# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee5797bd-761b-4096-b1ba-816062236060/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 Ca2HfO4 / Pbam (55) / materials id 752413](https://mdr.nims.go.jp/datasets/babadf07-ecc3-43f9-819a-7324d767ba2c) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 5.673798190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.769892540000001, 0.000000000000000 ] # b - 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symbol: O # 112 coordinates: [ 0.931038375000000, 0.194221680000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Ca) - [ 2.723877820000000, 0.167973610000000, 0.000000000000000 ] - [ 0.372874050000000, 2.288889090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.202675730000000 ]- # 2 (Ca) - [ 2.723877820000000, -0.167973610000000, 0.000000000000000 ] - [ -0.372874050000000, 2.288889090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.202675730000000 ]- # 3 (Ca) - [ 2.723877820000000, -0.167973610000000, 0.000000000000000 ] - [ -0.372874050000000, 2.288889090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.202675730000000 ]- # 4 (Ca) - [ 2.723877820000000, 0.167973610000000, 0.000000000000000 ] - [ 0.372874050000000, 2.288889090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.202675730000000 ]- # 5 (Hf) - [ 3.710522170000000, -0.335755910000000, 0.000000000000000 ] - [ -0.457472990000000, 4.809124020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.011042190000000 ]- # 6 (Hf) - [ 3.710522170000000, 0.335755910000000, 0.000000000000000 ] - [ 0.457472990000000, 4.809124020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.011042190000000 ]- # 7 (O) - [ -2.158009540000000, 0.304798970000000, 0.000000000000000 ] - [ 0.429130840000000, -2.799159160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.158345660000000 ]- # 8 (O) - [ -2.421129360000000, -0.355310600000000, 0.000000000000000 ] - [ -0.294439330000000, -1.894291930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.049851170000000 ]- # 9 (O) - [ -2.421129360000000, 0.355310600000000, 0.000000000000000 ] - [ 0.294439330000000, -1.894291930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.049851170000000 ]- # 10 (O) - [ -2.158009540000000, -0.304798970000000, 0.000000000000000 ] - [ -0.429130840000000, -2.799159160000000, 0.000000000000000 ] - 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