# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6e54da5e-e273-4379-a646-9f7da1f8b898/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 Na3ScBr6 / P-31c (163) / materials id 29417](https://mdr.nims.go.jp/datasets/776b56d8-a085-4ecf-95b0-2f11bfb09e50)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "P-31c"  number: 163  Hall_symbol: "-P 3 2c"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:  - [     7.255733412918186,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.627866706459093,     6.283649458674715,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.940892809999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.666666666666667,  0.333333333333333,  0.537685715735921 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.666666666666667,  0.333333333333333,  0.962314284264079 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.333333333333333,  0.666666666666667,  0.462314284264079 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.333333333333333,  0.666666666666667,  0.037685715735921 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Sc # 7    coordinates: [  0.666666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 44.955912  - symbol: Sc # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 44.955912  - symbol: Br # 9    coordinates: [  0.365257488003680,  0.047568963429031,  0.129269597303120 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.952431036570969,  0.634742511996320,  0.370730402696880 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.365257488003680,  0.317688524574649,  0.370730402696880 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.682311475425351,  0.047568963429031,  0.370730402696880 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.952431036570969,  0.317688524574649,  0.129269597303120 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.682311475425351,  0.634742511996320,  0.129269597303120 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.317688524574649,  0.952431036570969,  0.629269597303120 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.634742511996320,  0.682311475425351,  0.629269597303120 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.047568963429031,  0.365257488003680,  0.629269597303120 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.634742511996320,  0.952431036570969,  0.870730402696880 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.047568963429031,  0.682311475425351,  0.870730402696880 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.317688524574649,  0.365257488003680,  0.870730402696880 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.137822042664852,     0.079571593432816,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.159143186865632,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.077274421068325 ] # c*unit_cell:  lattice:  - [     7.255733412918186,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.627866706459093,     6.283649458674715,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.940892809999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.666666666666667,  0.333333333333333,  0.537685715735921 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.666666666666667,  0.333333333333333,  0.962314284264079 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.333333333333333,  0.666666666666667,  0.462314284264079 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.333333333333333,  0.666666666666667,  0.037685715735921 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Sc # 7    coordinates: [  0.666666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 44.955912    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.365257488003680,  0.047568963429031,  0.129269597303120 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.952431036570969,  0.634742511996320,  0.370730402696880 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.365257488003680,  0.317688524574649,  0.370730402696880 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.682311475425351,  0.047568963429031,  0.370730402696880 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.952431036570969,  0.317688524574649,  0.129269597303120 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.682311475425351,  0.634742511996320,  0.129269597303120 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.317688524574649,  0.952431036570969,  0.629269597303120 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.634742511996320,  0.682311475425351,  0.629269597303120 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.047568963429031,  0.365257488003680,  0.629269597303120 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.634742511996320,  0.952431036570969,  0.870730402696880 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.047568963429031,  0.682311475425351,  0.870730402696880 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.317688524574649,  0.365257488003680,  0.870730402696880 ]    mass: 79.904000    reduced_to: 20supercell:  lattice:  - [    14.511466825836372,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.255733412918186,    12.567298917349429,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.940892809999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.333333333333333,  