# Fileset

[phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/2d428de2-2f4c-4b42-b865-48275398e2aa/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

[First-principles lattice thermal conductivity calculation for SrBr2 / Pnma (62) / materials id 567744](https://mdr.nims.go.jp/datasets/386a8d21-b3ef-4e39-95ca-29322f1f56d2)

## Fulltext

phonopy:  version: "2.44.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    11.232647190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.687758949999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.712543109999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.831715358967693,  0.250000000000000,  0.136652538794454 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.168284641032307,  0.750000000000000,  0.863347461205546 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.331715358967693,  0.250000000000000,  0.363347461205546 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.668284641032307,  0.750000000000000,  0.636652538794454 ]    mass: 87.620000  - symbol: Br # 5    coordinates: [  0.390413969510437,  0.750000000000000,  0.617405742933262 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.609586030489564,  0.250000000000000,  0.382594257066738 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.124478599816429,  0.250000000000000,  0.619427488161343 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.109586030489563,  0.250000000000000,  0.117405742933262 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.624478599816429,  0.250000000000000,  0.880572511838657 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.875521400183571,  0.750000000000000,  0.380572511838657 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.890413969510436,  0.750000000000000,  0.882594257066738 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.375521400183571,  0.750000000000000,  0.119427488161343 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.089026209324037,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.213321548882116,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.129658918690958 ] # c*unit_cell:  lattice:  - [    11.232647190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.687758949999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.712543109999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.831715358967693,  0.250000000000000,  0.136652538794454 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.168284641032307,  0.750000000000000,  0.863347461205546 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.331715358967693,  0.250000000000000,  0.363347461205546 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.668284641032307,  0.750000000000000,  0.636652538794454 ]    mass: 87.620000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.390413969510437,  0.750000000000000,  0.617405742933262 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.609586030489564,  0.250000000000000,  0.382594257066738 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.124478599816429,  0.250000000000000,  0.619427488161343 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.109586030489563,  0.250000000000000,  0.117405742933262 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.624478599816429,  0.250000000000000,  0.880572511838657 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.875521400183571,  0.750000000000000,  0.380572511838657 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.890413969510436,  0.750000000000000,  0.882594257066738 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.375521400183571,  0.750000000000000,  0.119427488161343 ]    mass: 79.904000    reduced_to: 12supercell:  lattice:  - [    22.465294380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.063276849999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.425086219999997 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.415857679483846,  0.083333333333333,  0.068326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.915857679483846,  0.083333333333333,  0.068326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.415857679483846,  0.416666666666667,  0.068326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.915857679483846,  0.416666666666667,  0.068326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.415857679483846,  0.750000000000000,  0.068326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.915857679483846,  0.750000000000000,  0.068326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 7    coordinates: [  0.415857679483846,  0.083333333333333,  0.568326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.915857679483846,  0.083333333333333,  0.568326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 9    coordinates: [  0.415857679483846,  0.416666666666667,  0.568326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 