# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0adee8a2-3344-4f8d-9d7d-7d1199b0458b/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 Cs(TeO3)2 / R-3m (166) / materials id 561786](https://mdr.nims.go.jp/datasets/c65221e2-c274-4b2d-b209-cf749f94654d)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.679213065527312,     2.124194653788178,     6.089609666666660 ] # a  - [    -3.679213065527305,     2.124194653788178,     6.089609666666660 ] # b  - [     0.000000000000004,    -4.248389307576363,     6.089609666666660 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.123853231849201,  0.123853231849201,  0.123853231849201 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.876146768150799,  0.876146768150799,  0.876146768150799 ]    mass: 132.905452  - symbol: Te # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 5    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: O # 7    coordinates: [  0.817976097612657,  0.817976097612658,  0.426304046641060 ]    mass: 15.999400  - symbol: O # 8    coordinates: [  0.570261067378753,  0.570261067378753,  0.170301356802044 ]    mass: 15.999400  - symbol: O # 9    coordinates: [  0.182023902387342,  0.573695953358940,  0.182023902387343 ]    mass: 15.999400  - symbol: O # 10    coordinates: [  0.817976097612657,  0.426304046641061,  0.817976097612657 ]    mass: 15.999400  - symbol: O # 11    coordinates: [  0.170301356802044,  0.570261067378753,  0.570261067378753 ]    mass: 15.999400  - symbol: O # 12    coordinates: [  0.182023902387343,  0.182023902387342,  0.573695953358940 ]    mass: 15.999400  - symbol: O # 13    coordinates: [  0.570261067378753,  0.170301356802044,  0.570261067378753 ]    mass: 15.999400  - symbol: O # 14    coordinates: [  0.429738932621247,  0.829698643197956,  0.429738932621247 ]    mass: 15.999400  - symbol: O # 15    coordinates: [  0.573695953358940,  0.182023902387343,  0.182023902387342 ]    mass: 15.999400  - symbol: O # 16    coordinates: [  0.829698643197956,  0.429738932621247,  0.429738932621247 ]    mass: 15.999400  - symbol: O # 17    coordinates: [  0.429738932621247,  0.429738932621247,  0.829698643197956 ]    mass: 15.999400  - symbol: O # 18    coordinates: [  0.426304046641060,  0.817976097612658,  0.817976097612657 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.135898625900411,     0.078461108246103,     0.054738045881321 ] # a*  - [    -0.135898625900411,     0.078461108246103,     0.054738045881321 ] # b*  - [     0.000000000000000,    -0.156922216492205,     0.054738045881321 ] # c*unit_cell:  lattice:  - [     7.358426131054618,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.679213065527309,     6.372583961364541,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.268829000000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.123853231849201 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.666666666666667,  0.333333333333333,  0.209480101484132 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.666666666666667,  0.333333333333333,  0.457186565182535 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.333333333333333,  0.666666666666667,  0.542813434817465 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.333333333333333,  0.666666666666667,  0.790519898515868 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.876146768150798 ]    mass: 132.905452    reduced_to: 2  - symbol: Te # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.333333333333333,  0.666666666666667,  0.166666666666667 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.166666666666667,  0.833333333333333,  0.333333333333333 