# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/24bfe5bf-7145-461e-a3e2-877281abc8ca/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 Cs3Cu2(BiS2)5 / Pnnm (58) / materials id 669419](https://mdr.nims.go.jp/datasets/0b478182-6a2f-483e-b8df-b9a7ae1838a9)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [    14.912083770000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.815905820000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.038734610000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.523195820757663,  0.751588511440592,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 3    coordinates: [  0.976804179242337,  0.251588511440592,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 4    coordinates: [  0.476804179242337,  0.248411488559408,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 5    coordinates: [  0.023195820757663,  0.748411488559408,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452  - symbol: Cu # 7    coordinates: [  0.782485967107183,  0.763321719333982,  0.000000000000000 ]    mass: 63.546000  - symbol: Cu # 8    coordinates: [  0.282485967107183,  0.736678280666018,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 9    coordinates: [  0.217514032892817,  0.236678280666018,  0.000000000000000 ]    mass: 63.546000  - symbol: Cu # 10    coordinates: [  0.717514032892817,  0.263321719333982,  0.500000000000000 ]    mass: 63.546000  - symbol: Bi # 11    coordinates: [  0.712675701735136,  0.410730909949116,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.244268429949956,  0.390034682901047,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.287324298264864,  0.589269090050884,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.755731570050044,  0.609965317098953,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.255731570050044,  0.890034682901047,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.212675701735136,  0.089269090050884,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 17    coordinates: [  0.787324298264864,  0.910730909949116,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 18    coordinates: [  0.744268429949956,  0.109965317098953,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400  - symbol: S # 21    coordinates: [  0.364326239797108,  0.847386528129594,  0.500000000000000 ]    mass: 32.065000  - symbol: S # 22    coordinates: [  0.596297290924752,  0.364206287307295,  0.500000000000000 ]    mass: 32.065000  - symbol: S # 23    coordinates: [  0.383349564534616,  0.443563470095376,  0.000000000000000 ]    mass: 32.065000  - symbol: S # 24    coordinates: [  0.864326239797108,  0.652613471870406,  0.000000000000000 ]    mass: 32.065000  - symbol: S # 25    coordinates: [  0.822799303616986,  0.472139264362135,  0.500000000000000 ]    mass: 32.065000  - symbol: S # 26    coordinates: [  0.403702709075248,  0.635793712692705,  0.500000000000000 ]    mass: 32.065000  - symbol: S # 27    coordinates: [  0.903702709075248,  0.864206287307295,  0.000000000000000 ]    mass: 32.065000  - symbol: S # 28    coordinates: [  0.793024090697789,  0.275996138818916,  0.000000000000000 ]    mass: 32.065000  - symbol: S # 29    coordinates: [  0.096297290924752,  0.135793712692705,  0.000000000000000 ]    mass: 32.065000  - symbol: S # 30    coordinates: [  0.706975909302211,  0.775996138818916,  0.500000000000000 ]    mass: 32.065000  - symbol: S # 31    coordinates: [  0.116650435465384,  0.943563470095376,  0.500000000000000 ]    mass: 32.065000  - symbol: S # 32    coordinates: [  0.293024090697789,  0.224003861181084,  0.500000000000000 ]    mass: 32.065000  - symbol: S # 33    coordinates: [  0.206975909302211,  0.724003861181084,  0.000000000000000 ]    mass: 32.065000  - symbol: S # 34    coordinates: [  0.322799303616986,  0.027860735637865,  0.000000000000000 ]    mass: 32.065000  - symbol: S # 35    coordinates: [  0.677200696383014,  0.972139264362135,  0.000000000000000 ]    mass: 32.065000  - symbol: S # 36    coordinates: [  0.883349564534616,  0.056436529904624,  0.500000000000000 ]    mass: 32.065000  - symbol: S # 37    coordinates: [  0.635673760202892,  0.152613471870406,  0.500000000000000 ]    mass: 32.065000  - symbol: S # 38    coordinates: [  0.135673760202892,  0.347386528129594,  0.000000000000000 ]    mass: 32.065000  - symbol: S # 39    coordinates: [  0.177200696383014,  0.527860735637865,  0.500000000000000 ]    mass: 32.065000  - symbol: S # 40    coordinates: [  0.616650435465384,  0.556436529904624,  0.000000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.067059709120719,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.056129618673523,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.247602305317110 ] # c*unit_cell:  lattice:  - [    14.912083770000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.815905820000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.038734610000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.523195820757663,  