# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/732f034a-541e-41ad-9c0c-2ac59d0f869e/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 Si(HgO2)2 / Fddd (70) / materials id 779704](https://mdr.nims.go.jp/datasets/9048e1ea-0e08-4004-9dee-3699f921e458) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.391877645000000, 5.666198165000000 ] # a - [ 3.229287020000000, 0.000000000000000, 5.666198165000000 ] # b - [ 3.229287020000000, 5.391877645000000, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Hg # 3 coordinates: [ 0.933654040000000, 0.566345960000000, 0.933654040000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.566345960000000, 0.933654040000000, 0.566345960000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.316345960000000, 0.683654040000000, 0.316345960000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.683654040000000, 0.316345960000000, 0.683654040000000 ] mass: 200.590000 - symbol: O # 7 coordinates: [ 0.844432020000000, 0.317042980000000, 0.965521780000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.873003220000000, 0.965521780000000, 0.317042980000000 ] mass: 15.999400 - 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