# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/06af7ef3-4425-415e-a90f-796384b9e23a/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 Cs2PtC2 / P-3m1 (164) / materials id 505825](https://mdr.nims.go.jp/datasets/df016135-981e-4a12-9ab2-be332cae9718)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     5.582993398458104,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.791496699229052,     4.835014112225535,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.215805670000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.333333333333333,  0.666666666666667,  0.269829387894823 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.666666666666667,  0.333333333333333,  0.730170612105177 ]    mass: 132.905452  - symbol: Pt # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: C # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.377985703740092 ]    mass: 12.010700  - symbol: C # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.622014296259908 ]    mass: 12.010700  reciprocal_lattice: # without 2pi  - [     0.179115382847520,     0.103412314503019,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.206824629006037,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.191724934414591 ] # c*unit_cell:  lattice:  - [     5.582993398458104,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.791496699229052,     4.835014112225535,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.215805670000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.333333333333333,  0.666666666666667,  0.269829387894823 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.666666666666667,  0.333333333333333,  0.730170612105177 ]    mass: 132.905452    reduced_to: 2  - symbol: Pt # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 3  - symbol: C # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.377985703740092 ]    mass: 12.010700    reduced_to: 4  - symbol: C # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.622014296259908 ]    mass: 12.010700    reduced_to: 5supercell:  lattice:  - [    16.748980195374312,     0.000000000000000,     0.000000000000000 ] # a  - [    -8.374490097687156,    14.505042336676604,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.647417010000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.111111111111111,  0.222222222222222,  0.089943129298274 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.444444444444444,  0.222222222222222,  0.089943129298274 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.777777777777778,  0.222222222222222,  0.089943129298274 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.111111111111111,  0.555555555555556,  0.089943129298274 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 5    coordinates: [  0.444444444444444,  0.555555555555556,  0.089943129298274 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.777777777777778,  0.555555555555556,  0.089943129298274 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 7    coordinates: [  0.111111111111111,  0.888888888888889,  0.089943129298274 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.444444444444444,  0.888888888888889,  0.089943129298274 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 9    coordinates: [  0.777777777777778,  0.888888888888889,  0.089943129298274 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 10    coordinates: [  0.111111111111111,  0.222222222222222,  0.423276462631608 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 11    coordinates: [  0.444444444444444,  0.222222222222222,  0.423276462631608 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 12    coordinates: [  0.777777777777778,  0.222222222222222,  0.423276462631608 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 13    coordinates: [  0.111111111111111,  0.555555555555556,  0.423276462631608 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 14    coordinates: [  0.444444444444444,  0.555555555555556,  0.423276462631608 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 15    coordinates: [  0.777777777777778,  0.555555555555556,  0.423276462631608 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 16    coordinates: [  0.111111111111111,  0.888888888888889,  0.423276462631608 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 17    coordinates: [  0.444444444444444,  0.888888888888889,  0.423276462631608 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 18    coordinates: [  0.777777777777778,  0.888888888888889,  0.423276462631608 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 19    coordinates: [  0.111111111111111,  0.222222222222222,  0.756609795964941 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 20    coordinates: [  0.444444444444444,  0.222222222222222,  0.756609795964941 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 21    coordinates: [  0.777777777777778,  0.222222222222222,  0.756609795964941 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 22    coordinates: [  0.111111111111111,  0.555555555555556,  0.756609795964941 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 23    coordinates: [  0.444444444444444,  0.555555555555556,  0.756609795964941 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 24    coordinates: [  0.777777777777778,  0.555555555555556,  0.756609795964941 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 25    coordinates: [  0.111111111111111,  0.888888888888889,  0.756609795964941 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 26    coordinates: [  0.444444444444444,  0.888888888888889,  0.756609795964941 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 27    coordinates: [  0.777777777777778,  0.888888888888889,  0.756609795964941 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 28    coordinates: [  0.222222222222222,  0.111111111111111,  0.243390204035059 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 29    coordinates: [  0.555555555555556,  0.111111111111111,  0.243390204035059 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 30    coordinates: [  0.888888888888889,  0.111111111111111,  0.243390204035059 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 31    coordinates: [  0.222222222222222,  0.444444444444444,  0.243390204035059 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 32    coordinates: [  0.555555555555556,  0.444444444444444,  0.243390204035059 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 33    coordinates: [  0.888888888888889,  0.444444444444444,  0.243390204035059 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 34    coordinates: [  0.222222222222222,  0.777777777777778,  0.243390204035059 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 35    coordinates: [  0.555555555555556,  0.777777777777778,  0.243390204035059 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 