# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6a467f1-350a-4ed4-b7b5-dc40e29c87b4/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 KSc2F7 / Cmmm (65) / materials id 28439](https://mdr.nims.go.jp/datasets/a6cff8d8-1f8b-494f-a76f-c01ca543c6f5) ## 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: "Cmmm" number: 65 Hall_symbol: "-C 2 2"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, 3 ]primitive_cell: lattice: - 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symbol: F # 9 coordinates: [ 0.955842100000000, 0.666069960000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.153417845681021, -0.094229513943239, 0.000000000000000 ] # a* - [ 0.153417845681021, 0.094229513943239, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.247295598212788 ] # c*unit_cell: lattice: - [ 6.518146540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.612386270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.043743630000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: Sc # 3 coordinates: [ 0.500000000000000, 0.192954190000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 3 - 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