# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b9c8033-1426-48ad-9067-fa5f6b2f268c/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 Sr4Br6O / P6_3mc (186) / materials id 556049](https://mdr.nims.go.jp/datasets/ba2d8cdf-d126-4f67-b919-d8c43266c08e) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.796972309999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.898486160000000, 8.484426910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.505312520000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.799615200000000, 0.599230410000000, 0.998619420000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.400769590000000, 0.200384800000000, 0.998619420000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.584054640000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.200384800000000, 0.799615200000000, 0.498619420000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.599230410000000, 0.799615200000000, 0.498619420000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.200384800000000, 0.400769590000000, 0.498619420000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.084054640000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.799615200000000, 0.200384800000000, 0.998619420000000 ] mass: 87.620000 - symbol: Br # 9 coordinates: [ 0.533682400000000, 0.067364810000000, 0.293580190000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.466317600000000, 0.932635190000000, 0.793580190000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.533682400000000, 0.466317600000000, 0.293580190000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.139259200000000, 0.860740800000000, 0.111967280000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.721481590000000, 0.860740800000000, 0.111967280000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.860740800000000, 0.721481590000000, 0.611967280000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.067364810000000, 0.533682400000000, 0.793580190000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.932635190000000, 0.466317600000000, 0.293580190000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.278518410000000, 0.139259200000000, 0.611967280000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.139259200000000, 0.278518410000000, 0.111967280000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.466317600000000, 0.533682400000000, 0.793580190000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.860740800000000, 0.139259200000000, 0.611967280000000 ] mass: 79.904000 - symbol: O # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.398744700000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.898744700000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.102072351371176, 0.058931499536055, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117862998951805, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133238955384632 ] # c*unit_cell: lattice: - [ 9.796972309999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.898486160000000, 8.484426910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.505312520000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.799615200000000, 0.599230410000000, 0.998619420000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.400769590000000, 0.200384800000000, 0.998619420000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.584054640000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.200384800000000, 0.799615200000000, 0.498619420000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.599230410000000, 0.799615200000000, 0.498619420000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.200384800000000, 0.400769590000000, 0.498619420000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.084054640000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.799615200000000, 0.200384800000000, 0.998619420000000 ] mass: 87.620000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.533682400000000, 0.067364810000000, 0.293580190000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.466317600000000, 0.932635190000000, 0.793580190000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.533682400000000, 0.466317600000000, 0.293580190000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.139259200000000, 0.860740800000000, 0.111967280000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.721481590000000, 0.860740800000000, 0.111967280000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.860740800000000, 0.721481590000000, 0.611967280000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.067364810000000, 0.533682400000000, 0.793580190000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.932635190000000, 0.466317600000000, 0.293580190000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.278518410000000, 0.139259200000000, 0.611967280000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.139259200000000, 0.278518410000000, 0.111967280000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.466317600000000, 0.533682400000000, 0.793580190000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.860740800000000, 0.139259200000000, 0.611967280000000 ] mass: 79.904000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.398744700000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.898744700000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 9.796972309999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.898486160000000, 8.484426910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.010625040000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.799615200000000, 0.599230410000000, 