# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8b28c4ad-7d7e-47b2-9d96-66b25b572bef/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 Si(Cu4S3)2 / Pmn2_1 (31) / materials id 13872](https://mdr.nims.go.jp/datasets/8da61cb7-0348-42b3-96e9-5c43bf1767a8)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Pmn2_1"  number: 31  Hall_symbol: "P 2ac -2"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.886160540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.754406750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.507192160000001 ] # c  points:  - symbol: Si # 1    coordinates: [  0.500000000000000,  0.747711880603807,  0.511702335014266 ]    mass: 28.085500  - symbol: Si # 2    coordinates: [  0.000000000000000,  0.252288119396193,  0.011702335014266 ]    mass: 28.085500  - symbol: S # 3    coordinates: [  0.000000000000000,  0.794641341621924,  0.742489672784466 ]    mass: 32.065000  - symbol: S # 4    coordinates: [  0.500000000000000,  0.205358658378076,  0.242489672784466 ]    mass: 32.065000  - symbol: S # 5    coordinates: [  0.000000000000000,  0.497671623978512,  0.146858310388471 ]    mass: 32.065000  - symbol: S # 6    coordinates: [  0.500000000000000,  0.502328376021488,  0.646858310388471 ]    mass: 32.065000  - symbol: S # 7    coordinates: [  0.000000000000000,  0.001752765045117,  0.147102002652981 ]    mass: 32.065000  - symbol: S # 8    coordinates: [  0.500000000000000,  0.998247234954883,  0.647102002652981 ]    mass: 32.065000  - symbol: S # 9    coordinates: [  0.742724779087761,  0.245651539357055,  0.891747188862617 ]    mass: 32.065000  - symbol: S # 10    coordinates: [  0.757275220912239,  0.754348460642945,  0.391747188862617 ]    mass: 32.065000  - symbol: S # 11    coordinates: [  0.242724779087761,  0.754348460642945,  0.391747188862617 ]    mass: 32.065000  - symbol: S # 12    coordinates: [  0.257275220912239,  0.245651539357055,  0.891747188862617 ]    mass: 32.065000  - symbol: S # 13    coordinates: [  0.500000000000000,  0.725088900103928,  0.997774884946436 ]    mass: 32.065000  - symbol: S # 14    coordinates: [  0.000000000000000,  0.274911099896072,  0.497774884946435 ]    mass: 32.065000  - symbol: Cu # 15    coordinates: [  0.500000000000000,  0.272705726724446,  0.475847593547007 ]    mass: 63.546000  - symbol: Cu # 16    coordinates: [  0.000000000000000,  0.727294273275554,  0.975847593547007 ]    mass: 63.546000  - symbol: Cu # 17    coordinates: [  0.000000000000000,  0.608517731292671,  0.533782630111054 ]    mass: 63.546000  - symbol: Cu # 18    coordinates: [  0.500000000000000,  0.391482268707329,  0.033782630111053 ]    mass: 63.546000  - symbol: Cu # 19    coordinates: [  0.707956837561141,  0.842042805568064,  0.152483350739468 ]    mass: 63.546000  - symbol: Cu # 20    coordinates: [  0.792043162438859,  0.157957194431936,  0.652483350739468 ]    mass: 63.546000  - symbol: Cu # 21    coordinates: [  0.207956837561141,  0.157957194431936,  0.652483350739468 ]    mass: 63.546000  - symbol: Cu # 22    coordinates: [  0.292043162438859,  0.842042805568064,  0.152483350739468 ]    mass: 63.546000  - symbol: Cu # 23    coordinates: [  0.706852962243336,  0.890725915631579,  0.852981305639813 ]    mass: 63.546000  - symbol: Cu # 24    coordinates: [  0.793147037756664,  0.109274084368421,  0.352981305639813 ]    mass: 63.546000  - symbol: Cu # 25    coordinates: [  0.206852962243336,  0.109274084368421,  0.352981305639813 ]    mass: 63.546000  - symbol: Cu # 26    coordinates: [  0.293147037756664,  0.890725915631579,  0.852981305639813 ]    mass: 63.546000  - symbol: Cu # 27    coordinates: [  0.700234390432834,  0.473130471738058,  0.260559425035771 ]    mass: 63.546000  - symbol: Cu # 28    coordinates: [  0.799765609567166,  0.526869528261941,  0.760559425035771 ]    mass: 63.546000  - symbol: Cu # 29    coordinates: [  0.200234390432834,  0.526869528261941,  0.760559425035771 ]    mass: 63.546000  - symbol: Cu # 30    coordinates: [  0.299765609567166,  0.473130471738058,  0.260559425035771 ]    mass: 63.546000  reciprocal_lattice: # without 2pi  - [     0.145218804323723,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.148051492457128,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.105183526657570 ] # c*unit_cell:  lattice:  - [     6.886160540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.754406750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.507192160000001 ] # c  points:  - symbol: Si # 1    coordinates: [  0.500000000000000,  0.747711880603807,  0.511702335014266 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.000000000000000,  0.252288119396193,  0.011702335014266 ]    mass: 28.085500    reduced_to: 2  - symbol: S # 3    coordinates: [  0.000000000000000,  0.794641341621924,  0.742489672784466 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 4    coordinates: [  0.500000000000000,  0.205358658378076,  0.242489672784466 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 5    coordinates: [  0.000000000000000,  0.497671623978512,  