0.751588511440592,  0.000000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.976804179242337,  0.251588511440592,  0.500000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.476804179242337,  0.248411488559408,  0.000000000000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.023195820757663,  0.748411488559408,  0.500000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cu # 7    coordinates: [  0.782485967107183,  0.763321719333982,  0.000000000000000 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 8    coordinates: [  0.282485967107183,  0.736678280666018,  0.500000000000000 ]    mass: 63.546000    reduced_to: 8  - symbol: Cu # 9    coordinates: [  0.217514032892817,  0.236678280666018,  0.000000000000000 ]    mass: 63.546000    reduced_to: 9  - symbol: Cu # 10    coordinates: [  0.717514032892817,  0.263321719333982,  0.500000000000000 ]    mass: 63.546000    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.712675701735136,  0.410730909949116,  0.000000000000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.244268429949956,  0.390034682901047,  0.500000000000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.287324298264864,  0.589269090050884,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.755731570050044,  0.609965317098953,  0.500000000000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.255731570050044,  0.890034682901047,  0.000000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.212675701735136,  0.089269090050884,  0.500000000000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Bi # 17    coordinates: [  0.787324298264864,  0.910730909949116,  0.500000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.744268429949956,  0.109965317098953,  0.000000000000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 20  - symbol: S # 21    coordinates: [  0.364326239797108,  0.847386528129594,  0.500000000000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S # 22    coordinates: [  0.596297290924752,  0.364206287307295,  0.500000000000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S # 23    coordinates: [  0.383349564534616,  0.443563470095376,  0.000000000000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S # 24    coordinates: [  0.864326239797108,  0.652613471870406,  0.000000000000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S # 25    coordinates: [  0.822799303616986,  0.472139264362135,  0.500000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 26    coordinates: [  0.403702709075248,  0.635793712692705,  0.500000000000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S # 27    coordinates: [  0.903702709075248,  0.864206287307295,  0.000000000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S # 28    coordinates: [  0.793024090697789,  0.275996138818916,  0.000000000000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S # 29    coordinates: [  0.096297290924752,  0.135793712692705,  0.000000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S # 30    coordinates: [  0.706975909302211,  0.775996138818916,  0.500000000000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S # 31    coordinates: [  0.116650435465384,  0.943563470095376,  0.500000000000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S # 32    coordinates: [  0.293024090697789,  0.224003861181084,  0.500000000000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S # 33    coordinates: [  0.206975909302211,  0.724003861181084,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 34    coordinates: [  0.322799303616986,  0.027860735637865,  0.000000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S # 35    coordinates: [  0.677200696383014,  0.972139264362135,  0.000000000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S # 36    coordinates: [  0.883349564534616,  0.056436529904624,  0.500000000000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S # 37    coordinates: [  0.635673760202892,  0.152613471870406,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S # 38    coordinates: [  0.135673760202892,  0.347386528129594,  0.000000000000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S # 39    coordinates: [  0.177200696383014,  0.527860735637865,  0.500000000000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S # 40    coordinates: [  0.616650435465384,  0.556436529904624,  0.000000000000000 ]    mass: 32.065000    reduced_to: 40supercell:  lattice:  - [    14.912083770000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.815905820000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.116203830000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.523195820757663,  0.751588511440592,  0.000000000000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.523195820757663,  0.751588511440592,  0.333333333333333 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 6    coordinates: [  0.523195820757663,  0.751588511440592,  