10    coordinates: [  0.915857679483846,  0.416666666666667,  0.568326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 11    coordinates: [  0.415857679483846,  0.750000000000000,  0.568326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 12    coordinates: [  0.915857679483846,  0.750000000000000,  0.568326269397227 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 13    coordinates: [  0.084142320516154,  0.250000000000000,  0.431673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 14    coordinates: [  0.584142320516154,  0.250000000000000,  0.431673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 15    coordinates: [  0.084142320516154,  0.583333333333333,  0.431673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 16    coordinates: [  0.584142320516154,  0.583333333333333,  0.431673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 17    coordinates: [  0.084142320516154,  0.916666666666667,  0.431673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 18    coordinates: [  0.584142320516154,  0.916666666666667,  0.431673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 19    coordinates: [  0.084142320516154,  0.250000000000000,  0.931673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 20    coordinates: [  0.584142320516154,  0.250000000000000,  0.931673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 21    coordinates: [  0.084142320516154,  0.583333333333333,  0.931673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 22    coordinates: [  0.584142320516154,  0.583333333333333,  0.931673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 23    coordinates: [  0.084142320516154,  0.916666666666667,  0.931673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 24    coordinates: [  0.584142320516154,  0.916666666666667,  0.931673730602773 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 25    coordinates: [  0.165857679483846,  0.083333333333333,  0.181673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.665857679483846,  0.083333333333333,  0.181673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 27    coordinates: [  0.165857679483846,  0.416666666666667,  0.181673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 28    coordinates: [  0.665857679483846,  0.416666666666667,  0.181673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 29    coordinates: [  0.165857679483846,  0.750000000000000,  0.181673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 30    coordinates: [  0.665857679483846,  0.750000000000000,  0.181673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 31    coordinates: [  0.165857679483846,  0.083333333333333,  0.681673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 32    coordinates: [  0.665857679483846,  0.083333333333333,  0.681673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 33    coordinates: [  0.165857679483846,  0.416666666666667,  0.681673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 34    coordinates: [  0.665857679483846,  0.416666666666667,  0.681673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 35    coordinates: [  0.165857679483846,  0.750000000000000,  0.681673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 36    coordinates: [  0.665857679483846,  0.750000000000000,  0.681673730602773 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 37    coordinates: [  0.334142320516154,  0.250000000000000,  0.318326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.834142320516154,  0.250000000000000,  0.318326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 39    coordinates: [  0.334142320516154,  0.583333333333333,  0.318326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 40    coordinates: [  0.834142320516154,  0.583333333333333,  0.318326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 41    coordinates: [  0.334142320516154,  0.916666666666667,  0.318326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 42    coordinates: [  0.834142320516154,  0.916666666666667,  0.318326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 43    coordinates: [  0.334142320516154,  0.250000000000000,  0.818326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 44    coordinates: [  0.834142320516154,  0.250000000000000,  0.818326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 45    coordinates: [  0.334142320516154,  0.583333333333333,  0.818326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 46    coordinates: [  0.834142320516154,  0.583333333333333,  0.818326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 47    coordinates: [  0.334142320516154,  0.916666666666667,  0.818326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 48    coordinates: [  0.834142320516154,  0.916666666666667,  0.818326269397227 ]    mass: 87.620000    