# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b893f461-3ce0-4a68-90d0-16b5cde26023/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 Na2B2S5 / Pnma (62) / materials id 29411](https://mdr.nims.go.jp/datasets/bcbff3dd-2b02-4397-993a-53c8526051a7)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    12.430237809999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.363648850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.204097500000001 ] # c  points:  - symbol: B # 1    coordinates: [  0.621043104216519,  0.250000000000000,  0.097889828605082 ]    mass: 10.811000  - symbol: B # 2    coordinates: [  0.378956895783481,  0.750000000000000,  0.902110171394918 ]    mass: 10.811000  - symbol: B # 3    coordinates: [  0.878956895783481,  0.750000000000000,  0.597889828605082 ]    mass: 10.811000  - symbol: B # 4    coordinates: [  0.121043104216519,  0.250000000000000,  0.402110171394918 ]    mass: 10.811000  - symbol: B # 5    coordinates: [  0.512687530967222,  0.250000000000000,  0.791843056528787 ]    mass: 10.811000  - symbol: B # 6    coordinates: [  0.487312469032778,  0.750000000000000,  0.208156943471213 ]    mass: 10.811000  - symbol: B # 7    coordinates: [  0.987312469032778,  0.750000000000000,  0.291843056528787 ]    mass: 10.811000  - symbol: B # 8    coordinates: [  0.012687530967221,  0.250000000000000,  0.708156943471213 ]    mass: 10.811000  - symbol: Na # 9    coordinates: [  0.666620643417524,  0.495757534972672,  0.508483930311407 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.333379356582476,  0.995757534972672,  0.491516069688593 ]    mass: 22.989769  - symbol: Na # 11    coordinates: [  0.833379356582476,  0.504242465027328,  0.008483930311407 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.166620643417524,  0.004242465027328,  0.991516069688593 ]    mass: 22.989769  - symbol: Na # 13    coordinates: [  0.333379356582476,  0.504242465027328,  0.491516069688593 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.666620643417524,  0.004242465027328,  0.508483930311407 ]    mass: 22.989769  - symbol: Na # 15    coordinates: [  0.166620643417524,  0.495757534972672,  0.991516069688593 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.833379356582476,  0.995757534972672,  0.008483930311407 ]    mass: 22.989769  - symbol: S # 17    coordinates: [  0.992210916771119,  0.250000000000000,  0.921816488088382 ]    mass: 32.065000  - symbol: S # 18    coordinates: [  0.007789083228881,  0.750000000000000,  0.078183511911618 ]    mass: 32.065000  - symbol: S # 19    coordinates: [  0.507789083228881,  0.750000000000000,  0.421816488088382 ]    mass: 32.065000  - symbol: S # 20    coordinates: [  0.492210916771119,  0.250000000000000,  0.578183511911618 ]    mass: 32.065000  - symbol: S # 21    coordinates: [  0.727813366289750,  0.250000000000000,  0.241629124573899 ]    mass: 32.065000  - symbol: S # 22    coordinates: [  0.272186633710250,  0.750000000000000,  0.758370875426101 ]    mass: 32.065000  - symbol: S # 23    coordinates: [  0.772186633710250,  0.750000000000000,  0.741629124573899 ]    mass: 32.065000  - symbol: S # 24    coordinates: [  0.227813366289750,  0.250000000000000,  0.258370875426101 ]    mass: 32.065000  - symbol: S # 25    coordinates: [  0.647837245966049,  0.250000000000000,  0.878850720301893 ]    mass: 32.065000  - symbol: S # 26    coordinates: [  0.352162754033951,  0.750000000000000,  0.121149279698107 ]    mass: 32.065000  - symbol: S # 27    coordinates: [  0.852162754033951,  0.750000000000000,  0.378850720301893 ]    mass: 32.065000  - symbol: S # 28    coordinates: [  0.147837245966049,  0.250000000000000,  0.621149279698107 ]    mass: 32.065000  - symbol: S # 29    coordinates: [  0.402306060682599,  0.250000000000000,  0.936303573163774 ]    mass: 32.065000  - symbol: S # 30    coordinates: [  0.597693939317401,  0.750000000000000,  0.063696426836226 ]    mass: 32.065000  - symbol: S # 31    coordinates: [  0.097693939317401,  0.750000000000000,  0.436303573163774 ]    mass: 32.065000  - symbol: S # 32    coordinates: [  0.902306060682599,  0.250000000000000,  0.563696426836226 ]    mass: 32.065000  - symbol: S # 33    coordinates: [  0.481925719392818,  0.250000000000000,  0.159854264287540 ]    mass: 32.065000  - symbol: S # 34    coordinates: [  0.518074280607182,  0.750000000000000,  0.840145735712460 ]    mass: 32.065000  - symbol: S # 35    coordinates: [  0.018074280607182,  0.750000000000000,  0.659854264287540 ]    mass: 32.065000  - symbol: S # 36    coordinates: [  0.981925719392818,  0.250000000000000,  0.340145735712460 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.080448983783360,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.135802238858796,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.121890311518116 ] # c*unit_cell:  lattice:  - [    12.430237809999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.363648850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.204097500000001 ] # c  points:  - symbol: B # 1    coordinates: [  0.621043104216519,  0.250000000000000,  0.097889828605082 ]    mass: 10.811000    reduced_to: 1  - symbol: B # 2    coordinates: [  0.378956895783481,  0.750000000000000,  0.902110171394918 ]    mass: 10.811000    reduced_to: 2  - symbol: B # 3    coordinates: [  0.878956895783481,  0.750000000000000,  0.597889828605082 ]    mass: 10.811000    reduced_to: 3  - symbol: B # 4    coordinates: [  0.121043104216519,  0.250000000000000,  0.402110171394918 ]    mass: 10.811000    reduced_to: 4  - symbol: B # 5    coordinates: [  0.512687530967222,  0.250000000000000,  0.791843056528787 ]    mass: 10.811000    reduced_to: 5  - symbol: B # 6    coordinates: [  0.487312469032778,  0.750000000000000,  0.208156943471213 ]    mass: 10.811000    reduced_to: 6  - symbol: B # 7    coordinates: [  0.987312469032778,  0.750000000000000,  0.291843056528787 ]    mass: 10.811000    reduced_to: 7  - symbol: B # 8    coordinates: [  0.012687530967221,  0.250000000000000,  0.708156943471213 ]    mass: 10.811000    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.666620643417524,  