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 12    coordinates: [  0.666666666666667,  0.833333333333333,  0.333333333333333 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 14    coordinates: [  0.166666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 15    coordinates: [  0.833333333333333,  0.166666666666667,  0.666666666666667 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 16    coordinates: [  0.333333333333333,  0.166666666666667,  0.666666666666667 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 17    coordinates: [  0.666666666666667,  0.333333333333333,  0.833333333333333 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 18    coordinates: [  0.833333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 127.600000    reduced_to: 10  - symbol: O # 19    coordinates: [  0.797224016990532,  0.594448033981065,  0.020752080622125 ]    mass: 15.999400    reduced_to: 19  - symbol: O # 20    coordinates: [  0.466653236858903,  0.933306473717806,  0.103607830519850 ]    mass: 15.999400    reduced_to: 20  - symbol: O # 21    coordinates: [  0.869442649676134,  0.130557350323865,  0.312581252711208 ]    mass: 15.999400    reduced_to: 21  - symbol: O # 22    coordinates: [  0.797224016990532,  0.202775983009468,  0.020752080622125 ]    mass: 15.999400    reduced_to: 22  - symbol: O # 23    coordinates: [  0.066693526282194,  0.533346763141097,  0.103607830519850 ]    mass: 15.999400    reduced_to: 23  - 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symbol: O # 40    coordinates: [  0.266639807051140,  0.133319903525570,  0.563058836146816 ]    mass: 15.999400    reduced_to: 28  - symbol: O # 41    coordinates: [  0.866680096474430,  0.733360192948860,  0.563058836146816 ]    mass: 15.999400    reduced_to: 29  - symbol: O # 42    coordinates: [  0.072218632685601,  0.536109316342801,  0.354085413955458 ]    mass: 15.999400    reduced_to: 30  - symbol: O # 43    coordinates: [  0.130557350323865,  0.261114700647732,  0.687418747288792 ]    mass: 15.999400    reduced_to: 19  - symbol: O # 44    coordinates: [  0.799986570192236,  0.599973140384473,  0.770274497186517 ]    mass: 15.999400    reduced_to: 20  - symbol: O # 45    coordinates: [  0.202775983009468,  0.797224016990532,  0.979247919377875 ]    mass: 15.999400    reduced_to: 21  - symbol: O # 46    coordinates: [  0.130557350323866,  0.869442649676135,  0.687418747288792 ]    mass: 15.999400    reduced_to: 22  - symbol: O # 47    coordinates: [  0.400026859615527,  0.200013429807763,  0.770274497186517 ]    mass: 15.999400    reduced_to: 23  - symbol: O # 48    coordinates: [  0.202775983009468,  0.405551966018935,  0.979247919377875 ]    mass: 15.999400    reduced_to: 24  - symbol: O # 49    coordinates: [  0.799986570192236,  0.200013429807763,  0.770274497186517 ]    mass: 15.999400    reduced_to: 25  - symbol: O # 50    coordinates: [  0.533346763141097,  0.466653236858903,  0.896392169480150 ]    mass: 15.999400    reduced_to: 26  - symbol: O # 51    coordinates: [  0.594448033981065,  0.797224016990532,  0.979247919377875 ]    mass: 15.999400    reduced_to: 27  - symbol: O # 52    coordinates: [  0.933306473717806,  0.466653236858903,  0.896392169480150 ]    mass: 15.999400    reduced_to: 28  - symbol: O # 53    coordinates: [  0.533346763141097,  0.066693526282194,  0.896392169480150 ]    mass: 15.999400    reduced_to: 29  - symbol: O # 54    coordinates: [  0.738885299352268,  0.869442649676134,  0.687418747288792 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [     7.358426131054618,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.679213065527309,     