reduced_to: 37  - symbol: Br # 49    coordinates: [  0.195206984755218,  0.250000000000000,  0.308702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.695206984755218,  0.250000000000000,  0.308702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.195206984755218,  0.583333333333333,  0.308702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.695206984755218,  0.583333333333333,  0.308702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.195206984755218,  0.916666666666667,  0.308702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.695206984755218,  0.916666666666667,  0.308702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.195206984755218,  0.250000000000000,  0.808702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.695206984755218,  0.250000000000000,  0.808702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 57    coordinates: [  0.195206984755218,  0.583333333333333,  0.808702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 58    coordinates: [  0.695206984755218,  0.583333333333333,  0.808702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 59    coordinates: [  0.195206984755218,  0.916666666666667,  0.808702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 60    coordinates: [  0.695206984755218,  0.916666666666667,  0.808702871466631 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 61    coordinates: [  0.304793015244782,  0.083333333333333,  0.191297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.804793015244782,  0.083333333333333,  0.191297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.304793015244782,  0.416666666666667,  0.191297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.804793015244782,  0.416666666666667,  0.191297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.304793015244782,  0.750000000000000,  0.191297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.804793015244782,  0.750000000000000,  0.191297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.304793015244782,  0.083333333333333,  0.691297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 68    coordinates: [  0.804793015244782,  0.083333333333333,  0.691297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 69    coordinates: [  0.304793015244782,  0.416666666666667,  0.691297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 70    coordinates: [  0.804793015244782,  0.416666666666667,  0.691297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 71    coordinates: [  0.304793015244782,  0.750000000000000,  0.691297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 72    coordinates: [  0.804793015244782,  0.750000000000000,  0.691297128533369 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 73    coordinates: [  0.062239299908215,  0.083333333333333,  0.309713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.562239299908215,  0.083333333333333,  0.309713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.062239299908215,  0.416666666666667,  0.309713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.562239299908215,  0.416666666666667,  0.309713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.062239299908215,  0.750000000000000,  0.309713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.562239299908215,  0.750000000000000,  0.309713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.062239299908215,  0.083333333333333,  0.809713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 80    coordinates: [  0.562239299908215,  0.083333333333333,  0.809713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 81    coordinates: [  0.062239299908215,  0.416666666666667,  0.809713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 82    coordinates: [  0.562239299908215,  0.416666666666667,  0.809713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 83    coordinates: [  0.062239299908215,  0.750000000000000,  0.809713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 84    coordinates: [  0.562239299908215,  0.750000000000000,  0.809713744080671 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 85    coordinates: [  0.054793015244782,  0.083333333333333,  0.058702871466631 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 86    coordinates: [  0.554793015244782,  0.083333333333333,  0.058702871466631 ]    mass: 79.904000    reduced_to: 85  - 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symbol: Br # 95    coordinates: [  0.054793015244782,  0.750000000000000,  0.558702871466631 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 96    coordinates: [  0.554793015244782,  0.750000000000000,  0.558702871466631 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 97    coordinates: [  0.312239299908214,  0.083333333333333,  0.440286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 98    coordinates: [  0.812239299908214,  