# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a4de271-fe41-4e76-8f12-b1910d89cd7b/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 Ba12Cl5F19 / P-62m (189) / materials id 560641](https://mdr.nims.go.jp/datasets/7c0694f3-d1f9-45e1-915e-bd8f75a4a28b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 14.037419310000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.018709650000000, 12.156761720000000, 0.000000000000000 ] # b - 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symbol: F # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 36supercell: lattice: - [ 14.037419310000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.018709650000000, 12.156761720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.942744279999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.177898770000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.177898770000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.177898770000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.177898770000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.833708440000000, 0.310253160000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.833708440000000, 0.310253160000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 5 - 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