0.666666666666667 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 7    coordinates: [  0.976804179242337,  0.251588511440592,  0.166666666666667 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 8    coordinates: [  0.976804179242337,  0.251588511440592,  0.500000000000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 9    coordinates: [  0.976804179242337,  0.251588511440592,  0.833333333333333 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 10    coordinates: [  0.476804179242337,  0.248411488559408,  0.000000000000000 ]    mass: 132.905452    reduced_to: 10  - symbol: Cs # 11    coordinates: [  0.476804179242337,  0.248411488559408,  0.333333333333333 ]    mass: 132.905452    reduced_to: 10  - symbol: Cs # 12    coordinates: [  0.476804179242337,  0.248411488559408,  0.666666666666667 ]    mass: 132.905452    reduced_to: 10  - symbol: Cs # 13    coordinates: [  0.023195820757663,  0.748411488559408,  0.166666666666667 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 14    coordinates: [  0.023195820757663,  0.748411488559408,  0.500000000000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 15    coordinates: [  0.023195820757663,  0.748411488559408,  0.833333333333333 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 132.905452    reduced_to: 16  - symbol: Cs # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 16  - symbol: Cs # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 132.905452    reduced_to: 16  - symbol: Cu # 19    coordinates: [  0.782485967107183,  0.763321719333982,  0.000000000000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 20    coordinates: [  0.782485967107183,  0.763321719333982,  0.333333333333333 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 21    coordinates: [  0.782485967107183,  0.763321719333982,  0.666666666666667 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 22    coordinates: [  0.282485967107183,  0.736678280666018,  0.166666666666667 ]    mass: 63.546000    reduced_to: 22  - symbol: Cu # 23    coordinates: [  0.282485967107183,  0.736678280666018,  0.500000000000000 ]    mass: 63.546000    reduced_to: 22  - symbol: Cu # 24    coordinates: [  0.282485967107183,  0.736678280666018,  0.833333333333333 ]    mass: 63.546000    reduced_to: 22  - symbol: Cu # 25    coordinates: [  0.217514032892817,  0.236678280666018,  0.000000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 26    coordinates: [  0.217514032892817,  0.236678280666018,  0.333333333333333 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 27    coordinates: [  0.217514032892817,  0.236678280666018,  0.666666666666667 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 28    coordinates: [  0.717514032892817,  0.263321719333982,  0.166666666666667 ]    mass: 63.546000    reduced_to: 28  - symbol: Cu # 29    coordinates: [  0.717514032892817,  0.263321719333982,  0.500000000000000 ]    mass: 63.546000    reduced_to: 28  - symbol: Cu # 30    coordinates: [  0.717514032892817,  0.263321719333982,  0.833333333333333 ]    mass: 63.546000    reduced_to: 28  - symbol: Bi # 31    coordinates: [  0.712675701735136,  0.410730909949116,  0.000000000000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.712675701735136,  0.410730909949116,  0.333333333333333 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 33    coordinates: [  0.712675701735136,  0.410730909949116,  0.666666666666667 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 34    coordinates: [  0.244268429949956,  0.390034682901047,  0.166666666666667 ]    mass: 208.980400    reduced_to: 34  - symbol: Bi # 35    coordinates: [  0.244268429949956,  0.390034682901047,  0.500000000000000 ]    mass: 208.980400    reduced_to: 34  - symbol: Bi # 36    coordinates: [  0.244268429949956,  0.390034682901047,  0.833333333333333 ]    mass: 208.980400    reduced_to: 34  - symbol: Bi # 37    coordinates: [  0.287324298264864,  0.589269090050884,  0.000000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 38    coordinates: [  0.287324298264864,  0.589269090050884,  0.333333333333333 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 39    coordinates: [  0.287324298264864,  0.589269090050884,  0.666666666666667 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 40    coordinates: [  0.755731570050044,  0.609965317098953,  0.166666666666667 ]    mass: 208.980400    reduced_to: 40  - symbol: Bi # 41    coordinates: [  0.755731570050044,  0.609965317098953,  0.500000000000000 ]    mass: 208.980400    reduced_to: 40  - symbol: Bi # 42    coordinates: [  0.755731570050044,  0.609965317098953,  0.833333333333333 ]    mass: 208.980400    reduced_to: 40  - symbol: Bi # 43    coordinates: [  0.255731570050044,  0.890034682901047,  0.000000000000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 44    coordinates: [  0.255731570050044,  0.890034682901047,  0.333333333333333 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 45    