# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3aed62e4-a353-4043-9572-cac093b2b83c/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 CaHN / I4mm (107) / materials id 34932](https://mdr.nims.go.jp/datasets/6ee79dd8-790f-4e1a-8bf2-68431c4df35f) ## 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: "I4mm" number: 107 Hall_symbol: "I 4 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Ca # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.223730595000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.223730595000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.223730595000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.223730595000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.223730595000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.223730595000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.223730595000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.723730595000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.723730595000000 ] mass: 40.078000 reduced_to: 1 - 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