0.499309710000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.799615200000000, 0.599230410000000, 0.999309710000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.400769590000000, 0.200384800000000, 0.499309710000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.400769590000000, 0.200384800000000, 0.999309710000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.292027320000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.792027320000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.200384800000000, 0.799615200000000, 0.249309710000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.200384800000000, 0.799615200000000, 0.749309710000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.599230410000000, 0.799615200000000, 0.249309710000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.599230410000000, 0.799615200000000, 0.749309710000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.200384800000000, 0.400769590000000, 0.249309710000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.200384800000000, 0.400769590000000, 0.749309710000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.042027320000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.542027320000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.799615200000000, 0.200384800000000, 0.499309710000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.799615200000000, 0.200384800000000, 0.999309710000000 ] mass: 87.620000 reduced_to: 15 - symbol: Br # 17 coordinates: [ 0.533682400000000, 0.067364810000000, 0.146790095000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.533682400000000, 0.067364810000000, 0.646790095000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.466317600000000, 0.932635190000000, 0.396790095000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.466317600000000, 0.932635190000000, 0.896790095000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 21 coordinates: [ 0.533682400000000, 0.466317600000000, 0.146790095000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.533682400000000, 0.466317600000000, 0.646790095000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.139259200000000, 0.860740800000000, 0.055983640000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.139259200000000, 0.860740800000000, 0.555983640000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 25 coordinates: [ 0.721481590000000, 0.860740800000000, 0.055983640000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.721481590000000, 0.860740800000000, 0.555983640000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.860740800000000, 0.721481590000000, 0.305983640000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.860740800000000, 0.721481590000000, 0.805983640000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 29 coordinates: [ 0.067364810000000, 0.533682400000000, 0.396790095000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.067364810000000, 0.533682400000000, 0.896790095000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.932635190000000, 0.466317600000000, 0.146790095000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.932635190000000, 0.466317600000000, 0.646790095000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 33 coordinates: [ 0.278518410000000, 0.139259200000000, 0.305983640000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.278518410000000, 0.139259200000000, 0.805983640000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.139259200000000, 0.278518410000000, 0.055983640000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.139259200000000, 0.278518410000000, 0.555983640000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 37 coordinates: [ 0.466317600000000, 0.533682400000000, 0.396790095000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.466317600000000, 0.533682400000000, 0.896790095000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.860740800000000, 0.139259200000000, 0.305983640000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.860740800000000, 0.139259200000000, 0.805983640000000 ] mass: 79.904000 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.199372350000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.699372350000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.449372350000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949372350000000 ] mass: 15.999400 reduced_to: 43born_effective_charge:- # 1 (Sr) - [ 2.572966040000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.450643690000000, 0.140628180000000 ] - [ 0.000000000000000, 0.111378040000000, 2.474533160000000 ]- # 2 (Sr) - [ 2.481224277500000, -0.052967131279720, -0.121787576502431 ] - [ -0.052967131270892, 2.542385452500000, -0.070314090071771 ] - [ -0.096456211957226, -0.055689019943157, 2.474533160000000 ]- # 3 (Sr) - [ 2.345130100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.345130100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.880240070000000 ]- # 4 (Sr) - [ 2.481224277500000, 0.052967131387849, -0.121787576502431 ] - [ 0.052967131162762, 2.542385452500000, 0.070314089928229 ] - [ -0.096456211957226, 0.055689020056843, 2.474533160000000 ]- # 5 (Sr) - [ 2.481224277500000, -0.052967131279720, 0.121787576502431 ] - [ -0.052967131270892, 2.542385452500000, 0.070314090071771 ] - [ 0.096456211957226, 0.055689019943157, 2.474533160000000 ]- # 6 (Sr) - [ 2.572966040000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.450643690000000, -0.140628180000000 ] - [ -0.000000000000000, -0.111378040000000, 2.474533160000000 ]- # 7 (Sr) - [ 