# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/49ff101b-8a1f-48d5-8cb0-b0f2ae4b186b/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 Li5Br2N / Immm (71) / materials id 29025](https://mdr.nims.go.jp/datasets/c264e2b8-dbc3-4241-aaa5-78e562b080fa)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Immm"  number: 71  Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.935875545000000,     2.983099640000000,     5.804554595000001 ] # a  - [     1.935875545000000,    -2.983099640000000,     5.804554595000001 ] # b  - [     1.935875545000000,     2.983099640000000,    -5.804554595000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.902327118578135,  0.120464418791796,  0.781862699786339 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.097672881421865,  0.879535581208204,  0.218137300213661 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.661398280994543,  0.879535581208204,  0.781862699786339 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.338601719005457,  0.120464418791796,  0.218137300213661 ]    mass: 6.941000  - symbol: N # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: Br # 7    coordinates: [  0.325757963022639,  0.325757963022639,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.674242036977361,  0.674242036977361,  0.000000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.167610894820798,     0.086139253549393 ] # a*  - [     0.258281066306874,     0.000000000000000,     0.086139253549393 ] # b*  - [     0.258281066306874,     0.167610894820798,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.871751090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.966199280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.609109190000002 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.781862699786339,  0.120464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.718137300213661,  0.379535581208204 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.281862699786339,  0.379535581208204 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.218137300213661,  0.120464418791796 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.281862699786339,  0.620464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.218137300213661,  0.879535581208204 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.781862699786339,  0.879535581208204 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.718137300213661,  0.620464418791796 ]    mass: 6.941000    reduced_to: 5  - symbol: N # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 11  - symbol: Br # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.325757963022639 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.174242036977361 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.825757963022639 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.674242036977361 ]    mass: 79.904000    reduced_to: 14supercell:  lattice:  - [    11.615253270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.932398559999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.609109190000002 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.390931349893170,  0.120464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333333333333,  0.390931349893170,  0.120464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.666666666666667,  0.390931349893170,  0.120464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.890931349893169,  0.120464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.333333333333333,  0.890931349893169,  0.120464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.666666666666667,  0.890931349893169,  0.120464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.166666666666667,  0.359068650106830,  0.379535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.359068650106830,  0.379535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.833333333333333,  0.359068650106830,  0.379535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 10    coordinates: [  0.166666666666667,  0.859068650106831,  0.379535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.859068650106831,  0.379535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 12    coordinates: [  0.833333333333333,  0.859068650106831,  0.379535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 13    coordinates: [  0.166666666666667,  0.140931349893169,  0.379535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.140931349893169,  0.379535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.833333333333333,  0.140931349893169,  0.379535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 16    coordinates: [  0.166666666666667,  0.640931349893169,  0.379535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 17    coordinates: [  0.500000000000000,  0.640931349893169,  0.379535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 18    coordinates: [  0.833333333333333,  0.640931349893169,  0.379535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 19    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.109068650106831,  0.120464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.333333333333333,  