# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d225cc63-7d89-4cf2-87e8-e44e6f65356a/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 BaTiF6 / R-3m (166) / materials id 8291](https://mdr.nims.go.jp/datasets/1a409f35-5b0b-46a2-8d94-9cab2f7f197c) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.135104150093750, 0.078002417389220, 0.138868461145382 ] # a* - [ -0.135104150093750, 0.078002417599989, 0.138868461145382 ] # b* - [ -0.000000000000000, -0.156004834989209, 0.138868461145382 ] # c*unit_cell: lattice: - [ 7.401697130000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.700848560000000, 6.410057740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.201059130000000 ] # c points: - symbol: F # 1 coordinates: [ 0.883363160000000, 0.766726320000000, 0.342868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.233273680000000, 0.116636840000000, 0.342868550000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.116636840000000, 0.233273680000000, 0.657131450000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.116636840000000, 0.883363160000000, 0.657131450000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.766726320000000, 0.883363160000000, 0.657131450000000 ] mass: 18.998403 reduced_to: 5 - 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