# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76f4487e-3083-49df-aec6-9e90ead7df7a/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 CsPbBr3 / Pnma (62) / materials id 567681](https://mdr.nims.go.jp/datasets/a92f8611-7624-4716-88dd-0c38e0952137)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.658292360000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.540264340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.617448799999998 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.914109350000000,  0.750000000000000,  0.827791720000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.414109350000000,  0.750000000000000,  0.672208280000000 ]    mass: 132.905452  - symbol: Cs # 3    coordinates: [  0.585890650000000,  0.250000000000000,  0.327791720000000 ]    mass: 132.905452  - symbol: Cs # 4    coordinates: [  0.085890650000000,  0.250000000000000,  0.172208280000000 ]    mass: 132.905452  - symbol: Pb # 5    coordinates: [  0.835943600000000,  0.250000000000000,  0.561559020000000 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.164056400000000,  0.750000000000000,  0.438440980000000 ]    mass: 207.200000  - symbol: Pb # 7    coordinates: [  0.664056400000000,  0.750000000000000,  0.061559020000000 ]    mass: 207.200000  - symbol: Pb # 8    coordinates: [  0.335943600000000,  0.250000000000000,  0.938440980000000 ]    mass: 207.200000  - symbol: Br # 9    coordinates: [  0.529934820000000,  0.750000000000000,  0.887398280000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.197766820000000,  0.250000000000000,  0.786416170000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.660895400000000,  0.750000000000000,  0.498691610000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.160895400000000,  0.750000000000000,  0.001308390000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.839104600000000,  0.250000000000000,  0.998691610000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.970065180000000,  0.250000000000000,  0.387398280000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.302233180000000,  0.750000000000000,  0.286416170000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.697766820000000,  0.250000000000000,  0.713583830000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.029934820000000,  0.750000000000000,  0.612601720000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.470065180000000,  0.250000000000000,  0.112601720000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.339104600000000,  0.250000000000000,  0.501308390000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.802233180000000,  0.750000000000000,  0.213583830000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.103537971592320,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.220251493110201,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.060177709107790 ] # c*unit_cell:  lattice:  - [     9.658292360000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.540264340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.617448799999998 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.914109350000000,  0.750000000000000,  0.827791720000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.414109350000000,  0.750000000000000,  0.672208280000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.585890650000000,  0.250000000000000,  0.327791720000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.085890650000000,  0.250000000000000,  0.172208280000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Pb # 5    coordinates: [  0.835943600000000,  0.250000000000000,  0.561559020000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 6    coordinates: [  0.164056400000000,  0.750000000000000,  0.438440980000000 ]    mass: 207.200000    reduced_to: 6  - symbol: Pb # 7    coordinates: [  0.664056400000000,  0.750000000000000,  0.061559020000000 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 8    coordinates: [  0.335943600000000,  0.250000000000000,  0.938440980000000 ]    mass: 207.200000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.529934820000000,  0.750000000000000,  0.887398280000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.197766820000000,  0.250000000000000,  0.786416170000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.660895400000000,  0.750000000000000,  