0.146858310388471 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 6    coordinates: [  0.500000000000000,  0.502328376021488,  0.646858310388471 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 7    coordinates: [  0.000000000000000,  0.001752765045117,  0.147102002652981 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 8    coordinates: [  0.500000000000000,  0.998247234954883,  0.647102002652981 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 9    coordinates: [  0.742724779087761,  0.245651539357055,  0.891747188862617 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 10    coordinates: [  0.757275220912239,  0.754348460642945,  0.391747188862617 ]    mass: 32.065000    reduced_to: 10  - symbol: S # 11    coordinates: [  0.242724779087761,  0.754348460642945,  0.391747188862617 ]    mass: 32.065000    reduced_to: 11  - symbol: S # 12    coordinates: [  0.257275220912239,  0.245651539357055,  0.891747188862617 ]    mass: 32.065000    reduced_to: 12  - symbol: S # 13    coordinates: [  0.500000000000000,  0.725088900103928,  0.997774884946436 ]    mass: 32.065000    reduced_to: 13  - symbol: S # 14    coordinates: [  0.000000000000000,  0.274911099896072,  0.497774884946435 ]    mass: 32.065000    reduced_to: 14  - symbol: Cu # 15    coordinates: [  0.500000000000000,  0.272705726724446,  0.475847593547007 ]    mass: 63.546000    reduced_to: 15  - symbol: Cu # 16    coordinates: [  0.000000000000000,  0.727294273275554,  0.975847593547007 ]    mass: 63.546000    reduced_to: 16  - symbol: Cu # 17    coordinates: [  0.000000000000000,  0.608517731292671,  0.533782630111054 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 18    coordinates: [  0.500000000000000,  0.391482268707329,  0.033782630111053 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 19    coordinates: [  0.707956837561141,  0.842042805568064,  0.152483350739468 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 20    coordinates: [  0.792043162438859,  0.157957194431936,  0.652483350739468 ]    mass: 63.546000    reduced_to: 20  - symbol: Cu # 21    coordinates: [  0.207956837561141,  0.157957194431936,  0.652483350739468 ]    mass: 63.546000    reduced_to: 21  - symbol: Cu # 22    coordinates: [  0.292043162438859,  0.842042805568064,  0.152483350739468 ]    mass: 63.546000    reduced_to: 22  - symbol: Cu # 23    coordinates: [  0.706852962243336,  0.890725915631579,  0.852981305639813 ]    mass: 63.546000    reduced_to: 23  - symbol: Cu # 24    coordinates: [  0.793147037756664,  0.109274084368421,  0.352981305639813 ]    mass: 63.546000    reduced_to: 24  - symbol: Cu # 25    coordinates: [  0.206852962243336,  0.109274084368421,  0.352981305639813 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 26    coordinates: [  0.293147037756664,  0.890725915631579,  0.852981305639813 ]    mass: 63.546000    reduced_to: 26  - symbol: Cu # 27    coordinates: [  0.700234390432834,  0.473130471738058,  0.260559425035771 ]    mass: 63.546000    reduced_to: 27  - symbol: Cu # 28    coordinates: [  0.799765609567166,  0.526869528261941,  0.760559425035771 ]    mass: 63.546000    reduced_to: 28  - symbol: Cu # 29    coordinates: [  0.200234390432834,  0.526869528261941,  0.760559425035771 ]    mass: 63.546000    reduced_to: 29  - symbol: Cu # 30    coordinates: [  0.299765609567166,  0.473130471738058,  0.260559425035771 ]    mass: 63.546000    reduced_to: 30supercell:  lattice:  - [    13.772321079999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.508813500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.507192160000001 ] # c  points:  - symbol: Si # 1    coordinates: [  0.250000000000000,  0.373855940301903,  0.511702335014266 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.750000000000000,  0.373855940301903,  0.511702335014266 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 3    coordinates: [  0.250000000000000,  0.873855940301903,  0.511702335014266 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 4    coordinates: [  0.750000000000000,  0.873855940301903,  0.511702335014266 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 5    coordinates: [  0.000000000000000,  0.126144059698097,  0.011702335014266 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 6    coordinates: [  0.500000000000000,  0.126144059698097,  0.011702335014266 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 7    coordinates: [  0.000000000000000,  0.626144059698097,  0.011702335014266 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 8    coordinates: [  0.500000000000000,  0.626144059698097,  0.011702335014266 ]    mass: 28.085500    reduced_to: 5  - symbol: S # 9    coordinates: [  0.000000000000000,  0.397320670810962,  0.742489672784466 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 10    coordinates: [  0.500000000000000,  0.397320670810962,  0.742489672784466 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 11    coordinates: [  0.000000000000000,  0.897320670810962,  0.742489672784466 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 