# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/688b578d-7eb1-4a52-90bf-73b27ee37a53/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 ZrO2 / Pbca (61) / materials id 776427](https://mdr.nims.go.jp/datasets/c8ad8530-12c5-422c-b9eb-587b1a7f4635) ## 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: - [ 5.528637690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.962587400000000, 0.000000000000000 ] # b - 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symbol: O # 93 coordinates: [ 0.085202865000000, 0.985190910000000, 0.077663935000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.585202865000000, 0.985190910000000, 0.077663935000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.085202865000000, 0.985190910000000, 0.577663935000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.585202865000000, 0.985190910000000, 0.577663935000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Zr) - [ 5.443477650000000, -0.178013320000000, -0.763253960000000 ] - [ -0.125954110000000, 5.653185200000000, -0.043289000000000 ] - [ -0.665824750000000, 0.040927780000000, 5.574150630000000 ]- # 2 (Zr) - [ 5.443477650000000, -0.178013320000000, 0.763253960000000 ] - [ -0.125954110000000, 5.653185200000000, 0.043289000000000 ] - [ 0.665824750000000, -0.040927780000000, 5.574150630000000 ]- # 3 (Zr) - [ 5.443477650000000, 0.178013320000000, -0.763253960000000 ] - [ 0.125954110000000, 5.653185200000000, 0.043289000000000 ] - 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