# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0839b06-02d1-488a-9b08-d8157a3e30c0/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 K2HgS2 / Pbcm (57) / materials id 28859](https://mdr.nims.go.jp/datasets/9379d9a9-b2e1-47d7-be7e-5ef98b02f335) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.755715420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.031439260000001, 0.000000000000000 ] # b - 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symbol: Hg # 72 coordinates: [ 0.713955670000000, 0.669381950000000, 0.875000000000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 73 coordinates: [ 0.286044330000000, 0.330618050000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.286044330000000, 0.830618050000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.286044330000000, 0.330618050000000, 0.625000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.286044330000000, 0.830618050000000, 0.625000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.713955670000000, 0.080618050000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 78 coordinates: [ 0.713955670000000, 0.580618050000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 79 coordinates: [ 0.713955670000000, 0.080618050000000, 0.625000000000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 80 coordinates: [ 0.713955670000000, 0.580618050000000, 0.625000000000000 ] mass: 200.590000 reduced_to: 77born_effective_charge:- # 1 (S) - 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