# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae5c3ffc-c697-44c2-b134-b3e0595aeaec/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 Hg2ClO / C2/c (15) / materials id 23395](https://mdr.nims.go.jp/datasets/b190b385-d7eb-4256-9003-b76604b50266) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Hg # 107 coordinates: [ 0.051964180000000, 0.098489960000000, 0.948389080000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 108 coordinates: [ 0.051964180000000, 0.598489960000000, 0.948389080000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 109 coordinates: [ 0.448035820000000, 0.348489960000000, 0.301610920000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 110 coordinates: [ 0.448035820000000, 0.848489960000000, 0.301610920000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 111 coordinates: [ 0.448035820000000, 0.348489960000000, 0.801610920000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 112 coordinates: [ 0.448035820000000, 0.848489960000000, 0.801610920000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 113 coordinates: [ 0.500000000000000, 0.453061210000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 114 coordinates: [ 0.500000000000000, 0.953061210000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 115 coordinates: [ 0.500000000000000, 0.453061210000000, 0.625000000000000 ] mass: 200.590000 reduced_to: 81 - 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