0.166666666666666,  0.537685715735921 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.833333333333333,  0.166666666666666,  0.537685715735921 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.333333333333333,  0.666666666666667,  0.537685715735921 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.833333333333333,  0.666666666666667,  0.537685715735921 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.333333333333333,  0.166666666666666,  0.962314284264079 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.833333333333333,  0.166666666666666,  0.962314284264079 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.333333333333333,  0.666666666666667,  0.962314284264079 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 8    coordinates: [  0.833333333333333,  0.666666666666667,  0.962314284264079 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 9    coordinates: [  0.166666666666666,  0.333333333333333,  0.462314284264079 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.666666666666667,  0.333333333333333,  0.462314284264079 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.166666666666666,  0.833333333333333,  0.462314284264079 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.666666666666667,  0.833333333333333,  0.462314284264079 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 13    coordinates: [  0.166666666666666,  0.333333333333333,  0.037685715735921 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.666666666666667,  0.333333333333333,  0.037685715735921 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 15    coordinates: [  0.166666666666666,  0.833333333333333,  0.037685715735921 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 16    coordinates: [  0.666666666666667,  0.833333333333333,  0.037685715735921 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Sc # 25    coordinates: [  0.333333333333333,  0.166666666666666,  0.250000000000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 26    coordinates: [  0.833333333333333,  0.166666666666666,  0.250000000000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 27    coordinates: [  0.333333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 28    coordinates: [  0.833333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 29    coordinates: [  0.166666666666666,  0.333333333333333,  0.750000000000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 30    coordinates: [  0.666666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 31    coordinates: [  0.166666666666666,  0.833333333333333,  0.750000000000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 32    coordinates: [  0.666666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Br # 33    coordinates: [  0.182628744001840,  0.023784481714515,  0.129269597303120 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.682628744001840,  0.023784481714515,  0.129269597303120 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.182628744001840,  0.523784481714516,  0.129269597303120 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.682628744001840,  0.523784481714516,  0.129269597303120 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.476215518285484,  0.317371255998160,  0.370730402696880 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.976215518285484,  0.317371255998160,  0.370730402696880 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.476215518285484,  0.817371255998160,  0.370730402696880 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.976215518285484,  0.817371255998160,  0.370730402696880 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.182628744001840,  0.158844262287325,  0.370730402696880 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.682628744001840,  0.158844262287325,  0.370730402696880 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.182628744001840,  0.658844262287325,  0.370730402696880 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 44    coordinates: [  0.682628744001840,  0.658844262287325,  0.370730402696880 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 45    coordinates: [  0.341155737712675,  0.023784481714515,  0.370730402696880 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.841155737712675,  0.023784481714515,  0.370730402696880 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 47    coordinates: [  0.341155737712675,  0.523784481714516,  0.370730402696880 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 48    coordinates: [  0.841155737712675,  0.523784481714516,  0.370730402696880 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 49    coordinates: [  0.476215518285484,  0.158844262287325,  0.129269597303120 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.976215518285484,  0.158844262287325,  0.129269597303120 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.476215518285484,  0.658844262287325,  0.129269597303120 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.976215518285484,  0.658844262287325,  0.129269597303120 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.341155737712675,  0.317371255998160,  0.129269597303120 