# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac9cb92e-591b-4d47-aa35-5a39455068e7/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 Hg2P2S7 / C2 (5) / materials id 27171](https://mdr.nims.go.jp/datasets/c884e8da-2e21-453a-8029-d5d7898d87b3) ## 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: "C2" number: 5 Hall_symbol: "C 2y"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 # 78 coordinates: [ 0.708505750000000, 0.751197635000000, 0.094373720000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 79 coordinates: [ 0.708505750000000, 0.251197635000000, 0.594373720000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 80 coordinates: [ 0.708505750000000, 0.751197635000000, 0.594373720000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 81 coordinates: [ 0.291494250000000, 0.251197635000000, 0.405626280000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 82 coordinates: [ 0.291494250000000, 0.751197635000000, 0.405626280000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 83 coordinates: [ 0.291494250000000, 0.251197635000000, 0.905626280000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 84 coordinates: [ 0.291494250000000, 0.751197635000000, 0.905626280000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 85 coordinates: [ 0.208505750000000, 0.001197635000000, 0.094373720000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 86 coordinates: [ 0.208505750000000, 0.501197635000000, 0.094373720000000 ] mass: 200.590000 reduced_to: 77 - 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