# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6447354f-e6ca-4452-8901-5db95f236391/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 Ag2Se / Pnma (62) / materials id 568971](https://mdr.nims.go.jp/datasets/8b28b35b-7678-4209-970f-4c0631721ad9)

## 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,   2 ]primitive_cell:  lattice:  - [     6.947021770000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.817930030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.903646020000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.912632770000000,  0.250000000000000,  0.202711690000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.087367230000000,  0.750000000000000,  0.797288310000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.101340110000000,  0.250000000000000,  0.569896580000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.587367230000000,  0.750000000000000,  0.702711690000000 ]    mass: 107.868200  - symbol: Ag # 5    coordinates: [  0.398659890000000,  0.750000000000000,  0.069896580000000 ]    mass: 107.868200  - symbol: Ag # 6    coordinates: [  0.898659890000000,  0.750000000000000,  0.430103420000000 ]    mass: 107.868200  - symbol: Ag # 7    coordinates: [  0.601340110000000,  0.250000000000000,  0.930103420000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.412632770000000,  0.250000000000000,  0.297288310000000 ]    mass: 107.868200  - symbol: Se # 9    coordinates: [  0.292441790000000,  0.750000000000000,  0.460669510000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.792441790000000,  0.750000000000000,  0.039330490000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.207558210000000,  0.250000000000000,  0.960669510000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.707558210000000,  0.250000000000000,  0.539330490000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.143946576404640,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.207558016362475,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.144850995706179 ] # c*unit_cell:  lattice:  - [     6.947021770000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.817930030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.903646020000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.912632770000000,  0.250000000000000,  0.202711690000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.087367230000000,  0.750000000000000,  0.797288310000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.101340110000000,  0.250000000000000,  0.569896580000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.587367230000000,  0.750000000000000,  0.702711690000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.398659890000000,  0.750000000000000,  0.069896580000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.898659890000000,  0.750000000000000,  0.430103420000000 ]    mass: 107.868200    reduced_to: 6  - symbol: Ag # 7    coordinates: [  0.601340110000000,  0.250000000000000,  0.930103420000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.412632770000000,  0.250000000000000,  0.297288310000000 ]    mass: 107.868200    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.292441790000000,  0.750000000000000,  0.460669510000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.792441790000000,  0.750000000000000,  0.039330490000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.207558210000000,  0.250000000000000,  0.960669510000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.707558210000000,  0.250000000000000,  0.539330490000000 ]    mass: 78.960000    reduced_to: 12supercell:  lattice:  - [    13.894043540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.453790090000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.807292040000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.456316385000000,  0.083333333333333,  0.101355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.956316385000000,  0.083333333333333,  0.101355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.456316385000000,  0.416666666666667,  0.101355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.956316385000000,  0.416666666666667,  0.101355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 5    coordinates: [  0.456316385000000,  0.750000000000000,  0.101355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.956316385000000,  0.750000000000000,  0.101355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 7    coordinates: [  0.456316385000000,  0.083333333333333,  0.601355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 8    coordinates: [  0.956316385000000,  0.083333333333333,  0.601355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 9    coordinates: [  0.456316385000000,  0.416666666666667,  0.601355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 10    coordinates: [  0.956316385000000,  0.416666666666667,  0.601355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 11    coordinates: [  0.456316385000000,  0.750000000000000,  0.601355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 12    coordinates: [  0.956316385000000,  0.750000000000000,  0.601355845000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 13    coordinates: [  0.043683615000000,  0.250000000000000,  0.398644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.543683615000000,  0.250000000000000,  0.398644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 15    coordinates: [  0.043683615000000,  0.583333333333333,  0.398644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 16    coordinates: [  0.543683615000000,  0.583333333333333,  0.398644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 17    coordinates: [  0.043683615000000,  0.916666666666667,  0.398644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 18    coordinates: [  0.543683615000000,  0.916666666666667,  0.398644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 19    coordinates: [  0.043683615000000,  0.250000000000000,  0.898644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 20    coordinates: [  0.543683615000000,  0.250000000000000,  0.898644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 21    coordinates: [  0.043683615000000,  0.583333333333333,  0.898644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 22    coordinates: [  0.543683615000000,  0.583333333333333,  