# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/361a64c8-8bba-4231-8923-fab8598b9c36/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 MgSiO3 / Pna2_1 (33) / materials id 557803](https://mdr.nims.go.jp/datasets/50ac9b73-8051-466c-b053-358c107013a5) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.205211790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.850307819999999, 0.000000000000000 ] # b - 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symbol: Si # 17 coordinates: [ 0.433406005000000, 0.339425100000000, 0.202040940000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.933406005000000, 0.339425100000000, 0.202040940000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.183406005000000, 0.160574900000000, 0.202040940000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.683406005000000, 0.160574900000000, 0.202040940000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.284250460000000, 0.338606850000000, 0.796877280000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.784250460000000, 0.338606850000000, 0.796877280000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.066593995000000, 0.660574900000000, 0.702040940000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.566593995000000, 0.660574900000000, 0.702040940000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.215749540000000, 0.661393150000000, 0.296877280000000 ] mass: 28.085500 reduced_to: 25 - 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