# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a4b288d-2544-4657-b790-3b4ba1dc796e/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 BaBrF / P4/nmm (129) / materials id 23070](https://mdr.nims.go.jp/datasets/2507b863-b6cc-4b51-b90a-5dec8298a437) ## 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: - [ 4.483039500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.483039500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.419236540000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.647972340000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.352027660000000 ] mass: 79.904000 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.807035170000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.192964830000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.223062946467458, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.223062946467458, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134784757785873 ] # c*unit_cell: lattice: - [ 4.483039500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.483039500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.419236540000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.647972340000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.352027660000000 ] mass: 79.904000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.807035170000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.192964830000000 ] mass: 137.327000 reduced_to: 6supercell: lattice: - [ 13.449118500000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.449118500000001, 0.000000000000000 ] # b - 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symbol: Ba # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.596482415000000 ] mass: 137.327000 reduced_to: 91born_effective_charge:- # 1 (F) - [ -1.424801010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.424801010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.599871560000000 ]- # 2 (F) - [ -1.424801010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.424801010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.599871560000000 ]- # 3 (Br) - [ -1.281224650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.281224650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.124158360000000 ]- # 4 (Br) - [ -1.281224650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.281224650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.124158360000000 ]- # 5 (Ba) - [ 2.706025650000000, 0.000000000000000, 0.000000000000000 ] - 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