0.898644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 23    coordinates: [  0.043683615000000,  0.916666666666667,  0.898644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 24    coordinates: [  0.543683615000000,  0.916666666666667,  0.898644155000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 25    coordinates: [  0.050670055000000,  0.083333333333333,  0.284948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.550670055000000,  0.083333333333333,  0.284948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 27    coordinates: [  0.050670055000000,  0.416666666666667,  0.284948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 28    coordinates: [  0.550670055000000,  0.416666666666667,  0.284948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 29    coordinates: [  0.050670055000000,  0.750000000000000,  0.284948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 30    coordinates: [  0.550670055000000,  0.750000000000000,  0.284948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 31    coordinates: [  0.050670055000000,  0.083333333333333,  0.784948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 32    coordinates: [  0.550670055000000,  0.083333333333333,  0.784948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 33    coordinates: [  0.050670055000000,  0.416666666666667,  0.784948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 34    coordinates: [  0.550670055000000,  0.416666666666667,  0.784948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 35    coordinates: [  0.050670055000000,  0.750000000000000,  0.784948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 36    coordinates: [  0.550670055000000,  0.750000000000000,  0.784948290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 37    coordinates: [  0.293683615000000,  0.250000000000000,  0.351355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.793683615000000,  0.250000000000000,  0.351355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 39    coordinates: [  0.293683615000000,  0.583333333333333,  0.351355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 40    coordinates: [  0.793683615000000,  0.583333333333333,  0.351355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 41    coordinates: [  0.293683615000000,  0.916666666666667,  0.351355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 42    coordinates: [  0.793683615000000,  0.916666666666667,  0.351355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 43    coordinates: [  0.293683615000000,  0.250000000000000,  0.851355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 44    coordinates: [  0.793683615000000,  0.250000000000000,  0.851355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 45    coordinates: [  0.293683615000000,  0.583333333333333,  0.851355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 46    coordinates: [  0.793683615000000,  0.583333333333333,  0.851355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 47    coordinates: [  0.293683615000000,  0.916666666666667,  0.851355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 48    coordinates: [  0.793683615000000,  0.916666666666667,  0.851355845000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 49    coordinates: [  0.199329945000000,  0.250000000000000,  0.034948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.699329945000000,  0.250000000000000,  0.034948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 51    coordinates: [  0.199329945000000,  0.583333333333333,  0.034948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 52    coordinates: [  0.699329945000000,  0.583333333333333,  0.034948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 53    coordinates: [  0.199329945000000,  0.916666666666667,  0.034948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 54    coordinates: [  0.699329945000000,  0.916666666666667,  0.034948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 55    coordinates: [  0.199329945000000,  0.250000000000000,  0.534948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 56    coordinates: [  0.699329945000000,  0.250000000000000,  0.534948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 57    coordinates: [  0.199329945000000,  0.583333333333333,  0.534948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 58    coordinates: [  0.699329945000000,  0.583333333333333,  0.534948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 59    coordinates: [  0.199329945000000,  0.916666666666667,  0.534948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 60    coordinates: [  0.699329945000000,  0.916666666666667,  0.534948290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 61    coordinates: [  0.449329945000000,  0.250000000000000,  0.215051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 62    coordinates: [  0.949329945000000,  0.250000000000000,  0.215051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 63    coordinates: [  0.449329945000000,  0.583333333333333,  0.215051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 64    coordinates: [  0.949329945000000,  0.583333333333333,  0.215051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 65    coordinates: [  0.449329945000000,  0.916666666666667,  0.215051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 66    coordinates: [  0.949329945000000,  0.916666666666667,  0.215051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 67    coordinates: [  0.449329945000000,  0.250000000000000,  0.715051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 68    coordinates: [  0.949329945000000,  0.250000000000000,  0.715051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 69    coordinates: [  0.449329945000000,  0.583333333333333,  0.715051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 70    coordinates: [  0.949329945000000,  0.583333333333333,  0.715051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 71    coordinates: [  0.449329945000000,  0.916666666666667,  0.715051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 72    coordinates: [  0.949329945000000,  0.916666666666667,  0.715051710000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 73    coordinates: [  0.300670055000000,  0.083333333333333,  0.465051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 74    coordinates: [  0.800670055000000,  