# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7b179ed-84be-4654-9bd0-aa81ba6093e2/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 InTeBr / P2_1/c (14) / materials id 29236](https://mdr.nims.go.jp/datasets/94f04141-b861-4044-9de3-a7dd8024bec7) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.325065140000000, 0.000000000000000, -0.125792560000000 ] # a - [ 0.000000000000000, 7.508130809999999, 0.000000000000000 ] # b - 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symbol: Br # 142 coordinates: [ 0.659175390000000, 0.469588916666667, 0.794238490000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 143 coordinates: [ 0.159175390000000, 0.802922250000000, 0.794238490000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 144 coordinates: [ 0.659175390000000, 0.802922250000000, 0.794238490000000 ] mass: 79.904000 reduced_to: 133born_effective_charge:- # 1 (In) - [ 1.708082010000000, -0.361826400000000, -0.510747390000000 ] - [ 0.149586070000000, 3.020124760000000, 0.438190870000000 ] - [ -0.492806640000000, 0.089735250000000, 2.741175590000000 ]- # 2 (In) - [ 1.708082010000000, 0.361826400000000, -0.510747390000000 ] - [ -0.149586070000000, 3.020124760000000, -0.438190870000000 ] - [ -0.492806640000000, -0.089735250000000, 2.741175590000000 ]- # 3 (In) - [ 1.708082010000000, -0.361826400000000, -0.510747390000000 ] - [ 0.149586070000000, 3.020124760000000, 0.438190870000000 ] - [ -0.492806640000000, 0.089735250000000, 2.741175590000000 ]- # 4 (In) - 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