# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40684214-56d4-4394-8a9f-043b5b117988/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 BaYF5 / P4/mmm (123) / materials id 778079](https://mdr.nims.go.jp/datasets/b5b2b4d3-ec21-45f6-86a5-22365b20a3e3) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.841591790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.841591790000000, 0.000000000000000 ] # b - 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[ 3.841591790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.841591790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.603749230000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.186667010000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.813332990000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.186667010000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.813332990000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 7supercell: lattice: - 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