0.495757534972672,  0.508483930311407 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.333379356582476,  0.995757534972672,  0.491516069688593 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.833379356582476,  0.504242465027328,  0.008483930311407 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.166620643417524,  0.004242465027328,  0.991516069688593 ]    mass: 22.989769    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.333379356582476,  0.504242465027328,  0.491516069688593 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.666620643417524,  0.004242465027328,  0.508483930311407 ]    mass: 22.989769    reduced_to: 14  - symbol: Na # 15    coordinates: [  0.166620643417524,  0.495757534972672,  0.991516069688593 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.833379356582476,  0.995757534972672,  0.008483930311407 ]    mass: 22.989769    reduced_to: 16  - symbol: S # 17    coordinates: [  0.992210916771119,  0.250000000000000,  0.921816488088382 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 18    coordinates: [  0.007789083228881,  0.750000000000000,  0.078183511911618 ]    mass: 32.065000    reduced_to: 18  - symbol: S # 19    coordinates: [  0.507789083228881,  0.750000000000000,  0.421816488088382 ]    mass: 32.065000    reduced_to: 19  - symbol: S # 20    coordinates: [  0.492210916771119,  0.250000000000000,  0.578183511911618 ]    mass: 32.065000    reduced_to: 20  - symbol: S # 21    coordinates: [  0.727813366289750,  0.250000000000000,  0.241629124573899 ]    mass: 32.065000    reduced_to: 21  - symbol: S # 22    coordinates: [  0.272186633710250,  0.750000000000000,  0.758370875426101 ]    mass: 32.065000    reduced_to: 22  - symbol: S # 23    coordinates: [  0.772186633710250,  0.750000000000000,  0.741629124573899 ]    mass: 32.065000    reduced_to: 23  - symbol: S # 24    coordinates: [  0.227813366289750,  0.250000000000000,  0.258370875426101 ]    mass: 32.065000    reduced_to: 24  - symbol: S # 25    coordinates: [  0.647837245966049,  0.250000000000000,  0.878850720301893 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 26    coordinates: [  0.352162754033951,  0.750000000000000,  0.121149279698107 ]    mass: 32.065000    reduced_to: 26  - symbol: S # 27    coordinates: [  0.852162754033951,  0.750000000000000,  0.378850720301893 ]    mass: 32.065000    reduced_to: 27  - symbol: S # 28    coordinates: [  0.147837245966049,  0.250000000000000,  0.621149279698107 ]    mass: 32.065000    reduced_to: 28  - symbol: S # 29    coordinates: [  0.402306060682599,  0.250000000000000,  0.936303573163774 ]    mass: 32.065000    reduced_to: 29  - symbol: S # 30    coordinates: [  0.597693939317401,  0.750000000000000,  0.063696426836226 ]    mass: 32.065000    reduced_to: 30  - symbol: S # 31    coordinates: [  0.097693939317401,  0.750000000000000,  0.436303573163774 ]    mass: 32.065000    reduced_to: 31  - symbol: S # 32    coordinates: [  0.902306060682599,  0.250000000000000,  0.563696426836226 ]    mass: 32.065000    reduced_to: 32  - symbol: S # 33    coordinates: [  0.481925719392818,  0.250000000000000,  0.159854264287540 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 34    coordinates: [  0.518074280607182,  0.750000000000000,  0.840145735712460 ]    mass: 32.065000    reduced_to: 34  - symbol: S # 35    coordinates: [  0.018074280607182,  0.750000000000000,  0.659854264287540 ]    mass: 32.065000    reduced_to: 35  - symbol: S # 36    coordinates: [  0.981925719392818,  0.250000000000000,  0.340145735712460 ]    mass: 32.065000    reduced_to: 36supercell:  lattice:  - [    12.430237809999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.727297699999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.408195000000003 ] # c  points:  - symbol: B # 1    coordinates: [  0.621043104216519,  0.125000000000000,  0.048944914302541 ]    mass: 10.811000    reduced_to: 1  - symbol: B # 2    coordinates: [  0.621043104216519,  0.625000000000000,  0.048944914302541 ]    mass: 10.811000    reduced_to: 1  - symbol: B # 3    coordinates: [  0.621043104216519,  0.125000000000000,  0.548944914302541 ]    mass: 10.811000    reduced_to: 1  - symbol: B # 4    coordinates: [  0.621043104216519,  0.625000000000000,  0.548944914302541 ]    mass: 10.811000    reduced_to: 1  - symbol: B # 5    coordinates: [  0.378956895783481,  0.375000000000000,  0.451055085697459 ]    mass: 10.811000    reduced_to: 5  - symbol: B # 6    coordinates: [  0.378956895783481,  0.875000000000000,  0.451055085697459 ]    mass: 10.811000    reduced_to: 5  - symbol: B # 7    coordinates: [  0.378956895783481,  0.375000000000000,  0.951055085697459 ]    mass: 10.811000    reduced_to: 5  - symbol: B # 8    coordinates: [  0.378956895783481,  0.875000000000000,  0.951055085697459 ]    mass: 10.811000    reduced_to: 5  - symbol: B # 9    coordinates: [  0.878956895783481,  0.375000000000000,  0.298944914302541 ]    mass: 10.811000    reduced_to: 9  - symbol: B # 10    coordinates: [  0.878956895783481,  0.875000000000000,  0.298944914302541 ]    mass: 10.811000    reduced_to: 9  - symbol: B # 11    coordinates: [  0.878956895783481,  0.375000000000000,  0.798944914302541 ]    mass: 10.811000    reduced_to: 9  - symbol: B # 12    coordinates: [  0.878956895783481,  0.875000000000000,  0.798944914302541 ]    mass: 10.811000    reduced_to: 9  - symbol: B # 13    coordinates: [  0.121043104216519,  0.125000000000000,  0.201055085697459 ]    mass: 10.811000    reduced_to: 13  - symbol: B # 14    coordinates: [  0.121043104216519,  0.625000000000000,  0.201055085697459 ]    mass: 10.811000    reduced_to: 13  - symbol: B # 15    coordinates: [  0.121043104216519,  0.125000000000000,  0.701055085697459 ]    mass: 10.811000    reduced_to: 13  - symbol: B # 16    coordinates: [  0.121043104216519,  0.625000000000000,  0.701055085697459 ]    mass: 10.811000    reduced_to: 13  - symbol: B # 17    coordinates: [  0.512687530967222,  0.125000000000000,  0.395921528264393 ]    mass: 10.811000    reduced_to: 17  - symbol: B # 18    coordinates: [  0.512687530967222,  0.625000000000000,  0.395921528264393 ]    mass: 10.811000    