0.498691610000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.160895400000000,  0.750000000000000,  0.001308390000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.839104600000000,  0.250000000000000,  0.998691610000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.970065180000000,  0.250000000000000,  0.387398280000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.302233180000000,  0.750000000000000,  0.286416170000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.697766820000000,  0.250000000000000,  0.713583830000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.029934820000000,  0.750000000000000,  0.612601720000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.470065180000000,  0.250000000000000,  0.112601720000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.339104600000000,  0.250000000000000,  0.501308390000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.802233180000000,  0.750000000000000,  0.213583830000000 ]    mass: 79.904000    reduced_to: 20supercell:  lattice:  - [    19.316584720000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.620793020000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.617448799999998 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.457054675000000,  0.250000000000000,  0.827791720000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.957054675000000,  0.250000000000000,  0.827791720000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.457054675000000,  0.583333333333333,  0.827791720000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.957054675000000,  0.583333333333333,  0.827791720000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 5    coordinates: [  0.457054675000000,  0.916666666666667,  0.827791720000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.957054675000000,  0.916666666666667,  0.827791720000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 7    coordinates: [  0.207054675000000,  0.250000000000000,  0.672208280000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 8    coordinates: [  0.707054675000000,  0.250000000000000,  0.672208280000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 9    coordinates: [  0.207054675000000,  0.583333333333333,  0.672208280000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 10    coordinates: [  0.707054675000000,  0.583333333333333,  0.672208280000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 11    coordinates: [  0.207054675000000,  0.916666666666667,  0.672208280000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 12    coordinates: [  0.707054675000000,  0.916666666666667,  0.672208280000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 13    coordinates: [  0.292945325000000,  0.083333333333333,  0.327791720000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 14    coordinates: [  0.792945325000000,  0.083333333333333,  0.327791720000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 15    coordinates: [  0.292945325000000,  0.416666666666667,  0.327791720000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 16    coordinates: [  0.792945325000000,  0.416666666666667,  0.327791720000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 17    coordinates: [  0.292945325000000,  0.750000000000000,  0.327791720000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 18    coordinates: [  0.792945325000000,  0.750000000000000,  0.327791720000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 19    coordinates: [  0.042945325000000,  0.083333333333333,  0.172208280000000 ]    mass: 132.905452    reduced_to: 19  - symbol: Cs # 20    coordinates: [  0.542945325000000,  0.083333333333333,  0.172208280000000 ]    mass: 132.905452    reduced_to: 19  - symbol: Cs # 21    coordinates: [  0.042945325000000,  0.416666666666667,  0.172208280000000 ]    mass: 132.905452    reduced_to: 19  - symbol: Cs # 22    coordinates: [  0.542945325000000,  0.416666666666667,  0.172208280000000 ]    mass: 132.905452    reduced_to: 19  - symbol: Cs # 23    coordinates: [  0.042945325000000,  0.750000000000000,  0.172208280000000 ]    mass: 132.905452    reduced_to: 19  - symbol: Cs # 24    coordinates: [  0.542945325000000,  0.750000000000000,  0.172208280000000 ]    mass: 132.905452    reduced_to: 19  - symbol: Pb # 25    coordinates: [  0.417971800000000,  0.083333333333333,  0.561559020000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.917971800000000,  