0.109068650106831,  0.120464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 27    coordinates: [  0.666666666666667,  0.109068650106831,  0.120464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 28    coordinates: [  0.000000000000000,  0.609068650106831,  0.120464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 29    coordinates: [  0.333333333333333,  0.609068650106831,  0.120464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 30    coordinates: [  0.666666666666667,  0.609068650106831,  0.120464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 31    coordinates: [  0.166666666666667,  0.140931349893169,  0.620464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 32    coordinates: [  0.500000000000000,  0.140931349893169,  0.620464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 33    coordinates: [  0.833333333333333,  0.140931349893169,  0.620464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 34    coordinates: [  0.166666666666667,  0.640931349893169,  0.620464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 35    coordinates: [  0.500000000000000,  0.640931349893169,  0.620464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 36    coordinates: [  0.833333333333333,  0.640931349893169,  0.620464418791796 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 37    coordinates: [  0.000000000000000,  0.109068650106831,  0.879535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 38    coordinates: [  0.333333333333333,  0.109068650106831,  0.879535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 39    coordinates: [  0.666666666666667,  0.109068650106831,  0.879535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 40    coordinates: [  0.000000000000000,  0.609068650106831,  0.879535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 41    coordinates: [  0.333333333333333,  0.609068650106831,  0.879535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 42    coordinates: [  0.666666666666667,  0.609068650106831,  0.879535581208204 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 43    coordinates: [  0.000000000000000,  0.390931349893170,  0.879535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 44    coordinates: [  0.333333333333333,  0.390931349893170,  0.879535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 45    coordinates: [  0.666666666666667,  0.390931349893170,  0.879535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 46    coordinates: [  0.000000000000000,  0.890931349893169,  0.879535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 47    coordinates: [  0.333333333333333,  0.890931349893169,  0.879535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 48    coordinates: [  0.666666666666667,  0.890931349893169,  0.879535581208204 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 50    coordinates: [  0.333333333333333,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 51    coordinates: [  0.666666666666667,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 52    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 53    coordinates: [  0.333333333333333,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 54    coordinates: [  0.666666666666667,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 55    coordinates: [  0.166666666666667,  0.359068650106830,  0.620464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 56    coordinates: [  0.500000000000000,  0.359068650106830,  0.620464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 57    coordinates: [  0.833333333333333,  0.359068650106830,  0.620464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 58    coordinates: [  0.166666666666667,  0.859068650106831,  0.620464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 59    coordinates: [  0.500000000000000,  0.859068650106831,  0.620464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 60    coordinates: [  0.833333333333333,  0.859068650106831,  0.620464418791796 ]    mass: 6.941000    reduced_to: 25  - symbol: N # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N # 62    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N # 63    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N # 64    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N # 65    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N # 66    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N # 67    coordinates: [  0.166666666666667,  0.250000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N # 68    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N # 69    coordinates: [  0.833333333333333,  0.250000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N # 70    coordinates: [  0.166666666666667,  0.750000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N # 71    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N # 72    coordinates: [  0.833333333333333,  0.750000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: Br # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.325757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.325757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.325757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.325757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.325757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.325757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.166666666666667,  0.250000000000000,  0.174242036977361 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 80    coordinates: [  0.500000000000000,  0.250000000000000,  0.174242036977361 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 81    coordinates: [  0.833333333333333,  0.250000000000000,  0.174242036977361 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 82    coordinates: [  0.166666666666667,  0.750000000000000,  0.174242036977361 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 83    coordinates: [  0.500000000000000,  0.750000000000000,  0.174242036977361 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 84    coordinates: [  0.833333333333333,  0.750000000000000,  0.174242036977361 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 85    coordinates: [  0.166666666666667,  0.250000000000000,  0.825757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.825757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 87    coordinates: [  0.833333333333333,  0.250000000000000,  0.825757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 88    coordinates: [  0.166666666666667,  0.750000000000000,  0.825757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 89    coordinates: [  0.500000000000000,  0.750000000000000,  0.825757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 90    coordinates: [  0.833333333333333,  0.750000000000000,  0.825757963022639 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.674242036977361 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.674242036977361 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.674242036977361 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.674242036977361 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 95    coordinates: [  0.333333333333333,  0.500000000000000,  0.674242036977361 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 96    coordinates: [  0.666666666666667,  0.500000000000000,  0.674242036977361 ]    mass: 79.904000    reduced_to: 79nac:  born_effective_charge:  - # 1 (Li)    - [  0.969295230000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.010559718750000, -0.086839830000000 ]    - [  0.000000000000000, -0.141480010000000,  0.966062098750000 ]  - # 2 (Li)    - [  0.969295230000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.010559718750000, -0.086839830000000 ]    - [  0.000000000000000, -0.141480010000000,  0.966062098750000 ]  - # 3 (Li)    - [  0.969295230000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.010559718750000,  0.086839830000000 ]    - [  0.000000000000000,  0.141480010000000,  0.966062098750000 ]  - # 4 (Li)    - [  1.002318230000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  0.761143558750000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.628574668750000 ]  - # 5 (Li)    - [  0.969295230000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.010559718750000,  0.086839830000000 ]    - [  0.000000000000000,  0.141480010000000,  0.966062098750000 ]  - # 6 (N)    - [ -2.283072489999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.162945251250000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -2.321903361250000 ]  - # 7 (Br)    - [ -1.298213330000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.320218591250000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.085459851250000 ]  - # 8 (Br)    - [ -1.298213330000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.320218591250000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.085459851250000 ]  dielectric_constant:    - [  3.917440690000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.937913760000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.823637479999999 ]  unit_conversion_factor: 14.399652displacement_pairs:- atom:    1  displacement:    [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 1  paired_with:  - atom:    1    pair_distance: 0.00000000    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 25, 26, 27, 28, 29, 30 ]  - atom:    2    pair_distance: 3.87175109    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31, 32, 33, 34, 35, 36 ]  - atom:    3    pair_distance: 3.87175109    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 37, 38, 39, 40, 41, 42 ]  - atom:    4    pair_distance: 5.96619928    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 43, 44, 45, 46, 47, 48 ]  - atom:    5    pair_distance: 7.11238289    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 49, 50, 51, 52, 53, 54 ]  - atom:    6    pair_distance: 7.11238289    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 55, 56, 57, 58, 59, 60 ]  - atom:    7    pair_distance: 3.59690631    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 61, 62, 63, 64, 65, 66 ]  - atom:    8    pair_distance: 6.55123256    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 