# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3183569d-cb0d-484d-8e4f-23dec5c9ee39/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 Ba3LaBr9 / Pc (7) / materials id 772024](https://mdr.nims.go.jp/datasets/572d02ea-9c10-4e7d-ab12-1243dc26829d) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.893636890000000, 0.000000000000000, 0.022660390000000 ] # a - [ 0.000000000000000, 7.406745580000000, 0.000000000000000 ] # b - 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symbol: Ba # 12 coordinates: [ 0.716226720000000, 0.507725595000000, 0.808058610000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.688488680000000, 0.492932735000000, 0.070513000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.688488680000000, 0.992932735000000, 0.070513000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.716226720000000, 0.492274405000000, 0.308058610000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.716226720000000, 0.992274405000000, 0.308058610000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 17 coordinates: [ 0.780291460000000, 0.238122845000000, 0.692345050000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.780291460000000, 0.738122845000000, 0.692345050000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.812008110000000, 0.243087190000000, 0.930331180000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.812008110000000, 0.743087190000000, 0.930331180000000 ] mass: 137.327000 reduced_to: 19 - 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