0.083333333333333,  0.465051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 75    coordinates: [  0.300670055000000,  0.416666666666667,  0.465051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 76    coordinates: [  0.800670055000000,  0.416666666666667,  0.465051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 77    coordinates: [  0.300670055000000,  0.750000000000000,  0.465051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 78    coordinates: [  0.800670055000000,  0.750000000000000,  0.465051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 79    coordinates: [  0.300670055000000,  0.083333333333333,  0.965051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 80    coordinates: [  0.800670055000000,  0.083333333333333,  0.965051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 81    coordinates: [  0.300670055000000,  0.416666666666667,  0.965051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 82    coordinates: [  0.800670055000000,  0.416666666666667,  0.965051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 83    coordinates: [  0.300670055000000,  0.750000000000000,  0.965051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 84    coordinates: [  0.800670055000000,  0.750000000000000,  0.965051710000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 85    coordinates: [  0.206316385000000,  0.083333333333333,  0.148644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 86    coordinates: [  0.706316385000000,  0.083333333333333,  0.148644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 87    coordinates: [  0.206316385000000,  0.416666666666667,  0.148644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 88    coordinates: [  0.706316385000000,  0.416666666666667,  0.148644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 89    coordinates: [  0.206316385000000,  0.750000000000000,  0.148644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 90    coordinates: [  0.706316385000000,  0.750000000000000,  0.148644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 91    coordinates: [  0.206316385000000,  0.083333333333333,  0.648644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 92    coordinates: [  0.706316385000000,  0.083333333333333,  0.648644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 93    coordinates: [  0.206316385000000,  0.416666666666667,  0.648644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 94    coordinates: [  0.706316385000000,  0.416666666666667,  0.648644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 95    coordinates: [  0.206316385000000,  0.750000000000000,  0.648644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 96    coordinates: [  0.706316385000000,  0.750000000000000,  0.648644155000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Se # 97    coordinates: [  0.146220895000000,  0.250000000000000,  0.230334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 98    coordinates: [  0.646220895000000,  0.250000000000000,  0.230334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 99    coordinates: [  0.146220895000000,  0.583333333333333,  0.230334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 100    coordinates: [  0.646220895000000,  0.583333333333333,  0.230334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 101    coordinates: [  0.146220895000000,  0.916666666666667,  0.230334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 102    coordinates: [  0.646220895000000,  0.916666666666667,  0.230334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 103    coordinates: [  0.146220895000000,  0.250000000000000,  0.730334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 104    coordinates: [  0.646220895000000,  0.250000000000000,  0.730334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 105    coordinates: [  0.146220895000000,  0.583333333333333,  0.730334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 106    coordinates: [  0.646220895000000,  0.583333333333333,  0.730334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 107    coordinates: [  0.146220895000000,  0.916666666666667,  0.730334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 108    coordinates: [  0.646220895000000,  0.916666666666667,  0.730334755000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 109    coordinates: [  0.396220895000000,  0.250000000000000,  0.019665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 110    coordinates: [  0.896220895000000,  0.250000000000000,  0.019665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 111    coordinates: [  0.396220895000000,  0.583333333333333,  0.019665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 112    coordinates: [  0.896220895000000,  0.583333333333333,  0.019665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 113    coordinates: [  0.396220895000000,  0.916666666666667,  0.019665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 114    coordinates: [  0.896220895000000,  0.916666666666667,  0.019665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 115    coordinates: [  0.396220895000000,  0.250000000000000,  0.519665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 116    coordinates: [  0.896220895000000,  0.250000000000000,  0.519665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 117    coordinates: [  0.396220895000000,  0.583333333333333,  0.519665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 118    coordinates: [  0.896220895000000,  0.583333333333333,  0.519665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 119    coordinates: [  0.396220895000000,  0.916666666666667,  0.519665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 120    coordinates: [  0.896220895000000,  0.916666666666667,  0.519665245000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 121    coordinates: [  0.103779105000000,  0.083333333333333,  0.480334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 122    coordinates: [  0.603779105000000,  0.083333333333333,  0.480334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 123    coordinates: [  0.103779105000000,  0.416666666666667,  0.480334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 124    coordinates: [  0.603779105000000,  0.416666666666667,  0.480334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 125    coordinates: [  