12    coordinates: [  0.500000000000000,  0.897320670810962,  0.742489672784466 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 13    coordinates: [  0.250000000000000,  0.102679329189038,  0.242489672784466 ]    mass: 32.065000    reduced_to: 13  - symbol: S # 14    coordinates: [  0.750000000000000,  0.102679329189038,  0.242489672784466 ]    mass: 32.065000    reduced_to: 13  - symbol: S # 15    coordinates: [  0.250000000000000,  0.602679329189038,  0.242489672784466 ]    mass: 32.065000    reduced_to: 13  - symbol: S # 16    coordinates: [  0.750000000000000,  0.602679329189038,  0.242489672784466 ]    mass: 32.065000    reduced_to: 13  - symbol: S # 17    coordinates: [  0.000000000000000,  0.248835811989256,  0.146858310388471 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 18    coordinates: [  0.500000000000000,  0.248835811989256,  0.146858310388471 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 19    coordinates: [  0.000000000000000,  0.748835811989256,  0.146858310388471 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 20    coordinates: [  0.500000000000000,  0.748835811989256,  0.146858310388471 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 21    coordinates: [  0.250000000000000,  0.251164188010744,  0.646858310388471 ]    mass: 32.065000    reduced_to: 21  - symbol: S # 22    coordinates: [  0.750000000000000,  0.251164188010744,  0.646858310388471 ]    mass: 32.065000    reduced_to: 21  - symbol: S # 23    coordinates: [  0.250000000000000,  0.751164188010744,  0.646858310388471 ]    mass: 32.065000    reduced_to: 21  - symbol: S # 24    coordinates: [  0.750000000000000,  0.751164188010744,  0.646858310388471 ]    mass: 32.065000    reduced_to: 21  - symbol: S # 25    coordinates: [  0.000000000000000,  0.000876382522559,  0.147102002652981 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 26    coordinates: [  0.500000000000000,  0.000876382522559,  0.147102002652981 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 27    coordinates: [  0.000000000000000,  0.500876382522559,  0.147102002652981 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 28    coordinates: [  0.500000000000000,  0.500876382522559,  0.147102002652981 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 29    coordinates: [  0.250000000000000,  0.499123617477441,  0.647102002652981 ]    mass: 32.065000    reduced_to: 29  - symbol: S # 30    coordinates: [  0.750000000000000,  0.499123617477441,  0.647102002652981 ]    mass: 32.065000    reduced_to: 29  - symbol: S # 31    coordinates: [  0.250000000000000,  0.999123617477441,  0.647102002652981 ]    mass: 32.065000    reduced_to: 29  - symbol: S # 32    coordinates: [  0.750000000000000,  0.999123617477441,  0.647102002652981 ]    mass: 32.065000    reduced_to: 29  - symbol: S # 33    coordinates: [  0.371362389543881,  0.122825769678527,  0.891747188862617 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 34    coordinates: [  0.871362389543880,  0.122825769678527,  0.891747188862617 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 35    coordinates: [  0.371362389543881,  0.622825769678528,  0.891747188862617 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 36    coordinates: [  0.871362389543880,  0.622825769678528,  0.891747188862617 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 37    coordinates: [  0.378637610456119,  0.377174230321473,  0.391747188862617 ]    mass: 32.065000    reduced_to: 37  - symbol: S # 38    coordinates: [  0.878637610456120,  0.377174230321473,  0.391747188862617 ]    mass: 32.065000    reduced_to: 37  - symbol: S # 39    coordinates: [  0.378637610456119,  0.877174230321472,  0.391747188862617 ]    mass: 32.065000    reduced_to: 37  - symbol: S # 40    coordinates: [  0.878637610456120,  0.877174230321472,  0.391747188862617 ]    mass: 32.065000    reduced_to: 37  - symbol: S # 41    coordinates: [  0.121362389543880,  0.377174230321473,  0.391747188862617 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 42    coordinates: [  0.621362389543880,  0.377174230321473,  0.391747188862617 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 43    coordinates: [  0.121362389543880,  0.877174230321472,  0.391747188862617 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 44    coordinates: [  0.621362389543880,  0.877174230321472,  0.391747188862617 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 45    coordinates: [  0.128637610456119,  0.122825769678527,  0.891747188862617 ]    mass: 32.065000    reduced_to: 45  - symbol: S # 46    coordinates: [  0.628637610456120,  0.122825769678527,  0.891747188862617 ]    mass: 32.065000    reduced_to: 45  - symbol: S # 47    coordinates: [  0.128637610456119,  0.622825769678528,  0.891747188862617 ]    mass: 32.065000    reduced_to: 45  - symbol: S # 48    coordinates: [  0.628637610456120,  0.622825769678528,  0.891747188862617 ]    mass: 32.065000    reduced_to: 45  - symbol: S # 49    coordinates: [  0.250000000000000,  0.362544450051964,  0.997774884946436 