# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e2a16f0b-9688-4c0b-9c7b-b91b846ddccd/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 K3H5Pd / P4/mbm (127) / materials id 642736](https://mdr.nims.go.jp/datasets/debd0f11-2f68-4d6d-86b2-b619e40666d9) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.243012640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.243012640000000, 0.000000000000000 ] # b - 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symbol: H # 122 coordinates: [ 0.692442790000000, 0.057557210000000, 0.100285430000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 123 coordinates: [ 0.192442790000000, 0.557557210000000, 0.100285430000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 124 coordinates: [ 0.692442790000000, 0.557557210000000, 0.100285430000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 125 coordinates: [ 0.192442790000000, 0.057557210000000, 0.600285430000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 126 coordinates: [ 0.692442790000000, 0.057557210000000, 0.600285430000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 127 coordinates: [ 0.192442790000000, 0.557557210000000, 0.600285430000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 128 coordinates: [ 0.692442790000000, 0.557557210000000, 0.600285430000000 ] mass: 1.007940 reduced_to: 121 - symbol: Pd # 129 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 130 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - 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