# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/924109dd-a646-4206-bd78-aa3a161a3c69/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 SrClF / P4/nmm (129) / materials id 22957](https://mdr.nims.go.jp/datasets/f2d7423c-d5ad-495d-b0db-12fe7d0568ab) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.091619860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.091619860000000, 0.000000000000000 ] # b - 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symbol: Cl # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.678271410000000 ] mass: 35.453000 reduced_to: 55 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.399051070000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.399051070000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.399051070000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.399051070000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.399051070000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.399051070000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.399051070000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.399051070000000 ] mass: 87.620000 reduced_to: 73 - 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symbol: Sr # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.600948930000000 ] mass: 87.620000 reduced_to: 91born_effective_charge:- # 1 (F) - [ -1.290088930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.290088940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.490385820000000 ]- # 2 (F) - [ -1.290088940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.290088930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.490385820000000 ]- # 3 (Cl) - [ -1.244831600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.244831600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.063732680000000 ]- # 4 (Cl) - [ -1.244831600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.244831600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.063732680000000 ]- # 5 (Sr) - [ 2.534920540000000, 0.000000000000000, 0.000000000000000 ] - 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