6.372583961364541,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.268829000000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.123853231849201 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.666666666666667,  0.333333333333333,  0.209480101484132 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.666666666666667,  0.333333333333333,  0.457186565182535 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.333333333333333,  0.666666666666667,  0.542813434817465 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.333333333333333,  0.666666666666667,  0.790519898515868 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.876146768150798 ]    mass: 132.905452    reduced_to: 2  - symbol: Te # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.333333333333333,  0.666666666666667,  0.166666666666667 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.166666666666667,  0.833333333333333,  0.333333333333333 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 12    coordinates: [  0.666666666666667,  0.833333333333333,  0.333333333333333 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 14    coordinates: [  0.166666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 15    coordinates: [  0.833333333333333,  0.166666666666667,  0.666666666666667 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 16    coordinates: [  0.333333333333333,  0.166666666666667,  0.666666666666667 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 17    coordinates: [  0.666666666666667,  0.333333333333333,  0.833333333333333 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 18    coordinates: [  0.833333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 127.600000    reduced_to: 10  - symbol: O # 19    coordinates: [  0.797224016990532,  0.594448033981065,  0.020752080622125 ]    mass: 15.999400    reduced_to: 19  - symbol: O # 20    coordinates: [  0.466653236858903,  0.933306473717806,  0.103607830519850 ]    mass: 15.999400    reduced_to: 20  - symbol: O # 21    coordinates: [  0.869442649676134,  0.130557350323865,  0.312581252711208 ]    mass: 15.999400    reduced_to: 21  - symbol: O # 22    coordinates: [  0.797224016990532,  0.202775983009468,  0.020752080622125 ]    mass: 15.999400    reduced_to: 22  - symbol: O # 23    coordinates: [  0.066693526282194,  0.533346763141097,  0.103607830519850 ]    mass: 15.999400    reduced_to: 23  - 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symbol: O # 40    coordinates: [  0.266639807051140,  0.133319903525570,  0.563058836146816 ]    mass: 15.999400    reduced_to: 28  - symbol: O # 41    coordinates: [  0.866680096474430,  0.733360192948860,  0.563058836146816 ]    mass: 15.999400    reduced_to: 29  - symbol: O # 42    coordinates: [  0.072218632685601,  0.536109316342801,  0.354085413955458 ]    mass: 15.999400    reduced_to: 30  - symbol: O # 43    coordinates: [  0.130557350323865,  0.261114700647732,  0.687418747288792 ]    mass: 15.999400    reduced_to: 19  - symbol: O # 44    coordinates: [  0.799986570192236,  0.599973140384473,  0.770274497186517 ]    mass: 15.999400    reduced_to: 20  - symbol: O # 45    coordinates: [  0.202775983009468,  0.797224016990532,  0.979247919377875 ]    mass: 15.999400    reduced_to: 21  - symbol: O # 46    coordinates: [  0.130557350323866,  0.869442649676135,  0.687418747288792 ]    mass: 15.999400    reduced_to: 22  - symbol: O # 47    coordinates: [  0.400026859615527,  0.200013429807763,  0.770274497186517 ]    mass: 15.999400    reduced_to: 23  - symbol: O # 48    coordinates: [  0.202775983009468,  0.405551966018935,  0.979247919377875 ]    mass: 15.999400    reduced_to: 24  - symbol: O # 49    coordinates: [  0.799986570192236,  0.200013429807763,  0.770274497186517 ]    mass: 15.999400    reduced_to: 25  - symbol: O # 50    coordinates: [  0.533346763141097,  0.466653236858903,  0.896392169480150 ]    mass: 15.999400    reduced_to: 26  - symbol: O # 51    coordinates: [  0.594448033981065,  0.797224016990532,  0.979247919377875 ]    mass: 15.999400    reduced_to: 27  - symbol: O # 52    coordinates: [  0.933306473717806,  0.466653236858903,  0.896392169480150 ]    mass: 15.999400    reduced_to: 28  - symbol: O # 53    coordinates: [  0.533346763141097,  0.066693526282194,  0.896392169480150 ]    mass: 15.999400    reduced_to: 29  - symbol: O # 54    coordinates: [  0.738885299352268,  0.869442649676134,  0.687418747288792 ]    mass: 15.999400    reduced_to: 30nac:  born_effective_charge:  - # 1 (Cs)    - [  1.446668500277777, -0.000000000000000, -0.000000000000000 ]    - [  0.000000000000000,  1.446668500277777,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.338543198888888 ]  - # 2 (Cs)    - [  1.446668500277777, -0.000000000000000, -0.000000000000000 ]    - [  0.000000000000000,  1.446668500277777,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.338543198888888 ]  - # 3 (Te)    - [  6.744513385756844, -0.052413342056989, -1.023881690571727 ]    - [ -0.052413342056989,  6.683991671465384,  0.591138369669913 ]    - [  1.336400329765647, -0.771571090135304,  4.183013028888889 ]  - # 4 (Te)    - [  6.744513385756843,  0.052413342056989,  1.023881690571727 ]    - [  0.052413342056989,  6.683991671465384,  0.591138369669913 ]    - [ -1.336400329765647, -0.771571090135303,  4.183013028888889 ]  - # 5 (Te)    - [  4.998733390277779, -0.000000000000000, -0.000000000000000 ]    - [  0.000000000000000,  4.998733390277780,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, 10.960265708888882 ]  - # 6 (Te)    - [  6.653730814319653, -0.000000000000000, -0.000000000000000 ]    - [  0.000000000000000,  6.774774242902573, -1.182276739339826 ]    - [  0.000000000000000,  1.543142180270608,  4.183013028888889 ]  - # 7 (O)    - [ -4.833236617965769, -0.000000000000000, -0.000000000000000 ]    - [  0.000000000000000, -1.384886711478678, -0.263762713149863 ]    - [  0.000000000000000,  0.291318474200303, -1.129267101111111 ]  - # 8 (O)    - [ -1.233740469236407, -0.000000000000000, -0.000000000000000 ]    - [  0.000000000000000, -1.893078860208039,  2.305784557336145 ]    - [  0.000000000000000, -0.585790562160958, -3.235131431111109 ]  - # 9 (O)    - [ -2.246974188100451, -1.493179310077763, -0.228425210158890 ]    - [ -1.493179310077752, -3.971149141343995,  0.131881356574932 ]    - [  0.252289199249183, -0.145659237100151, -1.129267101111111 ]  - # 10 (O)    - [ -2.246974188100451, -1.493179310077763, -0.228425210158890 ]    - [ -1.493179310077752, -3.971149141343995,  0.131881356574932 ]    - [  0.252289199249183, -0.145659237100151, -1.129267101111111 ]  - # 11 (O)    - [ -1.728244262465131, -0.285501898135896, -1.996868002306966 ]    - [ -0.285501898135894, -1.398575066979315, -1.152892278668073 ]    - [  0.507309508128555,  0.292895281080479, -3.235131431111109 ]  - # 12 (O)    - [ -4.833236617965769, -0.000000000000000, -0.000000000000000 ]    - [  0.000000000000000, -1.384886711478678, -0.263762713149863 ]    - [  0.000000000000000,  0.291318474200303, -1.129267101111111 ]  - # 13 (O)    - [ -1.728244262465131,  0.285501898135896,  1.996868002306966 ]    - [  0.285501898135894, -1.398575066979315, -1.152892278668073 ]    - [ -0.507309508128555,  0.292895281080479, -3.235131431111109 ]  - # 14 (O)    - [ -1.728244262465131,  0.285501898135896,  1.996868002306966 ]    - [  0.285501898135894, -1.398575066979315, -1.152892278668073 ]    - [ -0.507309508128555,  0.292895281080479, -3.235131431111109 ]  - # 15 (O)    - [ -2.246974188100450,  1.493179310077764,  0.228425210158890 ]    - [  1.493179310077752, -3.971149141343995,  0.131881356574932 ]    - [ -0.252289199249183, -0.145659237100151, -1.129267101111111 ]  - # 16 (O)    - [ -1.728244262465131, -0.285501898135896, -1.996868002306966 ]    - [ -0.285501898135894, -1.398575066979315, -1.152892278668073 ]    - [  0.507309508128555,  0.292895281080479, -3.235131431111109 ]  - # 17 (O)    - [ -1.233740469236407, -0.000000000000000, -0.000000000000000 ]    - [  0.000000000000000, -1.893078860208039,  2.305784557336145 ]    - [  0.000000000000000, -0.585790562160958, -3.235131431111109 ]  - # 18 (O)    - [ -2.246974188100450,  1.493179310077764,  0.228425210158890 ]    - [  1.493179310077752, -3.971149141343995,  0.131881356574932 ]    - [ -0.252289199249183, -0.145659237100151, -1.129267101111111 ]  dielectric_constant:    - [ 10.165920860000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, 10.165920860000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, 17.987070370000001 ]  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:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 21, 22, 23, 24, 25, 26 ]  - atom:    2    pair_distance: 4.52723475    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 27, 28, 29, 30, 31, 32 ]  - atom:    3    pair_distance: 7.42510320    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 33, 34, 35, 36, 37, 38 ]  - atom:    4    pair_distance: 8.75392399    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 39, 40, 41, 42, 43, 44 ]  - atom:    5    pair_distance: 7.42510320    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 45, 46, 47, 48, 49, 50 ]  - atom:    6    pair_distance: 4.52530703    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 51, 52, 53, 54, 55, 56 ]  - atom:    7    pair_distance: 4.31928347    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 57, 58, 59, 60, 61, 62 ]  - atom:    8    pair_distance: 4.31928347    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 63, 64, 65, 66, 67, 68 ]  - atom:    9    pair_distance: 4.31978847    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 69, 70, 71, 72, 73, 74 ]  - atom:   10    pair_distance: 4.31928347    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 75, 76, 77, 78, 79, 80 ]  - atom:   11    pair_distance: 4.37696200    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 81, 82, 83, 84, 85, 86 ]  - atom:   12    pair_distance: 4.37696200    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 87, 88, 89, 90, 91, 92 ]  - atom:   13    pair_distance: 6.87176099    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 93, 94, 95, 96, 97, 98 ]  - atom:   14    pair_distance: 4.37696200    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 99, 100, 101, 102, 103, 104 ]  - atom:   15    pair_distance: 8.61814964    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 105, 106, 107, 108, 109, 110 ]  - atom:   16    pair_distance: 8.61814964    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 111, 112, 113, 114, 115, 116 ]  - atom:   17    pair_distance: 6.79837670    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 117, 118, 119, 120, 121, 122 ]  - atom:   18    pair_distance: 8.61814964    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 