# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/cc783175-4d93-480d-b221-17831a38c1f7/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 Na5InS4 / P2_1/m (11) / materials id 29376](https://mdr.nims.go.jp/datasets/925dfebe-705e-4622-83cf-e37f6d1bb952)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "P2_1/m"  number: 11  Hall_symbol: "-P 2yb"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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.688541761756113,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.775473649999999,     0.000000000000000 ] # b  - [    -0.127397494248689,     0.000000000000000,     7.788863622692086 ] # c  points:  - symbol: Na # 1    coordinates: [  0.657737138222102,  0.519753564585297,  0.665308018954714 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.342262861777898,  0.019753564585297,  0.334691981045287 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.342262861777898,  0.480246435414703,  0.334691981045287 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.657737138222102,  0.980246435414703,  0.665308018954714 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.975124878168321,  0.250000000000000,  0.525173630107893 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.024875121831679,  0.750000000000000,  0.474826369892107 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.670818452711966,  0.250000000000000,  0.160968884378862 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.329181547288034,  0.750000000000000,  0.839031115621138 ]    mass: 22.989769  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: In # 11    coordinates: [  0.359656123760880,  0.250000000000000,  0.823839330439166 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.640343876239120,  0.750000000000000,  0.176160669560834 ]    mass: 114.818000  - symbol: S # 13    coordinates: [  0.230153829711090,  0.019360649910742,  0.672262938498705 ]    mass: 32.065000  - symbol: S # 14    coordinates: [  0.769846170288910,  0.519360649910742,  0.327737061501295 ]    mass: 32.065000  - symbol: S # 15    coordinates: [  0.769846170288910,  0.980639350089258,  0.327737061501295 ]    mass: 32.065000  - symbol: S # 16    coordinates: [  0.230153829711090,  0.480639350089258,  0.672262938498705 ]    mass: 32.065000  - symbol: S # 17    coordinates: [  0.730443257858673,  0.250000000000000,  0.820903444891487 ]    mass: 32.065000  - symbol: S # 18    coordinates: [  0.269556742141327,  0.750000000000000,  0.179096555108513 ]    mass: 32.065000  - symbol: S # 19    coordinates: [  0.236838805450334,  0.250000000000000,  0.121316143055493 ]    mass: 32.065000  - symbol: S # 20    coordinates: [  0.763161194549666,  0.750000000000000,  0.878683856944507 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.149509420082838,     0.000000000000000,     0.002445430605517 ] # a*  - [     0.000000000000000,     0.113953963043351,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.128388433594677 ] # c*unit_cell:  lattice:  - [     6.688541761756113,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.775473649999999,     0.000000000000000 ] # b  - [    -0.127397494248689,     0.000000000000000,     7.788863622692086 ] # c  points:  - symbol: Na # 1    coordinates: [  0.657737138222102,  0.519753564585297,  0.665308018954714 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.342262861777898,  0.019753564585297,  0.334691981045287 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.342262861777898,  0.480246435414703,  0.334691981045287 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.657737138222102,  0.980246435414703,  0.665308018954714 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.975124878168321,  0.250000000000000,  0.525173630107893 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.024875121831679,  