# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a94428e-346b-4f81-a263-98626b45acd4/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 BiSeCl / Pnma (62) / materials id 610491](https://mdr.nims.go.jp/datasets/ed6550e5-d8c8-4906-a9ec-5c9369a3ff7c)

## 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:  - [     8.258693830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.162448310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.088111700000001 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.186640990000000,  0.250000000000000,  0.902868410000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.313359010000000,  0.750000000000000,  0.402868410000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.813359010000000,  0.750000000000000,  0.097131590000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.686640990000000,  0.250000000000000,  0.597131590000000 ]    mass: 208.980400  - symbol: Se # 5    coordinates: [  0.532869980000000,  0.250000000000000,  0.326969400000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.032869980000000,  0.250000000000000,  0.173030600000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.467130020000000,  0.750000000000000,  0.673030600000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.967130020000000,  0.750000000000000,  0.826969400000000 ]    mass: 78.960000  - symbol: Cl # 9    coordinates: [  0.349466480000000,  0.750000000000000,  0.065650410000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.849466480000000,  0.750000000000000,  0.434349590000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.650533520000000,  0.250000000000000,  0.934349590000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.150533520000000,  0.250000000000000,  0.565650410000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.121084522635706,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.240243223584919,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110033858848808 ] # c*unit_cell:  lattice:  - [     8.258693830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.162448310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.088111700000001 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.186640990000000,  0.250000000000000,  0.902868410000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.313359010000000,  0.750000000000000,  0.402868410000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.813359010000000,  0.750000000000000,  0.097131590000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.686640990000000,  0.250000000000000,  0.597131590000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.532869980000000,  0.250000000000000,  0.326969400000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.032869980000000,  0.250000000000000,  0.173030600000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.467130020000000,  0.750000000000000,  0.673030600000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.967130020000000,  0.750000000000000,  0.826969400000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.349466480000000,  0.750000000000000,  0.065650410000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.849466480000000,  0.750000000000000,  0.434349590000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.650533520000000,  0.250000000000000,  0.934349590000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.150533520000000,  0.250000000000000,  0.565650410000000 ]    mass: 35.453000    reduced_to: 12supercell:  lattice:  - [    16.517387660000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.487344930000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.176223400000001 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.093320495000000,  0.083333333333333,  0.451434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.593320495000000,  0.083333333333333,  0.451434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.093320495000000,  0.416666666666667,  0.451434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 4    coordinates: [  0.593320495000000,  0.416666666666667,  0.451434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 5    coordinates: [  0.093320495000000,  0.750000000000000,  0.451434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 6    coordinates: [  0.593320495000000,  0.750000000000000,  0.451434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 7    coordinates: [  0.093320495000000,  0.083333333333333,  0.951434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 8    coordinates: [  0.593320495000000,  0.083333333333333,  0.951434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 9    coordinates: [  0.093320495000000,  0.416666666666667,  0.951434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 10    coordinates: [  0.593320495000000,  0.416666666666667,  0.951434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 11    coordinates: [  0.093320495000000,  0.750000000000000,  0.951434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 12    coordinates: [  0.593320495000000,  0.750000000000000,  0.951434205000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 13    coordinates: [  0.156679505000000,  0.250000000000000,  0.201434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.656679505000000,  0.250000000000000,  0.201434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.156679505000000,  0.583333333333333,  0.201434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 16    coordinates: [  0.656679505000000,  0.583333333333333,  0.201434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 17    coordinates: [  0.156679505000000,  0.916666666666667,  0.201434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 