# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2fc56d4d-0ce5-4c5f-95a7-afd41a58c12c/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 InBr / Cmcm (63) / materials id 22870](https://mdr.nims.go.jp/datasets/4205ffa9-8efc-44ec-ac78-e35bdc53ddb9) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.234580350000000, -6.012783305000000, 0.000000000000000 ] # a - [ 2.234580350000000, 6.012783305000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.464690680000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.647305140000000, 0.352694860000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.352694860000000, 0.647305140000000, 0.250000000000000 ] mass: 79.904000 - symbol: In # 3 coordinates: [ 0.896110130000000, 0.103889870000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.103889870000000, 0.896110130000000, 0.250000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.223755659535805, -0.083156164896915, 0.000000000000000 ] # a* - [ 0.223755659535805, 0.083156164896915, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.223979682283387 ] # c*unit_cell: lattice: - [ 4.469160700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.025566610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.464690680000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.352694860000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.147305140000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.852694860000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.647305140000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.103889870000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.500000000000000, 0.396110130000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.500000000000000, 0.603889870000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 8 coordinates: [ 0.000000000000000, 0.896110130000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 6supercell: lattice: - [ 13.407482099999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 24.051133220000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.394072040000001 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.176347430000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.333333333333333, 0.176347430000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.666666666666667, 0.176347430000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.676347430000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.333333333333333, 0.676347430000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.666666666666667, 0.676347430000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.176347430000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.333333333333333, 0.176347430000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 9 coordinates: [ 0.666666666666667, 0.176347430000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 10 coordinates: [ 0.000000000000000, 0.676347430000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 11 coordinates: [ 0.333333333333333, 0.676347430000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 12 coordinates: [ 0.666666666666667, 0.676347430000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.176347430000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 14 coordinates: [ 0.333333333333333, 0.176347430000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 15 coordinates: [ 0.666666666666667, 0.176347430000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 16 coordinates: [ 0.000000000000000, 0.676347430000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 17 coordinates: [ 0.333333333333333, 0.676347430000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 18 coordinates: [ 0.666666666666667, 0.676347430000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 19 coordinates: [ 0.166666666666667, 0.073652570000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.073652570000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 21 coordinates: [ 0.833333333333333, 0.073652570000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 22 coordinates: [ 0.166666666666667, 0.573652570000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 23 coordinates: [ 0.500000000000000, 0.573652570000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 24 coordinates: [ 0.833333333333333, 0.573652570000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 25 coordinates: [ 0.166666666666667, 0.073652570000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 19 - 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symbol: In # 125 coordinates: [ 0.500000000000000, 0.801944935000000, 0.916666666666667 ] mass: 114.818000 reduced_to: 73 - symbol: In # 126 coordinates: [ 0.833333333333333, 0.801944935000000, 0.916666666666667 ] mass: 114.818000 reduced_to: 73 - symbol: In # 127 coordinates: [ 0.000000000000000, 0.448055065000000, 0.083333333333333 ] mass: 114.818000 reduced_to: 91 - symbol: In # 128 coordinates: [ 0.333333333333333, 0.448055065000000, 0.083333333333333 ] mass: 114.818000 reduced_to: 91 - symbol: In # 129 coordinates: [ 0.666666666666667, 0.448055065000000, 0.083333333333333 ] mass: 114.818000 reduced_to: 91 - symbol: In # 130 coordinates: [ 0.000000000000000, 0.948055065000000, 0.083333333333333 ] mass: 114.818000 reduced_to: 91 - symbol: In # 131 coordinates: [ 0.333333333333333, 0.948055065000000, 0.083333333333333 ] mass: 114.818000 reduced_to: 91 - symbol: In # 132 coordinates: [ 0.666666666666667, 0.948055065000000, 0.083333333333333 ] mass: 114.818000 reduced_to: 91 - symbol: In # 133 coordinates: [ 0.000000000000000, 0.448055065000000, 0.416666666666667 ] mass: 114.818000 reduced_to: 91 - symbol: In # 134 coordinates: [ 0.333333333333333, 0.448055065000000, 0.416666666666667 ] mass: 114.818000 reduced_to: 91 - symbol: In # 135 coordinates: [ 0.666666666666667, 0.448055065000000, 0.416666666666667 ] mass: 114.818000 reduced_to: 91 - symbol: In # 136 coordinates: [ 0.000000000000000, 0.948055065000000, 0.416666666666667 ] mass: 114.818000 reduced_to: 91 - symbol: In # 137 coordinates: [ 0.333333333333333, 0.948055065000000, 0.416666666666667 ] mass: 114.818000 reduced_to: 91 - symbol: In # 138 coordinates: [ 0.666666666666667, 0.948055065000000, 0.416666666666667 ] mass: 114.818000 reduced_to: 91 - symbol: In # 139 coordinates: [ 0.000000000000000, 0.448055065000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 91 - symbol: In # 140 coordinates: [ 0.333333333333333, 0.448055065000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 91 - symbol: In # 141 coordinates: [ 0.666666666666667, 0.448055065000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 91 - symbol: In # 142 coordinates: [ 0.000000000000000, 0.948055065000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 91 - 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