0.750000000000000,  0.474826369892107 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.670818452711966,  0.250000000000000,  0.160968884378862 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.329181547288034,  0.750000000000000,  0.839031115621138 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: In # 11    coordinates: [  0.359656123760880,  0.250000000000000,  0.823839330439166 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.640343876239120,  0.750000000000000,  0.176160669560834 ]    mass: 114.818000    reduced_to: 12  - symbol: S # 13    coordinates: [  0.230153829711090,  0.019360649910742,  0.672262938498705 ]    mass: 32.065000    reduced_to: 13  - symbol: S # 14    coordinates: [  0.769846170288910,  0.519360649910742,  0.327737061501295 ]    mass: 32.065000    reduced_to: 14  - symbol: S # 15    coordinates: [  0.769846170288910,  0.980639350089258,  0.327737061501295 ]    mass: 32.065000    reduced_to: 15  - symbol: S # 16    coordinates: [  0.230153829711090,  0.480639350089258,  0.672262938498705 ]    mass: 32.065000    reduced_to: 16  - symbol: S # 17    coordinates: [  0.730443257858673,  0.250000000000000,  0.820903444891487 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 18    coordinates: [  0.269556742141327,  0.750000000000000,  0.179096555108513 ]    mass: 32.065000    reduced_to: 18  - symbol: S # 19    coordinates: [  0.236838805450334,  0.250000000000000,  0.121316143055493 ]    mass: 32.065000    reduced_to: 19  - symbol: S # 20    coordinates: [  0.763161194549666,  0.750000000000000,  0.878683856944507 ]    mass: 32.065000    reduced_to: 20supercell:  lattice:  - [    13.377083523512226,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.775473649999999,     0.000000000000000 ] # b  - [    -0.254794988497378,     0.000000000000000,    15.577727245384173 ] # c  points:  - symbol: Na # 1    coordinates: [  0.328868569111051,  0.519753564585297,  0.332654009477357 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.828868569111051,  0.519753564585297,  0.332654009477357 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.328868569111051,  0.519753564585297,  0.832654009477357 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.828868569111051,  0.519753564585297,  0.832654009477357 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.171131430888949,  0.019753564585297,  0.167345990522644 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.671131430888949,  0.019753564585297,  0.167345990522644 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.171131430888949,  0.019753564585297,  0.667345990522644 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 8    coordinates: [  0.671131430888949,  0.019753564585297,  0.667345990522644 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 9    coordinates: [  0.171131430888949,  0.480246435414703,  0.167345990522644 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.671131430888949,  0.480246435414703,  0.167345990522644 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.171131430888949,  0.480246435414703,  0.667345990522644 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.671131430888949,  0.480246435414703,  0.667345990522644 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 13    coordinates: [  0.328868569111051,  0.980246435414703,  0.332654009477357 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.828868569111051,  0.980246435414703,  0.332654009477357 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 15    coordinates: [  0.328868569111051,  0.980246435414703,  0.832654009477357 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 16    coordinates: [  0.828868569111051,  0.980246435414703,  0.832654009477357 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 17    coordinates: [  0.487562439084161,  0.250000000000000,  0.262586815053946 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.987562439084161,  0.250000000000000,  0.262586815053946 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.487562439084161,  0.250000000000000,  0.762586815053947 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.987562439084161,  0.250000000000000,  0.762586815053947 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.012437560915840,  0.750000000000000,  0.237413184946054 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.512437560915839,  0.750000000000000,  0.237413184946054 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 23    coordinates: [  0.012437560915840,  0.750000000000000,  0.737413184946053 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 24    coordinates: [  0.512437560915839,  0.750000000000000,  0.737413184946053 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 25    coordinates: [  0.335409226355983,  0.250000000000000,  0.080484442189431 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.835409226355983,  0.250000000000000,  0.080484442189431 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.335409226355983,  0.250000000000000,  0.580484442189431 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.835409226355983,  0.250000000000000,  0.580484442189431 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 29    coordinates: [  0.164590773644017,  0.750000000000000,  0.419515557810569 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.664590773644017,  0.750000000000000,  0.419515557810569 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 31    coordinates: [  0.164590773644017,  0.750000000000000,  0.919515557810569 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 32    coordinates: [  0.664590773644017,  0.750000000000000,  0.919515557810569 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: In # 41    coordinates: [  0.179828061880440,  0.250000000000000,  0.411919665219583 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.679828061880440,  0.250000000000000,  0.411919665219583 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 43    coordinates: [  0.179828061880440,  0.250000000000000,  0.911919665219583 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 44    coordinates: [  0.679828061880440,  0.250000000000000,  0.911919665219583 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 45    coordinates: [  0.320171938119560,  0.750000000000000,  0.088080334780417 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 46    coordinates: [  0.820171938119560,  0.750000000000000,  0.088080334780417 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 47    coordinates: [  0.320171938119560,  0.750000000000000,  0.588080334780417 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 48    coordinates: [  0.820171938119560,  0.750000000000000,  0.588080334780417 ]    mass: 114.818000    reduced_to: 45  - symbol: S # 49    coordinates: [  0.115076914855545,  0.019360649910742,  0.336131469249352 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 50    coordinates: [  0.615076914855545,  0.019360649910742,  0.336131469249352 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 51    coordinates: [  0.115076914855545,  0.019360649910742,  0.836131469249352 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 52    coordinates: [  0.615076914855545,  0.019360649910742,  0.836131469249352 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 53    coordinates: [  0.384923085144455,  0.519360649910742,  0.163868530750648 ]    mass: 32.065000    reduced_to: 53  - symbol: S # 54    coordinates: [  0.884923085144455,  0.519360649910742,  0.163868530750648 ]    mass: 32.065000    reduced_to: 53  - symbol: S # 55    coordinates: [  