18    coordinates: [  0.656679505000000,  0.916666666666667,  0.201434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 19    coordinates: [  0.156679505000000,  0.250000000000000,  0.701434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 20    coordinates: [  0.656679505000000,  0.250000000000000,  0.701434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 21    coordinates: [  0.156679505000000,  0.583333333333333,  0.701434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 22    coordinates: [  0.656679505000000,  0.583333333333333,  0.701434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 23    coordinates: [  0.156679505000000,  0.916666666666667,  0.701434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 24    coordinates: [  0.656679505000000,  0.916666666666667,  0.701434205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 25    coordinates: [  0.406679505000000,  0.250000000000000,  0.048565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.906679505000000,  0.250000000000000,  0.048565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.406679505000000,  0.583333333333333,  0.048565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 28    coordinates: [  0.906679505000000,  0.583333333333333,  0.048565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 29    coordinates: [  0.406679505000000,  0.916666666666667,  0.048565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 30    coordinates: [  0.906679505000000,  0.916666666666667,  0.048565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 31    coordinates: [  0.406679505000000,  0.250000000000000,  0.548565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 32    coordinates: [  0.906679505000000,  0.250000000000000,  0.548565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 33    coordinates: [  0.406679505000000,  0.583333333333333,  0.548565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 34    coordinates: [  0.906679505000000,  0.583333333333333,  0.548565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 35    coordinates: [  0.406679505000000,  0.916666666666667,  0.548565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 36    coordinates: [  0.906679505000000,  0.916666666666667,  0.548565795000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 37    coordinates: [  0.343320495000000,  0.083333333333333,  0.298565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 38    coordinates: [  0.843320495000000,  0.083333333333333,  0.298565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 39    coordinates: [  0.343320495000000,  0.416666666666667,  0.298565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 40    coordinates: [  0.843320495000000,  0.416666666666667,  0.298565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 41    coordinates: [  0.343320495000000,  0.750000000000000,  0.298565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 42    coordinates: [  0.843320495000000,  0.750000000000000,  0.298565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 43    coordinates: [  0.343320495000000,  0.083333333333333,  0.798565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 44    coordinates: [  0.843320495000000,  0.083333333333333,  0.798565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 45    coordinates: [  0.343320495000000,  0.416666666666667,  0.798565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 46    coordinates: [  0.843320495000000,  0.416666666666667,  0.798565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 47    coordinates: [  0.343320495000000,  0.750000000000000,  0.798565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 48    coordinates: [  0.843320495000000,  0.750000000000000,  0.798565795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Se # 49    coordinates: [  0.266434990000000,  0.083333333333333,  0.163484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.766434990000000,  0.083333333333333,  0.163484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.266434990000000,  0.416666666666667,  0.163484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.766434990000000,  0.416666666666667,  0.163484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.266434990000000,  0.750000000000000,  0.163484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 54    coordinates: [  0.766434990000000,  0.750000000000000,  0.163484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 55    coordinates: [  0.266434990000000,  0.083333333333333,  0.663484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 56    coordinates: [  0.766434990000000,  0.083333333333333,  0.663484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 57    coordinates: [  0.266434990000000,  0.416666666666667,  0.663484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 58    coordinates: [  0.766434990000000,  0.416666666666667,  0.663484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 59    coordinates: [  0.266434990000000,  0.750000000000000,  0.663484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 60    coordinates: [  0.766434990000000,  0.750000000000000,  0.663484700000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 61    coordinates: [  0.016434990000000,  0.083333333333333,  0.086515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.516434990000000,  0.083333333333333,  0.086515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.016434990000000,  0.416666666666667,  0.086515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 64    coordinates: [  0.516434990000000,  0.416666666666667,  0.086515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 