0.083333333333333,  0.440286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 99    coordinates: [  0.312239299908214,  0.416666666666667,  0.440286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 100    coordinates: [  0.812239299908214,  0.416666666666667,  0.440286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 101    coordinates: [  0.312239299908214,  0.750000000000000,  0.440286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 102    coordinates: [  0.812239299908214,  0.750000000000000,  0.440286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 103    coordinates: [  0.312239299908214,  0.083333333333333,  0.940286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 104    coordinates: [  0.812239299908214,  0.083333333333333,  0.940286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 105    coordinates: [  0.312239299908214,  0.416666666666667,  0.940286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 106    coordinates: [  0.812239299908214,  0.416666666666667,  0.940286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 107    coordinates: [  0.312239299908214,  0.750000000000000,  0.940286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 108    coordinates: [  0.812239299908214,  0.750000000000000,  0.940286255919329 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 109    coordinates: [  0.437760700091786,  0.250000000000000,  0.190286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 110    coordinates: [  0.937760700091786,  0.250000000000000,  0.190286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 111    coordinates: [  0.437760700091786,  0.583333333333333,  0.190286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 112    coordinates: [  0.937760700091786,  0.583333333333333,  0.190286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 113    coordinates: [  0.437760700091786,  0.916666666666667,  0.190286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 114    coordinates: [  0.937760700091786,  0.916666666666667,  0.190286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 115    coordinates: [  0.437760700091786,  0.250000000000000,  0.690286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 116    coordinates: [  0.937760700091786,  0.250000000000000,  0.690286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 117    coordinates: [  0.437760700091786,  0.583333333333333,  0.690286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 118    coordinates: [  0.937760700091786,  0.583333333333333,  0.690286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 119    coordinates: [  0.437760700091786,  0.916666666666667,  0.690286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 120    coordinates: [  0.937760700091786,  0.916666666666667,  0.690286255919328 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 121    coordinates: [  0.445206984755218,  0.250000000000000,  0.441297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 122    coordinates: [  0.945206984755218,  0.250000000000000,  0.441297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 123    coordinates: [  0.445206984755218,  0.583333333333333,  0.441297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 124    coordinates: [  0.945206984755218,  0.583333333333333,  0.441297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 125    coordinates: [  0.445206984755218,  0.916666666666667,  0.441297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 126    coordinates: [  0.945206984755218,  0.916666666666667,  0.441297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 127    coordinates: [  0.445206984755218,  0.250000000000000,  0.941297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 128    coordinates: [  0.945206984755218,  0.250000000000000,  0.941297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 129    coordinates: [  0.445206984755218,  0.583333333333333,  0.941297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 130    coordinates: [  0.945206984755218,  0.583333333333333,  0.941297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 131    coordinates: [  0.445206984755218,  0.916666666666667,  0.941297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 132    coordinates: [  0.945206984755218,  0.916666666666667,  0.941297128533369 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 133    coordinates: [  0.187760700091785,  0.250000000000000,  0.059713744080672 ]    mass: 79.904000    reduced_to: 133  - symbol: Br # 134    coordinates: [  0.687760700091785,  0.250000000000000,  0.059713744080672 ]    mass: 79.904000    reduced_to: 133  - symbol: Br # 135    coordinates: [  0.187760700091785,  0.583333333333333,  0.059713744080672 ]    mass: 79.904000    reduced_to: 133  - symbol: Br # 136    coordinates: [  0.687760700091785,  