0.384923085144455,  0.519360649910742,  0.663868530750648 ]    mass: 32.065000    reduced_to: 53  - symbol: S # 56    coordinates: [  0.884923085144455,  0.519360649910742,  0.663868530750648 ]    mass: 32.065000    reduced_to: 53  - symbol: S # 57    coordinates: [  0.384923085144455,  0.980639350089258,  0.163868530750648 ]    mass: 32.065000    reduced_to: 57  - symbol: S # 58    coordinates: [  0.884923085144455,  0.980639350089258,  0.163868530750648 ]    mass: 32.065000    reduced_to: 57  - symbol: S # 59    coordinates: [  0.384923085144455,  0.980639350089258,  0.663868530750648 ]    mass: 32.065000    reduced_to: 57  - symbol: S # 60    coordinates: [  0.884923085144455,  0.980639350089258,  0.663868530750648 ]    mass: 32.065000    reduced_to: 57  - symbol: S # 61    coordinates: [  0.115076914855545,  0.480639350089258,  0.336131469249352 ]    mass: 32.065000    reduced_to: 61  - symbol: S # 62    coordinates: [  0.615076914855545,  0.480639350089258,  0.336131469249352 ]    mass: 32.065000    reduced_to: 61  - symbol: S # 63    coordinates: [  0.115076914855545,  0.480639350089258,  0.836131469249352 ]    mass: 32.065000    reduced_to: 61  - symbol: S # 64    coordinates: [  0.615076914855545,  0.480639350089258,  0.836131469249352 ]    mass: 32.065000    reduced_to: 61  - symbol: S # 65    coordinates: [  0.365221628929337,  0.250000000000000,  0.410451722445744 ]    mass: 32.065000    reduced_to: 65  - symbol: S # 66    coordinates: [  0.865221628929337,  0.250000000000000,  0.410451722445744 ]    mass: 32.065000    reduced_to: 65  - symbol: S # 67    coordinates: [  0.365221628929337,  0.250000000000000,  0.910451722445744 ]    mass: 32.065000    reduced_to: 65  - symbol: S # 68    coordinates: [  0.865221628929337,  0.250000000000000,  0.910451722445744 ]    mass: 32.065000    reduced_to: 65  - symbol: S # 69    coordinates: [  0.134778371070664,  0.750000000000000,  0.089548277554256 ]    mass: 32.065000    reduced_to: 69  - symbol: S # 70    coordinates: [  0.634778371070663,  0.750000000000000,  0.089548277554256 ]    mass: 32.065000    reduced_to: 69  - symbol: S # 71    coordinates: [  0.134778371070664,  0.750000000000000,  0.589548277554257 ]    mass: 32.065000    reduced_to: 69  - symbol: S # 72    coordinates: [  0.634778371070663,  0.750000000000000,  0.589548277554257 ]    mass: 32.065000    reduced_to: 69  - symbol: S # 73    coordinates: [  0.118419402725167,  0.250000000000000,  0.060658071527747 ]    mass: 32.065000    reduced_to: 73  - symbol: S # 74    coordinates: [  0.618419402725167,  0.250000000000000,  0.060658071527747 ]    mass: 32.065000    reduced_to: 73  - symbol: S # 75    coordinates: [  0.118419402725167,  0.250000000000000,  0.560658071527746 ]    mass: 32.065000    reduced_to: 73  - symbol: S # 76    coordinates: [  0.618419402725167,  0.250000000000000,  0.560658071527746 ]    mass: 32.065000    reduced_to: 73  - symbol: S # 77    coordinates: [  0.381580597274833,  0.750000000000000,  0.439341928472254 ]    mass: 32.065000    reduced_to: 77  - symbol: S # 78    coordinates: [  0.881580597274833,  0.750000000000000,  0.439341928472254 ]    mass: 32.065000    reduced_to: 77  - symbol: S # 79    coordinates: [  0.381580597274833,  0.750000000000000,  0.939341928472254 ]    mass: 32.065000    reduced_to: 77  - symbol: S # 80    coordinates: [  0.881580597274833,  0.750000000000000,  0.939341928472254 ]    mass: 32.065000    reduced_to: 77nac:  born_effective_charge:  - # 1 (Na)    - [  0.965194721000000,  0.127231530000000, -0.072254709000000 ]    - [  0.101431280000000,  0.927320231000000, -0.095970680000000 ]    - [ -0.020517421000000,  0.129774430000000,  1.104081940000000 ]  - # 2 (Na)    - [  0.965194721000000, -0.127231530000000, -0.072254709000000 ]    - [ -0.101431280000000,  0.927320231000000,  