67, 68, 69, 70, 71, 72 ]  - atom:    9    pair_distance: 3.59690631    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73, 74, 75, 76, 77, 78 ]  - atom:   10    pair_distance: 6.63299251    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 79, 80, 81, 82, 83, 84 ]  - atom:   11    pair_distance: 8.60101753    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 85, 86, 87, 88, 89, 90 ]  - atom:   12    pair_distance: 6.63299251    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 91, 92, 93, 94, 95, 96 ]  - atom:   13    pair_distance: 4.65747438    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 97, 98, 99, 100, 101, 102 ]  - atom:   14    pair_distance: 7.18839207    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 103, 104, 105, 106, 107, 108 ]  - atom:   15    pair_distance: 4.65747438    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 109, 110, 111, 112, 113, 114 ]  - atom:   16    pair_distance: 4.65747438    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 115, 116, 117, 118, 119, 120 ]  - atom:   17    pair_distance: 7.18839207    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 121, 122, 123, 124, 125, 126 ]  - atom:   18    pair_distance: 4.65747438    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 127, 128, 129, 130, 131, 132 ]  - atom:   19    pair_distance: 5.24053943    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 133, 134, 135, 136, 137, 138 ]  - atom:   20    pair_distance: 7.57919300    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 139, 140, 141, 142, 143, 144 ]  - atom:   21    pair_distance: 5.24053943    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 145, 146, 147, 148, 149, 150 ]  - atom:   22    pair_distance: 2.71976965    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 151, 152, 153, 154, 155, 156 ]  - atom:   23    pair_distance: 6.11375989    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 157, 158, 159, 160, 161, 162 ]  - atom:   24    pair_distance: 2.71976965    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 163, 164, 165, 166, 167, 168 ]  - atom:   25    pair_distance: 3.36329807    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 169, 170, 171, 172, 173, 174 ]  - atom:   26    pair_distance: 5.12857002    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 175, 176, 177, 178, 179, 180 ]  - atom:   27    pair_distance: 5.12857002    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 181, 182, 183, 184, 185, 186 ]  - atom:   28    pair_distance: 2.60290121    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 187, 188, 189, 190, 191, 192 ]  - atom:   29    pair_distance: 4.66535649    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 193, 194, 195, 196, 197, 198 ]  - atom:   30    pair_distance: 4.66535649    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 199, 200, 201, 202, 203, 204 ]  - atom:   31    pair_distance: 6.80730135    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 205, 206, 207, 208, 209, 210 ]  - atom:   32    pair_distance: 8.73614701    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 211, 212, 213, 214, 215, 216 ]  - atom:   33    pair_distance: 6.80730135    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 217, 218, 219, 220, 221, 222 ]  - atom:   34    pair_distance: 6.80730135    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 223, 224, 225, 226, 227, 228 ]  - atom:   35    pair_distance: 8.73614701    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 229, 230, 231, 232, 233, 234 ]  - atom:   36    pair_distance: 6.80730135    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 235, 236, 237, 238, 239, 240 ]  - atom:   37    pair_distance: 4.37433544    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 241, 242, 243, 244, 245, 246 ]  - atom:   38    pair_distance: 5.84168358    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 247, 248, 249, 250, 251, 252 ]  - atom:   39    pair_distance: 5.84168358    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 253, 254, 255, 256, 257, 258 ]  - atom:   40    pair_distance: 3.82075010    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 259, 260, 261, 262, 263, 264 ]  - atom:   41    pair_distance: 5.43953930    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 265, 266, 267, 268, 269, 270 ]  - atom:   42    pair_distance: 5.43953930    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 271, 272, 273, 274, 275, 276 ]  - atom:   43    pair_distance: 2.79696918    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 277, 278, 279, 280, 281, 282 ]  - 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atom:   32    pair_distance: 6.94705862    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5939, 5940, 5941, 5942 ]  - atom:   34    pair_distance: 5.81464855    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5943, 5944, 5945, 5946, 5947, 5948 ]  - atom:   35    pair_distance: 7.98693000    displacements:    - 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[  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5957, 