# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb0155fa-a0f2-495d-8028-4fb23b6278e3/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 CaSn(BO3)2 / R-3 (148) / materials id 14398](https://mdr.nims.go.jp/datasets/c03eee56-4ce1-46f6-8de3-77d42ad8083e) ## 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-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ca # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 97 - symbol: Sn # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - 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