0.103779105000000,  0.750000000000000,  0.480334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 126    coordinates: [  0.603779105000000,  0.750000000000000,  0.480334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 127    coordinates: [  0.103779105000000,  0.083333333333333,  0.980334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 128    coordinates: [  0.603779105000000,  0.083333333333333,  0.980334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 129    coordinates: [  0.103779105000000,  0.416666666666667,  0.980334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 130    coordinates: [  0.603779105000000,  0.416666666666667,  0.980334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 131    coordinates: [  0.103779105000000,  0.750000000000000,  0.980334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 132    coordinates: [  0.603779105000000,  0.750000000000000,  0.980334755000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 133    coordinates: [  0.353779105000000,  0.083333333333333,  0.269665245000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 134    coordinates: [  0.853779105000000,  0.083333333333333,  0.269665245000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 135    coordinates: [  0.353779105000000,  0.416666666666667,  0.269665245000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 136    coordinates: [  0.853779105000000,  0.416666666666667,  0.269665245000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 137    coordinates: [  0.353779105000000,  0.750000000000000,  0.269665245000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 138    coordinates: [  0.853779105000000,  0.750000000000000,  0.269665245000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 139    coordinates: [  0.353779105000000,  0.083333333333333,  0.769665245000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 140    coordinates: [  0.853779105000000,  0.083333333333333,  0.769665245000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 141    coordinates: [  0.353779105000000,  0.416666666666667,  0.769665245000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 142    coordinates: [  0.853779105000000,  0.416666666666667,  0.769665245000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 143    coordinates: [  0.353779105000000,  0.750000000000000,  0.769665245000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 144    coordinates: [  0.853779105000000,  0.750000000000000,  0.769665245000000 ]    mass: 78.960000    reduced_to: 133born_effective_charge:- # 1 (Ag)  - [  1.125896140000000,  0.000000000000000, -0.462137800000000 ]  - [  0.000000000000000,  2.299073380000000,  0.000000000000000 ]  - [ -0.345213400000000,  0.000000000000000,  1.480779560000000 ]- # 2 (Ag)  - [  1.125896140000000,  0.000000000000000, -0.462137800000000 ]  - [  0.000000000000000,  2.299073380000000,  0.000000000000000 ]  - [ -0.345213400000000,  0.000000000000000,  1.480779560000000 ]- # 3 (Ag)  - [  1.476811730000000,  0.000000000000000, -0.087601530000000 ]  - [  0.000000000000000,  2.152096980000000,  0.000000000000000 ]  - [  0.134687820000000,  0.000000000000000,  1.385706450000000 ]- # 4 (Ag)  - [  1.125896140000000,  0.000000000000000,  0.462137800000000 ]  - [  0.000000000000000,  2.299073380000000,  0.000000000000000 ]  - [  0.345213400000000,  0.000000000000000,  1.480779560000000 ]- # 5 (Ag)  - [  1.476811730000000,  0.000000000000000,  0.087601530000000 ]  - [  0.000000000000000,  2.152096980000000,  0.000000000000000 ]  - [ -0.134687820000000,  0.000000000000000,  1.385706450000000 ]- # 6 (Ag)  - [  1.476811730000000,  0.000000000000000, -0.087601530000000 ]  - [  0.000000000000000,  2.152096980000000,  0.000000000000000 ]  - [  0.134687820000000,  0.000000000000000,  1.385706450000000 ]- # 7 (Ag)  - [  1.476811730000000,  0.000000000000000,  0.087601530000000 ]  - [  0.000000000000000,  2.152096980000000,  0.000000000000000 ]  - [ -0.134687820000000,  0.000000000000000,  1.385706450000000 ]- # 8 (Ag)  - [  1.125896140000000,  0.000000000000000,  0.462137800000000 ]  - [  0.000000000000000,  2.299073380000000,  0.000000000000000 ]  - [  0.345213400000000,  0.000000000000000,  1.480779560000000 ]- # 9 (Se)  - [ -2.602707860000000,  0.000000000000000,  0.087706250000000 ]  - [  0.000000000000000, -4.451170360000000,  0.000000000000000 ]  - [  0.737358410000000,  0.000000000000000, -2.866486010000000 ]- # 10 (Se)  - [ -2.602707860000000,  0.000000000000000, -0.087706250000000 ]  - [  0.000000000000000, -4.451170360000000,  0.000000000000000 ]  - [ -0.737358410000000,  0.000000000000000, -2.866486010000000 ]- # 11 (Se)  - [ -2.602707860000000,  0.000000000000000, -0.087706250000000 ]  - [  0.000000000000000, -4.451170360000000,  0.000000000000000 ]  - [ -0.737358410000000,  0.000000000000000, -2.866486010000000 ]- # 12 (Se)  - [ -2.602707860000000,  0.000000000000000,  0.087706250000000 ]  - [  0.000000000000000, -4.451170360000000,  0.000000000000000 ]  - [  0.737358410000000,  0.000000000000000, -2.866486010000000 ]dielectric_constant:  - [ 18.772649529999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 43.425187119999997,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 25.284307120000001 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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[  -0.1325063600000000,  0.0000423800000000,  0.0312447200000000 ]  - [  -0.1323622100000000, -0.0002470200000000,  0.0315171900000000 ]  - [  -0.1325063600000000, -0.0000423800000000,  0.0312447200000000 ]  - [  -0.1321712800000000,  0.0000000000000000,  0.0312196900000000 ]  - [  -0.1325960500000000,  0.0000000000000000,  0.0315483900000000 ]  - [  -0.1325084400000000, -0.0000887800000000,  0.0309772700000000 ]  - [  -0.1325254100000000, -0.0001495300000000,  0.0311294900000000 ]  - [  -0.1325084400000000,  0.0000887800000000,  0.0309772700000000 ]  - [  -0.1325254100000000,  0.0001495300000000,  0.0311294900000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0363345300000000,  0.0000000000000000,  0.0025531400000000 ]  - [   0.0044827800000000,  0.0000000000000000,  0.0094997300000000 ]  - [   0.0052450800000000,  0.0002732400000000,  0.0096831900000000 ]  - [   0.0048197800000000, -0.0000171900000000,  0.0094154000000000 ]  - 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