0.083333333333333,  0.561559020000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 27    coordinates: [  0.417971800000000,  0.416666666666667,  0.561559020000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 28    coordinates: [  0.917971800000000,  0.416666666666667,  0.561559020000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 29    coordinates: [  0.417971800000000,  0.750000000000000,  0.561559020000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 30    coordinates: [  0.917971800000000,  0.750000000000000,  0.561559020000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 31    coordinates: [  0.082028200000000,  0.250000000000000,  0.438440980000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 32    coordinates: [  0.582028200000000,  0.250000000000000,  0.438440980000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 33    coordinates: [  0.082028200000000,  0.583333333333333,  0.438440980000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 34    coordinates: [  0.582028200000000,  0.583333333333333,  0.438440980000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 35    coordinates: [  0.082028200000000,  0.916666666666667,  0.438440980000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 36    coordinates: [  0.582028200000000,  0.916666666666667,  0.438440980000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 37    coordinates: [  0.332028200000000,  0.250000000000000,  0.061559020000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 38    coordinates: [  0.832028200000000,  0.250000000000000,  0.061559020000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 39    coordinates: [  0.332028200000000,  0.583333333333333,  0.061559020000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 40    coordinates: [  0.832028200000000,  0.583333333333333,  0.061559020000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 41    coordinates: [  0.332028200000000,  0.916666666666667,  0.061559020000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 42    coordinates: [  0.832028200000000,  0.916666666666667,  0.061559020000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 43    coordinates: [  0.167971800000000,  0.083333333333333,  0.938440980000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 44    coordinates: [  0.667971800000000,  0.083333333333333,  0.938440980000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 45    coordinates: [  0.167971800000000,  0.416666666666667,  0.938440980000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 46    coordinates: [  0.667971800000000,  0.416666666666667,  0.938440980000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 47    coordinates: [  0.167971800000000,  0.750000000000000,  0.938440980000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 48    coordinates: [  0.667971800000000,  0.750000000000000,  0.938440980000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Br # 49    coordinates: [  0.264967410000000,  0.250000000000000,  0.887398280000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.764967410000000,  0.250000000000000,  0.887398280000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.264967410000000,  0.583333333333333,  0.887398280000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.764967410000000,  0.583333333333333,  0.887398280000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.264967410000000,  0.916666666666667,  0.887398280000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.764967410000000,  0.916666666666667,  0.887398280000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.098883410000000,  0.083333333333333,  0.786416170000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.598883410000000,  0.083333333333333,  0.786416170000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.098883410000000,  0.416666666666667,  0.786416170000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 58    coordinates: [  0.598883410000000,  0.416666666666667,  0.786416170000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 59    coordinates: [  0.098883410000000,  0.750000000000000,  0.786416170000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 60    coordinates: [  0.598883410000000,  0.750000000000000,  0.786416170000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 61    