# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6cdb6cd-264b-4d22-aa96-fcfc65d4fe6d/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 InBr3 / C2/m (12) / materials id 570219](https://mdr.nims.go.jp/datasets/dbfddc5b-a1d3-4832-92a3-70adb855b9c8) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.375465860000000, -5.842370420000000, 0.011655270000000 ] # a - [ 3.375465860000000, 5.842370420000000, 0.011655270000000 ] # b - [ -2.172094360000000, 0.000000000000000, 6.454278690000000 ] # c points: - symbol: In # 1 coordinates: [ 0.166650070000000, 0.833349930000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 2 coordinates: [ 0.833349930000000, 0.166650070000000, 0.500000000000000 ] mass: 114.818000 - symbol: Br # 3 coordinates: [ 0.775218100000000, 0.775218100000000, 0.258467980000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.576526900000000, 0.926864020000000, 0.739688730000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.224781900000000, 0.224781900000000, 0.741532020000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.423473100000000, 0.073135980000000, 0.260311270000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.926864020000000, 0.576526900000000, 0.739688730000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.073135980000000, 0.423473100000000, 0.260311270000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.147955771760279, -0.085581701271177, 0.049792380032780 ] # a* - [ 0.147955771760279, 0.085581701271177, 0.049792380032780 ] # b* - [ -0.000534363187817, 0.000000000000000, 0.154756148705062 ] # c*unit_cell: lattice: - [ 6.750931720000000, 0.000000000000000, 0.023310540000000 ] # a - [ 0.000000000000000, 11.684740840000000, 0.000000000000000 ] # b - [ -2.172094360000000, 0.000000000000000, 6.454278690000000 ] # c points: - symbol: In # 1 coordinates: [ 0.500000000000000, 0.333349930000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.000000000000000, 0.166650070000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.000000000000000, 0.833349930000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 4 coordinates: [ 0.500000000000000, 0.666650070000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 2 - symbol: Br # 5 coordinates: [ 0.275218100000000, 0.500000000000000, 0.258467980000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.751695460000000, 0.175168560000000, 0.739688730000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.724781900000000, 0.500000000000000, 0.741532020000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.748304540000000, 0.324831440000000, 0.260311270000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.251695460000000, 0.324831440000000, 0.739688730000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.248304540000000, 0.175168560000000, 0.260311270000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.775218100000000, 0.000000000000000, 0.258467980000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 12 coordinates: [ 0.251695460000000, 0.675168560000000, 0.739688730000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 13 coordinates: [ 0.224781900000000, 0.000000000000000, 0.741532020000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 14 coordinates: [ 0.248304540000000, 0.824831440000000, 0.260311270000000 ] mass: 79.904000 reduced_to: 8 - 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symbol: Br # 114 coordinates: [ 0.875847730000000, 0.412415720000000, 0.369844365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 115 coordinates: [ 0.375847730000000, 0.912415720000000, 0.369844365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 116 coordinates: [ 0.875847730000000, 0.912415720000000, 0.369844365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 117 coordinates: [ 0.375847730000000, 0.412415720000000, 0.869844365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 118 coordinates: [ 0.875847730000000, 0.412415720000000, 0.869844365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 119 coordinates: [ 0.375847730000000, 0.912415720000000, 0.869844365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 120 coordinates: [ 0.875847730000000, 0.912415720000000, 0.869844365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 121 coordinates: [ 0.374152270000000, 0.337584280000000, 0.130155635000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 122 coordinates: [ 0.874152270000000, 0.337584280000000, 0.130155635000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 123 coordinates: [ 0.374152270000000, 0.837584280000000, 0.130155635000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 124 coordinates: [ 0.874152270000000, 0.837584280000000, 0.130155635000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 125 coordinates: [ 0.374152270000000, 0.337584280000000, 0.630155635000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 126 coordinates: [ 0.874152270000000, 0.337584280000000, 0.630155635000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 127 coordinates: [ 0.374152270000000, 0.837584280000000, 0.630155635000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 128 coordinates: [ 0.874152270000000, 0.837584280000000, 0.630155635000000 ] mass: 79.904000 reduced_to: 73born_effective_charge:- # 1 (In) - [ 3.602842980000000, -0.000000000000000, -0.004365140000000 ] - [ 0.000000000000000, 3.602204790000000, -0.000000000000000 ] - [ -0.005922950000000, -0.000000000000000, 2.167617900000000 ]- # 2 (In) - [ 3.602842980000000, -0.000000000000000, -0.004365140000000 ] - 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