reduced_to: 17  - symbol: B # 19    coordinates: [  0.512687530967222,  0.125000000000000,  0.895921528264394 ]    mass: 10.811000    reduced_to: 17  - symbol: B # 20    coordinates: [  0.512687530967222,  0.625000000000000,  0.895921528264394 ]    mass: 10.811000    reduced_to: 17  - symbol: B # 21    coordinates: [  0.487312469032778,  0.375000000000000,  0.104078471735606 ]    mass: 10.811000    reduced_to: 21  - symbol: B # 22    coordinates: [  0.487312469032778,  0.875000000000000,  0.104078471735606 ]    mass: 10.811000    reduced_to: 21  - symbol: B # 23    coordinates: [  0.487312469032778,  0.375000000000000,  0.604078471735606 ]    mass: 10.811000    reduced_to: 21  - symbol: B # 24    coordinates: [  0.487312469032778,  0.875000000000000,  0.604078471735606 ]    mass: 10.811000    reduced_to: 21  - symbol: B # 25    coordinates: [  0.987312469032778,  0.375000000000000,  0.145921528264394 ]    mass: 10.811000    reduced_to: 25  - 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symbol: Na # 34    coordinates: [  0.666620643417524,  0.747878767486336,  0.254241965155704 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 35    coordinates: [  0.666620643417524,  0.247878767486336,  0.754241965155704 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 36    coordinates: [  0.666620643417524,  0.747878767486336,  0.754241965155704 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 37    coordinates: [  0.333379356582476,  0.497878767486336,  0.245758034844297 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.333379356582476,  0.997878767486336,  0.245758034844297 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 39    coordinates: [  0.333379356582476,  0.497878767486336,  0.745758034844296 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.333379356582476,  0.997878767486336,  0.745758034844296 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 41    coordinates: [  0.833379356582476,  0.252121232513664,  0.004241965155703 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.833379356582476,  0.752121232513664,  0.004241965155703 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 43    coordinates: [  0.833379356582476,  0.252121232513664,  0.504241965155704 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 44    coordinates: [  0.833379356582476,  0.752121232513664,  0.504241965155704 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 45    coordinates: [  0.166620643417524,  0.002121232513664,  0.495758034844296 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.166620643417524,  0.502121232513664,  0.495758034844296 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 47    coordinates: [  0.166620643417524,  0.002121232513664,  0.995758034844296 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 48    coordinates: [  0.166620643417524,  0.502121232513664,  0.995758034844296 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 49    coordinates: [  0.333379356582476,  0.252121232513664,  0.245758034844297 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.333379356582476,  0.752121232513664,  0.245758034844297 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.333379356582476,  0.252121232513664,  0.745758034844296 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 52    coordinates: [  0.333379356582476,  0.752121232513664,  0.745758034844296 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 53    coordinates: [  0.666620643417524,  0.002121232513664,  0.254241965155704 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.666620643417524,  0.502121232513664,  0.254241965155704 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 55    coordinates: [  0.666620643417524,  0.002121232513664,  0.754241965155704 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 56    coordinates: [  0.666620643417524,  0.502121232513664,  0.754241965155704 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 57    coordinates: [  0.166620643417524,  0.247878767486336,  0.495758034844296 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.166620643417524,  0.747878767486336,  0.495758034844296 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 59    coordinates: [  0.166620643417524,  0.247878767486336,  0.995758034844296 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 60    coordinates: [  0.166620643417524,  0.747878767486336,  0.995758034844296 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 61    coordinates: [  0.833379356582476,  0.497878767486336,  0.004241965155703 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.833379356582476,  0.997878767486336,  0.004241965155703 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 63    coordinates: [  0.833379356582476,  0.497878767486336,  0.504241965155704 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 64    coordinates: [  0.833379356582476,  0.997878767486336,  0.504241965155704 ]    mass: 22.989769    reduced_to: 61  - symbol: S # 65    coordinates: [  0.992210916771119,  0.125000000000000,  0.460908244044191 ]    mass: 32.065000    reduced_to: 65  - symbol: S # 66    coordinates: [  0.992210916771119,  0.625000000000000,  0.460908244044191 ]    mass: 32.065000    reduced_to: 65  - symbol: S # 67    coordinates: [  0.992210916771119,  0.125000000000000,  0.960908244044191 ]    mass: 32.065000    reduced_to: 65  - symbol: S # 68    coordinates: [  0.992210916771119,  0.625000000000000,  0.960908244044191 ]    mass: 32.065000    reduced_to: 65  - symbol: S # 69    coordinates: [  0.007789083228881,  0.375000000000000,  0.039091755955809 ]    mass: 32.065000    reduced_to: 69  - symbol: S # 70    coordinates: [  0.007789083228881,  0.875000000000000,  0.039091755955809 ]    mass: 32.065000    reduced_to: 69  - symbol: S # 71    coordinates: [  0.007789083228881,  0.375000000000000,  0.539091755955809 ]    mass: 32.065000    reduced_to: 69  - symbol: S # 72    coordinates: [  0.007789083228881,  0.875000000000000,  0.539091755955809 ]    mass: 32.065000    reduced_to: 69  - symbol: S # 73    coordinates: [  0.507789083228881,  0.375000000000000,  0.210908244044191 ]    mass: 32.065000    