coordinates: [  0.330447700000000,  0.250000000000000,  0.498691610000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.830447700000000,  0.250000000000000,  0.498691610000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.330447700000000,  0.583333333333333,  0.498691610000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.830447700000000,  0.583333333333333,  0.498691610000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.330447700000000,  0.916666666666667,  0.498691610000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.830447700000000,  0.916666666666667,  0.498691610000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.080447700000000,  0.250000000000000,  0.001308390000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 68    coordinates: [  0.580447700000000,  0.250000000000000,  0.001308390000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 69    coordinates: [  0.080447700000000,  0.583333333333333,  0.001308390000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 70    coordinates: [  0.580447700000000,  0.583333333333333,  0.001308390000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 71    coordinates: [  0.080447700000000,  0.916666666666667,  0.001308390000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 72    coordinates: [  0.580447700000000,  0.916666666666667,  0.001308390000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 73    coordinates: [  0.419552300000000,  0.083333333333333,  0.998691610000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.919552300000000,  0.083333333333333,  0.998691610000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.419552300000000,  0.416666666666667,  0.998691610000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.919552300000000,  0.416666666666667,  0.998691610000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.419552300000000,  0.750000000000000,  0.998691610000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.919552300000000,  0.750000000000000,  0.998691610000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.485032590000000,  0.083333333333333,  0.387398280000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 80    coordinates: [  0.985032590000000,  0.083333333333333,  0.387398280000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 81    coordinates: [  0.485032590000000,  0.416666666666667,  0.387398280000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 82    coordinates: [  0.985032590000000,  0.416666666666667,  0.387398280000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 83    coordinates: [  0.485032590000000,  0.750000000000000,  0.387398280000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 84    coordinates: [  0.985032590000000,  0.750000000000000,  0.387398280000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 85    coordinates: [  0.151116590000000,  0.250000000000000,  0.286416170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 86    coordinates: [  0.651116590000000,  0.250000000000000,  0.286416170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 87    coordinates: [  0.151116590000000,  0.583333333333333,  0.286416170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 88    coordinates: [  0.651116590000000,  0.583333333333333,  0.286416170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 89    coordinates: [  0.151116590000000,  0.916666666666667,  0.286416170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 90    coordinates: [  0.651116590000000,  0.916666666666667,  0.286416170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 91    coordinates: [  0.348883410000000,  0.083333333333333,  0.713583830000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 92    coordinates: [  0.848883410000000,  0.083333333333333,  0.713583830000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 93    coordinates: [  0.348883410000000,  0.416666666666667,  0.713583830000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 94    coordinates: [  0.848883410000000,  0.416666666666667,  0.713583830000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 95    coordinates: [  0.348883410000000,  0.750000000000000,  0.713583830000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 96    coordinates: [  0.848883410000000,  0.750000000000000,  0.713583830000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 