# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0bcdddd-8b57-4b9b-85e7-085e94e76262/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 CsMgH3 / R-3m (166) / materials id 23751](https://mdr.nims.go.jp/datasets/378013a6-9116-477e-b82f-203246e194b1) ## 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: "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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: H # 9 coordinates: [ 0.698863170000000, 0.280177100000003, 0.698863170000000 ] mass: 1.007940 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.499999990000002, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.621384490000000, 0.621384480000003, 0.621384490000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.378615510000000, 0.378615500000002, 0.378615510000000 ] mass: 24.305000 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.786044310000000, 0.786044310000002, 0.786044310000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.213955680000000, 0.213955690000003, 0.213955680000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.163045982523104, 0.094134641948296, 0.045277685054110 ] # a* - [ -0.163045982523104, 0.094134641641331, 0.045277685054110 ] # b* - [ -0.000000000000000, -0.188269283589627, 0.045277685054110 ] # c*unit_cell: lattice: - 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