0.095970680000000 ]    - [ -0.020517421000000, -0.129774430000000,  1.104081940000000 ]  - # 3 (Na)    - [  0.965194721000000,  0.127231530000000, -0.072254709000000 ]    - [  0.101431280000000,  0.927320231000000, -0.095970680000000 ]    - [ -0.020517421000000,  0.129774430000000,  1.104081940000000 ]  - # 4 (Na)    - [  0.965194721000000, -0.127231530000000, -0.072254709000000 ]    - [ -0.101431280000000,  0.927320231000000,  0.095970680000000 ]    - [ -0.020517421000000, -0.129774430000000,  1.104081940000000 ]  - # 5 (Na)    - [  1.200461281000000,  0.000000000000000, -0.051214069000000 ]    - [  0.000000000000000,  1.261327421000000,  0.000000000000000 ]    - [  0.119614509000000,  0.000000000000000,  1.338620450000000 ]  - # 6 (Na)    - [  1.200461281000000,  0.000000000000000, -0.051214069000000 ]    - [  0.000000000000000,  1.261327421000000,  0.000000000000000 ]    - [  0.119614509000000,  0.000000000000000,  1.338620450000000 ]  - # 7 (Na)    - [  0.989125911000000,  0.000000000000000,  0.126344391000000 ]    - [  0.000000000000000,  1.165174991000000,  0.000000000000000 ]    - [  0.054295659000000,  0.000000000000000,  0.889189450000000 ]  - # 8 (Na)    - [  0.989125911000000,  0.000000000000000,  0.126344391000000 ]    - [  0.000000000000000,  1.165174991000000,  0.000000000000000 ]    - [  0.054295659000000,  0.000000000000000,  0.889189450000000 ]  - # 9 (Na)    - [  1.268407481000000, -0.082400050000000,  0.072395591000000 ]    - [  0.105696300000000,  1.161841741000000, -0.187727860000000 ]    - [ -0.087606361000000, -0.256516600000000,  0.945345010000000 ]  - # 10 (Na)    - [  1.268407481000000,  0.082400050000000,  0.072395591000000 ]    - [ -0.105696300000000,  1.161841741000000,  0.187727860000000 ]    - [ -0.087606361000000,  0.256516600000000,  0.945345010000000 ]  - # 11 (In)    - [  2.412200361000000,  0.000000000000000,  0.009802101000000 ]    - [  0.000000000000000,  2.474676991000000,  0.000000000000000 ]    - [ -0.014141901000000,  0.000000000000000,  2.237120000000000 ]  - # 12 (In)    - [  2.412200361000000,  0.000000000000000,  0.009802101000000 ]    - [  0.000000000000000,  2.474676991000000,  0.000000000000000 ]    - [ -0.014141901000000,  0.000000000000000,  2.237120000000000 ]  - # 13 (S)    - [ -1.775862909000000, -0.195079030000000, -0.144306659000000 ]    - [ -0.242613130000000, -2.406160679000000, -0.489671280000000 ]    - [ -0.128331171000000, -0.280335000000000, -1.847997390000000 ]  - # 14 (S)    - [ -1.775862909000000,  0.195079030000000, -0.144306659000000 ]    - [  0.242613130000000, -2.406160679000000,  0.489671280000000 ]    - [ -0.128331171000000,  0.280335000000000, -1.847997390000000 ]  - # 15 (S)    - [ -1.775862909000000, -0.195079030000000, -0.144306659000000 ]    - [ -0.242613130000000, -2.406160679000000, -0.489671280000000 ]    - [ -0.128331171000000, -0.280335000000000, -1.847997390000000 ]  - # 16 (S)    - [ -1.775862909000000,  0.195079030000000, -0.144306659000000 ]    - [  0.242613130000000, -2.406160679000000,  0.489671280000000 ]    - [ -0.128331171000000,  0.280335000000000, -1.847997390000000 ]  - # 17 (S)    - [ -2.469715749000000,  0.000000000000000,  0.039309321000000 ]    - [  0.000000000000000, -1.551650219000000,  0.000000000000000 ]    - [  0.002968249000000,  0.000000000000000, -1.522640410000000 ]  - # 18 (S)    - [ -2.469715749000000,  0.000000000000000,  0.039309321000000 ]    - [  0.000000000000000, -1.551650219000000,  0.000000000000000 ]    - [  0.002968249000000,  0.000000000000000, -1.522640410000000 ]  - # 19 (S)    - [ -1.779142909000000,  0.000000000000000,  0.236485401000000 ]    - [  0.000000000000000, -1.553690029000000,  0.000000000000000 ]    - [  0.222567029000000,  0.000000000000000, -2.399803600000000 ]  - # 20 (S)    - [ -1.779142909000000,  