0.583333333333333,  0.059713744080672 ]    mass: 79.904000    reduced_to: 133  - symbol: Br # 137    coordinates: [  0.187760700091785,  0.916666666666667,  0.059713744080672 ]    mass: 79.904000    reduced_to: 133  - symbol: Br # 138    coordinates: [  0.687760700091785,  0.916666666666667,  0.059713744080672 ]    mass: 79.904000    reduced_to: 133  - symbol: Br # 139    coordinates: [  0.187760700091785,  0.250000000000000,  0.559713744080672 ]    mass: 79.904000    reduced_to: 133  - symbol: Br # 140    coordinates: [  0.687760700091785,  0.250000000000000,  0.559713744080672 ]    mass: 79.904000    reduced_to: 133  - symbol: Br # 141    coordinates: [  0.187760700091785,  0.583333333333333,  0.559713744080672 ]    mass: 79.904000    reduced_to: 133  - symbol: Br # 142    coordinates: [  0.687760700091785,  0.583333333333333,  0.559713744080672 ]    mass: 79.904000    reduced_to: 133  - symbol: Br # 143    coordinates: [  0.187760700091785,  0.916666666666667,  0.559713744080672 ]    mass: 79.904000    reduced_to: 133  - symbol: Br # 144    coordinates: [  0.687760700091785,  0.916666666666667,  0.559713744080672 ]    mass: 79.904000    reduced_to: 133nac:  born_effective_charge:  - # 1 (Sr)    - [  2.319820000000000,  0.000000000000000, -0.220982690000000 ]    - [  0.000000000000000,  2.431586573333333,  0.000000000000000 ]    - [ -0.036566760000000,  0.000000000000000,  2.386911133333333 ]  - # 2 (Sr)    - [  2.319820000000000,  0.000000000000000, -0.220982690000000 ]    - [  0.000000000000000,  2.431586573333333,  0.000000000000000 ]    - [ -0.036566760000000,  0.000000000000000,  2.386911133333333 ]  - # 3 (Sr)    - [  2.319820000000000,  0.000000000000000,  0.220982690000000 ]    - [  0.000000000000000,  2.431586573333333,  0.000000000000000 ]    - [  0.036566760000000,  0.000000000000000,  2.386911133333333 ]  - # 4 (Sr)    - [  2.319820000000000,  0.000000000000000,  0.220982690000000 ]    - [  0.000000000000000,  2.431586573333333,  0.000000000000000 ]    - [  0.036566760000000,  0.000000000000000,  2.386911133333333 ]  - # 5 (Br)    - [ -1.406366890000000,  0.000000000000000,  0.111596440000000 ]    - [  0.000000000000000, -1.131830286666667,  0.000000000000000 ]    - [  0.136729410000000,  0.000000000000000, -1.090915316666667 ]  - # 6 (Br)    - [ -1.406366890000000,  0.000000000000000,  0.111596440000000 ]    - [  0.000000000000000, -1.131830286666667,  0.000000000000000 ]    - [  0.136729410000000,  0.000000000000000, -1.090915316666667 ]  - # 7 (Br)    - [ -0.913453110000000,  0.000000000000000,  0.260087980000000 ]    - [  0.000000000000000, -1.299756286666667,  0.000000000000000 ]    - [  0.254472220000000,  0.000000000000000, -1.295995816666667 ]  - # 8 (Br)    - [ -1.406366890000000,  0.000000000000000, -0.111596440000000 ]    - [  0.000000000000000, -1.131830286666667,  0.000000000000000 ]    - [ -0.136729410000000,  0.000000000000000, -1.090915316666667 ]  - # 9 (Br)    - [ -0.913453110000000,  0.000000000000000, -0.260087980000000 ]    - [  0.000000000000000, -1.299756286666667,  0.000000000000000 ]    - [ -0.254472220000000,  0.000000000000000, -1.295995816666667 ]  - # 10 (Br)    - [ -0.913453110000000,  0.000000000000000,  0.260087980000000 ]    - [  0.000000000000000, -1.299756286666667,  0.000000000000000 ]    - [  0.254472220000000,  0.000000000000000, -1.295995816666667 ]  - # 11 (Br)    - [ -1.406366890000000,  0.000000000000000, -0.111596440000000 ]    - [  0.000000000000000, -1.131830286666667,  0.000000000000000 ]    - [ -0.136729410000000,  0.000000000000000, -1.090915316666667 ]  - # 12 (Br)    - [ -0.913453110000000,  0.000000000000000, -0.260087980000000 ]    - [  0.000000000000000, -1.299756286666667,  0.000000000000000 ]    - [ -0.254472220000000,  0.000000000000000, -1.295995816666667 ]  dielectric_constant:    - [  3.260067670000001,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.264417240000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.301429760000000 ]  unit_conversion_factor: 14.399652dataset:  displacements:  - # 1    - [   -0.0099874650641356,    0.0004723771233481,    0.0001655338213401 ]    - [   -0.0047985672681879,   -0.0057707300233219,    0.0066085117213036 ]    - [    0.0036786953284107,    0.0051634928833219,   -0.0077334042907773 ]    - [    0.0098518858431229,   -0.0011267658040945,    0.0012925726891734 ]    - [    0.0089455238052689,   -0.0043283685327111,   -0.0011148227188226 ]    - [    0.0072770164524945,    0.0026093249744615,    0.0063432211633976 ]    - [   -0.0045860214966208,   -0.0037024296854190,   -0.0080783922445657 ]    - [   -0.0012123070980443,    0.0096234288161718,   -0.0024330904874473 ]    - [    0.0051120496950709,   -0.0069512125752471,   -0.0050544625479720 ]    - [    0.0024227117619056,    0.0005457141394242,    0.0096867261650548 ]    - [    0.0037628157179549,    0.0075630484920883,   -0.0053517768431645 ]    - [    0.0062416198280401,    0.0074644743365135,    0.0023073371668976 ]    - [   -0.0052411145153893,    0.0009293294502217,   -0.0084656402834946 ]    - [   -0.0013700532044761,    0.0039984171754518,   -0.0090628700921925 ]    - [    0.0010203303315642,    0.0099450018747822,    0.0002363550825958 ]    - [   -0.0065058906672453,   -0.0012481304508525,    0.0074910317716257 ]    - [    0.0049460606196577,   -0.0065734384676321,   -0.0056856302253071 ]    - [    0.0009576323023598,    0.0097849678250126,   -0.0018268401782711 ]    - [    0.0024747495977032,   -0.0050661169552575,    0.0082589390011260 ]    - [    0.0042458134457309,    0.0082280235557522,   -0.0037779222530430 ]    - [    0.0069444368361451,    0.0067925927217185,    0.0023739168362956 ]    - [   -0.0021366173258122,    0.0069979627274385,   -0.0068164055093884 ]    - [   -0.0024027850948519,    0.0069148843852495,    0.0068125617594698 ]    - [    0.0041442871950754,    0.0008502326572854,   -0.0090610147375015 ]    - [    0.0077962140560085,    0.0004728872127544,   -0.0062446316205929 ]    - [    0.0039065440515950,   -0.0066712572413164,   -0.0063429677906427 ]    - [   -0.0040018397119587,   -0.0032250712932834,   -0.0085781229924168 ]    - [    0.0057309014924534,    0.0031980290858114,    0.0075451559327889 ]    - [   -0.0040763027854842,   -0.0090177169695664,   -0.0014368494207284 ]    - [   -0.0040753625355640,   -0.0007608312134730,    0.0091001404422309 ]    - [    0.0002865493750594,   -0.0099466828025470,   -0.0009906516447112 ]    - [    0.0030868190535413,    0.0027273867814327,   -0.0091122395422399 ]    - [   -0.0015819577094820,   -0.0093029245379504,    0.0033095324211451 ]    - [    0.0060125861838018,   -0.0030591390636538,   -0.0073817664262413 ]    - [   -0.0068016811494824,    0.0005429461870616,    0.0073104270038576 ]    - [   -0.0015794946598505,    0.0079957196750190,    0.0057942785140186 ]    - [   -0.0068433918414171,    0.0056084474418753,   -0.0046597537914087 ]    - [   -0.0056115060149189,   -0.0068130429427232,    0.0047003665926328 ]    - [   -0.0078578171262839,    0.0060882598746656,   -0.0010898631604089 ]    - [    0.0073342679167263,    0.0021645734134053,   -0.0064438448199548 ]    - [   -0.0078004535491241,    0.0061453183290824,    0.0011781286271885 ]    - [    0.0006103031429034,    0.0080944155978774,    0.0058402025823254 ]    - [   -0.0067027809060558,    0.0068800533663053,   -0.0027816530700654 ]    - [   -0.0006958096121649,   -0.0091586671144499,    0.0039540695075217 ]    - [   -0.0081490780048184,   -0.0008096447510253,   -0.0057390768463684 ]    - [    0.0050544442172075,    0.0069719287578948,    0.0050837784225887 ]    - [   -0.0021364889296405,   -0.0007159306075967,    0.0097428362615118 ]    - [   -0.0056090920453117,    0.0082432354728317,   -0.0007662606388624 ]    - [    0.0013256649078950,    0.0093927369158743,   -0.0031652971078793 ]    - [    0.0082108445246226,   -0.0013096189427278,   -0.0055558015098925 ]    - [   -0.0002114998555992,    0.0038352868884821,    0.0092328675011677 ]    - [   -0.0076053359329112,    0.0044373715285524,   -0.0047401054065455 ]    - [   -0.0049088708721888,    0.0008676481998764,   -0.0086689199651068 ]    - [    0.0006572455062123,    0.0096752171505757,    0.0024409427346353 ]    - [   -0.0093351835391262,   -0.0033249953692305,    0.0013411763811753 ]    - [    0.0018627722525665,   -0.0056947155629639,   -0.0080062659331304 ]    - [   -0.0071627450214383,   -0.0042416690922201,   -0.0055410582987336 ]    - [    0.0086439325754920,   -0.0038639842674125,    0.0032174609883473 ]    - [    0.0078321043445018,    0.0044895011223609,   -0.0043014557081476 ]    - [   -0.0042998897897042,   -0.0089992407716613,   -0.0007243019605571 ]    - [    0.0064419739501790,    0.0063364400007644,    0.0042837483285002 ]    - [   -0.0014789671885807,   -0.0068690852288469,    0.0071153583306773 ]    - [    0.0030323776521431,    0.0093824733051106,    0.0016654970590399 ]    - [   -0.0071343654689171,   -0.0044083793897052,    0.0054467440285317 ]    - [    0.0077318532178112,   -0.0047512392110565,    0.0042004966108238 ]    - [    0.0086718539400438,   -0.0046513311820409,   -0.0017787825829821 ]    - [   -0.0061116545168167,    0.0076551972059817,    0.0020113763458398 ]    - [    0.0022688714517416,   -0.0097162154063986,    0.0006688650924773 ]    - [   -0.0013033536525479,    0.0087500041015749,   -0.0046624776116151 ]    - [    0.0049642531107280,   -0.0033173329194511,   -0.0080219382541972 ]    - [   -0.0087528071644096,   -0.0046936279995862,    0.0011654282235128 ]    - [    0.0089469919087350,   -0.0040270492900373,    0.0019324103603117 ]    - [    0.0039891159469782,    0.0032184557807336,    