# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec89f6a6-a777-470a-bace-3d62da7522ae/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 HfZrO4 / Cmmm (65) / materials id 754478](https://mdr.nims.go.jp/datasets/8d0692ed-2a1e-41cd-aaa5-307d268d0b89) ## 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: "Cmmm" number: 65 Hall_symbol: "-C 2 2"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, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.000000000000000, 0.310533748823349 ] # c*unit_cell: lattice: - [ 6.827297320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.841834270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.220261900000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 3 - symbol: Zr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.196186350000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.693033490000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - 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symbol: O # 128 coordinates: [ 0.750000000000000, 0.903483255000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 129 coordinates: [ 0.250000000000000, 0.403483255000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 130 coordinates: [ 0.750000000000000, 0.403483255000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 131 coordinates: [ 0.250000000000000, 0.903483255000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 132 coordinates: [ 0.750000000000000, 0.903483255000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 133 coordinates: [ 0.151906825000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 134 coordinates: [ 0.651906825000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 135 coordinates: [ 0.151906825000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 136 coordinates: [ 0.651906825000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 137 coordinates: [ 0.151906825000000, 0.250000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 138 coordinates: [ 0.651906825000000, 0.250000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 139 coordinates: [ 0.151906825000000, 0.750000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 140 coordinates: [ 0.651906825000000, 0.750000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 141 coordinates: [ 0.151906825000000, 0.250000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 142 coordinates: [ 0.651906825000000, 0.250000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 143 coordinates: [ 0.151906825000000, 0.750000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 144 coordinates: [ 0.651906825000000, 0.750000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Hf) - 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