0.000000000000000,  0.236485401000000 ]    - [  0.000000000000000, -1.553690029000000,  0.000000000000000 ]    - [  0.222567029000000,  0.000000000000000, -2.399803600000000 ]  dielectric_constant:    - [  4.428794350000000,  0.000000000000000,  0.008751410000000 ]    - [  0.000000000000000,  4.254395990000000,  0.000000000000000 ]    - [  0.008751760000000,  0.000000000000000,  4.116235740000000 ]  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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 49, 50, 51, 52, 53, 54 ]  - atom:    2    pair_distance: 6.68854176    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 55, 56, 57, 58, 59, 60 ]  - atom:    3    pair_distance: 7.78990543    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 61, 62, 63, 64, 65, 66 ]  - atom:    4    pair_distance: 10.18405669    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 67, 68, 69, 70, 71, 72 ]  - atom:    5    pair_distance: 5.49180146    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 73, 74, 75, 76, 77, 78 ]  - atom:    6    pair_distance: 6.87265778    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 79, 80, 81, 82, 83, 84 ]  - atom:    7    pair_distance: 7.15924885    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 85, 86, 87, 88, 89, 90 ]  - atom:    8    pair_distance: 8.16236357    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 91, 92, 93, 94, 95, 96 ]  - atom:    9    pair_distance: 3.32081999    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 97, 98, 99, 100, 101, 102 ]  - atom:   10    pair_distance: 5.30107415    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 103, 104, 105, 106, 107, 108 ]  - atom:   11    pair_distance: 5.66769850    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 109, 110, 111, 112, 113, 114 ]  - atom:   12    pair_distance: 6.89145421    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 115, 116, 117, 118, 119, 120 ]  - atom:   13    pair_distance: 4.04104305    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 121, 122, 123, 124, 125, 126 ]  - atom:   14    pair_distance: 7.81451341    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 127, 128, 129, 130, 131, 132 ]  - atom:   15    pair_distance: 8.77568548    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 133, 134, 135, 136, 137, 138 ]  - atom:   16    pair_distance: 10.95650672    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 139, 140, 141, 142, 143, 144 ]  - atom:   17    pair_distance: 3.37308607    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 145, 146, 147, 148, 149, 150 ]  - atom:   18    pair_distance: 5.24192632    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 151, 152, 153, 154, 155, 156 ]  - atom:   19    pair_distance: 7.38322398    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 157, 158, 159, 160, 161, 162 ]  - atom:   20    pair_distance: 8.50389823    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 163, 164, 165, 166, 167, 168 ]  - atom:   21    pair_distance: 4.89861988    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 169, 170, 171, 172, 173, 174 ]  - atom:   22    pair_distance: 3.52611820    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 175, 176, 177, 178, 179, 180 ]  - atom:   23    pair_distance: 7.91452953    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 181, 182, 183, 184, 185, 186 ]  - atom:   24    pair_distance: 7.02656413    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 187, 188, 189, 190, 191, 192 ]  - atom:   25    pair_distance: 4.58886874    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 193, 194, 195, 196, 197, 198 ]  - atom:   26    pair_distance: 7.98526030    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 199, 200, 201, 202, 203, 204 ]  - atom:   27    pair_distance: 