# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b5a4f84-1b99-41e4-8a5c-2ef4e7440ff7/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 BaLu2O4 / Pnma (62) / materials id 752442](https://mdr.nims.go.jp/datasets/898c5bc3-22bf-42a9-8c31-4abdd5988245) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.205997320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.349241200000000, 0.000000000000000 ] # b - 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symbol: O # 94 coordinates: [ 0.290488130000000, 0.437500000000000, 0.347038420000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.290488130000000, 0.687500000000000, 0.347038420000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.290488130000000, 0.937500000000000, 0.347038420000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.209511870000000, 0.062500000000000, 0.847038420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.209511870000000, 0.312500000000000, 0.847038420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.209511870000000, 0.562500000000000, 0.847038420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.209511870000000, 0.812500000000000, 0.847038420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.112381730000000, 0.062500000000000, 0.516855490000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.112381730000000, 0.312500000000000, 0.516855490000000 ] mass: 15.999400 reduced_to: 101 - 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