36    coordinates: [  0.888888888888889,  0.777777777777778,  0.243390204035059 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 37    coordinates: [  0.222222222222222,  0.111111111111111,  0.576723537368392 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 38    coordinates: [  0.555555555555556,  0.111111111111111,  0.576723537368392 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 39    coordinates: [  0.888888888888889,  0.111111111111111,  0.576723537368392 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 40    coordinates: [  0.222222222222222,  0.444444444444444,  0.576723537368392 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 41    coordinates: [  0.555555555555556,  0.444444444444444,  0.576723537368392 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 42    coordinates: [  0.888888888888889,  0.444444444444444,  0.576723537368392 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 43    coordinates: [  0.222222222222222,  0.777777777777778,  0.576723537368392 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 44    coordinates: [  0.555555555555556,  0.777777777777778,  0.576723537368392 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 45    coordinates: [  0.888888888888889,  0.777777777777778,  0.576723537368392 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 46    coordinates: [  0.222222222222222,  0.111111111111111,  0.910056870701726 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 47    coordinates: [  0.555555555555556,  0.111111111111111,  0.910056870701726 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 48    coordinates: [  0.888888888888889,  0.111111111111111,  0.910056870701726 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 49    coordinates: [  0.222222222222222,  0.444444444444444,  0.910056870701726 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 50    coordinates: [  0.555555555555556,  0.444444444444444,  0.910056870701726 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 51    coordinates: [  0.888888888888889,  0.444444444444444,  0.910056870701726 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 52    coordinates: [  0.222222222222222,  0.777777777777778,  0.910056870701726 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 53    coordinates: [  0.555555555555556,  0.777777777777778,  0.910056870701726 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 54    coordinates: [  0.888888888888889,  0.777777777777778,  0.910056870701726 ]    mass: 132.905452    reduced_to: 28  - symbol: Pt # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 195.084000    reduced_to: 55  - symbol: Pt # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 195.084000    reduced_to: 55  - symbol: C # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.125995234580031 ]    mass: 12.010700    reduced_to: 82  - symbol: C # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.125995234580031 ]    mass: 12.010700    reduced_to: 82  - 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symbol: C # 132    coordinates: [  0.666666666666667,  0.333333333333333,  0.874004765419969 ]    mass: 12.010700    reduced_to: 109  - symbol: C # 133    coordinates: [  0.000000000000000,  0.666666666666667,  0.874004765419969 ]    mass: 12.010700    reduced_to: 109  - symbol: C # 134    coordinates: [  0.333333333333333,  0.666666666666667,  0.874004765419969 ]    mass: 12.010700    reduced_to: 109  - symbol: C # 135    coordinates: [  0.666666666666667,  0.666666666666667,  0.874004765419969 ]    mass: 12.010700    reduced_to: 109nac:  born_effective_charge:  - # 1 (Cs)    - [  1.400714840000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.400714840000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.317403488000000 ]  - # 2 (Cs)    - [  1.400714840000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.400714840000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.317403488000000 ]  - # 3 (Pt)    - [ -1.350815680000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.350815680000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -4.745871692000001 ]  - # 4 (C)    - [ -0.725307000000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -0.725307000000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.055532358000000 ]  - # 5 (C)    - [ -0.725307000000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -0.725307000000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.055532358000000 ]  dielectric_constant:    - [  4.076646470000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  4.076646470000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, 22.398758140000009 ]  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: [ 13, 14, 15, 16, 17, 18 ]  - atom:    2    pair_distance: 5.58299340    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:    3    pair_distance: 5.58299340    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:    4    pair_distance: 5.58299340    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:    5    pair_distance: 5.58299340    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:    6    pair_distance: 9.67002822    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:    7    pair_distance: 5.58299340    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:    8    pair_distance: 9.67002822    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:    9    pair_distance: 5.58299340    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:   10    pair_distance: 5.21580567    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:   11    pair_distance: 7.64031701    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:   12    pair_distance: 7.64031701    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:   13    pair_distance: 7.64031701    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:   14    pair_distance: 7.64031701    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:   15    pair_distance: 10.98699571    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:   16    pair_distance: 7.64031701    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:   17    pair_distance: 10.98699571    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:   18    pair_distance: 7.64031701    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:   19    pair_distance: 5.21580567    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:   20    pair_distance: 7.64031701    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:   21    pair_distance: 7.64031701    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:   22    pair_distance: 7.64031701    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:   23    pair_distance: 7.64031701    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:   24    