# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08f13650-75b4-4298-b3ad-01cd253c413f/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 / C2/c (15) / materials id 752675](https://mdr.nims.go.jp/datasets/d9004088-4dbf-4573-93d3-c40664cf4b32) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: F # 105 coordinates: [ 0.386922610000000, 0.034688140000000, 0.453272225000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 106 coordinates: [ 0.886922610000000, 0.034688140000000, 0.453272225000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 107 coordinates: [ 0.386922610000000, 0.034688140000000, 0.953272225000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 108 coordinates: [ 0.886922610000000, 0.034688140000000, 0.953272225000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 109 coordinates: [ 0.136922610000000, 0.465311860000000, 0.203272225000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 110 coordinates: [ 0.636922610000000, 0.465311860000000, 0.203272225000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 111 coordinates: [ 0.136922610000000, 0.465311860000000, 0.703272225000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 112 coordinates: [ 0.636922610000000, 0.465311860000000, 0.703272225000000 ] mass: 18.998403 reduced_to: 69born_effective_charge:- # 1 (Ba) - 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