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 50    coordinates: [  0.750000000000000,  0.362544450051964,  0.997774884946436 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 51    coordinates: [  0.250000000000000,  0.862544450051964,  0.997774884946436 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 52    coordinates: [  0.750000000000000,  0.862544450051964,  0.997774884946436 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 53    coordinates: [  0.000000000000000,  0.137455549948036,  0.497774884946435 ]    mass: 32.065000    reduced_to: 53  - symbol: S # 54    coordinates: [  0.500000000000000,  0.137455549948036,  0.497774884946435 ]    mass: 32.065000    reduced_to: 53  - symbol: S # 55    coordinates: [  0.000000000000000,  0.637455549948036,  0.497774884946435 ]    mass: 32.065000    reduced_to: 53  - symbol: S # 56    coordinates: [  0.500000000000000,  0.637455549948036,  0.497774884946435 ]    mass: 32.065000    reduced_to: 53  - symbol: Cu # 57    coordinates: [  0.250000000000000,  0.136352863362223,  0.475847593547007 ]    mass: 63.546000    reduced_to: 57  - symbol: Cu # 58    coordinates: [  0.750000000000000,  0.136352863362223,  0.475847593547007 ]    mass: 63.546000    reduced_to: 57  - symbol: Cu # 59    coordinates: [  0.250000000000000,  0.636352863362223,  0.475847593547007 ]    mass: 63.546000    reduced_to: 57  - symbol: Cu # 60    coordinates: [  0.750000000000000,  0.636352863362223,  0.475847593547007 ]    mass: 63.546000    reduced_to: 57  - symbol: Cu # 61    coordinates: [  0.000000000000000,  0.363647136637777,  0.975847593547007 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 62    coordinates: [  0.500000000000000,  0.363647136637777,  0.975847593547007 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 63    coordinates: [  0.000000000000000,  0.863647136637777,  0.975847593547007 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 64    coordinates: [  0.500000000000000,  0.863647136637777,  0.975847593547007 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 65    coordinates: [  0.000000000000000,  0.304258865646335,  0.533782630111054 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 66    coordinates: [  0.500000000000000,  0.304258865646335,  0.533782630111054 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 67    coordinates: [  0.000000000000000,  0.804258865646335,  0.533782630111054 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 68    coordinates: [  0.500000000000000,  0.804258865646335,  0.533782630111054 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 69    coordinates: [  0.250000000000000,  0.195741134353664,  0.033782630111053 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 70    coordinates: [  0.750000000000000,  0.195741134353664,  0.033782630111053 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 71    coordinates: [  0.250000000000000,  0.695741134353664,  0.033782630111053 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 72    coordinates: [  0.750000000000000,  0.695741134353664,  0.033782630111053 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 73    coordinates: [  0.353978418780571,  0.421021402784032,  0.152483350739468 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 74    coordinates: [  0.853978418780571,  0.421021402784032,  0.152483350739468 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 75    coordinates: [  0.353978418780571,  0.921021402784032,  0.152483350739468 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 76    coordinates: [  0.853978418780571,  0.921021402784032,  0.152483350739468 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 77    coordinates: [  0.396021581219429,  0.078978597215968,  0.652483350739468 ]    mass: 63.546000    reduced_to: 77  - symbol: Cu # 78    coordinates: [  0.896021581219429,  0.078978597215968,  0.652483350739468 ]    mass: 63.546000    reduced_to: 77  - symbol: Cu # 79    coordinates: [  0.396021581219429,  0.578978597215968,  0.652483350739468 ]    mass: 63.546000    reduced_to: 77  - symbol: Cu # 80    coordinates: [  0.896021581219429,  0.578978597215968,  0.652483350739468 ]    mass: 63.546000    reduced_to: 77  - symbol: Cu # 81    coordinates: [  0.103978418780571,  0.078978597215968,  0.652483350739468 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 82    coordinates: [  0.603978418780570,  0.078978597215968,  0.652483350739468 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 83    coordinates: [  0.103978418780571,  0.578978597215968,  0.652483350739468 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 84    coordinates: [  0.603978418780570,  0.578978597215968,  0.652483350739468 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 85    coordinates: [  0.146021581219430,  0.421021402784032,  0.152483350739468 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 86    coordinates: [  0.646021581219430,  0.421021402784032,  0.152483350739468 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 87    coordinates: [  