pair_distance: 10.98699571    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:   25    pair_distance: 7.64031701    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:   26    pair_distance: 10.98699571    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:   27    pair_distance: 7.64031701    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:   28    pair_distance: 4.01932598    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:   29    pair_distance: 8.85971850    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:   30    pair_distance: 4.01932598    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:   31    pair_distance: 4.01932598    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 ]  - atom:   32    pair_distance: 6.87930204    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: [ 199, 200, 201, 202, 203, 204 ]  - atom:   33    pair_distance: 6.87930204    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: [ 205, 206, 207, 208, 209, 210 ]  - atom:   34    pair_distance: 8.85971850    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: [ 211, 212, 213, 214, 215, 216 ]  - 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atom:   37    pair_distance: 7.75441753    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5011, 5012, 5013, 5014 ]  - atom:   38    pair_distance: 11.06664456    displacements:    - [ -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: [ 5015, 5016, 5017, 5018 ]  - atom:   40    pair_distance: 9.55514555    displacements:    - [ -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: [ 5019, 5020, 5021, 5022 ]  - atom:   46    pair_distance: 4.66977006    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 5023, 5024, 5025, 5026 ]  - atom:   47    pair_distance: 9.17313376    displacements:    - [ -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: [ 5027, 5028, 5029, 5030 ]  - atom:   49    pair_distance: 7.27850038    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - 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atom:   60    pair_distance: 9.86895425    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5043, 5044 ]  - atom:   62    pair_distance: 9.86895425    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5045, 5046 ]  - atom:   64    pair_distance: 3.24430569    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5047, 5048 ]  - atom:   65    pair_distance: 6.45719248    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: [ 5049, 5050, 5051, 5052, 5053, 5054 ]  - atom:   69    pair_distance: 10.19975320    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5055, 5056 ]  - atom:   71    pair_distance: 10.19975320    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5057, 5058 ]  - atom:   73    pair_distance: 7.18730565    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5059, 5060 ]  - atom:   74    pair_distance: 9.10094378    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: [ 5061, 5062, 5063, 5064, 5065, 5066 ]  - atom:   78    pair_distance: 12.04851893    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5067, 5068 ]  - atom:   80    pair_distance: 12.04851893    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5069, 5070 ]  - atom:   82    pair_distance: 0.00000000    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5071, 5072 ]  - atom:   83    pair_distance: 5.58299340    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: [ 5073, 5074, 5075, 5076, 5077, 5078 ]  - atom:   87    pair_distance: 9.67002822    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5079, 5080 ]  - atom:   89    pair_distance: 9.67002822    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5081, 5082 ]  - atom:   91    pair_distance: 5.21580567    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5083, 5084 ]  - atom:   92    pair_distance: 7.64031701    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: [ 5085, 5086, 5087, 5088, 5089, 5090 ]  - atom:   96    pair_distance: 10.98699571    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5091, 5092 ]  - atom:   98    pair_distance: 10.98699571    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5093, 5094 ]  - atom:  100    pair_distance: 5.21580567    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5095, 5096 ]  - atom:  101    pair_distance: 7.64031701    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: [ 5097, 5098, 5099, 5100, 5101, 5102 ]  - atom:  105    pair_distance: 10.98699571    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5103, 5104 ]  - atom:  107    pair_distance: 10.98699571    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5105, 5106 ]  - atom:  109    pair_distance: 1.27280572    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5107, 5108 ]  - atom:  110    pair_distance: 5.72624220    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: [ 5109, 5110, 5111, 5112, 5113, 5114 ]  - atom:  114    pair_distance: 9.75343428    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5115, 5116 ]  - atom:  116    pair_distance: 9.75343428    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5117, 5118 ]  - atom:  118    pair_distance: 6.48861139    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5119, 5120 ]  - atom:  119    pair_distance: 8.55990029    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: [ 5121, 5122, 5123, 5124, 5125, 5126 ]  - atom:  123    pair_distance: 11.64523609    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5127, 5128 ]  - atom:  125    pair_distance: 11.64523609    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5129, 5130 ]  - atom:  127    pair_distance: 3.94299995    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5131, 5132 ]  - atom:  128    pair_distance: 6.83498822    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: [ 5133, 5134, 5135, 5136, 5137, 5138 ]  - atom:  132    pair_distance: 10.44302133    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5139, 5140 ]  - atom:  134    pair_distance: 10.44302133    displacements:    - [  0.0073072797741603,  0.0000000000000000,  0.0068266875058221 ]    - [ -0.0073072797741603,  0.0000000000000000, -0.0068266875058221 ]    displacement_ids: [ 5141, 5142 ]displacement_pair_info:  number_of_singles: 12  number_of_pairs: 5130  duplicated_supercell_ids: # 0 means perfect supercell  - [ 1993, 337 ]  - [ 2398, 338 ]  - [ 1994, 1147 ]  - [ 2399, 1148 ]  - [ 2805, 1707 ]  - [ 2985, 1708 ]  - [ 2806, 1887 ]  - [ 2986, 1888 ]  - [ 3163, 499 ]  - [ 3973, 500 ]  - [ 3164, 1309 ]  - [ 3974, 1310 ]  - [ 4785, 1743 ]  - [ 4965, 1744 ]  - [ 4786, 1923 ]  - [ 4966, 1924 ]  - [ 3487, 2236 ]  - [ 4297, 2237 ]  - [ 3488, 2641 ]  - [ 4298, 2642 ]  - [ 824, 0 ]  - [ 14, 0 ]  - [ 823, 0 ]  - [ 13, 0 ]  - [ 4460, 0 ]  - [ 3650, 0 ]  - [ 4459, 0 ]  - [ 3649, 0 ]