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.841155737712675,  0.317371255998160,  0.129269597303120 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 55    coordinates: [  0.341155737712675,  0.817371255998160,  0.129269597303120 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 56    coordinates: [  0.841155737712675,  0.817371255998160,  0.129269597303120 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 57    coordinates: [  0.158844262287325,  0.476215518285484,  0.629269597303120 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 58    coordinates: [  0.658844262287325,  0.476215518285484,  0.629269597303120 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 59    coordinates: [  0.158844262287325,  0.976215518285484,  0.629269597303120 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 60    coordinates: [  0.658844262287325,  0.976215518285484,  0.629269597303120 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 61    coordinates: [  0.317371255998160,  0.341155737712675,  0.629269597303120 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.817371255998160,  0.341155737712675,  0.629269597303120 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.317371255998160,  0.841155737712675,  0.629269597303120 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.817371255998160,  0.841155737712675,  0.629269597303120 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.023784481714515,  0.182628744001840,  0.629269597303120 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 66    coordinates: [  0.523784481714516,  0.182628744001840,  0.629269597303120 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 67    coordinates: [  0.023784481714515,  0.682628744001840,  0.629269597303120 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 68    coordinates: [  0.523784481714516,  0.682628744001840,  0.629269597303120 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 69    coordinates: [  0.317371255998160,  0.476215518285484,  0.870730402696880 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 70    coordinates: [  0.817371255998160,  0.476215518285484,  0.870730402696880 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 71    coordinates: [  0.317371255998160,  0.976215518285484,  0.870730402696880 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 72    coordinates: [  0.817371255998160,  0.976215518285484,  0.870730402696880 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 73    coordinates: [  0.023784481714515,  0.341155737712675,  0.870730402696880 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.523784481714516,  0.341155737712675,  0.870730402696880 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.023784481714515,  0.841155737712675,  0.870730402696880 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.523784481714516,  0.841155737712675,  0.870730402696880 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.158844262287325,  0.182628744001840,  0.870730402696880 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 78    coordinates: [  0.658844262287325,  0.182628744001840,  0.870730402696880 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 79    coordinates: [  0.158844262287325,  0.682628744001840,  0.870730402696880 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 80    coordinates: [  0.658844262287325,  0.682628744001840,  0.870730402696880 ]    mass: 79.904000    reduced_to: 77nac:  born_effective_charge:  - # 1 (Na)    - [  1.108809570000000, -0.115889600000000,  0.000000000000000 ]    - [  0.115889599999999,  1.108809570000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.343540148000000 ]  - # 2 (Na)    - [  1.108809570000000,  0.115889600000000,  0.000000000000000 ]    - [ -0.115889599999999,  1.108809570000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.343540148000000 ]  - # 3 (Na)    - [  1.108809570000000, -0.115889600000000,  0.000000000000000 ]    - [  0.115889599999999,  1.108809570000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.343540148000000 ]  - # 4 (Na)    - [  1.108809570000000,  0.115889600000000,  0.000000000000000 ]    - [ -0.115889599999999,  1.108809570000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.343540148000000 ]  - # 5 (Na)    - [  1.286376430000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.286376430000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.799007658000000 ]  - # 6 (Na)    - [  1.286376430000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.286376430000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.799007658000000 ]  - # 7 (Sc)    - [  3.266867000000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.266867000000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.534341658000000 ]  - # 8 (Sc)    - [  3.266867000000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.266867000000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.534341658000000 ]  - # 9 (Br)    - [ -0.937965512175810, -0.323709308204057, -0.123698652640172 ]    - [ -0.318433648204054, -1.318988677824189, -0.467546769839865 ]    - [ -0.109450313514861, -0.489290388517599, -1.170071602000000 ]  - # 10 (Br)    - [ -0.945676829856761, -0.322885779542960, -0.343058053818595 ]    - [ -0.328161439542958, -1.311277360143239, -0.340899560520228 ]    - [ -0.369012749526366, -0.339431946214841, -1.170071602000000 ]  - # 11 (Br)    - [ -1.501788942967429,  0.007089961338904,  0.466756706458767 ]    - [  0.001814301338904, -0.755165247032571, -0.126647209319637 ]    - [  0.478463063041227, -0.149858442302758, -1.170071602000000 ]  - # 12 (Br)    - [ -0.937965512175810,  0.323709308204057, -0.123698652640172 ]    - [  0.318433648204054, -1.318988677824189,  0.467546769839865 ]    - [ -0.109450313514861,  0.489290388517599, -1.170071602000000 ]  - # 13 (Br)    - [ -1.501788942967429, -0.007089961338904,  0.466756706458767 ]    - [ -0.001814301338904, -0.755165247032571,  0.126647209319637 ]    - [  0.478463063041227,  0.149858442302758, -1.170071602000000 ]  - # 14 (Br)    - [ -0.945676829856761,  0.322885779542961, -0.343058053818595 ]    - [  0.328161439542958, -1.311277360143239,  0.340899560520228 ]    - [ -0.369012749526366,  0.339431946214841, -1.170071602000000 ]  - # 15 (Br)    - [ -0.937965512175810,  0.323709308204057, -0.123698652640172 ]    - [  0.318433648204054, -1.318988677824189,  0.467546769839865 ]    - [ -0.109450313514861,  0.489290388517599, -1.170071602000000 ]  - # 16 (Br)    - [ -1.501788942967429,  0.007089961338904,  0.466756706458767 ]    - [  0.001814301338904, -0.755165247032571, -0.126647209319637 ]    - [  0.478463063041227, -0.149858442302758, -1.170071602000000 ]  - # 17 (Br)    - [ -0.945676829856761, -0.322885779542960, -0.343058053818595 ]    - [ -0.328161439542958, -1.311277360143239, -0.340899560520228 ]    - [ -0.369012749526366, -0.339431946214841, -1.170071602000000 ]  - # 18 (Br)    - [ -0.937965512175810, -0.323709308204057, -0.123698652640172 ]    - [ -0.318433648204054, -1.318988677824189, -0.467546769839865 ]    - [ -0.109450313514861, -0.489290388517599, -1.170071602000000 ]  - # 19 (Br)    - [ -1.501788942967429, -0.007089961338904,  0.466756706458767 ]    - [ -0.001814301338904, -0.755165247032571,  0.126647209319637 ]    - [  0.478463063041227,  0.149858442302758, -1.170071602000000 ]  - # 20 (Br)    - [ -0.945676829856761,  0.322885779542961, -0.343058053818595 ]    - [  0.328161439542958, -1.311277360143239,  0.340899560520228 ]    - [ -0.369012749526366,  0.339431946214841, -1.170071602000000 ]  dielectric_constant:    - [  3.183388729999999, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.183388729999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.295063710000000 ]  unit_conversion_factor: 14.399652displacement_pairs:- atom:    1  displacement:    [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 1  paired_with:  - atom:    1    pair_distance: 0.00000000    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 19, 20, 21, 22, 23, 24 ]  - atom:    2    pair_distance: 7.25573341    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 25, 26, 27, 28, 29, 30 ]  - atom:    3    pair_distance: 7.25573341    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31, 32, 33, 34, 35, 36 ]  - atom:    4    pair_distance: 7.25573341    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 37, 38, 39, 40, 41, 42 ]  - atom:    5    pair_distance: 5.49507279    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 43, 44, 45, 46, 47, 48 ]  - atom:    6    pair_distance: 9.10173018    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 49, 50, 51, 52, 53, 54 ]  - atom:    7    pair_distance: 9.10173018    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 55, 56, 57, 58, 59, 60 ]  - atom:    8    pair_distance: 9.10173018    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 61, 62, 63, 64, 65, 66 ]  - atom:    9    pair_distance: 4.30115211    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 67, 68, 69, 70, 71, 72 ]  - atom:   10    pair_distance: 4.30115211    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73, 74, 75, 76, 77, 78 ]  - atom:   11    pair_distance: 4.30115211    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 79, 80, 81, 82, 83, 84 ]  - atom:   12    pair_distance: 8.43478375    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 85, 86, 87, 88, 89, 90 ]  - atom:   13    pair_distance: 7.70812769    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 91, 92, 93, 94, 95, 96 ]  - atom:   14    pair_distance: 7.70812769    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 97, 98, 99, 100, 101, 102 ]  - atom:   15    pair_distance: 7.70812769    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 103, 104, 105, 106, 107, 108 ]  - atom:   16    pair_distance: 10.58588210    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 109, 110, 111, 112, 113, 114 ]  - atom:   17    pair_distance: 5.60433892    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 115, 116, 117, 118, 119, 120 ]  - atom:   18    pair_distance: 5.60433892    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 121, 122, 123, 124, 125, 126 ]  - atom:   19    pair_distance: 9.16811224    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 127, 128, 129, 130, 131, 132 ]  - atom:   20    pair_distance: 5.60433892    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 133, 134, 135, 136, 137, 138 ]  - atom:   