coordinates: [  0.255731570050044,  0.890034682901047,  0.666666666666667 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 46    coordinates: [  0.212675701735136,  0.089269090050884,  0.166666666666667 ]    mass: 208.980400    reduced_to: 46  - symbol: Bi # 47    coordinates: [  0.212675701735136,  0.089269090050884,  0.500000000000000 ]    mass: 208.980400    reduced_to: 46  - symbol: Bi # 48    coordinates: [  0.212675701735136,  0.089269090050884,  0.833333333333333 ]    mass: 208.980400    reduced_to: 46  - symbol: Bi # 49    coordinates: [  0.787324298264864,  0.910730909949116,  0.166666666666667 ]    mass: 208.980400    reduced_to: 49  - symbol: Bi # 50    coordinates: [  0.787324298264864,  0.910730909949116,  0.500000000000000 ]    mass: 208.980400    reduced_to: 49  - symbol: Bi # 51    coordinates: [  0.787324298264864,  0.910730909949116,  0.833333333333333 ]    mass: 208.980400    reduced_to: 49  - symbol: Bi # 52    coordinates: [  0.744268429949956,  0.109965317098953,  0.000000000000000 ]    mass: 208.980400    reduced_to: 52  - symbol: Bi # 53    coordinates: [  0.744268429949956,  0.109965317098953,  0.333333333333333 ]    mass: 208.980400    reduced_to: 52  - symbol: Bi # 54    coordinates: [  0.744268429949956,  0.109965317098953,  0.666666666666667 ]    mass: 208.980400    reduced_to: 52  - symbol: Bi # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 58    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 208.980400    reduced_to: 58  - symbol: Bi # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 58  - symbol: Bi # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 208.980400    reduced_to: 58  - symbol: S # 61    coordinates: [  0.364326239797108,  0.847386528129594,  0.166666666666667 ]    mass: 32.065000    reduced_to: 61  - symbol: S # 62    coordinates: [  0.364326239797108,  0.847386528129594,  0.500000000000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S # 63    coordinates: [  0.364326239797108,  0.847386528129594,  0.833333333333333 ]    mass: 32.065000    reduced_to: 61  - symbol: S # 64    coordinates: [  0.596297290924752,  0.364206287307295,  0.166666666666667 ]    mass: 32.065000    reduced_to: 64  - symbol: S # 65    coordinates: [  0.596297290924752,  0.364206287307295,  0.500000000000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S # 66    coordinates: [  0.596297290924752,  0.364206287307295,  0.833333333333333 ]    mass: 32.065000    reduced_to: 64  - symbol: S # 67    coordinates: [  0.383349564534616,  0.443563470095376,  0.000000000000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S # 68    coordinates: [  0.383349564534616,  0.443563470095376,  0.333333333333333 ]    mass: 32.065000    reduced_to: 67  - symbol: S # 69    coordinates: [  0.383349564534616,  0.443563470095376,  0.666666666666667 ]    mass: 32.065000    reduced_to: 67  - symbol: S # 70    coordinates: [  0.864326239797108,  0.652613471870406,  0.000000000000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S # 71    coordinates: [  0.864326239797108,  0.652613471870406,  0.333333333333333 ]    mass: 32.065000    reduced_to: 70  - symbol: S # 72    coordinates: [  0.864326239797108,  0.652613471870406,  0.666666666666667 ]    mass: 32.065000    reduced_to: 70  - symbol: S # 73    coordinates: [  0.822799303616986,  0.472139264362135,  0.166666666666667 ]    mass: 32.065000    reduced_to: 73  - symbol: S # 74    coordinates: [  0.822799303616986,  0.472139264362135,  0.500000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S # 75    coordinates: [  0.822799303616986,  0.472139264362135,  0.833333333333333 ]    mass: 32.065000    reduced_to: 73  - symbol: S # 76    coordinates: [  0.403702709075248,  0.635793712692705,  0.166666666666667 ]    mass: 32.065000    reduced_to: 76  - symbol: S # 77    coordinates: [  0.403702709075248,  0.635793712692705,  0.500000000000000 ]    mass: 32.065000    reduced_to: 76  - symbol: S # 78    coordinates: [  0.403702709075248,  0.635793712692705,  0.833333333333333 ]    mass: 32.065000    reduced_to: 76  - symbol: S # 79    coordinates: [  0.903702709075248,  0.864206287307295,  0.000000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S # 80    coordinates: [  0.903702709075248,  0.864206287307295,  0.333333333333333 ]    mass: 32.065000    reduced_to: 79  - symbol: S # 81    coordinates: [  0.903702709075248,  0.864206287307295,  0.666666666666667 ]    mass: 32.065000    reduced_to: 79  - symbol: S # 82    coordinates: [  0.793024090697789,  0.275996138818916,  0.000000000000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S # 83    coordinates: [  0.793024090697789,  0.275996138818916,  0.333333333333333 ]    mass: 32.065000    reduced_to: 82  - symbol: S # 84    coordinates: [  0.793024090697789,  0.275996138818916,  0.666666666666667 ]    mass: 32.065000    reduced_to: 82  - symbol: S # 85    coordinates: [  0.096297290924752,  0.135793712692705,  