# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30887c6d-bfb3-4b34-a574-0424505b34d0/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 In7Br9 / Pa-3 (205) / materials id 28988](https://mdr.nims.go.jp/datasets/dd0c85ec-ef06-494a-8a37-d5af8fc3bbd3) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.364275129999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.364275129999999, 0.000000000000000 ] # b - 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symbol: In # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 64supercell: lattice: - [ 12.364275129999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.364275129999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.364275129999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.445489670000000, 0.704623620000000, 0.950214990000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.945489670000000, 0.795376380000000, 0.049785010000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.554510330000000, 0.204623620000000, 0.549785010000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.795376380000000, 0.049785010000000, 0.945489670000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.549785010000000, 0.554510330000000, 0.204623620000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.049785010000000, 0.945489670000000, 0.795376380000000 ] mass: 79.904000 reduced_to: 6 - 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