reduced_to: 73  - symbol: S # 74    coordinates: [  0.507789083228881,  0.875000000000000,  0.210908244044191 ]    mass: 32.065000    reduced_to: 73  - symbol: S # 75    coordinates: [  0.507789083228881,  0.375000000000000,  0.710908244044191 ]    mass: 32.065000    reduced_to: 73  - symbol: S # 76    coordinates: [  0.507789083228881,  0.875000000000000,  0.710908244044191 ]    mass: 32.065000    reduced_to: 73  - symbol: S # 77    coordinates: [  0.492210916771119,  0.125000000000000,  0.289091755955809 ]    mass: 32.065000    reduced_to: 77  - symbol: S # 78    coordinates: [  0.492210916771119,  0.625000000000000,  0.289091755955809 ]    mass: 32.065000    reduced_to: 77  - symbol: S # 79    coordinates: [  0.492210916771119,  0.125000000000000,  0.789091755955809 ]    mass: 32.065000    reduced_to: 77  - symbol: S # 80    coordinates: [  0.492210916771119,  0.625000000000000,  0.789091755955809 ]    mass: 32.065000    reduced_to: 77  - symbol: S # 81    coordinates: [  0.727813366289750,  0.125000000000000,  0.120814562286950 ]    mass: 32.065000    reduced_to: 81  - symbol: S # 82    coordinates: [  0.727813366289750,  0.625000000000000,  0.120814562286950 ]    mass: 32.065000    reduced_to: 81  - symbol: S # 83    coordinates: [  0.727813366289750,  0.125000000000000,  0.620814562286950 ]    mass: 32.065000    reduced_to: 81  - symbol: S # 84    coordinates: [  0.727813366289750,  0.625000000000000,  0.620814562286950 ]    mass: 32.065000    reduced_to: 81  - symbol: S # 85    coordinates: [  0.272186633710250,  0.375000000000000,  0.379185437713051 ]    mass: 32.065000    reduced_to: 85  - symbol: S # 86    coordinates: [  0.272186633710250,  0.875000000000000,  0.379185437713051 ]    mass: 32.065000    reduced_to: 85  - symbol: S # 87    coordinates: [  0.272186633710250,  0.375000000000000,  0.879185437713051 ]    mass: 32.065000    reduced_to: 85  - symbol: S # 88    coordinates: [  0.272186633710250,  0.875000000000000,  0.879185437713051 ]    mass: 32.065000    reduced_to: 85  - symbol: S # 89    coordinates: [  0.772186633710250,  0.375000000000000,  0.370814562286949 ]    mass: 32.065000    reduced_to: 89  - symbol: S # 90    coordinates: [  0.772186633710250,  0.875000000000000,  0.370814562286949 ]    mass: 32.065000    reduced_to: 89  - symbol: S # 91    coordinates: [  0.772186633710250,  0.375000000000000,  0.870814562286949 ]    mass: 32.065000    reduced_to: 89  - symbol: S # 92    coordinates: [  0.772186633710250,  0.875000000000000,  0.870814562286949 ]    mass: 32.065000    reduced_to: 89  - symbol: S # 93    coordinates: [  0.227813366289750,  0.125000000000000,  0.129185437713050 ]    mass: 32.065000    reduced_to: 93  - symbol: S # 94    coordinates: [  0.227813366289750,  0.625000000000000,  0.129185437713050 ]    mass: 32.065000    reduced_to: 93  - symbol: S # 95    coordinates: [  0.227813366289750,  0.125000000000000,  0.629185437713050 ]    mass: 32.065000    reduced_to: 93  - symbol: S # 96    coordinates: [  0.227813366289750,  0.625000000000000,  0.629185437713050 ]    mass: 32.065000    reduced_to: 93  - symbol: S # 97    coordinates: [  0.647837245966049,  0.125000000000000,  0.439425360150947 ]    mass: 32.065000    reduced_to: 97  - symbol: S # 98    coordinates: [  0.647837245966049,  0.625000000000000,  0.439425360150947 ]    mass: 32.065000    reduced_to: 97  - symbol: S # 99    coordinates: [  0.647837245966049,  0.125000000000000,  0.939425360150947 ]    mass: 32.065000    reduced_to: 97  - symbol: S # 100    coordinates: [  0.647837245966049,  0.625000000000000,  0.939425360150947 ]    mass: 32.065000    reduced_to: 97  - symbol: S # 101    coordinates: [  0.352162754033951,  0.375000000000000,  0.060574639849054 ]    mass: 32.065000    reduced_to: 101  - symbol: S # 102    coordinates: [  0.352162754033951,  0.875000000000000,  0.060574639849054 ]    mass: 32.065000    reduced_to: 101  - symbol: S # 103    coordinates: [  0.352162754033951,  0.375000000000000,  0.560574639849054 ]    mass: 32.065000    reduced_to: 101  - symbol: S # 104    coordinates: [  0.352162754033951,  0.875000000000000,  0.560574639849054 ]    mass: 32.065000    reduced_to: 101  - symbol: S # 105    coordinates: [  0.852162754033951,  0.375000000000000,  0.189425360150946 ]    mass: 32.065000    reduced_to: 105  - symbol: S # 106    coordinates: [  0.852162754033951,  0.875000000000000,  0.189425360150946 ]    mass: 32.065000    reduced_to: 105  - symbol: S # 107    coordinates: [  0.852162754033951,  0.375000000000000,  0.689425360150946 ]    mass: 32.065000    reduced_to: 105  - symbol: S # 108    coordinates: [  0.852162754033951,  0.875000000000000,  0.689425360150946 ]    mass: 32.065000    reduced_to: 105  - symbol: S # 109    coordinates: [  0.147837245966049,  0.125000000000000,  0.310574639849053 ]    mass: 32.065000    reduced_to: 109  - symbol: S # 110    coordinates: [  0.147837245966049,  0.625000000000000,  0.310574639849053 ]    mass: 32.065000    reduced_to: 109  - symbol: S # 111    coordinates: [  0.147837245966049,  0.125000000000000,  0.810574639849053 ]    mass: 32.065000    reduced_to: 109  - symbol: S # 112    coordinates: [  0.147837245966049,  0.625000000000000,  0.810574639849053 ]    mass: 32.065000    reduced_to: 109  - symbol: S # 113    coordinates: [  0.402306060682599,  0.125000000000000,  0.468151786581887 ]    mass: 32.065000    reduced_to: 113  - symbol: S # 114    coordinates: [  0.402306060682599,  0.625000000000000,  0.468151786581887 ]    mass: 32.065000    reduced_to: 113  - symbol: S # 115    coordinates: [  0.402306060682599,  0.125000000000000,  0.968151786581887 ]    mass: 32.065000    reduced_to: 113  - symbol: S # 116    coordinates: [  0.402306060682599,  0.625000000000000,  0.968151786581887 ]    mass: 32.065000    reduced_to: 113  - symbol: S # 117    coordinates: [  0.597693939317401,  0.375000000000000,  0.031848213418113 ]    mass: 32.065000    reduced_to: 117  - symbol: S # 118    coordinates: [  0.597693939317401,  0.875000000000000,  0.031848213418113 ]    mass: 32.065000    reduced_to: 117  - symbol: S # 119    coordinates: [  