0.000000000000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S # 86    coordinates: [  0.096297290924752,  0.135793712692705,  0.333333333333333 ]    mass: 32.065000    reduced_to: 85  - symbol: S # 87    coordinates: [  0.096297290924752,  0.135793712692705,  0.666666666666667 ]    mass: 32.065000    reduced_to: 85  - symbol: S # 88    coordinates: [  0.706975909302211,  0.775996138818916,  0.166666666666667 ]    mass: 32.065000    reduced_to: 88  - symbol: S # 89    coordinates: [  0.706975909302211,  0.775996138818916,  0.500000000000000 ]    mass: 32.065000    reduced_to: 88  - symbol: S # 90    coordinates: [  0.706975909302211,  0.775996138818916,  0.833333333333333 ]    mass: 32.065000    reduced_to: 88  - symbol: S # 91    coordinates: [  0.116650435465384,  0.943563470095376,  0.166666666666667 ]    mass: 32.065000    reduced_to: 91  - symbol: S # 92    coordinates: [  0.116650435465384,  0.943563470095376,  0.500000000000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S # 93    coordinates: [  0.116650435465384,  0.943563470095376,  0.833333333333333 ]    mass: 32.065000    reduced_to: 91  - symbol: S # 94    coordinates: [  0.293024090697789,  0.224003861181084,  0.166666666666667 ]    mass: 32.065000    reduced_to: 94  - symbol: S # 95    coordinates: [  0.293024090697789,  0.224003861181084,  0.500000000000000 ]    mass: 32.065000    reduced_to: 94  - symbol: S # 96    coordinates: [  0.293024090697789,  0.224003861181084,  0.833333333333333 ]    mass: 32.065000    reduced_to: 94  - symbol: S # 97    coordinates: [  0.206975909302211,  0.724003861181084,  0.000000000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S # 98    coordinates: [  0.206975909302211,  0.724003861181084,  0.333333333333333 ]    mass: 32.065000    reduced_to: 97  - symbol: S # 99    coordinates: [  0.206975909302211,  0.724003861181084,  0.666666666666667 ]    mass: 32.065000    reduced_to: 97  - symbol: S # 100    coordinates: [  0.322799303616986,  0.027860735637865,  0.000000000000000 ]    mass: 32.065000    reduced_to: 100  - symbol: S # 101    coordinates: [  0.322799303616986,  0.027860735637865,  0.333333333333333 ]    mass: 32.065000    reduced_to: 100  - symbol: S # 102    coordinates: [  0.322799303616986,  0.027860735637865,  0.666666666666667 ]    mass: 32.065000    reduced_to: 100  - symbol: S # 103    coordinates: [  0.677200696383014,  0.972139264362135,  0.000000000000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S # 104    coordinates: [  0.677200696383014,  0.972139264362135,  0.333333333333333 ]    mass: 32.065000    reduced_to: 103  - symbol: S # 105    coordinates: [  0.677200696383014,  0.972139264362135,  0.666666666666667 ]    mass: 32.065000    reduced_to: 103  - symbol: S # 106    coordinates: [  0.883349564534616,  0.056436529904624,  0.166666666666667 ]    mass: 32.065000    reduced_to: 106  - symbol: S # 107    coordinates: [  0.883349564534616,  0.056436529904624,  0.500000000000000 ]    mass: 32.065000    reduced_to: 106  - symbol: S # 108    coordinates: [  0.883349564534616,  0.056436529904624,  0.833333333333333 ]    mass: 32.065000    reduced_to: 106  - symbol: S # 109    coordinates: [  0.635673760202892,  0.152613471870406,  0.166666666666667 ]    mass: 32.065000    reduced_to: 109  - symbol: S # 110    coordinates: [  0.635673760202892,  0.152613471870406,  0.500000000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S # 111    coordinates: [  0.635673760202892,  0.152613471870406,  0.833333333333333 ]    mass: 32.065000    reduced_to: 109  - symbol: S # 112    coordinates: [  0.135673760202892,  0.347386528129594,  0.000000000000000 ]    mass: 32.065000    reduced_to: 112  - symbol: S # 113    coordinates: [  0.135673760202892,  0.347386528129594,  0.333333333333333 ]    mass: 32.065000    reduced_to: 112  - symbol: S # 114    coordinates: [  0.135673760202892,  0.347386528129594,  0.666666666666667 ]    mass: 32.065000    reduced_to: 112  - symbol: S # 115    coordinates: [  0.177200696383014,  0.527860735637865,  0.166666666666667 ]    mass: 32.065000    reduced_to: 115  - symbol: S # 116    coordinates: [  0.177200696383014,  0.527860735637865,  0.500000000000000 ]    mass: 32.065000    reduced_to: 115  - symbol: S # 117    coordinates: [  0.177200696383014,  0.527860735637865,  0.833333333333333 ]    mass: 32.065000    reduced_to: 115  - symbol: S # 118    coordinates: [  0.616650435465384,  0.556436529904624,  0.000000000000000 ]    mass: 32.065000    reduced_to: 118  - symbol: S # 119    coordinates: [  0.616650435465384,  0.556436529904624,  0.333333333333333 ]    mass: 32.065000    reduced_to: 118  - symbol: S # 120    coordinates: [  0.616650435465384,  0.556436529904624,  0.666666666666667 ]    mass: 32.065000    reduced_to: 118nac:  born_effective_charge:  - # 1 (Cs)    - [  2.682053221000000, -0.491215630000000,  0.000000000000000 ]    - [ -0.433699530000000,  