# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38470201-cc9e-42e1-be50-d38365826867/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 LiBr / Fm-3m (225) / materials id 23259](https://mdr.nims.go.jp/datasets/8a17d940-9b06-4eb7-a972-745a9aee744c) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.703606020000000, 2.703606020000000 ] # a - [ 2.703606020000000, 0.000000000000000, 2.703606020000000 ] # b - [ 2.703606020000000, 2.703606020000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.184938188590067, 0.184938188590067, 0.184938188590067 ] # a* - [ 0.184938188590067, -0.184938188590067, 0.184938188590067 ] # b* - [ 0.184938188590067, 0.184938188590067, -0.184938188590067 ] # c*unit_cell: lattice: - [ 5.407212040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.407212040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.407212040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 5supercell: lattice: - [ 10.814424080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.814424080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.814424080000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - 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