2.345130100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.345130100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.880240070000000 ]- # 8 (Sr) - [ 2.481224277500000, 0.052967131387849, 0.121787576502431 ] - [ 0.052967131162762, 2.542385452500000, -0.070314089928229 ] - [ 0.096456211957226, -0.055689020056843, 2.474533160000000 ]- # 9 (Br) - [ -1.086521720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.303605160000000, 0.061243230000000 ] - [ 0.000000000000000, 0.084724590000000, -1.432873860000000 ]- # 10 (Br) - [ -1.086521720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.303605160000000, -0.061243230000000 ] - [ -0.000000000000000, -0.084724590000000, -1.432873860000000 ]- # 11 (Br) - [ -1.249334300000000, 0.093999887090187, 0.053038193048370 ] - [ 0.093999886690728, -1.140792580000000, -0.030621614968744 ] - [ 0.073373647184212, -0.042362295043240, -1.432873860000000 ]- # 12 (Br) - [ -1.139938770000000, -0.228283400000000, -0.119649870000000 ] - [ -0.228283400000000, -1.403537730000000, 0.069079880000000 ] - [ -0.108339260000000, 0.062549700000000, -1.161745870000000 ]- # 13 (Br) - [ -1.139938766337715, 0.228283398389655, 0.119649866097495 ] - [ 0.228283397381503, -1.403537733662285, 0.069079886900359 ] - [ 0.108339259083997, 0.062549701458872, -1.161745870000000 ]- # 14 (Br) - [ -1.535337213662284, 0.000000002599473, -0.000000003902505 ] - [ 0.000000001629369, -1.008139286337715, 0.138159766900359 ] - [ -0.000000000916003, 0.125099401458872, -1.161745870000000 ]- # 15 (Br) - [ -1.249334300000000, -0.093999886898291, 0.053038193048370 ] - [ -0.093999886882624, -1.140792580000000, 0.030621615031256 ] - [ 0.073373647184212, 0.042362294956760, -1.432873860000000 ]- # 16 (Br) - [ -1.249334300000000, -0.093999886898291, -0.053038193048370 ] - [ -0.093999886882624, -1.140792580000000, -0.030621615031256 ] - [ -0.073373647184212, -0.042362294956760, -1.432873860000000 ]- # 17 (Br) - [ -1.139938766337715, 0.228283398389655, -0.119649866097495 ] - [ 0.228283397381503, -1.403537733662285, -0.069079886900359 ] - [ -0.108339259083997, -0.062549701458872, -1.161745870000000 ]- # 18 (Br) - [ -1.535337213662284, 0.000000002599473, 0.000000003902505 ] - [ 0.000000001629369, -1.008139286337715, -0.138159766900359 ] - [ 0.000000000916003, -0.125099401458872, -1.161745870000000 ]- # 19 (Br) - [ -1.249334300000000, 0.093999887090187, -0.053038193048370 ] - [ 0.093999886690728, -1.140792580000000, 0.030621614968744 ] - [ -0.073373647184212, 0.042362295043240, -1.432873860000000 ]- # 20 (Br) - [ -1.139938770000000, -0.228283400000000, 0.119649870000000 ] - [ -0.228283400000000, -1.403537730000000, -0.069079880000000 ] - [ 0.108339260000000, -0.062549700000000, -1.161745870000000 ]- # 21 (O) - [ -2.480139620000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.480139620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.519980340000000 ]- # 22 (O) - [ -2.480139620000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.480139620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.519980340000000 ]dielectric_constant: - [ 3.613343540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.613343530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.649023010000000 ]displacements:- atom: 1 displacement: [ -0.0049999999996875, 0.0086602540380248, 0.0000000000000000 ] forces: - [ 0.0176229900000000, -0.0601402300000000, -0.0064966400000000 ] - [ 0.0001707800000000, -0.0026053900000000, 0.0009087500000000 ] - [ 0.0093155100000000, 0.0075144400000000, -0.0008633400000000 ] - [ 0.0021497100000000, 0.0011735600000000, 0.0010798400000000 ] - [ 0.0012479100000000, 0.0014664000000000, 0.0053790800000000 ] - [ 0.0011248600000000, 0.0005930800000000, -0.0049548100000000 ] - [ 0.0034128700000000, -0.0021794400000000, 0.0012976200000000 ] - [ 0.0023096800000000, -0.0028173300000000, 0.0016226000000000 ] - [ -0.0034280900000000, -0.0006928600000000, -0.0003602100000000 ] - [ -0.0034345700000000, -0.0019722500000000, 0.0037986100000000 ] - [ -0.0012991300000000, 0.0027068100000000, 0.0013952900000000 ] - [ -0.0012991600000000, 0.0027060800000000, 0.0003016600000000 ] - [ -0.0001367800000000, -0.0000667500000000, -0.0035979200000000 ] - [ -0.0031968900000000, -0.0025999300000000, -0.0045836000000000 ] - [ -0.0111451700000000, 0.0148459000000000, -0.0010093800000000 ] - [ -0.0020905400000000, 0.0013284700000000, 0.0010305100000000 ] - [ -0.0000058500000000, 0.0015189400000000, 0.0006545400000000 ] - [ 0.0001961900000000, -0.0000468000000000, 0.0012795300000000 ] - [ 0.0004569000000000, -0.0026137700000000, 0.0015729700000000 ] - [ 0.0000894600000000, -0.0019755800000000, 0.0008123300000000 ] - [ 0.0014447900000000, -0.0005251100000000, 0.0009681100000000 ] - [ 0.0005799200000000, 0.0006656900000000, 0.0014945400000000 ] - [ -0.0008215300000000, 0.0004069700000000, -0.0010451700000000 ] - [ -0.0011263000000000, 0.0022314200000000, -0.0009928400000000 ] - [ 0.0007735800000000, 0.0003336000000000, -0.0009610600000000 ] - [ -0.0042607600000000, 0.0076232500000000, 0.0009956300000000 ] - [ -0.0009308400000000, 0.0038343200000000, -0.0042463300000000 ] - [ -0.0004021300000000, 0.0013428700000000, -0.0014290600000000 ] - [ 0.0020008100000000, 0.0025975900000000, 0.0003159300000000 ] - [ 0.0016785700000000, 0.0011017100000000, 0.0013277700000000 ] - [ -0.0016042000000000, -0.0005522000000000, 0.0006650800000000 ] - [ -0.0047742500000000, 0.0025421400000000, -0.0012768300000000 ] - [ -0.0012834200000000, -0.0006997100000000, -0.0011854200000000 ] - 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