4.52866458    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 205, 206, 207, 208, 209, 210 ]  - atom:   28    pair_distance: 8.05727470    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 211, 212, 213, 214, 215, 216 ]  - atom:   29    pair_distance: 3.29247992    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 217, 218, 219, 220, 221, 222 ]  - atom:   30    pair_distance: 5.08763606    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 223, 224, 225, 226, 227, 228 ]  - 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[ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 18965, 18966, 18967, 18968 ]  - atom:   47    pair_distance: 9.02191553    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 18969, 18970, 18971, 18972 ]  - atom:   48    pair_distance: 9.40308076    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 18973, 18974, 18975, 18976 ]  - atom:   49    pair_distance: 4.74599589    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 18977, 18978, 18979, 18980, 18981, 18982 ]  - atom:   50    pair_distance: 8.10703488    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 18983, 18984, 18985, 18986, 18987, 18988 ]  - atom:   51    pair_distance: 4.04102879    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 18989, 18990, 18991, 18992, 18993, 18994 ]  - atom:   52    pair_distance: 7.80380363    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 18995, 18996, 18997, 18998, 18999, 19000 ]  - atom:   53    pair_distance: 4.54918445    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19001, 19002, 19003, 19004, 19005, 19006 ]  - atom:   54    pair_distance: 4.25365597    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19007, 19008, 19009, 19010, 19011, 19012 ]  - atom:   55    pair_distance: 7.56529798    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19013, 19014, 19015, 19016, 19017, 19018 ]  - atom:   56    pair_distance: 7.27516575    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 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19019, 19020, 19021, 19022, 19023, 19024 ]  - atom:   65    pair_distance: 6.32540933    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19025, 19026, 19027, 19028 ]  - atom:   66    pair_distance: 6.46337951    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19029, 19030, 19031, 19032 ]  - atom:   67    pair_distance: 4.07787247    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19033, 19034, 19035, 19036 ]  - atom:   68    pair_distance: 4.08525501    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19037, 19038, 19039, 19040 ]  - atom:   69    pair_distance: 4.41582327    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19041, 19042, 19043, 19044 ]  - atom:   70    pair_distance: 7.83627322    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19045, 19046, 19047, 19048 ]  - atom:   71    pair_distance: 8.55718094    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19049, 19050, 19051, 19052 ]  - atom:   72    pair_distance: 10.65029678    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19053, 19054, 19055, 19056 ]  - atom:   73    pair_distance: 0.00000000    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19057, 19058, 19059, 19060 ]  - atom:   74    pair_distance: 6.68854176    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19061, 19062, 19063, 19064 ]  - atom:   75    pair_distance: 7.78990543    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19065, 19066, 19067, 19068 ]  - atom:   76    pair_distance: 10.18405669    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19069, 19070, 19071, 19072 ]  - atom:   77    pair_distance: 8.11008831    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19073, 19074, 19075, 19076 ]  - atom:   78    pair_distance: 8.04419640    