97    coordinates: [  0.014967410000000,  0.250000000000000,  0.612601720000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 98    coordinates: [  0.514967410000000,  0.250000000000000,  0.612601720000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 99    coordinates: [  0.014967410000000,  0.583333333333333,  0.612601720000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 100    coordinates: [  0.514967410000000,  0.583333333333333,  0.612601720000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 101    coordinates: [  0.014967410000000,  0.916666666666667,  0.612601720000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 102    coordinates: [  0.514967410000000,  0.916666666666667,  0.612601720000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 103    coordinates: [  0.235032590000000,  0.083333333333333,  0.112601720000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 104    coordinates: [  0.735032590000000,  0.083333333333333,  0.112601720000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 105    coordinates: [  0.235032590000000,  0.416666666666667,  0.112601720000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 106    coordinates: [  0.735032590000000,  0.416666666666667,  0.112601720000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 107    coordinates: [  0.235032590000000,  0.750000000000000,  0.112601720000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 108    coordinates: [  0.735032590000000,  0.750000000000000,  0.112601720000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 109    coordinates: [  0.169552300000000,  0.083333333333333,  0.501308390000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 110    coordinates: [  0.669552300000000,  0.083333333333333,  0.501308390000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 111    coordinates: [  0.169552300000000,  0.416666666666667,  0.501308390000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 112    coordinates: [  0.669552300000000,  0.416666666666667,  0.501308390000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 113    coordinates: [  0.169552300000000,  0.750000000000000,  0.501308390000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 114    coordinates: [  0.669552300000000,  0.750000000000000,  0.501308390000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 115    coordinates: [  0.401116590000000,  0.250000000000000,  0.213583830000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 116    coordinates: [  0.901116590000000,  0.250000000000000,  0.213583830000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 117    coordinates: [  0.401116590000000,  0.583333333333333,  0.213583830000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 118    coordinates: [  0.901116590000000,  0.583333333333333,  0.213583830000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 119    coordinates: [  0.401116590000000,  0.916666666666667,  0.213583830000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 120    coordinates: [  0.901116590000000,  0.916666666666667,  0.213583830000000 ]    mass: 79.904000    reduced_to: 115born_effective_charge:- # 1 (Cs)  - [  1.490207660000000,  0.000000000000000, -0.079679420000000 ]  - [  0.000000000000000,  1.183010010000000,  0.000000000000000 ]  - [  0.140822660000000,  0.000000000000000,  1.523287780000000 ]- # 2 (Cs)  - [  1.490207660000000,  0.000000000000000,  0.079679420000000 ]  - [  0.000000000000000,  1.183010010000000,  0.000000000000000 ]  - [ -0.140822660000000,  0.000000000000000,  1.523287780000000 ]- # 3 (Cs)  - [  1.490207660000000,  0.000000000000000,  0.079679420000000 ]  - [  0.000000000000000,  1.183010010000000,  0.000000000000000 ]  - [ -0.140822660000000,  0.000000000000000,  1.523287780000000 ]- # 4 (Cs)  - [  1.490207660000000,  0.000000000000000, -0.079679420000000 ]  - [  0.000000000000000,  1.183010010000000,  0.000000000000000 ]  - [  0.140822660000000,  0.000000000000000,  1.523287780000000 ]- # 5 (Pb)  - [  2.535613270000000,  0.000000000000000, -0.479775700000000 ]  - [  0.000000000000000,  4.085512050000000,  0.000000000000000 ]  - [ -0.467445130000000,  0.000000000000000,  2.701586950000000 ]- # 6 (Pb)  - [  2.535613270000000,  0.000000000000000, -0.479775700000000 ]  - [  0.000000000000000,  4.085512050000000,  0.000000000000000 ]  - [ -0.467445130000000,  