# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8fcb1c5-3d02-4896-92ae-cf11d424eef4/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 Ba3AlF9 / Pnc2 (30) / materials id 555438](https://mdr.nims.go.jp/datasets/6ab9698c-f6c4-4a07-b7b6-539ecf9ae334) ## 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: "Pnc2" number: 30 Hall_symbol: "P 2 -2bc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.533165990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.855755960000000, 0.000000000000000 ] # b - 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symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.856822980000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.740463720000000, 0.687754060000000, 0.198229320000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.740463720000000, 0.812245940000000, 0.698229320000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.248665550000000, 0.772308540000000, 0.279546090000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.996226290000000, 0.144362390000000, 0.004760110000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.751334450000000, 0.227691460000000, 0.279546090000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.759865040000000, 0.889858610000000, 0.401429980000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.003773710000000, 0.855637610000000, 0.004760110000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.003773710000000, 0.644362390000000, 0.504760110000000 ] mass: 137.327000 reduced_to: 10 - 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