0.968250260000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.965383570500000 ]  - # 2 (Cs)    - [  2.024308001000000,  0.054293710000000,  0.000000000000000 ]    - [  0.509943450000000,  1.552664510000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.137901260500000 ]  - # 3 (Cs)    - [  2.024308001000000, -0.054293710000000,  0.000000000000000 ]    - [ -0.509943450000000,  1.552664510000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.137901260500000 ]  - # 4 (Cs)    - [  2.024308001000000,  0.054293710000000,  0.000000000000000 ]    - [  0.509943450000000,  1.552664510000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.137901260500000 ]  - # 5 (Cs)    - [  2.024308001000000, -0.054293710000000,  0.000000000000000 ]    - [ -0.509943450000000,  1.552664510000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.137901260500000 ]  - # 6 (Cs)    - [  2.682053221000000,  0.491215630000000,  0.000000000000000 ]    - [  0.433699530000000,  0.968250260000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.965383570500000 ]  - # 7 (Cu)    - [  0.425971801000000,  0.258713910000000,  0.000000000000000 ]    - [  0.166374400000000,  0.655398220000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.981121350500001 ]  - # 8 (Cu)    - [  0.425971801000000, -0.258713910000000,  0.000000000000000 ]    - [ -0.166374400000000,  0.655398220000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.981121350500001 ]  - # 9 (Cu)    - [  0.425971801000000,  0.258713910000000,  0.000000000000000 ]    - [  0.166374400000000,  0.655398220000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.981121350500001 ]  - # 10 (Cu)    - [  0.425971801000000, -0.258713910000000,  0.000000000000000 ]    - [ -0.166374400000000,  0.655398220000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.981121350500001 ]  - # 11 (Bi)    - [  3.087658360999999, -0.668975760000000,  0.000000000000000 ]    - [ -0.393204420000000,  4.575226920000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.164180430500001 ]  - # 12 (Bi)    - [  2.385266771000000,  1.739648880000000,  0.000000000000000 ]    - [  0.624066810000000,  6.379186610000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.130502660499999 ]  - # 13 (Bi)    - [  3.087658360999999, -0.668975760000000,  0.000000000000000 ]    - [ -0.393204420000000,  4.575226920000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.164180430500001 ]  - # 14 (Bi)    - [  2.385266771000000,  1.739648880000000,  0.000000000000000 ]    - [  0.624066810000000,  6.379186610000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.130502660499999 ]  - # 15 (Bi)    - [  2.385266771000000, -1.739648880000000,  0.000000000000000 ]    - [ -0.624066810000000,  6.379186610000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.130502660499999 ]  - # 16 (Bi)    - [  3.087658360999999,  0.668975760000000,  0.000000000000000 ]    - [  0.393204420000000,  4.575226920000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.164180430500001 ]  - # 17 (Bi)    - [  3.087658360999999,  0.668975760000000,  0.000000000000000 ]    - [  0.393204420000000,  4.575226920000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.164180430500001 ]  - # 18 (Bi)    - [  2.385266771000000, -1.739648880000000,  0.000000000000000 ]    - [ -0.624066810000000,  6.379186610000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.130502660499999 ]  - # 19 (Bi)    - [  5.836636160999999,  1.670743400000000,  0.000000000000000 ]    - [  0.949037540000000,  3.669731000000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.655650860500001 ]  - # 20 (Bi)    - [  5.836636160999999, -1.670743400000000,  0.000000000000000 ]    - [ -0.949037540000000,  3.669731000000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.655650860500001 ]  - # 21 (S)    - [ -2.194887079000000,  0.620458060000000,  0.000000000000000 ]    - [  0.458539550000000, -1.715287339999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -4.660494439500000 ]  - # 22 (S)    - [ -2.684765929000001,  1.014391520000000,  0.000000000000000 ]    - [  0.738837700000000, -2.325777769999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.504659239499999 ]  - # 23 (S)    - [ -3.489386028999999, -0.565795780000000,  0.000000000000000 ]    - [ -0.722256230000000, -2.690389869999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -4.797311039500000 ]  - # 24 (S)    - [ -2.194887079000000, -0.620458060000000,  0.000000000000000 ]    - [ -0.458539550000000, -1.715287339999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -4.660494439500000 ]  - # 25 (S)    - [ -1.894266159000000, -0.683524350000000,  0.000000000000000 ]    - [  0.172019690000000, -3.628651739999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.252021369500000 ]  - # 26 (S)    - [ -2.684765929000001,  1.014391520000000,  0.000000000000000 ]    - [  0.738837700000000, -2.325777769999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.504659239499999 ]  - # 27 (S)    - [ -2.684765929000001, -1.014391520000000,  0.000000000000000 ]    - [ -0.738837700000000, -2.325777769999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.504659239499999 ]  - # 28 (S)    - [ -1.919244428999999,  1.494965570000000,  0.000000000000000 ]    - [  1.309403130000000, -5.121360169999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -2.009736829500000 ]  - # 29 (S)    - [ -2.684765929000001, -1.014391520000000,  0.000000000000000 ]    - [ -0.738837700000000, -2.325777769999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.504659239499999 ]  - # 30 (S)    - [ -1.919244428999999, -1.494965570000000,  0.000000000000000 ]    - [ -1.309403130000000, -5.121360169999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -2.009736829500000 ]  - # 31 (S)    - [ -3.489386028999999,  0.565795780000000,  0.000000000000000 ]    - [  0.722256230000000, -2.690389869999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -4.797311039500000 ]  - # 32 (S)    - [ -1.919244428999999, -1.494965570000000,  0.000000000000000 ]    - [ -1.309403130000000, -5.121360169999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -2.009736829500000 ]  - # 33 (S)    - [ -1.919244428999999,  1.494965570000000,  0.000000000000000 ]    - [  1.309403130000000, -5.121360169999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -2.009736829500000 ]  - # 34 (S)    - [ -1.894266159000000,  0.683524350000000,  0.000000000000000 ]    - [ -0.172019690000000, -3.628651739999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.252021369500000 ]  - # 35 (S)    - [ -1.894266159000000,  0.683524350000000,  0.000000000000000 ]    - [ -0.172019690000000, -3.628651739999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.252021369500000 ]  - # 36 (S)    - [ -3.489386028999999,  0.565795780000000,  0.000000000000000 ]    - [  0.722256230000000, -2.690389869999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -4.797311039500000 ]  - # 37 (S)    - [ -2.194887079000000,  0.620458060000000,  0.000000000000000 ]    - [  0.458539550000000, -1.715287339999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -4.660494439500000 ]  - # 38 (S)    - [ -2.194887079000000, -0.620458060000000,  0.000000000000000 ]    - [ -0.458539550000000, -1.715287339999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -4.660494439500000 ]  - # 39 (S)    - [ -1.894266159000000, -0.683524350000000,  0.000000000000000 ]    - [  0.172019690000000, -3.628651739999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.252021369500000 ]  - # 40 (S)    - [ -3.489386028999999, -0.565795780000000,  0.000000000000000 ]    - [ -0.722256230000000, -2.690389869999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -4.797311039500000 ]  dielectric_constant:    - [  7.957373410000001,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, 11.051382399999998,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, 11.114812279999999 ]  unit_conversion_factor: 14.399652displacement_pairs:- atom:    1  displacement:    [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 1  paired_with:  - atom:    1    pair_distance: 0.00000000    displacements:    - [  0.0077611054187778,  0.0000000000000000,  0.0063059688136414 ]    - 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atom:   83    pair_distance: 4.03873461    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31839, 31840, 31841, 31842, 31843, 31844 ]  - atom:   84    pair_distance: 4.03873461    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31845, 31846, 31847, 31848, 31849, 31850 ]  - atom:   85    pair_distance: 5.16639066    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31851, 31852, 31853, 31854, 31855, 31856 ]  - atom:   86    pair_distance: 6.55766496    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31857, 31858, 31859, 31860, 31861, 31862 ]  - atom:   87    pair_distance: 6.55766496    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31863, 31864, 31865, 31866, 31867, 31868 ]  - atom:   88    pair_distance: 9.22366321    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31869, 31870, 31871, 31872, 31873, 31874 ]  - atom:   89    pair_distance: 10.84890398    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31875, 31876, 31877, 31878, 31879, 31880 ]  - atom:   90    pair_distance: 9.22366321    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31881, 31882, 31883, 31884, 31885, 31886 ]  - atom:   91    pair_distance: 7.90219169    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31887, 31888, 31889, 31890, 31891, 31892 ]  - atom:   92    pair_distance: 9.75025067    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31893, 31894, 31895, 31896, 31897, 31898 ]  - atom:   93    pair_distance: 7.90219169    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31899, 31900, 31901, 31902, 31903, 31904 ]  - atom:   94    pair_distance: 7.78000110    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31905, 31906, 31907, 31908, 31909, 