0.000000000000000,  2.701586950000000 ]- # 7 (Pb)  - [  2.535613270000000,  0.000000000000000,  0.479775700000000 ]  - [  0.000000000000000,  4.085512050000000,  0.000000000000000 ]  - [  0.467445130000000,  0.000000000000000,  2.701586950000000 ]- # 8 (Pb)  - [  2.535613270000000,  0.000000000000000,  0.479775700000000 ]  - [  0.000000000000000,  4.085512050000000,  0.000000000000000 ]  - [  0.467445130000000,  0.000000000000000,  2.701586950000000 ]- # 9 (Br)  - [ -1.487880000000000,  0.000000000000000, -0.162564990000000 ]  - [  0.000000000000000, -2.001559010000000,  0.000000000000000 ]  - [ -0.150130010000000,  0.000000000000000, -1.402555740000000 ]- # 10 (Br)  - [ -1.267147370000000,  0.000000000000000, -0.532516010000000 ]  - [  0.000000000000000, -0.830067580000000,  0.000000000000000 ]  - [ -0.513461610000000,  0.000000000000000, -1.877160660000000 ]- # 11 (Br)  - [ -1.270793560000000,  0.000000000000000, -0.414794730000000 ]  - [  0.000000000000000, -2.436895470000000,  0.000000000000000 ]  - [ -0.344032690000000,  0.000000000000000, -0.945158330000000 ]- # 12 (Br)  - [ -1.270793560000000,  0.000000000000000,  0.414794730000000 ]  - [  0.000000000000000, -2.436895470000000,  0.000000000000000 ]  - [  0.344032690000000,  0.000000000000000, -0.945158330000000 ]- # 13 (Br)  - [ -1.270793560000000,  0.000000000000000,  0.414794730000000 ]  - [  0.000000000000000, -2.436895470000000,  0.000000000000000 ]  - [  0.344032690000000,  0.000000000000000, -0.945158330000000 ]- # 14 (Br)  - [ -1.487880000000000,  0.000000000000000,  0.162564990000000 ]  - [  0.000000000000000, -2.001559010000000,  0.000000000000000 ]  - [  0.150130010000000,  0.000000000000000, -1.402555740000000 ]- # 15 (Br)  - [ -1.267147370000000,  0.000000000000000,  0.532516010000000 ]  - [  0.000000000000000, -0.830067580000000,  0.000000000000000 ]  - [  0.513461610000000,  0.000000000000000, -1.877160660000000 ]- # 16 (Br)  - [ -1.267147370000000,  0.000000000000000,  0.532516010000000 ]  - [  0.000000000000000, -0.830067580000000,  0.000000000000000 ]  - [  0.513461610000000,  0.000000000000000, -1.877160660000000 ]- # 17 (Br)  - [ -1.487880000000000,  0.000000000000000,  0.162564990000000 ]  - [  0.000000000000000, -2.001559010000000,  0.000000000000000 ]  - [  0.150130010000000,  0.000000000000000, -1.402555740000000 ]- # 18 (Br)  - [ -1.487880000000000,  0.000000000000000, -0.162564990000000 ]  - [  0.000000000000000, -2.001559010000000,  0.000000000000000 ]  - [ -0.150130010000000,  0.000000000000000, -1.402555740000000 ]- # 19 (Br)  - [ -1.270793560000000,  0.000000000000000, -0.414794730000000 ]  - [  0.000000000000000, -2.436895470000000,  0.000000000000000 ]  - [ -0.344032690000000,  0.000000000000000, -0.945158330000000 ]- # 20 (Br)  - [ -1.267147370000000,  0.000000000000000, -0.532516010000000 ]  - [  0.000000000000000, -0.830067580000000,  0.000000000000000 ]  - [ -0.513461610000000,  0.000000000000000, -1.877160660000000 ]dielectric_constant:  - [  3.938091210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.510912420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.967916700000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0145987000000000,  0.0000000000000000, -0.0017048500000000 ]  - [   0.0011834000000000,  0.0000000000000000, -0.0011747300000000 ]  - [  -0.0013619700000000,  0.0023426700000000, -0.0006562500000000 ]  - [  -0.0000756900000000,  0.0023196900000000, -0.0005874100000000 ]  - [  -0.0013619700000000, -0.0023426700000000, -0.0006562500000000 ]  - [  -0.0000756900000000, -0.0023196900000000, -0.0005874100000000 ]  - [   0.0015011800000000,  0.0000000000000000,  0.0016610500000000 ]  - [   0.0015058200000000,  0.0000000000000000,  0.0004783100000000 ]  - [  -0.0001633700000000,  0.0021481700000000,  0.0007030600000000 ]  - [  -0.0001640600000000,  0.0025599200000000,  0.0002583700000000 ]  - [  -0.0001633700000000, -0.0021481700000000,  0.0007030600000000 ]  - [  -0.0001640600000000, -0.0025599200000000,  0.0002583700000000 ]  - [   0.0004177700000000,  0.0023736700000000, -0.0006077600000000 ]  - [   0.0004623800000000,  0.0023137900000000, -0.0004958300000000 ]  - [   0.0004177700000000, -0.0023736700000000, -0.0006077600000000 ]  - [   0.0004623800000000, -0.0023137900000000, -0.0004958300000000 ]  - [  -0.0007825900000000,  0.0000000000000000, -0.0011769000000000 ]  - [  -0.0007440300000000,  0.0000000000000000, -0.0011131700000000 ]  - [   0.0006134600000000,  0.0023391800000000,  0.0005012100000000 ]  - [   0.0000510300000000,  0.0022023000000000,  0.0008346500000000 ]  - [   0.0006134600000000, -0.0023391800000000,  0.0005012100000000 ]  - [   0.0000510300000000, -0.0022023000000000,  0.0008346500000000 ]  - [  -0.0006042000000000,  0.0000000000000000,  0.0010856800000000 ]  - [  -0.0009540400000000,  0.0000000000000000,  0.0012809600000000 ]  - [   0.0003127900000000, -0.0001515000000000,  0.0028832500000000 ]  - [   0.0020648900000000,  0.0000210300000000,  0.0013941700000000 ]  - [   0.0003127900000000,  0.0001515000000000,  0.0028832500000000 ]  - [   0.0020648900000000, -0.0000210300000000,  0.0013941700000000 ]  - [   0.0012976600000000,  0.0000000000000000,  0.0017223000000000 ]  - [   0.0019729000000000,  0.0000000000000000,  0.0014595100000000 ]  - [  -0.0013910200000000,  0.0000000000000000, -0.0015821700000000 ]  - [  -0.0019118700000000,  0.0000000000000000, -0.0018506900000000 ]  - [  -0.0014654200000000, -0.0000150400000000, -0.0015713200000000 ]  - [  -0.0020061700000000,  0.0000171300000000, -0.0015505200000000 ]  - [  -0.0014654200000000,  0.0000150400000000, -0.0015713200000000 ]  - [  -0.0020061700000000, -0.0000171300000000, -0.0015505200000000 ]  - [  -0.0018811400000000,  0.0000000000000000, -0.0004193600000000 ]  - [  -0.0010181500000000,  0.0000000000000000,  0.0019113900000000 ]  - [  -0.0018605600000000, -0.0003171200000000,  0.0013338100000000 ]  - [  -0.0012660800000000,  0.0001985200000000,  0.0017713700000000 ]  - [  -0.0018605600000000,  0.0003171200000000,  0.0013338100000000 ]  - [  -0.0012660800000000, -0.0001985200000000,  0.0017713700000000 ]  - [   0.0026834400000000,  0.0011696100000000, -0.0019512300000000 ]  - [   0.0033756100000000, -0.0012335800000000, -0.0000009700000000 ]  - [   0.0026834400000000, -0.0011696100000000, -0.0019512300000000 ]  - [   0.0033756100000000,  0.0012335800000000, -0.0000009700000000 ]  - [   0.0018496700000000,  0.0000000000000000, -0.0016002300000000 ]  - [   0.0016822500000000,  0.0000000000000000, -0.0014768300000000 ]  - [   0.0054268500000000,  0.0000000000000000,  0.0005336500000000 ]  - [   0.0043632500000000,  0.0000000000000000, -0.0002229100000000 ]  - [   0.0048344800000000,  0.0001705200000000,  0.0000832600000000 ]  - [   0.0044436100000000, -0.0004128000000000, -0.0000972500000000 ]  - [   0.0048344800000000, -0.0001705200000000,  0.0000832600000000 ]  - [   0.0044436100000000,  0.0004128000000000, -0.0000972500000000 ]  - [  -0.0001315600000000, -0.0001051600000000, -0.0000874300000000 ]  - [   0.0023676700000000, -0.0018145900000000, -0.0011849100000000 ]  - [  -0.0001315600000000,  0.0001051600000000, -0.0000874300000000 ]  - [   0.0023676700000000,  0.0018145900000000, -0.0011849100000000 ]  - [   0.0000169600000000,  0.0000000000000000,  0.0000049800000000 ]  - [   0.0003266100000000,  0.0000000000000000,  0.0000900800000000 ]  - [  -0.0043467000000000,  0.0000000000000000, -0.0042434100000000 ]  - [  -0.0045884800000000,  0.0000000000000000, -0.0041030400000000 ]  - [  -0.0043430200000000,  0.0000587200000000, -0.0041694700000000 ]  - [  -0.0045533800000000, -0.0000243100000000, -0.0041377500000000 ]  - [  -0.0043430200000000, -0.0000587200000000, -0.0041694700000000 ]  - [  -0.0045533800000000,  0.0000243100000000, -0.0041377500000000 ]  - [  -0.0048073800000000,  0.0000000000000000,  0.0043128800000000 ]  - [  -0.0036212400000000,  0.0000000000000000,  0.0049734300000000 ]  - [  -0.0048150300000000,  0.0003494900000000,  0.0043522900000000 ]  - [  -0.0042046700000000, -0.0003333300000000,  0.0038972800000000 ]  - [  -0.0048150300000000, -0.0003494900000000,  0.0043522900000000 ]  - [  -0.0042046700000000,  0.0003333300000000,  0.0038972800000000 ]  - [   0.0048729700000000,  0.0001400400000000, -0.0044128500000000 ]  - [   0.0042584900000000,  0.0000395100000000, -0.0040819600000000 ]  - [   0.0048729700000000, -0.0001400400000000, -0.0044128500000000 ]  - [   0.0042584900000000, -0.0000395100000000, -0.0040819600000000 ]  - [   0.0047253000000000,  0.0000000000000000, -0.0041963100000000 ]  - [   0.0042410900000000,  0.0000000000000000, -0.0040566400000000 ]  - [  -0.0044131300000000, -0.0000014600000000, -0.0003261300000000 ]  - [  -0.0049455800000000, -0.0000226600000000,  0.0000048100000000 ]  - [  -0.0044131300000000,  0.0000014600000000, -0.0003261300000000 ]  - [  -0.0049455800000000,  0.0000226600000000,  0.0000048100000000 ]  - [  -0.0046232300000000,  0.0000000000000000, -0.0000671800000000 ]  - [  -0.0049385600000000,  0.0000000000000000, -0.0000061300000000 ]  - [  -0.0002236400000000,  0.0000000000000000,  0.0001163400000000 ]  - [  -0.0000971900000000,  0.0000000000000000, -0.0000052000000000 ]  - [  -0.0002050200000000, -0.0000190900000000,  0.0000976200000000 ]  - [  -0.0000570900000000, -0.0000454100000000, -0.0000588500000000 ]  - [  -0.0002050200000000,  0.0000190900000000,  0.0000976200000000 ]  - [  -0.0000570900000000,  0.0000454100000000, -0.0000588500000000 ]  - [   0.0023474500000000,  0.0013771500000000,  0.0003262700000000 ]  - [  -0.0001182600000000,  0.0000027400000000,  0.0001154000000000 ]  - [   0.0023474500000000, -0.0013771500000000,  0.0003262700000000 ]  - [  -0.0001182600000000, -0.0000027400000000,  0.0001154000000000 ]  - [   0.0003600000000000,  0.0000000000000000, -0.0001439300000000 ]  - [  -0.0000421600000000,  0.0000000000000000,  0.0000678100000000 ]  - [   0.0046080300000000,  0.0000000000000000,  0.0000056800000000 ]  - [   0.0058630800000000,  0.0000000000000000, -0.0003734200000000 ]  - [   0.0046459200000000, -0.0000159400000000,  0.0000193300000000 ]  - [   0.0051609600000000,  0.0000436900000000,  0.0001196900000000 ]  - [   0.0046459200000000,  0.0000159400000000,  0.0000193300000000 ]  - [   0.0051609600000000, -0.0000436900000000,  0.0001196900000000 ]  - [  -0.0047664000000000, -0.0002081400000000,  0.0001584200000000 ]  - [  -0.0051887000000000,  0.0000650300000000, -0.0004023700000000 ]  - [  -0.0047664000000000,  0.0002081400000000,  0.0001584200000000 ]  - [  -0.0051887000000000, -0.0000650300000000, -0.0004023700000000 ]  - [  -0.0047894300000000,  0.0000000000000000,  0.0000904700000000 ]  - [  -0.0048711300000000,  0.0000000000000000, -0.0000499100000000 ]  - [   0.0043654800000000, -0.0000547800000000,  0.0040117200000000 ]  - [   0.0046039600000000,  0.0000308800000000,  0.0042998000000000 ]  - [   0.0043654800000000,  0.0000547800000000,  0.0040117200000000 ]  - [   0.0046039600000000, -0.0000308800000000,  0.0042998000000000 ]  - [   0.0044193800000000,  0.0000000000000000,  0.0040461800000000 ]  - [   0.0045958600000000,  0.0000000000000000,  0.0042106500000000 ]  - [   0.0002610000000000,  0.0000000000000000,  0.0004172000000000 ]  - [  -0.0003688600000000,  0.0000000000000000, -0.0002739800000000 ]  - [   0.0000357100000000,  0.0000016100000000,  0.0000945900000000 ]  - [  -0.0003112000000000, -0.0000483200000000, -0.0001938700000000 ]  - [   0.0000357100000000, -0.0000016100000000,  0.0000945900000000 ]  - [  -0.0003112000000000,  0.0000483200000000, -0.0001938700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0162114900000000,  0.0000000000000000, -0.0005835600000000 ]  - [   0.0003933300000000,  0.0000000000000000, -0.0011519000000000 ]  - [   0.0005729500000000,  0.0023225900000000, -0.0005094600000000 ]  - [  -0.0007116300000000,  0.0023507000000000, -0.0005786100000000 ]  - [   0.0005729500000000, -0.0023225900000000, -0.0005094600000000 ]  - [  -0.0007116300000000, -0.0023507000000000, -0.0005786100000000 ]  - [   0.0000711800000000,  0.0000000000000000,  0.0006609100000000 ]  - [   0.0000761200000000,  0.0000000000000000,  0.0018433100000000 ]  - [  -0.0006242900000000,  0.0025227000000000,  0.0004627800000000 ]  - [  -0.0006238200000000,  0.0021110900000000,  0.0009076400000000 ]  - [  -0.0006242900000000, -0.0025227000000000,  0.0004627800000000 ]  - [  -0.0006238200000000, -0.0021110900000000,  0.0009076400000000 ]  - [   0.0003687400000000,  0.0022961100000000, -0.0005578400000000 ]  - [   0.0003239400000000,  0.0023566900000000, -0.0006699500000000 ]  - [   0.0003687400000000, -0.0022961100000000, -0.0005578400000000 ]  - [   0.0003239400000000, -0.0023566900000000, -0.0006699500000000 ]  - [  -0.0007953100000000,  0.0000000000000000, -0.0011497800000000 ]  - [  -0.0008342800000000,  0.0000000000000000, -0.0012137000000000 ]  - [   0.0001725600000000,  0.0023311800000000,  0.0006655400000000 ]  - [   0.0007333800000000,  0.0024678600000000,  0.0003317300000000 ]  - 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