# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/447e33a1-d6c0-4cc1-a007-f5594ae89f8b/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 BaYCl5 / C2/c (15) / materials id 756564](https://mdr.nims.go.jp/datasets/0bfb27d9-6c4a-45bb-b66a-eafda0ca0833) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Cl # 9 coordinates: [ 0.804356580000000, 0.179648300000000, 0.501778510000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.195643420000000, 0.820351700000000, 0.498221490000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.372514390000000, 0.627485610000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.179648300000000, 0.804356580000000, 0.001778510000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.724695900000000, 0.787440380000000, 0.904938440000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.787440380000000, 0.724695900000000, 0.404938440000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.183112724600138, -0.052642062253884, 0.009830238352430 ] # a* - [ 0.183112724600138, 0.052642062253884, 0.009830238352430 ] # b* - [ -0.000283495080593, 0.000000000000000, 0.148883933284945 ] # c*unit_cell: lattice: - [ 5.460558740000000, 0.000000000000000, 0.010397640000000 ] # a - [ 0.000000000000000, 18.996216279999999, 0.000000000000000 ] # b - 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symbol: Cl # 27 coordinates: [ 0.756068140000000, 0.031372240000000, 0.904938440000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 28 coordinates: [ 0.256068140000000, 0.468627760000000, 0.404938440000000 ] mass: 35.453000 reduced_to: 18supercell: lattice: - [ 10.921117479999999, 0.000000000000000, 0.020795280000000 ] # a - [ 0.000000000000000, 18.996216279999999, 0.000000000000000 ] # b - [ -0.721079740000000, 0.000000000000000, 13.431909900000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.671423720000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.671423720000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.671423720000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.671423720000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.828576280000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 5 - 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