5958, 5959, 5960, 5961, 5962 ]  - atom:   40    pair_distance: 6.97099790    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5963, 5964, 5965, 5966 ]  - atom:   41    pair_distance: 7.97403714    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5967, 5968, 5969, 5970, 5971, 5972 ]  - atom:   49    pair_distance: 3.60424505    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5973, 5974, 5975, 5976 ]  - atom:   50    pair_distance: 5.28971066    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5977, 5978, 5979, 5980, 5981, 5982 ]  - atom:   61    pair_distance: 3.78175976    displacements:    - [  0.0057219547395147,  0.0058781881812699,  0.0057189280170784 ]    - [ -0.0057219547395147, -0.0058781881812699, -0.0057189280170784 ]    displacement_ids: [ 5983, 5984 ]  - atom:   62    pair_distance: 5.41222352    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5985, 5986, 5987, 5988 ]  - atom:   64    pair_distance: 7.06379790    displacements:    - [  0.0057219547395147,  0.0058781881812699,  0.0057189280170784 ]    - [ -0.0057219547395147, -0.0058781881812699, -0.0057189280170784 ]    displacement_ids: [ 5989, 5990 ]  - atom:   65    pair_distance: 8.05529002    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5991, 5992, 5993, 5994 ]  - atom:   67    pair_distance: 4.09123411    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5995, 5996, 5997, 5998, 5999, 6000 ]  - atom:   68    pair_distance: 6.83513786    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6001, 6002, 6003, 6004 ]  - atom:   73    pair_distance: 0.00000000    displacements:    - [  0.0057219547395147,  0.0058781881812699,  0.0057189280170784 ]    - [ -0.0057219547395147, -0.0058781881812699, -0.0057189280170784 ]    displacement_ids: [ 6005, 6006 ]  - atom:   74    pair_distance: 3.87175109    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6007, 6008, 6009, 6010 ]  - atom:   76    pair_distance: 5.96619928    displacements:    - [  0.0057219547395147,  0.0058781881812699,  0.0057189280170784 ]    - [ -0.0057219547395147, -0.0058781881812699, -0.0057189280170784 ]    displacement_ids: [ 6011, 6012 ]  - atom:   77    pair_distance: 7.11238289    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6013, 6014, 6015, 6016 ]  - atom:   79    pair_distance: 3.96742425    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6017, 6018, 6019, 6020, 6021, 6022 ]  - atom:   80    pair_distance: 6.76175778    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6023, 6024, 6025, 6026 ]  - atom:   85    pair_distance: 6.80730135    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6027, 6028, 6029, 6030, 6031, 6032 ]  - atom:   86    pair_distance: 8.73614701    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6033, 6034, 6035, 6036 ]  - atom:   91    pair_distance: 4.04558967    displacements:    - [  0.0057219547395147,  0.0058781881812699,  0.0057189280170784 ]    - [ -0.0057219547395147, -0.0058781881812699, -0.0057189280170784 ]    displacement_ids: [ 6037, 6038 ]  - atom:   92    pair_distance: 5.59975466    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6039, 6040, 6041, 6042 ]  - atom:   94    pair_distance: 7.20849010    displacements:    - [  0.0057219547395147,  0.0058781881812699,  0.0057189280170784 ]    - [ -0.0057219547395147, -0.0058781881812699, -0.0057189280170784 ]    displacement_ids: [ 6043, 6044 ]  - atom:   95    pair_distance: 8.18246822    displacements:    - [  0.0069752004157039,  0.0071656527379412,  0.0000000000000000 ]    - [ -0.0069752004157039, -0.0071656527379412,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6045, 6046, 6047, 6048 ]displacement_pair_info:  number_of_singles: 24  number_of_pairs: 6024  duplicated_supercell_ids: # 0 means perfect supercell  - [ 2457, 133 ]  - [ 2619, 134 ]  - [ 2781, 135 ]  - [ 2949, 136 ]  - [ 3117, 137 ]  - [ 3285, 138 ]  - [ 2458, 709 ]  - [ 2620, 710 ]  - [ 2782, 711 ]  - [ 2950, 712 ]  - [ 3118, 713 ]  - [ 3286, 714 ]  - [ 2459, 1237 ]  - [ 2621, 1238 ]  - [ 2783, 1239 ]  - [ 2951, 1240 ]  - [ 3119, 1241 ]  - [ 3287, 1242 ]  - [ 2460, 1557 ]  - [ 2622, 1558 ]  - [ 2784, 1559 ]  - [ 2952, 1560 ]  - [ 3120, 1561 ]  - [ 3288, 1562 ]  - [ 2461, 1877 ]  - [ 2623, 1878 ]  - [ 2785, 1879 ]  - [ 2953, 1880 ]  - [ 3121, 1881 ]  - [ 3289, 1882 ]  - [ 2462, 2197 ]  - [ 2624, 2198 ]  - [ 2786, 2199 ]  - [ 2954, 2200 ]  - [ 3122, 2201 ]  - [ 3290, 2202 ]  - [ 3453, 385 ]  - [ 3615, 386 ]  - [ 3454, 961 ]  - [ 3616, 962 ]  - [ 4115, 2019 ]  - [ 4283, 2020 ]  - [ 4116, 2339 ]  - [ 4284, 2340 ]  - [ 4449, 457 ]  - [ 4761, 458 ]  - [ 4450, 1033 ]  - [ 4762, 1034 ]  - [ 5715, 2059 ]  - [ 5883, 2060 ]  - [ 5716, 2379 ]  - [ 5884, 2380 ]  - [ 3839, 2887 ]  - [ 4007, 2888 ]  - [ 3840, 3055 ]  - [ 4008, 3056 ]  - [ 4155, 3221 ]  - [ 4323, 3222 ]  - [ 4156, 3389 ]  - [ 4324, 3390 ]  - [ 5135, 2911 ]  - [ 5455, 2912 ]  - [ 5136, 3079 ]  - [ 5456, 3080 ]  - [ 5755, 3243 ]  - [ 5923, 3244 ]  - [ 5756, 3411 ]  - [ 5924, 3412 ]  - [ 602, 0 ]  - [ 26, 0 ]  - [ 601, 0 ]  - [ 25, 0 ]  - [ 2140, 0 ]  - [ 1820, 0 ]  - [ 2139, 0 ]  - [ 1819, 0 ]