0.597693939317401,  0.375000000000000,  0.531848213418113 ]    mass: 32.065000    reduced_to: 117  - symbol: S # 120    coordinates: [  0.597693939317401,  0.875000000000000,  0.531848213418113 ]    mass: 32.065000    reduced_to: 117  - symbol: S # 121    coordinates: [  0.097693939317401,  0.375000000000000,  0.218151786581887 ]    mass: 32.065000    reduced_to: 121  - symbol: S # 122    coordinates: [  0.097693939317401,  0.875000000000000,  0.218151786581887 ]    mass: 32.065000    reduced_to: 121  - symbol: S # 123    coordinates: [  0.097693939317401,  0.375000000000000,  0.718151786581887 ]    mass: 32.065000    reduced_to: 121  - symbol: S # 124    coordinates: [  0.097693939317401,  0.875000000000000,  0.718151786581887 ]    mass: 32.065000    reduced_to: 121  - symbol: S # 125    coordinates: [  0.902306060682599,  0.125000000000000,  0.281848213418113 ]    mass: 32.065000    reduced_to: 125  - symbol: S # 126    coordinates: [  0.902306060682599,  0.625000000000000,  0.281848213418113 ]    mass: 32.065000    reduced_to: 125  - symbol: S # 127    coordinates: [  0.902306060682599,  0.125000000000000,  0.781848213418113 ]    mass: 32.065000    reduced_to: 125  - symbol: S # 128    coordinates: [  0.902306060682599,  0.625000000000000,  0.781848213418113 ]    mass: 32.065000    reduced_to: 125  - symbol: S # 129    coordinates: [  0.481925719392818,  0.125000000000000,  0.079927132143770 ]    mass: 32.065000    reduced_to: 129  - symbol: S # 130    coordinates: [  0.481925719392818,  0.625000000000000,  0.079927132143770 ]    mass: 32.065000    reduced_to: 129  - symbol: S # 131    coordinates: [  0.481925719392818,  0.125000000000000,  0.579927132143770 ]    mass: 32.065000    reduced_to: 129  - symbol: S # 132    coordinates: [  0.481925719392818,  0.625000000000000,  0.579927132143770 ]    mass: 32.065000    reduced_to: 129  - symbol: S # 133    coordinates: [  0.518074280607182,  0.375000000000000,  0.420072867856230 ]    mass: 32.065000    reduced_to: 133  - symbol: S # 134    coordinates: [  0.518074280607182,  0.875000000000000,  0.420072867856230 ]    mass: 32.065000    reduced_to: 133  - symbol: S # 135    coordinates: [  0.518074280607182,  0.375000000000000,  0.920072867856230 ]    mass: 32.065000    reduced_to: 133  - symbol: S # 136    coordinates: [  0.518074280607182,  0.875000000000000,  0.920072867856230 ]    mass: 32.065000    reduced_to: 133  - symbol: S # 137    coordinates: [  0.018074280607182,  0.375000000000000,  0.329927132143770 ]    mass: 32.065000    reduced_to: 137  - symbol: S # 138    coordinates: [  0.018074280607182,  0.875000000000000,  0.329927132143770 ]    mass: 32.065000    reduced_to: 137  - symbol: S # 139    coordinates: [  0.018074280607182,  0.375000000000000,  0.829927132143770 ]    mass: 32.065000    reduced_to: 137  - symbol: S # 140    coordinates: [  0.018074280607182,  0.875000000000000,  0.829927132143770 ]    mass: 32.065000    reduced_to: 137  - symbol: S # 141    coordinates: [  0.981925719392818,  0.125000000000000,  0.170072867856230 ]    mass: 32.065000    reduced_to: 141  - symbol: S # 142    coordinates: [  0.981925719392818,  0.625000000000000,  0.170072867856230 ]    mass: 32.065000    reduced_to: 141  - symbol: S # 143    coordinates: [  0.981925719392818,  0.125000000000000,  0.670072867856230 ]    mass: 32.065000    reduced_to: 141  - symbol: S # 144    coordinates: [  0.981925719392818,  0.625000000000000,  0.670072867856230 ]    mass: 32.065000    reduced_to: 141nac:  born_effective_charge:  - # 1 (B)    - [  1.823492380000000,  0.000000000000000,  0.645135610000000 ]    - [  0.000000000000000,  0.123457621111111,  0.000000000000000 ]    - [  0.680581040000000,  0.000000000000000,  1.785114870000000 ]  - # 2 (B)    - [  1.823492380000000,  0.000000000000000,  0.645135610000000 ]    - [  0.000000000000000,  0.123457621111111,  0.000000000000000 ]    - [  0.680581040000000,  0.000000000000000,  1.785114870000000 ]  - # 3 (B)    - [  1.823492380000000,  0.000000000000000, -0.645135610000000 ]    - [  0.000000000000000,  0.123457621111111,  0.000000000000000 ]    - [ -0.680581040000000,  0.000000000000000,  1.785114870000000 ]  - # 4 (B)    - [  1.823492380000000,  0.000000000000000, -0.645135610000000 ]    - [  0.000000000000000,  0.123457621111111,  0.000000000000000 ]    - [ -0.680581040000000,  0.000000000000000,  1.785114870000000 ]  - # 5 (B)    - [  1.105521530000000,  0.000000000000000,  0.380782320000000 ]    - [  0.000000000000000,  0.135757691111111,  0.000000000000000 ]    - [  0.201635790000000,  0.000000000000000,  2.597920310000000 ]  - # 6 (B)    - [  1.105521530000000,  0.000000000000000,  0.380782320000000 ]    - [  0.000000000000000,  0.135757691111111,  0.000000000000000 ]    - [  0.201635790000000,  0.000000000000000,  2.597920310000000 ]  - # 7 (B)    - [  1.105521530000000,  0.000000000000000, -0.380782320000000 ]    - [  0.000000000000000,  0.135757691111111,  0.000000000000000 ]    - [ -0.201635790000000,  0.000000000000000,  2.597920310000000 ]  - # 8 (B)    - [  1.105521530000000,  0.000000000000000, -0.380782320000000 ]    - [  0.000000000000000,  0.135757691111111,  0.000000000000000 ]    - [ -0.201635790000000,  0.000000000000000,  2.597920310000000 ]  - # 9 (Na)    - [  1.330385560000000,  0.138396490000000,  0.116890810000000 ]    - [  0.053095520000000,  1.150489521111111,  0.057763230000000 ]    - [ -0.065474680000000, -0.083885790000000,  1.247730620000001 ]  - # 10 (Na)    - [  1.330385560000000, -0.138396490000000,  0.116890810000000 ]    - [ -0.053095520000000,  1.150489521111111, -0.057763230000000 ]    - [ -0.065474680000000,  0.083885790000000,  1.247730620000001 ]  - # 11 (Na)    - [  1.330385560000000,  0.138396490000000, -0.116890810000000 ]    - [  0.053095520000000,  1.150489521111111, -0.057763230000000 ]    - [  0.065474680000000,  0.083885790000000,  1.247730620000001 ]  - # 12 (Na)    - [  1.330385560000000, -0.138396490000000, -0.116890810000000 ]    - [ -0.053095520000000,  1.150489521111111,  0.057763230000000 ]    - [  0.065474680000000, -0.083885790000000,  1.247730620000001 ]  - # 13 (Na)    - [  