# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3fc4c4a3-93fb-4e92-8f8e-d2b041502cb9/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 HfO2 / Pbca (61) / materials id 1858](https://mdr.nims.go.jp/datasets/e416c728-b428-4ef0-92e2-d4ce075518b7) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.024308090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.944356980000000, 0.000000000000000 ] # b - 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symbol: Hf # 65 coordinates: [ 0.377287440000000, 0.115185470000000, 0.482074150000000 ] mass: 178.490000 reduced_to: 65 - symbol: Hf # 66 coordinates: [ 0.877287440000000, 0.115185470000000, 0.482074150000000 ] mass: 178.490000 reduced_to: 65 - symbol: Hf # 67 coordinates: [ 0.377287440000000, 0.115185470000000, 0.982074150000000 ] mass: 178.490000 reduced_to: 65 - symbol: Hf # 68 coordinates: [ 0.877287440000000, 0.115185470000000, 0.982074150000000 ] mass: 178.490000 reduced_to: 65 - symbol: Hf # 69 coordinates: [ 0.127287440000000, 0.384814530000000, 0.017925850000000 ] mass: 178.490000 reduced_to: 69 - symbol: Hf # 70 coordinates: [ 0.627287440000000, 0.384814530000000, 0.017925850000000 ] mass: 178.490000 reduced_to: 69 - symbol: Hf # 71 coordinates: [ 0.127287440000000, 0.384814530000000, 0.517925850000000 ] mass: 178.490000 reduced_to: 69 - symbol: Hf # 72 coordinates: [ 0.627287440000000, 0.384814530000000, 0.517925850000000 ] mass: 178.490000 reduced_to: 69 - symbol: Hf # 73 coordinates: [ 0.372712560000000, 0.884814530000000, 0.232074150000000 ] mass: 178.490000 reduced_to: 73 - 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symbol: Hf # 83 coordinates: [ 0.122712560000000, 0.884814530000000, 0.517925850000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 84 coordinates: [ 0.622712560000000, 0.884814530000000, 0.517925850000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 85 coordinates: [ 0.372712560000000, 0.615185470000000, 0.482074150000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 86 coordinates: [ 0.872712560000000, 0.615185470000000, 0.482074150000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 87 coordinates: [ 0.372712560000000, 0.615185470000000, 0.982074150000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 88 coordinates: [ 0.872712560000000, 0.615185470000000, 0.982074150000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 89 coordinates: [ 0.127287440000000, 0.115185470000000, 0.267925850000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 90 coordinates: [ 0.627287440000000, 0.115185470000000, 0.267925850000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 91 coordinates: [ 0.127287440000000, 0.115185470000000, 0.767925850000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 92 coordinates: [ 0.627287440000000, 0.115185470000000, 0.767925850000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 93 coordinates: [ 0.377287440000000, 0.384814530000000, 0.232074150000000 ] mass: 178.490000 reduced_to: 93 - symbol: Hf # 94 coordinates: [ 0.877287440000000, 0.384814530000000, 0.232074150000000 ] mass: 178.490000 reduced_to: 93 - symbol: Hf # 95 coordinates: [ 0.377287440000000, 0.384814530000000, 0.732074150000000 ] mass: 178.490000 reduced_to: 93 - symbol: Hf # 96 coordinates: [ 0.877287440000000, 0.384814530000000, 0.732074150000000 ] mass: 178.490000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -2.497343560000000, 0.030610890000000, -0.329434800000000 ] - [ 0.078951920000000, -2.490887720000000, 0.045399870000000 ] - [ -0.287250770000000, 0.015126000000000, -2.732740990000000 ]- # 2 (O) - [ -2.497343560000000, -0.030610890000000, 0.329434800000000 ] - [ -0.078951920000000, -2.490887720000000, 0.045399870000000 ] - [ 0.287250770000000, 0.015126000000000, -2.732740990000000 ]- # 3 (O) - 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