# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/143229bf-4d16-4911-9350-1b3c3add5ec1/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 Na2ZrO3 / C2/c (15) / materials id 990440](https://mdr.nims.go.jp/datasets/86cb83f2-39c2-43ef-953f-3cb5b7a931d6) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Zr # 9 coordinates: [ 0.418294080000000, 0.581705920000000, 0.750000000000000 ] mass: 91.224000 - symbol: Zr # 10 coordinates: [ 0.581705920000000, 0.418294080000000, 0.250000000000000 ] mass: 91.224000 - symbol: Zr # 11 coordinates: [ 0.249326690000000, 0.750673310000000, 0.250000000000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.750673310000000, 0.249326690000000, 0.750000000000000 ] mass: 91.224000 - symbol: O # 13 coordinates: [ 0.508447220000000, 0.678490420000000, 0.144809070000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.321509580000000, 0.491552780000000, 0.355190930000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.491552780000000, 0.321509580000000, 0.855190930000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.678490420000000, 0.508447220000000, 0.644809070000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.421069620000000, 0.879161140000000, 0.645098920000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.120838860000000, 0.578930380000000, 0.854901080000000 ] mass: 15.999400 - 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