21    pair_distance: 5.00974171    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 139, 140, 141, 142, 143, 144 ]  - atom:   22    pair_distance: 5.00974171    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 145, 146, 147, 148, 149, 150 ]  - atom:   23    pair_distance: 8.81720927    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 151, 152, 153, 154, 155, 156 ]  - atom:   24    pair_distance: 5.00974171    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 157, 158, 159, 160, 161, 162 ]  - atom:   25    pair_distance: 3.72291001    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 163, 164, 165, 166, 167, 168 ]  - atom:   26    pair_distance: 8.15510431    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 169, 170, 171, 172, 173, 174 ]  - atom:   27    pair_distance: 8.15510431    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 175, 176, 177, 178, 179, 180 ]  - atom:   28    pair_distance: 8.15510431    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 181, 182, 183, 184, 185, 186 ]  - atom:   29    pair_distance: 5.00974171    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 187, 188, 189, 190, 191, 192 ]  - atom:   30    pair_distance: 5.00974171    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 193, 194, 195, 196, 197, 198 ]  - 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atom:   73    pair_distance: 6.95227085    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6691, 6692, 6693, 6694, 6695, 6696 ]  - atom:   74    pair_distance: 5.84067166    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6697, 6698, 6699, 6700, 6701, 6702 ]  - atom:   75    pair_distance: 4.17395816    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6703, 6704, 6705, 6706, 6707, 6708 ]  - atom:   76    pair_distance: 7.47308300    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6709, 6710, 6711, 6712, 6713, 6714 ]  - atom:   77    pair_distance: 4.17395816    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6715, 6716, 6717, 6718, 6719, 6720 ]  - atom:   78    pair_distance: 6.95227085    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6721, 6722, 6723, 6724, 6725, 6726 ]  - atom:   79    pair_distance: 5.84067166    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6727, 6728, 6729, 6730, 6731, 6732 ]  - atom:   80    pair_distance: 7.47308300    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6733, 6734, 6735, 6736, 6737, 6738 ]displacement_pair_info:  number_of_singles: 18  number_of_pairs: 6720  duplicated_supercell_ids: # 0 means perfect supercell  - [ 1299, 115 ]  - [ 1779, 116 ]  - [ 2259, 119 ]  - [ 2419, 120 ]  - [ 1300, 595 ]  - [ 1780, 596 ]  - [ 2260, 599 ]  - [ 2420, 600 ]  - [ 1303, 1011 ]  - [ 1783, 1012 ]  - [ 2263, 1015 ]  - [ 2423, 1016 ]  - [ 1304, 1171 ]  - [ 1784, 1172 ]  - [ 2264, 1175 ]  - [ 2424, 1176 ]  - [ 2579, 163 ]  - [ 3059, 164 ]  - [ 2580, 643 ]  - [ 3060, 644 ]  - [ 3859, 211 ]  - [ 4339, 212 ]  - [ 4819, 213 ]  - [ 5299, 214 ]  - [ 5779, 215 ]  - [ 6259, 216 ]  - [ 3860, 691 ]  - [ 4340, 692 ]  - [ 4820, 693 ]  - [ 5300, 694 ]  - [ 5780, 695 ]  - [ 6260, 696 ]  - [ 3863, 1043 ]  - [ 4343, 1044 ]  - [ 4823, 1045 ]  - [ 5303, 1046 ]  - [ 5783, 1047 ]  - [ 6263, 1048 ]  - [ 3864, 1203 ]  - [ 4344, 1204 ]  - [ 4824, 1205 ]  - [ 5304, 1206 ]  - [ 5784, 1207 ]  - [ 6264, 1208 ]  - [ 2675, 1443 ]  - [ 3155, 1444 ]  - [ 3571, 1447 ]  - [ 3731, 1448 ]  - [ 2676, 1923 ]  - [ 3156, 1924 ]  - [ 3572, 1927 ]  - [ 3732, 1928 ]  - [ 2679, 2307 ]  - [ 3159, 2308 ]  - [ 3575, 2311 ]  - [ 3735, 2312 ]  - [ 2680, 2467 ]  - [ 3160, 2468 ]  - [ 3576, 2471 ]  - [ 3736, 2472 ]  - [ 3955, 1491 ]  - [ 4435, 1492 ]  - [ 4915, 1493 ]  - [ 5395, 1494 ]  - [ 5875, 1495 ]  - [ 6355, 1496 ]  - [ 3956, 1971 ]  - [ 4436, 1972 ]  - [ 4916, 1973 ]  - [ 5396, 1974 ]  - [ 5876, 1975 ]  - [ 6356, 1976 ]  - [ 3959, 2323 ]  - [ 4439, 2324 ]  - [ 4919, 2325 ]  - [ 5399, 2326 ]  - [ 5879, 2327 ]  - [ 6359, 2328 ]  - [ 3960, 2483 ]  - [ 4440, 2484 ]  - [ 4920, 2485 ]  - [ 5400, 2486 ]  - [ 5880, 2487 ]  - [ 6360, 2488 ]  - [ 4003, 2771 ]  - [ 4483, 2772 ]  - [ 4963, 2773 ]  - [ 5443, 2774 ]  - [ 5923, 2775 ]  - [ 6403, 2776 ]  - [ 4004, 3251 ]  - [ 4484, 3252 ]  - [ 4964, 3253 ]  - [ 5444, 3254 ]  - [ 5924, 3255 ]  - [ 6404, 3256 ]  - [ 4007, 3603 ]  - [ 4487, 3604 ]  - [ 4967, 3605 ]  - [ 5447, 3606 ]  - [ 5927, 3607 ]  - [ 6407, 3608 ]  - [ 4008, 3763 ]  - [ 4488, 3764 ]  - [ 4968, 3765 ]  - [ 5448, 3766 ]  - [ 5928, 3767 ]  - [ 6408, 3768 ]  - [ 500, 0 ]  - [ 20, 0 ]  - [ 499, 0 ]  - [ 19, 0 ]  - [ 1876, 0 ]  - [ 1396, 0 ]  - [ 1875, 0 ]  - [ 1395, 0 ]  - [ 3204, 0 ]  - [ 2724, 0 ]  - [ 3203, 0 ]  - [ 2723, 0 ]  - [ 4532, 0 ]  - [ 4052, 0 ]  - [ 5492, 0 ]  - [ 5012, 0 ]  - [ 6452, 0 ]  - [ 5972, 0 ]  - [ 4531, 0 ]  - [ 4051, 0 ]  - [ 5491, 0 ]  - [ 5011, 0 ]  - [ 6451, 0 ]  - [ 5971, 0 ]  - [ 4534, 0 ]  - [ 4054, 0 ]  - [ 5494, 0 ]  - [ 5014, 0 ]  - [ 6454, 0 ]  - [ 5974, 0 ]  - [ 4533, 0 ]  - [ 4053, 0 ]  - [ 5493, 0 ]  - [ 5013, 0 ]  - [ 6453, 0 ]  - [ 5973, 0 ]  - [ 4536, 0 ]  - [ 4056, 0 ]  - [ 5496, 0 ]  - [ 5016, 0 ]  - [ 6456, 0 ]  - [ 5976, 0 ]  - [ 4535, 0 ]  - [ 4055, 0 ]  - [ 5495, 0 ]  - [ 5015, 0 ]  - [ 6455, 0 ]  - [ 5975, 0 ]