# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8271011-f9b0-4492-9606-cf137fb3dd4e/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 CaCN2 / R-3m (166) / materials id 4124](https://mdr.nims.go.jp/datasets/f088e2c3-5602-408e-af97-da7bd4b57f14) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ca # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 82 - 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