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19077, 19078, 19079, 19080 ]  - atom:   79    pair_distance: 5.95273020    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19081, 19082, 19083, 19084 ]  - atom:   80    pair_distance: 5.71544865    displacements:    - [  0.0083614072016191,  0.0054851499167035,  0.0000000000000000 ]    - [ -0.0083614072016191, -0.0054851499167035,  0.0000000000000000 ]    - [ -0.0001635417725479,  0.0000000000000000,  0.0099986626150017 ]    - [  0.0001635417725479,  0.0000000000000000, -0.0099986626150017 ]    displacement_ids: [ 19085, 19086, 19087, 19088 ]displacement_pair_info:  number_of_singles: 48  number_of_pairs: 19040  duplicated_supercell_ids: # 0 means perfect supercell  - [ 2929, 145 ]  - [ 3209, 146 ]  - [ 3489, 147 ]  - [ 3969, 148 ]  - [ 4449, 149 ]  - [ 4729, 150 ]  - [ 2930, 625 ]  - [ 3210, 626 ]  - [ 3490, 627 ]  - [ 3970, 628 ]  - [ 4450, 629 ]  - [ 4730, 630 ]  - [ 2931, 1105 ]  - [ 3211, 1106 ]  - [ 3491, 1107 ]  - [ 3971, 1108 ]  - [ 4451, 1109 ]  - [ 4731, 1110 ]  - [ 2932, 1585 ]  - [ 3212, 1586 ]  - [ 3492, 1587 ]  - [ 3972, 1588 ]  - [ 4452, 1589 ]  - [ 4732, 1590 ]  - [ 2933, 2065 ]  - [ 3213, 2066 ]  - [ 3493, 2067 ]  - [ 3973, 2068 ]  - [ 4453, 2069 ]  - [ 4733, 2070 ]  - [ 2934, 2545 ]  - [ 3214, 2546 ]  - [ 3494, 2547 ]  - [ 3974, 2548 ]  - [ 4454, 2549 ]  - [ 4734, 2550 ]  - [ 5009, 193 ]  - [ 5289, 194 ]  - [ 5569, 195 ]  - [ 6049, 196 ]  - [ 6529, 197 ]  - [ 6809, 198 ]  - [ 5010, 673 ]  - [ 5290, 674 ]  - [ 5570, 675 ]  - [ 6050, 676 ]  - [ 6530, 677 ]  - [ 6810, 678 ]  - [ 5011, 1153 ]  - [ 5291, 1154 ]  - [ 5571, 1155 ]  - [ 6051, 1156 ]  - [ 6531, 1157 ]  - [ 6811, 1158 ]  - [ 5012, 1633 ]  - [ 5292, 1634 ]  - [ 5572, 1635 ]  - [ 6052, 1636 ]  - [ 6532, 1637 ]  - [ 6812, 1638 ]  - [ 5013, 2113 ]  - [ 5293, 2114 ]  - [ 5573, 2115 ]  - [ 6053, 2116 ]  - [ 6533, 2117 ]  - [ 6813, 2118 ]  - [ 5014, 2593 ]  - [ 5294, 2594 ]  - [ 5574, 2595 ]  - [ 6054, 2596 ]  - [ 6534, 2597 ]  - [ 6814, 2598 ]  - [ 7089, 241 ]  - [ 7569, 242 ]  - [ 8049, 243 ]  - [ 8529, 244 ]  - [ 9009, 245 ]  - [ 9489, 246 ]  - [ 7090, 721 ]  - [ 7570, 722 ]  - [ 8050, 723 ]  - [ 8530, 724 ]  - [ 9010, 725 ]  - [ 9490, 726 ]  - [ 7091, 1201 ]  - [ 7571, 1202 ]  - [ 8051, 1203 ]  - [ 8531, 1204 ]  - [ 9011, 1205 ]  - [ 9491, 1206 ]  - [ 7092, 1681 ]  - [ 7572, 1682 ]  - [ 8052, 1683 ]  - [ 8532, 1684 ]  - [ 9012, 1685 ]  - [ 9492, 1686 ]  - [ 7093, 2161 ]  - [ 7573, 2162 ]  - [ 8053, 2163 ]  - [ 8533, 2164 ]  - [ 9013, 2165 ]  - [ 9493, 2166 ]  - [ 7094, 2641 ]  - [ 7574, 2642 ]  - [ 8054, 2643 ]  - [ 8534, 2644 ]  - [ 9014, 2645 ]  - [ 9494, 2646 ]  - [ 9969, 289 ]  - [ 10249, 290 ]  - [ 10529, 291 ]  - [ 11009, 292 ]  - [ 11489, 293 ]  - [ 11769, 294 ]  - [ 9970, 769 ]  - [ 10250, 770 ]  - [ 10530, 771 ]  - [ 11010, 772 ]  - [ 11490, 773 ]  - [ 11770, 774 ]  - [ 9971, 1249 ]  - [ 10251, 1250 ]  - [ 10531, 1251 ]  - [ 11011, 1252 ]  - [ 11491, 1253 ]  - [ 11771, 1254 ]  - [ 9972, 1729 ]  - [ 10252, 1730 ]  - [ 10532, 1731 ]  - [ 11012, 1732 ]  - [ 11492, 1733 ]  - [ 11772, 1734 ]  - [ 9973, 2209 ]  - [ 10253, 2210 ]  - [ 10533, 2211 ]  - [ 11013, 2212 ]  - [ 11493, 2213 ]  - [ 11773, 2214 ]  - [ 9974, 2689 ]  - [ 10254, 2690 ]  - [ 10534, 2691 ]  - [ 11014, 2692 ]  - [ 11494, 2693 ]  - [ 11774, 2694 ]  - [ 12049, 337 ]  - [ 12529, 338 ]  - [ 13009, 339 ]  - [ 13489, 340 ]  - [ 13969, 341 ]  - [ 14449, 342 ]  - [ 12050, 817 ]  - [ 12530, 818 ]  - [ 13010, 819 ]  - [ 13490, 820 ]  - [ 13970, 821 ]  - [ 14450, 822 ]  - [ 12051, 1297 ]  - [ 12531, 1298 ]  - [ 13011, 1299 ]  - [ 13491, 1300 ]  - [ 13971, 1301 ]  - [ 14451, 1302 ]  - [ 12052, 1777 ]  - [ 12532, 1778 ]  - [ 13012, 1779 ]  - [ 13492, 1780 ]  - [ 13972, 1781 ]  - [ 14452, 1782 ]  - 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