0.146021581219430,  0.921021402784032,  0.152483350739468 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 88    coordinates: [  0.646021581219430,  0.921021402784032,  0.152483350739468 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 89    coordinates: [  0.353426481121668,  0.445362957815789,  0.852981305639813 ]    mass: 63.546000    reduced_to: 89  - symbol: Cu # 90    coordinates: [  0.853426481121668,  0.445362957815789,  0.852981305639813 ]    mass: 63.546000    reduced_to: 89  - symbol: Cu # 91    coordinates: [  0.353426481121668,  0.945362957815789,  0.852981305639813 ]    mass: 63.546000    reduced_to: 89  - symbol: Cu # 92    coordinates: [  0.853426481121668,  0.945362957815789,  0.852981305639813 ]    mass: 63.546000    reduced_to: 89  - symbol: Cu # 93    coordinates: [  0.396573518878332,  0.054637042184210,  0.352981305639813 ]    mass: 63.546000    reduced_to: 93  - symbol: Cu # 94    coordinates: [  0.896573518878332,  0.054637042184210,  0.352981305639813 ]    mass: 63.546000    reduced_to: 93  - symbol: Cu # 95    coordinates: [  0.396573518878332,  0.554637042184211,  0.352981305639813 ]    mass: 63.546000    reduced_to: 93  - symbol: Cu # 96    coordinates: [  0.896573518878332,  0.554637042184211,  0.352981305639813 ]    mass: 63.546000    reduced_to: 93  - symbol: Cu # 97    coordinates: [  0.103426481121668,  0.054637042184210,  0.352981305639813 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 98    coordinates: [  0.603426481121668,  0.054637042184210,  0.352981305639813 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 99    coordinates: [  0.103426481121668,  0.554637042184211,  0.352981305639813 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 100    coordinates: [  0.603426481121668,  0.554637042184211,  0.352981305639813 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 101    coordinates: [  0.146573518878332,  0.445362957815789,  0.852981305639813 ]    mass: 63.546000    reduced_to: 101  - symbol: Cu # 102    coordinates: [  0.646573518878332,  0.445362957815789,  0.852981305639813 ]    mass: 63.546000    reduced_to: 101  - symbol: Cu # 103    coordinates: [  0.146573518878332,  0.945362957815789,  0.852981305639813 ]    mass: 63.546000    reduced_to: 101  - symbol: Cu # 104    coordinates: [  0.646573518878332,  0.945362957815789,  0.852981305639813 ]    mass: 63.546000    reduced_to: 101  - symbol: Cu # 105    coordinates: [  0.350117195216417,  0.236565235869029,  0.260559425035771 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 106    coordinates: [  0.850117195216417,  0.236565235869029,  0.260559425035771 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 107    coordinates: [  0.350117195216417,  0.736565235869029,  0.260559425035771 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 108    coordinates: [  0.850117195216417,  0.736565235869029,  0.260559425035771 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 109    coordinates: [  0.399882804783583,  0.263434764130971,  0.760559425035771 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 110    coordinates: [  0.899882804783583,  0.263434764130971,  0.760559425035771 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 111    coordinates: [  0.399882804783583,  0.763434764130970,  0.760559425035771 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 112    coordinates: [  0.899882804783583,  0.763434764130970,  0.760559425035771 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 113    coordinates: [  0.100117195216417,  0.263434764130971,  0.760559425035771 ]    mass: 63.546000    reduced_to: 113  - symbol: Cu # 114    coordinates: [  0.600117195216417,  0.263434764130971,  0.760559425035771 ]    mass: 63.546000    reduced_to: 113  - symbol: Cu # 115    coordinates: [  0.100117195216417,  0.763434764130970,  0.760559425035771 ]    mass: 63.546000    reduced_to: 113  - symbol: Cu # 116    coordinates: [  0.600117195216417,  0.763434764130970,  0.760559425035771 ]    mass: 63.546000    reduced_to: 113  - symbol: Cu # 117    coordinates: [  0.149882804783583,  0.236565235869029,  0.260559425035771 ]    mass: 63.546000    reduced_to: 117  - symbol: Cu # 118    coordinates: [  0.649882804783583,  0.236565235869029,  0.260559425035771 ]    mass: 63.546000    reduced_to: 117  - symbol: Cu # 119    coordinates: [  0.149882804783583,  0.736565235869029,  0.260559425035771 ]    mass: 63.546000    reduced_to: 117  - symbol: Cu # 120    coordinates: [  0.649882804783583,  0.736565235869029,  0.260559425035771 ]    mass: 63.546000    reduced_to: 117nac:  born_effective_charge:  - # 1 (Si)    - [  2.620584410000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.028355740000000,  0.256595240000000 ]    - [  0.000000000000000,  0.326338050000000,  2.943470090000000 ]  - # 2 (Si)    - [  2.620584410000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.028355740000000, -0.256595240000000 ]    - [  0.000000000000000, -0.326338050000000,  2.943470090000000 ]  - # 3 (S)    - [ -1.389943670000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.492045890000000,  