# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a88a62c-5dea-40a5-acc8-e59cdaefd693/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 BaLiP / P-6m2 (187) / materials id 10615](https://mdr.nims.go.jp/datasets/c25ccb88-48d9-45c1-bbfe-44f93fcf53cd) ## 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: "P-6m2" number: 187 Hall_symbol: "P -6 2"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.377930990000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.188965500000000, 3.791399450000000, 0.000000000000000 ] # b - 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symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3supercell: lattice: - [ 17.511723960000001, 0.000000000000000, 0.000000000000000 ] # a - [ -8.755862000000000, 15.165597800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.368626670000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - 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