1.330385560000000,  0.138396490000000,  0.116890810000000 ]    - [  0.053095520000000,  1.150489521111111,  0.057763230000000 ]    - [ -0.065474680000000, -0.083885790000000,  1.247730620000001 ]  - # 14 (Na)    - [  1.330385560000000, -0.138396490000000,  0.116890810000000 ]    - [ -0.053095520000000,  1.150489521111111, -0.057763230000000 ]    - [ -0.065474680000000,  0.083885790000000,  1.247730620000001 ]  - # 15 (Na)    - [  1.330385560000000,  0.138396490000000, -0.116890810000000 ]    - [  0.053095520000000,  1.150489521111111, -0.057763230000000 ]    - [  0.065474680000000,  0.083885790000000,  1.247730620000001 ]  - # 16 (Na)    - [  1.330385560000000, -0.138396490000000, -0.116890810000000 ]    - [ -0.053095520000000,  1.150489521111111,  0.057763230000000 ]    - [  0.065474680000000, -0.083885790000000,  1.247730620000001 ]  - # 17 (S)    - [ -1.067573160000000,  0.000000000000000,  0.300028900000000 ]    - [  0.000000000000000, -0.895693478888889,  0.000000000000000 ]    - [  0.132802520000000,  0.000000000000000, -2.669145729999999 ]  - # 18 (S)    - [ -1.067573160000000,  0.000000000000000,  0.300028900000000 ]    - [  0.000000000000000, -0.895693478888889,  0.000000000000000 ]    - [  0.132802520000000,  0.000000000000000, -2.669145729999999 ]  - # 19 (S)    - [ -1.067573160000000,  0.000000000000000, -0.300028900000000 ]    - [  0.000000000000000, -0.895693478888889,  0.000000000000000 ]    - [ -0.132802520000000,  0.000000000000000, -2.669145729999999 ]  - # 20 (S)    - [ -1.067573160000000,  0.000000000000000, -0.300028900000000 ]    - [  0.000000000000000, -0.895693478888889,  0.000000000000000 ]    - [ -0.132802520000000,  0.000000000000000, -2.669145729999999 ]  - # 21 (S)    - [ -1.925152550000000,  0.000000000000000, -0.730961080000000 ]    - [  0.000000000000000, -0.920198868888889,  0.000000000000000 ]    - [ -0.650782020000000,  0.000000000000000, -1.815008229999999 ]  - # 22 (S)    - [ -1.925152550000000,  0.000000000000000, -0.730961080000000 ]    - [  0.000000000000000, -0.920198868888889,  0.000000000000000 ]    - [ -0.650782020000000,  0.000000000000000, -1.815008229999999 ]  - # 23 (S)    - [ -1.925152550000000,  0.000000000000000,  0.730961080000000 ]    - [  0.000000000000000, -0.920198868888889,  0.000000000000000 ]    - [  0.650782020000000,  0.000000000000000, -1.815008229999999 ]  - # 24 (S)    - [ -1.925152550000000,  0.000000000000000,  0.730961080000000 ]    - [  0.000000000000000, -0.920198868888889,  0.000000000000000 ]    - [  0.650782020000000,  0.000000000000000, -1.815008229999999 ]  - # 25 (S)    - [ -1.075311340000000,  0.000000000000000, -0.504820820000000 ]    - [  0.000000000000000, -0.278429918888889,  0.000000000000000 ]    - [ -0.463903960000000,  0.000000000000000, -1.616774550000000 ]  - # 26 (S)    - [ -1.075311340000000,  0.000000000000000, -0.504820820000000 ]    - [  0.000000000000000, -0.278429918888889,  0.000000000000000 ]    - [ -0.463903960000000,  0.000000000000000, -1.616774550000000 ]  - # 27 (S)    - [ -1.075311340000000,  0.000000000000000,  0.504820820000000 ]    - [  0.000000000000000, -0.278429918888889,  0.000000000000000 ]    - [  0.463903960000000,  0.000000000000000, -1.616774550000000 ]  - # 28 (S)    - [ -1.075311340000000,  0.000000000000000,  0.504820820000000 ]    - [  0.000000000000000, -0.278429918888889,  0.000000000000000 ]    - [  0.463903960000000,  0.000000000000000, -1.616774550000000 ]  - # 29 (S)    - [ -0.810527000000000,  0.000000000000000, -0.028239110000000 ]    - [  0.000000000000000, -0.237004138888889,  0.000000000000000 ]    - [  0.653072730000000,  0.000000000000000, -0.599231550000000 ]  - # 30 (S)    - [ -0.810527000000000,  0.000000000000000, -0.028239110000000 ]    - [  0.000000000000000, -0.237004138888889,  0.000000000000000 ]    - [  0.653072730000000,  0.000000000000000, -0.599231550000000 ]  - # 31 (S)    - [ -0.810527000000000,  0.000000000000000,  0.028239110000000 ]    - [  0.000000000000000, -0.237004138888889,  0.000000000000000 ]    - [ -0.653072730000000,  0.000000000000000, -0.599231550000000 ]  - # 32 (S)    - [ -0.810527000000000,  0.000000000000000,  0.028239110000000 ]    - [  0.000000000000000, -0.237004138888889,  0.000000000000000 ]    - [ -0.653072730000000,  0.000000000000000, -0.599231550000000 ]  - # 33 (S)    - [ -0.711220980000000,  0.000000000000000,  0.408897530000000 ]    - [  0.000000000000000, -0.228867948888889,  0.000000000000000 ]    - [ -0.136018460000000,  0.000000000000000, -0.178336360000000 ]  - # 34 (S)    - [ -0.711220980000000,  0.000000000000000,  0.408897530000000 ]    - [  0.000000000000000, -0.228867948888889,  0.000000000000000 ]    - [ -0.136018460000000,  0.000000000000000, -0.178336360000000 ]  - # 35 (S)    - [ -0.711220980000000,  0.000000000000000, -0.408897530000000 ]    - [  0.000000000000000, -0.228867948888889,  0.000000000000000 ]    - [  0.136018460000000,  0.000000000000000, -0.178336360000000 ]  - # 36 (S)    - [ -0.711220980000000,  0.000000000000000, -0.408897530000000 ]    - [  0.000000000000000, -0.228867948888889,  0.000000000000000 ]    - [  0.136018460000000,  0.000000000000000, -0.178336360000000 ]  dielectric_constant:    - [  4.357916520000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.151670330000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  4.998375730000000 ]  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:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 49, 50, 51, 52 ]  - atom:    2    pair_distance: 7.36364885    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 53, 54, 55, 56 ]  - atom:    3    pair_distance: 8.20409750    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 57, 58, 59, 60 ]  - atom:    4    pair_distance: 11.02408909    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 61, 62, 63, 64 ]  - atom:    5    pair_distance: 8.13285697    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: [ 65, 66, 67, 68, 69, 70 ]  - atom:    7    pair_distance: 5.01905509    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: [ 71, 72, 73, 74, 75, 76 ]  - atom:    9    pair_distance: 6.37656810    