0.000078500000000 ]    - [  0.000000000000000,  0.022917280000000, -1.101236640000000 ]  - # 4 (S)    - [ -1.389943670000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.492045890000000, -0.000078500000000 ]    - [  0.000000000000000, -0.022917280000000, -1.101236640000000 ]  - # 5 (S)    - [ -1.655261960000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.247339760000000, -0.612581730000000 ]    - [  0.000000000000000, -0.585476680000000, -1.595392050000000 ]  - # 6 (S)    - [ -1.655261960000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.247339760000000,  0.612581730000000 ]    - [  0.000000000000000,  0.585476680000000, -1.595392050000000 ]  - # 7 (S)    - [ -1.482200830000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.348243760000000,  0.270364110000000 ]    - [  0.000000000000000,  0.128250830000000, -2.272884430000000 ]  - # 8 (S)    - [ -1.482200830000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.348243760000000, -0.270364110000000 ]    - [  0.000000000000000, -0.128250830000000, -2.272884430000000 ]  - # 9 (S)    - [ -2.058448060000000,  0.006021070000000, -0.545105480000000 ]    - [ -0.025666080000000, -1.553555200000000, -0.080229730000000 ]    - [ -0.583160930000000, -0.113075430000000, -1.841529050000000 ]  - # 10 (S)    - [ -2.058448060000000,  0.006021070000000,  0.545105480000000 ]    - [ -0.025666080000000, -1.553555200000000,  0.080229730000000 ]    - [  0.583160930000000,  0.113075430000000, -1.841529050000000 ]  - # 11 (S)    - [ -2.058448060000000, -0.006021070000000, -0.545105480000000 ]    - [  0.025666080000000, -1.553555200000000,  0.080229730000000 ]    - [ -0.583160930000000,  0.113075430000000, -1.841529050000000 ]  - # 12 (S)    - [ -2.058448060000000, -0.006021070000000,  0.545105480000000 ]    - [  0.025666080000000, -1.553555200000000, -0.080229730000000 ]    - [  0.583160930000000, -0.113075430000000, -1.841529050000000 ]  - # 13 (S)    - [ -1.728989230000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.574933060000000,  0.315439590000000 ]    - [  0.000000000000000,  0.210733800000000, -1.745197870000000 ]  - # 14 (S)    - [ -1.728989230000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.574933060000000, -0.315439590000000 ]    - [  0.000000000000000, -0.210733800000000, -1.745197870000000 ]  - # 15 (Cu)    - [  0.735845450000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  0.832069470000000, -0.332814150000000 ]    - [  0.000000000000000, -0.317430270000000,  0.995556120000000 ]  - # 16 (Cu)    - [  0.735845450000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  0.832069470000000,  0.332814150000000 ]    - [  0.000000000000000,  0.317430270000000,  0.995556120000000 ]  - # 17 (Cu)    - [  0.847038250000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.112185220000000,  0.019293860000000 ]    - [  0.000000000000000,  0.050349940000000,  0.794324240000000 ]  - # 18 (Cu)    - [  0.847038250000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.112185220000000, -0.019293860000000 ]    - [  0.000000000000000, -0.050349940000000,  0.794324240000000 ]  - # 19 (Cu)    - [  0.901031050000000,  0.183842260000000,  0.061832830000000 ]    - [ -0.020507730000000,  0.975370230000000, -0.090861380000000 ]    - [  0.030653510000000,  0.068429390000000,  0.975493720000000 ]  - # 20 (Cu)    - [  0.901031050000000,  0.183842260000000, -0.061832830000000 ]    - [ -0.020507730000000,  0.975370230000000,  0.090861380000000 ]    - [ -0.030653510000000, -0.068429390000000,  0.975493720000000 ]  - # 21 (Cu)    - [  0.901031050000000, -0.183842260000000,  0.061832830000000 ]    - [  0.020507730000000,  0.975370230000000,  0.090861380000000 ]    - [  0.030653510000000, -0.068429390000000,  0.975493720000000 ]  - # 22 (Cu)    - [  0.901031050000000, -0.183842260000000, -0.061832830000000 ]    - [  0.020507730000000,  0.975370230000000, -0.090861380000000 ]    - [ -0.030653510000000,  0.068429390000000,  0.975493720000000 ]  - # 23 (Cu)    - [  1.084216300000000,  0.104967940000000, -0.043888460000000 ]    - [ -0.000188810000000,  1.074062270000000, -0.108513890000000 ]    - [  0.001902470000000, -0.137748360000000,  1.064743350000000 ]  - # 24 (Cu)    - [  1.084216300000000,  0.104967940000000,  0.043888460000000 ]    - [ -0.000188810000000,  1.074062270000000,  0.108513890000000 ]    - [ -0.001902470000000,  0.137748360000000,  1.064743350000000 ]  - # 25 (Cu)    - [  1.084216300000000, -0.104967940000000, -0.043888460000000 ]    - [  0.000188810000000,  1.074062270000000,  0.108513890000000 ]    - [  0.001902470000000,  0.137748360000000,  1.064743350000000 ]  - # 26 (Cu)    - [  1.084216300000000, -0.104967940000000,  0.043888460000000 ]    - [  0.000188810000000,  1.074062270000000, -0.108513890000000 ]    - [ -0.001902470000000, -0.137748360000000,  1.064743350000000 ]  - # 27 (Cu)    - [  1.099664500000000,  0.198032750000000, -0.061377050000000 ]    - [  0.056707930000000,  0.849098720000000,  0.105191700000000 ]    - [ -0.111362990000000, -0.032387470000000,  