0.0085865299364194 ]    - [   -0.0018821972893048,    0.0096492484074042,   -0.0018301198147501 ]    - [    0.0020483265400094,   -0.0062086761974418,   -0.0075668155957980 ]    - [   -0.0043862559736312,    0.0068056043181741,   -0.0058689444023806 ]    - [    0.0026317466528967,    0.0056520188879911,    0.0078184776040326 ]    - [    0.0007990008982103,   -0.0054686114461245,   -0.0083340198233491 ]    - [    0.0002300716503993,   -0.0061985747839583,    0.0078437706291910 ]    - [   -0.0043988177491511,   -0.0011097869957040,    0.0089117212273454 ]    - [    0.0069258908079145,    0.0057896035968048,    0.0043026185874082 ]    - [    0.0097581664638861,    0.0008435002602116,    0.0020166047143930 ]    - [    0.0014468591503078,    0.0038337078515200,   -0.0091219122287142 ]    - [    0.0037732052113573,   -0.0084990485032097,    0.0036781920794155 ]    - [    0.0033974452177093,    0.0038825014863825,    0.0085664198006461 ]    - [   -0.0033079491854002,    0.0037136872460552,   -0.0086755979174520 ]    - [    0.0035865799413766,   -0.0061183643073970,   -0.0070499689734130 ]    - [    0.0079800133143811,   -0.0021288408237730,    0.0056380337219050 ]    - [    0.0067271439299663,   -0.0028100426141807,    0.0068446471824343 ]    - [    0.0064945229199570,   -0.0054448492137196,    0.0053079929429126 ]    - [   -0.0012772874963972,   -0.0093914019553944,   -0.0031890603574974 ]    - [    0.0076222826144247,   -0.0054817657332075,    0.0034425357212485 ]    - [   -0.0039065920115703,   -0.0018842841523177,    0.0090104390619137 ]    - [    0.0027703138534746,    0.0095917244072466,   -0.0005693716261603 ]    - [    0.0056603242145613,   -0.0034125486630274,   -0.0075043481667978 ]    - [    0.0052119770686908,   -0.0058658108982165,    0.0061989964947406 ]    - [   -0.0049122720861854,   -0.0032914453045587,    0.0080644882514877 ]    - [    0.0013003979409497,   -0.0099134076607944,   -0.0001825205360408 ]    - [   -0.0006709899714735,    0.0093888322977626,    0.0033763294481837 ]    - [   -0.0086662299722737,    0.0047917658610522,    0.0013912002014522 ]    - [   -0.0065267805171599,   -0.0024494954262775,    0.0071694566207955 ]    - [   -0.0039683253432957,   -0.0088822164400892,    0.0023148704242715 ]    - [    0.0044277977502716,    0.0070343334520300,    0.0055599244570715 ]    - [   -0.0016813951928403,   -0.0001932478864393,    0.0098557376923232 ]    - [    0.0019128643845281,    0.0098143992188079,    0.0001360801979199 ]    - [   -0.0067850793781612,    0.0000713438015808,    0.0073455842445668 ]    - [   -0.0044293890872811,   -0.0016114535762135,   -0.0088195084718585 ]    - [   -0.0083217273618738,    0.0031879493287551,   -0.0045371613142944 ]    - [    0.0004555567208813,    0.0095424848061701,    0.0029552414111325 ]    - [   -0.0083876409855409,   -0.0053760591715217,    0.0008634040085452 ]    - [    0.0045426747639199,    0.0085897646309905,    0.0023622128552333 ]    - [    0.0078941577700622,    0.0054031487608422,    0.0029134612696200 ]    - [    0.0060967845256747,   -0.0001576903278068,    0.0079249196972594 ]    - [    0.0048672630509793,    0.0087327368290942,   -0.0002214901044145 ]    - [   -0.0094530447658804,   -0.0015430503519623,    0.0028738372023429 ]    - [    0.0016689914094769,   -0.0008348975327990,    0.0098243276505224 ]    - 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[    0.0035743510899243,    0.0031118582596212,   -0.0088056999981821 ]    - [    0.0016176889366926,    0.0090546471616781,    0.0039238306897237 ]    - [   -0.0043349669748312,    0.0052018918305868,   -0.0073585584668464 ]    - [    0.0029904855529736,    0.0080462685576399,   -0.0051297717742402 ]    - [   -0.0077455225996289,    0.0013199778353372,    0.0061858336683794 ]    - [    0.0086042244592552,   -0.0034486314980954,    0.0037515679715419 ]    - [   -0.0095530738330353,    0.0017250129638531,   -0.0024006479573469 ]    - [    0.0029060683141723,    0.0047718116738357,    0.0082936469844580 ]    - [    0.0025640351883449,    0.0043816094387799,    0.0086155221709960 ]    - [   -0.0064734803357243,    0.0001578686975460,   -0.0076203103491476 ]    - [    0.0029511494111422,    0.0090928529011662,   -0.0029344068005082 ]    - [    0.0066671820657085,    0.0050819062634674,    0.0054518723418681 ]    - [   -0.0050880439640830,   -0.0026817037182217,   -0.0081804812686806 ]    - [   -0.0087832806604655,    0.0047778971553847,    0.0001602485945614 ]    - [    0.0009434892994941,    0.0002949026008246,   -0.0099510230829683 ]    - [    0.0008591457996697,   -0.0084101801991828,   -0.0053414171820017 ]    - [   -0.0076471668123961,    0.0001177775157604,   -0.0064425901778841 ]    - [   -0.0077605517736760,    0.0048291905428160,   -0.0040561995598429 ]    - [    0.0018513634607221,    