123, 124, 125, 126, 127, 128 ]  - atom:   19    pair_distance: 3.19795376    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 129, 130, 131, 132, 133, 134 ]  - atom:   20    pair_distance: 3.72210137    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 135, 136, 137, 138, 139, 140 ]  - atom:   21    pair_distance: 3.82836966    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 141, 142, 143, 144, 145, 146 ]  - atom:   22    pair_distance: 3.19795376    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 147, 148, 149, 150, 151, 152 ]  - atom:   23    pair_distance: 3.72210137    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 153, 154, 155, 156, 157, 158 ]  - atom:   24    pair_distance: 3.82836966    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 159, 160, 161, 162, 163, 164 ]  - atom:   25    pair_distance: 3.72210137    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 165, 166, 167, 168, 169, 170 ]  - atom:   26    pair_distance: 3.19991080    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 171, 172, 173, 174, 175, 176 ]  - 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[  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4253, 4254, 4255, 4256, 4257, 4258 ]  - atom:   22    pair_distance: 2.70493338    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4259, 4260, 4261, 4262, 4263, 4264 ]  - atom:   23    pair_distance: 2.94307399    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4265, 4266, 4267, 4268, 4269, 4270 ]  - atom:   24    pair_distance: 5.44485765    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4271, 4272, 4273, 4274 ]  - atom:   26    pair_distance: 2.86282141    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4275, 4276, 4277, 4278, 4279, 4280 ]  - atom:   29    pair_distance: 4.10578018    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4281, 4282, 4283, 4284 ]  - atom:   31    pair_distance: 4.57606760    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4285, 4286, 4287, 4288 ]  - atom:   32    pair_distance: 7.42510320    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4289, 4290, 4291, 4292 ]  - atom:   33    pair_distance: 9.13367850    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4293, 4294, 4295, 4296, 4297, 4298 ]  - atom:   34    pair_distance: 5.42426016    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4299, 4300, 4301, 4302, 4303, 4304 ]  - atom:   35    pair_distance: 6.49133650    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4305, 4306, 4307, 4308, 4309, 4310 ]  - atom:   36    pair_distance: 8.40824841    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4311, 4312, 4313, 4314 ]  - atom:   38    pair_distance: 8.77220044    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4315, 4316, 4317, 4318, 4319, 4320 ]  - atom:   41    pair_distance: 9.25273933    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4321, 4322, 4323, 4324 ]  - atom:   43    pair_distance: 8.70117493    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4325, 4326, 4327, 4328 ]  - atom:   44    pair_distance: 7.42510320    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4329, 4330, 4331, 4332 ]  - atom:   45    pair_distance: 2.82669697    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4333, 4334, 4335, 4336, 4337, 4338 ]  - atom:   46    pair_distance: 7.93630919    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4339, 4340, 4341, 4342, 4343, 4344 ]  - atom:   47    pair_distance: 6.49133650    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4345, 4346, 4347, 4348, 4349, 