0.791972250000000 ]  - # 28 (Cu)    - [  1.099664500000000,  0.198032750000000,  0.061377050000000 ]    - [  0.056707930000000,  0.849098720000000, -0.105191700000000 ]    - [  0.111362990000000,  0.032387470000000,  0.791972250000000 ]  - # 29 (Cu)    - [  1.099664500000000, -0.198032750000000, -0.061377050000000 ]    - [ -0.056707930000000,  0.849098720000000, -0.105191700000000 ]    - [ -0.111362990000000,  0.032387470000000,  0.791972250000000 ]  - # 30 (Cu)    - [  1.099664500000000, -0.198032750000000,  0.061377050000000 ]    - [ -0.056707930000000,  0.849098720000000,  0.105191700000000 ]    - [  0.111362990000000, -0.032387470000000,  0.791972250000000 ]  dielectric_constant:    - [ 12.480600680000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, 12.162708750000002,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, 12.132959430000000 ]  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 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 67, 68, 69, 70, 71, 72 ]  - atom:    2    pair_distance: 6.88616054    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: [ 73, 74, 75, 76, 77, 78 ]  - atom:    3    pair_distance: 6.75440675    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: [ 79, 80, 81, 82, 83, 84 ]  - atom:    4    pair_distance: 9.64578755    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: [ 85, 86, 87, 88, 89, 90 ]  - atom:    5    pair_distance: 6.75641608    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: [ 91, 92, 93, 94, 95, 96 ]  - atom:    6    pair_distance: 6.75641608    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: [ 97, 98, 99, 100, 101, 102 ]  - atom:    7    pair_distance: 6.78724633    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: [ 103, 104, 105, 106, 107, 108 ]  - atom:    8    pair_distance: 6.78724633    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: [ 109, 110, 111, 112, 113, 114 ]  - atom:    9    pair_distance: 4.09506129    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: [ 115, 116, 117, 118, 119, 120 ]  - 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atom:   95    pair_distance: 4.43211912    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: [ 38135, 38136, 38137, 38138, 38139, 38140 ]  - atom:   96    pair_distance: 7.63224729    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: [ 38141, 38142, 38143, 38144, 38145, 38146 ]  - atom:   97    pair_distance: 4.28428082    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: [ 38147, 38148, 38149, 38150, 38151, 38152 ]  - atom:   98    pair_distance: 4.35692058    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: [ 38153, 38154, 38155, 38156, 38157, 38158 ]  - atom:   99    pair_distance: 5.54773402    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: [ 38159, 38160, 38161, 38162, 38163, 38164 ]  - atom:  100    pair_distance: 5.60402067    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: [ 38165, 38166, 38167, 38168, 38169, 38170 ]  - atom:  101    pair_distance: 5.55240365    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: [ 38171, 38172, 38173, 38174, 38175, 38176 ]  - atom:  102    pair_distance: 6.29609994    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: [ 38177, 38178, 38179, 38180, 38181, 38182 ]  - atom:  103    pair_distance: 6.19258503    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: [ 38183, 38184, 38185, 38186, 38187, 38188 ]  - atom:  104    pair_distance: 6.86729914    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: [ 38189, 38190, 38191, 38192, 38193, 38194 ]  - atom:  105    pair_distance: 0.00000000    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: [ 38195, 38196, 38197, 38198, 38199, 38200 ]  - atom:  106    pair_distance: 6.88616054    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: [ 38201, 38202, 38203, 38204, 38205, 38206 ]  - atom:  107    pair_distance: 6.75440675    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: [ 38207, 38208, 38209, 38210, 38211, 38212 ]  - atom:  108    pair_distance: 9.64578755    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: [ 38213, 38214, 38215, 38216, 38217, 38218 ]  - atom:  109    pair_distance: 4.81644926    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: [ 38219, 38220, 38221, 38222, 38223, 38224 ]  - atom:  110    pair_distance: 7.82163714    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: [ 38225, 38226, 38227, 38228, 38229, 38230 ]  - atom:  111    pair_distance: 7.99479996    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: [ 38231, 38232, 38233, 38234, 38235, 38236 ]  - atom:  112    pair_distance: 10.09438708    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: [ 38237, 38238, 38239, 38240, 38241, 38242 ]  - atom:  113    pair_distance: 5.88075068    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: [ 38243, 38244, 38245, 38246, 38247, 38248 ]  - atom:  114    pair_distance: 5.88075068    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: [ 38249, 38250, 38251, 38252, 38253, 38254 ]  - atom:  115    