0.0097218953919421,    0.0014342954104500 ]    - [   -0.0097053289031413,   -0.0000257726887193,    0.0024095490553974 ]    - [   -0.0037519154112486,   -0.0018404830455917,    0.0090849189817920 ]    - [    0.0046809291785120,   -0.0086628767701682,    0.0017445538371272 ]    - [    0.0042657104082176,    0.0002238118818500,    0.0090417710076493 ]    - [    0.0097432996253868,    0.0001817355821915,    0.0022438994157724 ]    - [   -0.0011146288858457,   -0.0065243202219275,   -0.0074960555019681 ]    - [    0.0011060391651747,   -0.0099187620978849,    0.0006283596188982 ]    - [   -0.0033221698374967,    0.0077006359868666,   -0.0054464110172297 ]    - [   -0.0060649093050974,    0.0057551061341231,    0.0054859482777294 ]    - [    0.0038962209872319,   -0.0034188200815243,   -0.0085516741792950 ]    - [   -0.0054371019092276,    0.0057743471123940,    0.0060905531977203 ]    - [    0.0089981259682663,   -0.0000079305108650,    0.0043627590084955 ]    - [    0.0052918004056770,    0.0084322215392479,    0.0009457739579416 ]    - [    0.0099857087902530,   -0.0003805604517397,    0.0003752248643610 ]    - [    0.0000532323003391,   -0.0075408730876262,   -0.0065675261246923 ]    - [   -0.0044183125032192,    0.0077487916779532,    0.0045204803014259 ]    - [   -0.0022979130126198,    0.0068102171739699,    0.0069527359959802 ]    - [   -0.0008282830386076,   -0.0028735546948507,    0.0095423598037203 ]    - [    0.0036592427698761,    0.0082825049079861,    0.0042438254912632 ]    - [    0.0010878170598456,   -0.0037485411420601,   -0.0092067960415441 ]    - 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[    0.0003185192574612,   -0.0032121554833171,    0.0094647029870790 ]  - # 53    - [    0.0094102067395334,   -0.0011317379432239,   -0.0031886013151707 ]    - [   -0.0001641347769100,   -0.0099765881222307,   -0.0006638894594533 ]    - [   -0.0065272313191832,    0.0047225522238556,   -0.0059239135543009 ]    - [   -0.0011051282461980,    0.0098170063883081,   -0.0015508311098806 ]    - [   -0.0025956827180973,    0.0042820101693999,    0.0086560279653041 ]    - [   -0.0069336942876387,    0.0010258882610982,    0.0071324215243708 ]    - [   -0.0023299782514149,   -0.0047044205075686,    0.0085111473395719 ]    - [    0.0062414646124576,   -0.0045347704145839,   -0.0063623876633269 ]    - [   -0.0034889663212769,    0.0090908908100173,   -0.0022765803937788 ]    - [   -0.0042209926332982,   -0.0065073262524479,    0.0063117292585982 ]    - [    0.0071937727044679,   -0.0036406701601798,    0.0059156702968665 ]    - [    0.0065346291017696,    0.0032464157467806,   -0.0068380850609919 ]    - 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[   -0.0167331563299491,   -0.0166348480859026,   -0.0046760586157022 ]  - # 8    - [    0.0632560830344591,    0.0112827421914849,    0.0187643042078780 ]    - [   -0.0101747909899571,    0.0024889658837286,    0.0541611586399759 ]    - [    0.0407240021621662,   -0.0191101311726362,   -0.0215537098102400 ]    - [    0.0260798005320883,    0.0195496488825481,    0.0442226663885016 ]    - [    0.0141015965396567,    0.0341628082717213,    0.0247987408294212 ]    - [   -0.0039418100493776,   -0.0552077707383261,    0.0132429193899106 ]    - [    0.0170346803077752,   -0.0583192709710369,    0.0142414825479831 ]    - [   -0.0307973857788697,   -0.0204049993898660,    0.0057133193093765 ]    - [   -0.0019312747757648,   -0.0419407705294517,   -0.0313718582858824 ]    - [   -0.0406508479114909,   -0.0218747751371904,    0.0086628529697054 ]    - [    0.0017261042554002,    0.0417666451923425,   -0.0672374062432721 ]    - [   -0.0235644274339245,   -0.0143902628397158,   -0.0204355011622676 ]    - 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[   -0.0158080825975973,   -0.0029906092314301,   -0.0093265991530657 ]  - # 73    - [    0.0361756418161691,   -0.0141092528617596,    0.0276586110798421 ]    - [    0.0284707388636235,   -0.0238422946721277,   -0.0075201726301600 ]    - [   -0.0300895655766722,    0.0117679006107329,   -0.0087065784074252 ]    - [    0.0521503961844600,    0.0005976027494455,    0.0197057928286558 ]    - [    0.0180240095344985,   -0.0315515617557384,   -0.0009781094233751 ]    - [    0.0394783538308631,    0.0336179133652658,    0.0309534805237047 ]    - [    0.0170034646121420,   -0.0472346268249779,   -0.0119894354577445 ]    - [    0.0154110092018103,    0.0121934034869142,    0.0296909308247399 ]    - [   -0.0416716739740865,   -0.0129850560469911,   -0.0263965036828208 ]    - [   -0.0227561876822534,    0.0134615160635645,   -0.0458557016107374 ]    - [    0.0383005033824482,    0.0037971347891680,    0.0186052112469656 ]    - [   -0.0142823263001755,   -0.0613302898758015,   -0.0004925839292496 ]    - 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