# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/deaefdf4-5f62-423b-83d6-bf3ae1869a30/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 Rb2HgF4 / I4/mmm (139) / materials id 8962](https://mdr.nims.go.jp/datasets/56c321de-54e3-434d-a999-e9c64e515ac0) ## 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: "I4/mmm" number: 139 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, 1 ]primitive_cell: lattice: - 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symbol: Hg # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - 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