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: [ 77, 78, 79, 80, 81, 82 ]  - atom:   11    pair_distance: 6.37656810    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: [ 83, 84, 85, 86, 87, 88 ]  - atom:   13    pair_distance: 6.69753589    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 89, 90, 91, 92 ]  - atom:   14    pair_distance: 9.95390935    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 93, 94, 95, 96 ]  - atom:   15    pair_distance: 8.43870572    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 97, 98, 99, 100 ]  - atom:   16    pair_distance: 11.19978029    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 101, 102, 103, 104 ]  - atom:   17    pair_distance: 5.85041105    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 105, 106, 107, 108 ]  - atom:   18    pair_distance: 9.40481971    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 109, 110, 111, 112 ]  - atom:   19    pair_distance: 2.84928165    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 113, 114, 115, 116 ]  - atom:   20    pair_distance: 7.89567795    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 117, 118, 119, 120 ]  - atom:   21    pair_distance: 4.13974175    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: [ 121, 122, 123, 124, 125, 126 ]  - atom:   23    pair_distance: 8.34272932    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: [ 127, 128, 129, 130, 131, 132 ]  - atom:   25    pair_distance: 6.06761167    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: [ 133, 134, 135, 136, 137, 138 ]  - atom:   27    pair_distance: 8.83256608    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: [ 139, 140, 141, 142, 143, 144 ]  - atom:   29    pair_distance: 6.98331225    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 145, 146, 147, 148 ]  - atom:   30    pair_distance: 10.14839762    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 149, 150, 151, 152 ]  - atom:   31    pair_distance: 5.82435447    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 153, 154, 155, 156 ]  - atom:   32    pair_distance: 9.38863299    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 157, 158, 159, 160 ]  - atom:   33    pair_distance: 3.86562245    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: [ 161, 162, 163, 164, 165, 166 ]  - atom:   34    pair_distance: 6.52033590    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: [ 167, 168, 169, 170, 171, 172 ]  - atom:   35    pair_distance: 5.19406980    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: [ 173, 174, 175, 176, 177, 178 ]  - atom:   36    pair_distance: 7.38580425    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: [ 179, 180, 181, 182, 183, 184 ]  - atom:   37    pair_distance: 7.30554997    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: [ 185, 186, 187, 188, 189, 190 ]  - atom:   38    pair_distance: 5.16908883    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: [ 191, 192, 193, 194, 195, 196 ]  - atom:   39    pair_distance: 8.22742386    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: [ 197, 198, 199, 200, 201, 202 ]  - atom:   40    pair_distance: 6.40616284    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: [ 203, 204, 205, 206, 207, 208 ]  - atom:   41    pair_distance: 3.31803385    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: [ 209, 210, 211, 212, 213, 214 ]  - atom:   42    pair_distance: 6.13685015    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: [ 215, 216, 217, 218, 219, 220 ]  - atom:   43    pair_distance: 8.14132915    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: [ 221, 222, 223, 224, 225, 226 ]  - atom:   44    pair_distance: 9.64016708    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: [ 227, 228, 229, 230, 231, 232 ]  - atom:   45    pair_distance: 9.43030966    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: [ 233, 234, 235, 236, 237, 238 ]  - atom:   46    pair_distance: 10.79363162    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: [ 239, 240, 241, 242, 243, 244 ]  - atom:   47    pair_distance: 5.99524541    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: [ 245, 246, 247, 248, 249, 250 ]  - atom:   48    pair_distance: 7.96961171    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: [ 251, 252, 253, 254, 255, 256 ]  - 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atom:  103    pair_distance: 8.85185561    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: [ 30847, 30848, 30849, 30850, 30851, 30852 ]  - atom:  105    pair_distance: 6.16145185    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: [ 30853, 30854, 30855, 30856, 30857, 30858 ]  - atom:  107    pair_distance: 8.70578091    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: [ 30859, 30860, 30861, 30862, 30863, 30864 ]  - atom:  109    pair_distance: 5.61856312    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30865, 30866, 30867, 30868 ]  - atom:  110    pair_distance: 9.26237420    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30869, 30870, 30871, 30872 ]  - atom:  111    pair_distance: 6.06452809    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30873, 30874, 30875, 30876 ]  - atom:  112    pair_distance: 9.53948769    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30877, 30878, 30879, 30880 ]  - atom:  113    pair_distance: 6.44648955    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30881, 30882, 30883, 30884 ]  - atom:  114    pair_distance: 9.78675390    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30885, 30886, 30887, 30888 ]  - atom:  115    pair_distance: 2.08402519    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30889, 30890, 30891, 30892 ]  - atom:  116    pair_distance: 7.65287432    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30893, 30894, 30895, 30896 ]  - atom:  117    pair_distance: 4.03100150    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: [ 30897, 30898, 30899, 30900, 30901, 30902 ]  - atom:  119    pair_distance: 8.40309206    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: [ 30903, 30904, 30905, 30906, 30907, 30908 ]  - atom:  121    pair_distance: 6.44288687    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: [ 30909, 30910, 30911, 30912, 30913, 30914 ]  - atom:  123    pair_distance: 8.46191116    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: [ 30915, 30916, 30917, 30918, 30919, 30920 ]  - atom:  125    pair_distance: 6.18725513    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30921, 30922, 30923, 30924 ]  - atom:  126    pair_distance: 9.61797538    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30925, 30926, 30927, 30928 ]  - atom:  127    pair_distance: 7.15725916    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30929, 30930, 30931, 30932 ]  - atom:  128    pair_distance: 10.26886961    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30933, 30934, 30935, 30936 ]  - atom:  129    pair_distance: 0.00000000    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30937, 30938, 30939, 30940 ]  - atom:  130    pair_distance: 7.36364885    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30941, 30942, 30943, 30944 ]  - atom:  131    pair_distance: 8.20409750    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30945, 30946, 30947, 30948 ]  - atom:  132    pair_distance: 11.02408909    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30949, 30950, 30951, 30952 ]  - atom:  133    pair_distance: 6.70128914    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: [ 30953, 30954, 30955, 30956, 30957, 30958 ]  - atom:  135    pair_distance: 4.54284517    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: [ 30959, 30960, 30961, 30962, 30963, 30964 ]  - atom:  137    pair_distance: 7.97664695    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: [ 30965, 30966, 30967, 30968, 30969, 30970 ]  - atom:  139    pair_distance: 7.97664695    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: [ 30971, 30972, 30973, 30974, 30975, 30976 ]  - atom:  141    pair_distance: 6.38870292    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30977, 30978, 30979, 30980 ]  - atom:  142    pair_distance: 9.74878707    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30981, 30982, 30983, 30984 ]  - atom:  143    pair_distance: 9.15712329    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30985, 30986, 30987, 30988 ]  - atom:  144    pair_distance: 11.75058429    displacements:    - [  0.0064499460944394,  0.0076418711961683,  0.0000000000000000 ]    - [ -0.0064499460944394, -0.0076418711961683,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 30989, 30990, 30991, 30992 ]displacement_pair_info:  number_of_singles: 48  number_of_pairs: 30944  duplicated_supercell_ids: # 0 means perfect supercell  - [ 4707, 1123 ]  - [ 5571, 1124 ]  - [ 4708, 1987 ]  - [ 5572, 1988 ]  - [ 6435, 2811 ]  - [ 6923, 2812 ]  - [ 6436, 3299 ]  - [ 6924, 3300 ]  - [ 7409, 161 ]  - [ 8273, 162 ]  - [ 9137, 163 ]  - [ 10001, 164 ]  - [ 10865, 165 ]  - [ 11729, 166 ]  - [ 7410, 649 ]  - [ 8274, 650 ]  - [ 9138, 651 ]  - [ 10002, 652 ]  - [ 10866, 653 ]  - [ 11730, 654 ]  - [ 7411, 1217 ]  - [ 8275, 1218 ]  - [ 9139, 1219 ]  - [ 10003, 1220 ]  - [ 10867, 1221 ]  - [ 11731, 1222 ]  - [ 7412, 2081 ]  - [ 8276, 2082 ]  - [ 9140, 2083 ]  - [ 10004, 2084 ]  - [ 10868, 2085 ]  - [ 11732, 2086 ]  - [ 7413, 2865 ]  - [ 8277, 2866 ]  - [ 9141, 2867 ]  - [ 10005, 2868 ]  - [ 10869, 2869 ]  - [ 11733, 2870 ]  - [ 7414, 3353 ]  - [ 8278, 3354 ]  - [ 9142, 3355 ]  - [ 10006, 3356 ]  - [ 10870, 3357 ]  - [ 11734, 3358 ]  - [ 13571, 1411 ]  - [ 14435, 1412 ]  - [ 13572, 2275 ]  - [ 14436, 2276 ]  - [ 15299, 2963 ]  - [ 15787, 2964 ]  - [ 15300, 3451 ]  - [ 15788, 3452 ]  - [ 17251, 1507 ]  - [ 18115, 1508 ]  - [ 17252, 2371 ]  - [ 18116, 2372 ]  - [ 18979, 3019 ]  - [ 19467, 3020 ]  - [ 18980, 3507 ]  - [ 19468, 3508 ]  - [ 20931, 1603 ]  - [ 21795, 1604 ]  - [ 20932, 2467 ]  - [ 21796, 2468 ]  - [ 22659, 3075 ]  - [ 23147, 3076 ]  - [ 22660, 3563 ]  - [ 23148, 3564 ]  - [ 24611, 1699 ]  - [ 25475, 1700 ]  - [ 24612, 2563 ]  - [ 25476, 2564 ]  - [ 26339, 3131 ]  - [ 26827, 3132 ]  - [ 26340, 3619 ]  - [ 26828, 3620 ]  - [ 28291, 1795 ]  - [ 29155, 1796 ]  - [ 28292, 2659 ]  - [ 29156, 2660 ]  - [ 30019, 3187 ]  - [ 30507, 3188 ]  - [ 30020, 3675 ]  - [ 30508, 3676 ]  - [ 7505, 3841 ]  - [ 8369, 3842 ]  - [ 9233, 3843 ]  - [ 10097, 3844 ]  - [ 10961, 3845 ]  - [ 11825, 3846 ]  - [ 7506, 4329 ]  - [ 8370, 4330 ]  - [ 9234, 4331 ]  - [ 10098, 4332 ]  - [ 10962, 4333 ]  - [ 11826, 4334 ]  - [ 7507, 4897 ]  - [ 8371, 4898 ]  - [ 9235, 4899 ]  - [ 10099, 4900 ]  - [ 10963, 4901 ]  - [ 11827, 4902 ]  - [ 7508, 5761 ]  - [ 8372, 5762 ]  - [ 9236, 5763 ]  - [ 10100, 5764 ]  - [ 10964, 5765 ]  - [ 11828, 5766 ]  - [ 7509, 6545 ]  - [ 8373, 6546 ]  - [ 9237, 6547 ]  - [ 10101, 6548 ]  - [ 10965, 6549 ]  - [ 11829, 6550 ]  - [ 7510, 7033 ]  - [ 8374, 7034 ]  - [ 9238, 7035 ]  - [ 10102, 7036 ]  - [ 10966, 7037 ]  - [ 11830, 7038 ]  - [ 13667, 5091 ]  - [ 14531, 5092 ]  - [ 13668, 5955 ]  - [ 14532, 5956 ]  - [ 15355, 6643 ]  - [ 15843, 6644 ]  - [ 15356, 7131 ]  - [ 15844, 7132 ]  - [ 17347, 5187 ]  - [ 18211, 5188 ]  - [ 17348, 6051 ]  - [ 18212, 6052 ]  - [ 19035, 6699 ]  - [ 19523, 6700 ]  - [ 19036, 7187 ]  - [ 19524, 7188 ]  - [ 21027, 5283 ]  - [ 21891, 5284 ]  - [ 21028, 6147 ]  - [ 21892, 6148 ]  - [ 22715, 6755 ]  - [ 23203, 6756 ]  - [ 22716, 7243 ]  - [ 23204, 7244 ]  - [ 24707, 5379 ]  - [ 25571, 5380 ]  - [ 24708, 6243 ]  - [ 25572, 6244 ]  - [ 26395, 6811 ]  - [ 26883, 6812 ]  - [ 26396, 7299 ]  - [ 26884, 7300 ]  - [ 28387, 5475 ]  - [ 29251, 5476 ]  - [ 28388, 6339 ]  - [ 29252, 6340 ]  - [ 30075, 6867 ]  - [ 30563, 6868 ]  - [ 30076, 7355 ]  - [ 30564, 7356 ]  - [ 12705, 7793 ]  - [ 13193, 7794 ]  - [ 13761, 7795 ]  - [ 14625, 7796 ]  - [ 15409, 7797 ]  - [ 15897, 7798 ]  - [ 12706, 8657 ]  - [ 13194, 8658 ]  - [ 13762, 8659 ]  - [ 14626, 8660 ]  - [ 15410, 8661 ]  - [ 15898, 8662 ]  - [ 12707, 9521 ]  - [ 13195, 9522 ]  - [ 13763, 9523 ]  - [ 14627, 9524 ]  - [ 15411, 9525 ]  - [ 15899, 9526 ]  - [ 12708, 10385 ]  - [ 13196, 10386 ]  - [ 13764, 10387 ]  - [ 14628, 10388 ]  - 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