4350 ]  - atom:   48    pair_distance: 4.05862285    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4351, 4352, 4353, 4354 ]  - atom:   50    pair_distance: 5.29602822    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4355, 4356, 4357, 4358, 4359, 4360 ]  - atom:   53    pair_distance: 3.87984624    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 4361, 4362, 4363, 4364 ]displacement_pair_info:  number_of_singles: 20  number_of_pairs: 4344  duplicated_supercell_ids: # 0 means perfect supercell  - [ 825, 57 ]  - [ 1149, 58 ]  - [ 1473, 61 ]  - [ 1659, 62 ]  - [ 826, 381 ]  - [ 1150, 382 ]  - [ 1474, 385 ]  - [ 1660, 386 ]  - [ 829, 681 ]  - [ 1153, 682 ]  - [ 1475, 683 ]  - [ 1661, 684 ]  - [ 830, 759 ]  - [ 1154, 760 ]  - [ 1476, 761 ]  - [ 1662, 762 ]  - [ 1845, 69 ]  - [ 2007, 70 ]  - [ 1846, 393 ]  - [ 2008, 394 ]  - [ 2325, 131 ]  - [ 2649, 132 ]  - [ 2326, 455 ]  - [ 2650, 456 ]  - [ 2329, 699 ]  - [ 2653, 700 ]  - [ 2975, 701 ]  - [ 3161, 702 ]  - [ 2330, 777 ]  - [ 2654, 778 ]  - [ 2976, 779 ]  - [ 3162, 780 ]  - [ 3345, 137 ]  - [ 3669, 138 ]  - [ 3346, 461 ]  - [ 3670, 462 ]  - [ 3349, 703 ]  - [ 3673, 704 ]  - [ 3995, 705 ]  - [ 4181, 706 ]  - [ 3350, 781 ]  - [ 3674, 782 ]  - [ 3996, 783 ]  - [ 4182, 784 ]  - [ 1863, 873 ]  - [ 2025, 874 ]  - [ 2181, 877 ]  - [ 2259, 878 ]  - [ 1864, 1197 ]  - [ 2026, 1198 ]  - [ 2182, 1201 ]  - [ 2260, 1202 ]  - [ 1867, 1507 ]  - [ 2029, 1508 ]  - [ 2183, 1509 ]  - [ 2261, 1510 ]  - [ 1868, 1693 ]  - [ 2030, 1694 ]  - [ 2184, 1695 ]  - [ 2262, 1696 ]  - [ 2361, 935 ]  - [ 2685, 936 ]  - [ 2997, 937 ]  - [ 3183, 938 ]  - [ 2362, 1259 ]  - [ 2686, 1260 ]  - [ 2998, 1261 ]  - [ 3184, 1262 ]  - [ 2365, 1541 ]  - [ 2689, 1542 ]  - [ 3001, 1543 ]  - [ 3187, 1544 ]  - [ 2366, 1727 ]  - [ 2690, 1728 ]  - [ 3002, 1729 ]  - [ 3188, 1730 ]  - [ 3381, 941 ]  - [ 3705, 942 ]  - [ 4017, 943 ]  - [ 4203, 944 ]  - [ 3382, 1265 ]  - [ 3706, 1266 ]  - [ 4018, 1267 ]  - [ 4204, 1268 ]  - [ 3385, 1547 ]  - [ 3709, 1548 ]  - [ 4021, 1549 ]  - [ 4207, 1550 ]  - [ 3386, 1733 ]  - [ 3710, 1734 ]  - [ 4022, 1735 ]  - [ 4208, 1736 ]  - [ 2373, 1901 ]  - [ 2697, 1902 ]  - [ 2374, 2063 ]  - [ 2698, 2064 ]  - [ 2377, 2199 ]  - [ 2701, 2200 ]  - [ 3005, 2201 ]  - [ 3191, 2202 ]  - [ 2378, 2277 ]  - [ 2702, 2278 ]  - [ 3006, 2279 ]  - [ 3192, 2280 ]  - [ 3393, 1907 ]  - [ 3717, 1908 ]  - [ 3394, 2069 ]  - [ 3718, 2070 ]  - [ 3397, 2203 ]  - [ 3721, 2204 ]  - [ 4025, 2205 ]  - [ 4211, 2206 ]  - [ 3398, 2281 ]  - [ 3722, 2282 ]  - [ 4026, 2283 ]  - [ 4212, 2284 ]  - [ 3455, 2441 ]  - [ 3779, 2442 ]  - [ 4059, 2443 ]  - [ 4245, 2444 ]  - [ 3456, 2765 ]  - [ 3780, 2766 ]  - [ 4060, 2767 ]  - [ 4246, 2768 ]  - [ 3457, 3043 ]  - [ 3781, 3044 ]  - [ 4061, 3045 ]  - [ 4247, 3046 ]  - [ 3458, 3229 ]  - [ 3782, 3230 ]  - [ 4062, 3231 ]  - [ 4248, 3232 ]  - [ 346, 0 ]  - [ 22, 0 ]  - [ 345, 0 ]  - [ 21, 0 ]  - [ 1186, 0 ]  - [ 862, 0 ]  - [ 1684, 0 ]  - [ 1498, 0 ]  - [ 1185, 0 ]  - [ 861, 0 ]  - [ 1683, 0 ]  - [ 1497, 0 ]  - [ 1190, 0 ]  - [ 866, 0 ]  - [ 1686, 0 ]  - [ 1500, 0 ]  - [ 1189, 0 ]  - [ 865, 0 ]  - [ 1685, 0 ]  - [ 1499, 0 ]  - [ 2760, 0 ]  - [ 2436, 0 ]  - [ 3226, 0 ]  - [ 3040, 0 ]  - [ 2759, 0 ]  - [ 2435, 0 ]  - [ 3225, 0 ]  - [ 3039, 0 ]  - [ 2762, 0 ]  - [ 2438, 0 ]  - [ 3228, 0 ]  - [ 3042, 0 ]  - [ 2761, 0 ]  - [ 2437, 0 ]  - [ 3227, 0 ]  - [ 3041, 0 ]  - [ 3786, 0 ]  - [ 3462, 0 ]  - [ 4250, 0 ]  - [ 4064, 0 ]  - [ 3785, 0 ]  - [ 3461, 0 ]  - [ 4249, 0 ]  - [ 4063, 0 ]  - [ 3788, 0 ]  - [ 3464, 0 ]  - [ 4252, 0 ]  - [ 4066, 0 ]  - [ 3787, 0 ]  - [ 3463, 0 ]  - [ 4251, 0 ]  - [ 4065, 0 ]