# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/11641bf9-13cb-40a0-bfe0-1fdb828d9e05/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 Na2Hf(HO)6 / R-3 (148) / materials id 643896](https://mdr.nims.go.jp/datasets/3a1c4727-0c00-45e7-a3ac-8201b36c1694) ## 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-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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: H # 9 coordinates: [ 0.671068740000000, 0.927623180000001, 0.358177700000000 ] mass: 1.007940 - symbol: O # 10 coordinates: [ 0.127531920000000, 0.709852800000000, 0.415620100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.709852810000000, 0.415620090000000, 0.127531920000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.415620100000000, 0.127531910000000, 0.709852810000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.872468090000000, 0.290147210000001, 0.584379900000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.290147200000000, 0.584379910000001, 0.872468090000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.584379900000000, 0.872468100000001, 0.290147200000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.168199535101798, 0.097110048964785, 0.071782516661727 ] # a* - [ -0.168199536408507, 0.097110045698012, 0.071782516661727 ] # b* - [ 0.000000001306709, -0.194220094662796, 0.071782516661727 ] # c*unit_cell: lattice: - [ 5.945319620000000, 0.000000040000000, 0.000000000000000 ] # a - 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