pair_distance: 8.67766510    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: [ 38255, 38256, 38257, 38258, 38259, 38260 ]  - atom:  116    pair_distance: 8.67766510    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: [ 38261, 38262, 38263, 38264, 38265, 38266 ]  - atom:  117    pair_distance: 2.75769232    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: [ 38267, 38268, 38269, 38270, 38271, 38272 ]  - atom:  118    pair_distance: 4.12846822    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: [ 38273, 38274, 38275, 38276, 38277, 38278 ]  - atom:  119    pair_distance: 7.29567526    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: [ 38279, 38280, 38281, 38282, 38283, 38284 ]  - atom:  120    pair_distance: 7.91620240    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: [ 38285, 38286, 38287, 38288, 38289, 38290 ]displacement_pair_info:  number_of_singles: 66  number_of_pairs: 38224  duplicated_supercell_ids: # 0 means perfect supercell  - [ 3059, 115 ]  - [ 3779, 116 ]  - [ 4499, 117 ]  - [ 4887, 118 ]  - [ 5275, 119 ]  - [ 5663, 120 ]  - [ 3060, 835 ]  - [ 3780, 836 ]  - [ 4500, 837 ]  - [ 4888, 838 ]  - [ 5276, 839 ]  - [ 5664, 840 ]  - [ 3061, 1535 ]  - [ 3781, 1536 ]  - [ 4501, 1537 ]  - [ 4889, 1538 ]  - [ 5277, 1539 ]  - [ 5665, 1540 ]  - [ 3062, 1923 ]  - [ 3782, 1924 ]  - [ 4502, 1925 ]  - [ 4890, 1926 ]  - [ 5278, 1927 ]  - [ 5666, 1928 ]  - [ 3063, 2311 ]  - [ 3783, 2312 ]  - [ 4503, 2313 ]  - [ 4891, 2314 ]  - [ 5279, 2315 ]  - [ 5667, 2316 ]  - [ 3064, 2699 ]  - [ 3784, 2700 ]  - [ 4504, 2701 ]  - [ 4892, 2702 ]  - [ 5280, 2703 ]  - [ 5668, 2704 ]  - [ 6051, 163 ]  - [ 6771, 164 ]  - [ 7491, 165 ]  - [ 7879, 166 ]  - [ 8267, 167 ]  - [ 8655, 168 ]  - [ 6052, 883 ]  - [ 6772, 884 ]  - [ 7492, 885 ]  - [ 7880, 886 ]  - [ 8268, 887 ]  - [ 8656, 888 ]  - [ 6053, 1563 ]  - [ 6773, 1564 ]  - [ 7493, 1565 ]  - [ 7881, 1566 ]  - [ 8269, 1567 ]  - [ 8657, 1568 ]  - [ 6054, 1951 ]  - [ 6774, 1952 ]  - [ 7494, 1953 ]  - [ 7882, 1954 ]  - [ 8270, 1955 ]  - [ 8658, 1956 ]  - [ 6055, 2339 ]  - [ 6775, 2340 ]  - [ 7495, 2341 ]  - [ 7883, 2342 ]  - [ 8271, 2343 ]  - [ 8659, 2344 ]  - [ 6056, 2727 ]  - [ 6776, 2728 ]  - [ 7496, 2729 ]  - [ 7884, 2730 ]  - [ 8272, 2731 ]  - [ 8660, 2732 ]  - [ 9043, 211 ]  - [ 9763, 212 ]  - [ 10483, 213 ]  - [ 10871, 214 ]  - [ 11259, 215 ]  - [ 11647, 216 ]  - [ 9044, 931 ]  - [ 9764, 932 ]  - [ 10484, 933 ]  - [ 10872, 934 ]  - [ 11260, 935 ]  - [ 11648, 936 ]  - [ 9045, 1591 ]  - [ 9765, 1592 ]  - [ 10485, 1593 ]  - [ 10873, 1594 ]  - [ 11261, 1595 ]  - [ 11649, 1596 ]  - [ 9046, 1979 ]  - [ 9766, 1980 ]  - [ 10486, 1981 ]  - [ 10874, 1982 ]  - [ 11262, 1983 ]  - [ 11650, 1984 ]  - [ 9047, 2367 ]  - [ 9767, 2368 ]  - [ 10487, 2369 ]  - [ 10875, 2370 ]  - [ 11263, 2371 ]  - [ 11651, 2372 ]  - [ 9048, 2755 ]  - [ 9768, 2756 ]  - [ 10488, 2757 ]  - [ 10876, 2758 ]  - [ 11264, 2759 ]  - [ 11652, 2760 ]  - [ 12035, 259 ]  - [ 12755, 260 ]  - [ 13475, 261 ]  - [ 14195, 262 ]  - [ 14915, 263 ]  - [ 15635, 264 ]  - [ 12036, 979 ]  - [ 12756, 980 ]  - [ 13476, 981 ]  - [ 14196, 982 ]  - [ 14916, 983 ]  - [ 15636, 984 ]  - [ 12037, 1619 ]  - [ 12757, 1620 ]  - [ 13477, 1621 ]  - [ 14197, 1622 ]  - [ 14917, 1623 ]  - [ 15637, 1624 ]  - [ 12038, 2007 ]  - [ 12758, 2008 ]  - [ 13478, 2009 ]  - [ 14198, 2010 ]  - [ 14918, 2011 ]  - [ 15638, 2012 ]  - [ 12039, 2395 ]  - [ 12759, 2396 ]  - [ 13479, 2397 ]  - [ 14199, 2398 ]  - [ 14919, 2399 ]  - [ 15639, 2400 ]  - [ 12040, 2783 ]  - [ 12760, 2784 ]  - [ 13480, 2785 ]  - [ 14200, 2786 ]  - [ 14920, 2787 ]  - [ 15640, 2788 ]  - [ 16355, 355 ]  - [ 17075, 356 ]  - [ 16356, 1075 ]  - [ 17076, 1076 ]  - [ 18573, 2445 ]  - [ 18961, 2446 ]  - [ 18574, 2833 ]  - [ 18962, 2834 ]  - [ 19347, 403 ]  - [ 20067, 404 ]  - [ 19348, 1123 ]  - [ 20068, 1124 ]  - [ 21565, 2473 ]  - [ 21953, 2474 ]  - [ 21566, 2861 ]  - [ 21954, 2862 ]  - [ 22339, 451 ]  - [ 23059, 452 ]  - [ 23779, 453 ]  - [ 24167, 454 ]  - [ 24555, 455 ]  - [ 24943, 456 ]  - [ 22340, 1171 ]  - [ 23060, 1172 ]  - [ 23780, 1173 ]  - [ 24168, 1174 ]  - [ 24556, 1175 ]  - [ 24944, 1176 ]  - [ 22341, 1723 ]  - [ 23061, 1724 ]  - [ 23781, 1725 ]  - [ 24169, 1726 ]  - [ 24557, 1727 ]  - [ 24945, 1728 ]  - [ 22342, 2111 ]  - [ 23062, 2112 ]  - [ 23782, 2113 ]  - [ 24170, 2114 ]  - [ 24558, 2115 ]  - [ 24946, 2116 ]  - [ 22343, 2499 ]  - [ 23063, 2500 ]  - [ 23783, 2501 ]  - [ 24171, 2502 ]  - [ 24559, 2503 ]  - [ 24947, 2504 ]  - [ 22344, 2887 ]  - [ 23064, 2888 ]  - [ 23784, 2889 ]  - [ 24172, 2890 ]  - [ 24560, 2891 ]  - [ 24948, 2892 ]  - [ 25331, 499 ]  - [ 26051, 500 ]  - [ 26771, 501 ]  - [ 27491, 502 ]  - [ 28211, 503 ]  - [ 28931, 504 ]  - [ 25332, 1219 ]  - [ 26052, 1220 ]  - [ 26772, 1221 ]  - [ 27492, 1222 ]  - [ 28212, 1223 ]  - [ 28932, 1224 ]  - [ 25333, 1751 ]  - [ 26053, 1752 ]  - [ 26773, 1753 ]  - [ 27493, 1754 ]  - [ 28213, 1755 ]  - [ 28933, 1756 ]  - [ 25334, 2139 ]  - [ 26054, 2140 ]  - [ 26774, 2141 ]  - [ 27494, 2142 ]  - [ 28214, 2143 ]  - 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