65    coordinates: [  0.016434990000000,  0.750000000000000,  0.086515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 66    coordinates: [  0.516434990000000,  0.750000000000000,  0.086515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 67    coordinates: [  0.016434990000000,  0.083333333333333,  0.586515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 68    coordinates: [  0.516434990000000,  0.083333333333333,  0.586515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 69    coordinates: [  0.016434990000000,  0.416666666666667,  0.586515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 70    coordinates: [  0.516434990000000,  0.416666666666667,  0.586515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 71    coordinates: [  0.016434990000000,  0.750000000000000,  0.586515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 72    coordinates: [  0.516434990000000,  0.750000000000000,  0.586515300000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 73    coordinates: [  0.233565010000000,  0.250000000000000,  0.336515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 74    coordinates: [  0.733565010000000,  0.250000000000000,  0.336515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 75    coordinates: [  0.233565010000000,  0.583333333333333,  0.336515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 76    coordinates: [  0.733565010000000,  0.583333333333333,  0.336515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 77    coordinates: [  0.233565010000000,  0.916666666666667,  0.336515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 78    coordinates: [  0.733565010000000,  0.916666666666667,  0.336515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 79    coordinates: [  0.233565010000000,  0.250000000000000,  0.836515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 80    coordinates: [  0.733565010000000,  0.250000000000000,  0.836515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 81    coordinates: [  0.233565010000000,  0.583333333333333,  0.836515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 82    coordinates: [  0.733565010000000,  0.583333333333333,  0.836515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 83    coordinates: [  0.233565010000000,  0.916666666666667,  0.836515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 84    coordinates: [  0.733565010000000,  0.916666666666667,  0.836515300000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 85    coordinates: [  0.483565010000000,  0.250000000000000,  0.413484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 86    coordinates: [  0.983565010000000,  0.250000000000000,  0.413484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 87    coordinates: [  0.483565010000000,  0.583333333333333,  0.413484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 88    coordinates: [  0.983565010000000,  0.583333333333333,  0.413484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 89    coordinates: [  0.483565010000000,  0.916666666666667,  0.413484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 90    coordinates: [  0.983565010000000,  0.916666666666667,  0.413484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 91    coordinates: [  0.483565010000000,  0.250000000000000,  0.913484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 92    coordinates: [  0.983565010000000,  0.250000000000000,  0.913484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 93    coordinates: [  0.483565010000000,  0.583333333333333,  0.913484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 94    coordinates: [  0.983565010000000,  0.583333333333333,  0.913484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 95    coordinates: [  0.483565010000000,  0.916666666666667,  0.913484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 96    coordinates: [  0.983565010000000,  0.916666666666667,  0.913484700000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Cl # 97    coordinates: [  0.174733240000000,  0.250000000000000,  0.032825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 98    coordinates: [  0.674733240000000,  0.250000000000000,  0.032825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 99    coordinates: [  0.174733240000000,  0.583333333333333,  0.032825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 100    coordinates: [  0.674733240000000,  0.583333333333333,  0.032825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 101    coordinates: [  0.174733240000000,  0.916666666666667,  0.032825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 102    coordinates: [  0.674733240000000,  0.916666666666667,  0.032825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 103    coordinates: [  0.174733240000000,  0.250000000000000,  0.532825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 104    coordinates: [  0.674733240000000,  0.250000000000000,  0.532825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 105    coordinates: [  0.174733240000000,  0.583333333333333,  0.532825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 106    coordinates: [  0.674733240000000,  0.583333333333333,  0.532825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 107    coordinates: [  0.174733240000000,  0.916666666666667,  0.532825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 108    coordinates: [  0.674733240000000,  0.916666666666667,  0.532825205000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 109    coordinates: [  0.424733240000000,  0.250000000000000,  0.217174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 110    coordinates: [  0.924733240000000,  0.250000000000000,  