31910 ]  - atom:   95    pair_distance: 9.65148547    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31911, 31912, 31913, 31914, 31915, 31916 ]  - atom:   96    pair_distance: 7.78000110    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31917, 31918, 31919, 31920, 31921, 31922 ]  - atom:   97    pair_distance: 10.09016599    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31923, 31924, 31925, 31926, 31927, 31928 ]  - atom:   98    pair_distance: 10.86843259    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31929, 31930, 31931, 31932, 31933, 31934 ]  - atom:   99    pair_distance: 10.86843259    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31935, 31936, 31937, 31938, 31939, 31940 ]  - atom:  100    pair_distance: 8.28925068    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31941, 31942, 31943, 31944, 31945, 31946 ]  - atom:  101    pair_distance: 9.22079465    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31947, 31948, 31949, 31950, 31951, 31952 ]  - atom:  102    pair_distance: 9.22079465    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31953, 31954, 31955, 31956, 31957, 31958 ]  - atom:  103    pair_distance: 5.68233532    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31959, 31960, 31961, 31962, 31963, 31964 ]  - atom:  104    pair_distance: 6.97139239    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31965, 31966, 31967, 31968, 31969, 31970 ]  - atom:  105    pair_distance: 6.97139239    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31971, 31972, 31973, 31974, 31975, 31976 ]  - atom:  106    pair_distance: 4.60359926    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31977, 31978, 31979, 31980, 31981, 31982 ]  - atom:  107    pair_distance: 7.33593079    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31983, 31984, 31985, 31986, 31987, 31988 ]  - atom:  108    pair_distance: 4.60359926    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31989, 31990, 31991, 31992, 31993, 31994 ]  - atom:  109    pair_distance: 3.79677575    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31995, 31996, 31997, 31998, 31999, 32000 ]  - atom:  110    pair_distance: 6.85844447    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32001, 32002, 32003, 32004, 32005, 32006 ]  - atom:  111    pair_distance: 3.79677575    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32007, 32008, 32009, 32010, 32011, 32012 ]  - atom:  112    pair_distance: 5.26554009    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32013, 32014, 32015, 32016, 32017, 32018 ]  - atom:  113    pair_distance: 6.63605980    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32019, 32020, 32021, 32022, 32023, 32024 ]  - atom:  114    pair_distance: 6.63605980    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32025, 32026, 32027, 32028, 32029, 32030 ]  - atom:  115    pair_distance: 7.55200410    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32031, 32032, 32033, 32034, 32035, 32036 ]  - atom:  116    pair_distance: 9.46865990    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32037, 32038, 32039, 32040, 32041, 32042 ]  - atom:  117    pair_distance: 7.55200410    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32043, 32044, 32045, 32046, 32047, 32048 ]  - atom:  118    pair_distance: 5.64627567    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32049, 32050, 32051, 32052, 32053, 32054 ]  - atom:  119    pair_distance: 6.94203185    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32055, 32056, 32057, 32058, 32059, 32060 ]  - atom:  120    pair_distance: 6.94203185    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32061, 32062, 32063, 32064, 32065, 32066 ]displacement_pair_info:  number_of_singles: 66  number_of_pairs: 32000  duplicated_supercell_ids: # 0 means perfect supercell  - 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[ 11912, 2136 ]  - [ 12312, 2137 ]  - [ 12712, 2138 ]  - [ 13112, 2139 ]  - [ 13832, 2140 ]  - [ 15349, 1049 ]  - [ 15749, 1050 ]  - [ 15350, 1449 ]  - [ 15750, 1450 ]  - [ 16867, 267 ]  - [ 17267, 268 ]  - [ 17667, 269 ]  - [ 18067, 270 ]  - [ 18467, 271 ]  - [ 19187, 272 ]  - [ 16868, 667 ]  - [ 17268, 668 ]  - [ 17668, 669 ]  - [ 18068, 670 ]  - [ 18468, 671 ]  - [ 19188, 672 ]  - [ 16869, 1067 ]  - [ 17269, 1068 ]  - [ 17669, 1069 ]  - [ 18069, 1070 ]  - [ 18469, 1071 ]  - [ 19189, 1072 ]  - [ 16870, 1467 ]  - [ 17270, 1468 ]  - [ 17670, 1469 ]  - [ 18070, 1470 ]  - [ 18470, 1471 ]  - [ 19190, 1472 ]  - [ 16871, 1847 ]  - [ 17271, 1848 ]  - [ 17671, 1849 ]  - [ 18071, 1850 ]  - [ 18471, 1851 ]  - [ 19191, 1852 ]  - [ 16872, 2207 ]  - [ 17272, 2208 ]  - [ 17672, 2209 ]  - [ 18072, 2210 ]  - [ 18472, 2211 ]  - [ 19192, 2212 ]  - [ 19907, 277 ]  - [ 20307, 278 ]  - [ 20707, 279 ]  - [ 21107, 280 ]  - [ 21507, 281 ]  - [ 22227, 282 ]  - [ 19908, 677 ]  - [ 20308, 678 ]  - [ 20708, 679 ]  - 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