0.217174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 111    coordinates: [  0.424733240000000,  0.583333333333333,  0.217174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 112    coordinates: [  0.924733240000000,  0.583333333333333,  0.217174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 113    coordinates: [  0.424733240000000,  0.916666666666667,  0.217174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 114    coordinates: [  0.924733240000000,  0.916666666666667,  0.217174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 115    coordinates: [  0.424733240000000,  0.250000000000000,  0.717174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 116    coordinates: [  0.924733240000000,  0.250000000000000,  0.717174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 117    coordinates: [  0.424733240000000,  0.583333333333333,  0.717174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 118    coordinates: [  0.924733240000000,  0.583333333333333,  0.717174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 119    coordinates: [  0.424733240000000,  0.916666666666667,  0.717174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 120    coordinates: [  0.924733240000000,  0.916666666666667,  0.717174795000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 121    coordinates: [  0.325266760000000,  0.083333333333333,  0.467174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 122    coordinates: [  0.825266760000000,  0.083333333333333,  0.467174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 123    coordinates: [  0.325266760000000,  0.416666666666667,  0.467174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 124    coordinates: [  0.825266760000000,  0.416666666666667,  0.467174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 125    coordinates: [  0.325266760000000,  0.750000000000000,  0.467174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 126    coordinates: [  0.825266760000000,  0.750000000000000,  0.467174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 127    coordinates: [  0.325266760000000,  0.083333333333333,  0.967174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 128    coordinates: [  0.825266760000000,  0.083333333333333,  0.967174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 129    coordinates: [  0.325266760000000,  0.416666666666667,  0.967174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 130    coordinates: [  0.825266760000000,  0.416666666666667,  0.967174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 131    coordinates: [  0.325266760000000,  0.750000000000000,  0.967174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 132    coordinates: [  0.825266760000000,  0.750000000000000,  0.967174795000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 133    coordinates: [  0.075266760000000,  0.083333333333333,  0.282825205000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 134    coordinates: [  0.575266760000000,  0.083333333333333,  0.282825205000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 135    coordinates: [  0.075266760000000,  0.416666666666667,  0.282825205000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 136    coordinates: [  0.575266760000000,  0.416666666666667,  0.282825205000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 137    coordinates: [  0.075266760000000,  0.750000000000000,  0.282825205000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 138    coordinates: [  0.575266760000000,  0.750000000000000,  0.282825205000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 139    coordinates: [  0.075266760000000,  0.083333333333333,  0.782825205000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 140    coordinates: [  0.575266760000000,  0.083333333333333,  0.782825205000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 141    coordinates: [  0.075266760000000,  0.416666666666667,  0.782825205000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 142    coordinates: [  0.575266760000000,  0.416666666666667,  0.782825205000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 143    coordinates: [  0.075266760000000,  0.750000000000000,  0.782825205000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 144    coordinates: [  0.575266760000000,  0.750000000000000,  0.782825205000000 ]    mass: 35.453000    reduced_to: 133born_effective_charge:- # 1 (Bi)  - [  3.435975530000000,  0.000000000000000, -0.782838340000000 ]  - [  0.000000000000000,  5.886091670000000,  0.000000000000000 ]  - [ -0.165894560000000,  0.000000000000000,  4.089899510000000 ]- # 2 (Bi)  - [  3.435975530000000,  0.000000000000000,  0.782838340000000 ]  - [  0.000000000000000,  5.886091670000000,  0.000000000000000 ]  - [  0.165894560000000,  0.000000000000000,  4.089899510000000 ]- # 3 (Bi)  - [  3.435975530000000,  0.000000000000000, -0.782838340000000 ]  - [  0.000000000000000,  5.886091670000000,  0.000000000000000 ]  - [ -0.165894560000000,  0.000000000000000,  4.089899510000000 ]- # 4 (Bi)  - [  3.435975530000000,  0.000000000000000,  0.782838340000000 ]  - [  0.000000000000000,  5.886091670000000,  0.000000000000000 ]  - [  0.165894560000000,  0.000000000000000,  4.089899510000000 ]- # 5 (Se)  - [ -1.709901930000000,  0.000000000000000, -0.236083190000000 ]  - [  0.000000000000000, -2.861286140000000,  0.000000000000000 ]  - [  0.086408500000000,  0.000000000000000, -1.539754630000000 ]- # 6 (Se)  - [ -1.709901930000000,  0.000000000000000,  0.236083190000000 ]  - [  0.000000000000000, -2.861286140000000,  0.000000000000000 ]  - [ -0.086408500000000,  0.000000000000000, -1.539754630000000 ]- # 7 (Se)  - [ -1.709901930000000,  0.000000000000000, -0.236083190000000 ]  - [  0.000000000000000, -2.861286140000000,  0.000000000000000 ]  - [  0.086408500000000,  0.000000000000000, -1.539754630000000 ]- # 8 (Se)  - [ -1.709901930000000,  0.000000000000000,  0.236083190000000 ]  - [  0.000000000000000, -2.861286140000000,  0.000000000000000 ]  - [ -0.086408500000000,  0.000000000000000, -1.539754630000000 ]- # 9 (Cl)  - [ -1.726073600000000,  0.000000000000000, -1.204788720000000 ]  - [  0.000000000000000, -3.024805530000000,  0.000000000000000 ]  - [ -0.570851630000000,  0.000000000000000, -2.550144880000000 ]- # 10 (Cl)  - [ -1.726073600000000,  0.000000000000000,  1.204788720000000 ]  - [  0.000000000000000, -3.024805530000000,  0.000000000000000 ]  - [  0.570851630000000,  0.000000000000000, -2.550144880000000 ]- # 11 (Cl)  - [ -1.726073600000000,  0.000000000000000, -1.204788720000000 ]  - [  0.000000000000000, -3.024805530000000,  0.000000000000000 ]  - [ -0.570851630000000,  0.000000000000000, -2.550144880000000 ]- # 12 (Cl)  - [ -1.726073600000000,  0.000000000000000,  1.204788720000000 ]  - [  0.000000000000000, -3.024805530000000,  0.000000000000000 ]  - [  0.570851630000000,  0.000000000000000, -2.550144880000000 ]dielectric_constant:  - [  8.328110069999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 11.392337330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.925937510000001 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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[  -0.0014501500000000,  0.0000100900000000,  0.0015325800000000 ]  - [  -0.0009678700000000, -0.0000009100000000,  0.0014695600000000 ]  - [  -0.0014499100000000,  0.0000000000000000,  0.0015796700000000 ]  - [  -0.0010066200000000,  0.0000000000000000,  0.0014214600000000 ]  - [  -0.0014501500000000, -0.0000100900000000,  0.0015325800000000 ]  - [  -0.0009678700000000,  0.0000009100000000,  0.0014695600000000 ]  - [  -0.0006807100000000, -0.0000088900000000, -0.0013118900000000 ]  - [  -0.0010907100000000,  0.0000071000000000, -0.0020222900000000 ]  - [  -0.0006746200000000,  0.0000000000000000, -0.0015821700000000 ]  - [  -0.0010905700000000,  0.0000000000000000, -0.0020042200000000 ]  - [  -0.0006807100000000,  0.0000088900000000, -0.0013118900000000 ]  - [  -0.0010907100000000, -0.0000071000000000, -0.0020222900000000 ]  - [   0.0043831000000000, -0.0011251600000000, -0.0005888500000000 ]  - [  -0.0013933400000000,  0.0000378600000000, -0.0020173200000000 ]  - [   0.0006616800000000,  0.0000000000000000,  0.0006663700000000 ]  - [  -0.0014746800000000,  0.0000000000000000, -0.0020562800000000 ]  - [   0.0043831000000000,  0.0011251600000000, -0.0005888500000000 ]  - [  -0.0013933400000000, -0.0000378600000000, -0.0020173200000000 ]  - [  -0.0011940300000000, -0.0003029500000000,  0.0022949900000000 ]  - [  -0.0008628700000000, -0.0000030900000000,  0.0012371300000000 ]  - [  -0.0013515800000000,  0.0000000000000000,  0.0028699600000000 ]  - [  -0.0007707300000000,  0.0000000000000000,  0.0014506200000000 ]  - [  -0.0011940300000000,  0.0003029500000000,  0.0022949900000000 ]  - [  -0.0008628700000000,  0.0000030900000000,  0.0012371300000000 ]  - [  -0.0009444100000000, -0.0001314100000000,  0.0016694100000000 ]  - [  -0.0012480000000000,  0.0002578400000000,  0.0033680700000000 ]  - [  -0.0010337400000000,  0.0000000000000000,  0.0017479000000000 ]  - [  -0.0009800200000000,  0.0000000000000000,  0.0019903300000000 ]  - [  -0.0009444100000000,  0.0001314100000000,  0.0016694100000000 ]  - [  -0.0012480000000000, -0.0002578400000000,  0.0033680700000000 ]  - [  -0.0017354000000000,  0.0000000000000000,  0.0008096200000000 ]  - [   0.0000500400000000,  0.0000000000000000,  0.0015035800000000 ]  - [   0.0005990600000000, -0.0003300400000000,  0.0017407400000000 ]  - [   0.0000833600000000,  0.0015293300000000,  0.0014417200000000 ]  - [   0.0005990600000000,  0.0003300400000000,  0.0017407400000000 ]  - [   0.0000833600000000, -0.0015293300000000,  0.0014417200000000 ]  - [   0.0007360100000000,  0.0000000000000000,  0.0014720900000000 ]  - [   0.0009582200000000,  0.0000000000000000,  0.0018647100000000 ]  - [   0.0007719300000000, -0.0000679900000000,  0.0015788100000000 ]  - [   0.0009704100000000,  0.0000285500000000,  0.0018821300000000 ]  - [   0.0007719300000000,  0.0000679900000000,  0.0015788100000000 ]  - [   0.0009704100000000, -0.0000285500000000,  0.0018821300000000 ]  - [   0.0027538400000000,  0.0000000000000000, -0.0001921200000000 ]  - [   0.0005535400000000,  0.0000000000000000, -0.0015021700000000 ]  - [   0.0018122800000000,  0.0001975500000000, -0.0026420100000000 ]  - [   0.0004959900000000,  0.0000086500000000, -0.0015111100000000 ]  - [   0.0018122800000000, -0.0001975500000000, -0.0026420100000000 ]  - [   0.0004959900000000, -0.0000086500000000, -0.0015111100000000 ]  - [   0.0014753100000000,  0.0000000000000000, -0.0014300700000000 ]  - [   0.0006339700000000,  0.0000000000000000, -0.0015855400000000 ]  - [   0.0011995400000000, -0.0001869500000000, -0.0019267100000000 ]  - [   0.0005965400000000,  0.0000043600000000, -0.0015072300000000 ]  - [   0.0011995400000000,  0.0001869500000000, -0.0019267100000000 ]  - [   0.0005965400000000, -0.0000043600000000, -0.0015072300000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0622656200000000,  0.0000000000000000, -0.0035988400000000 ]  - [   0.0008475700000000,  0.0000000000000000,  0.0039560700000000 ]  - [   0.0112748300000000, -0.0002987300000000,  0.0086900000000000 ]  - [   0.0011003000000000, -0.0000876100000000,  0.0039568600000000 ]  - 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