# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ded6e8b2-5914-4084-8b13-bb7da7e91fd1/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 CdIn2O4 / Fd-3m (227) / materials id 19803](https://mdr.nims.go.jp/datasets/82861649-eb48-47bc-b921-5070fc850380)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.603906465000000,     4.603906465000000 ] # a  - [     4.603906465000000,     0.000000000000000,     4.603906465000000 ] # b  - [     4.603906465000000,     4.603906465000000,     0.000000000000000 ] # c  points:  - symbol: O # 1    coordinates: [  0.362068348978537,  0.362068348978537,  0.362068348978537 ]    mass: 15.999400  - symbol: O # 2    coordinates: [  0.887931651021463,  0.887931651021463,  0.336205046935611 ]    mass: 15.999400  - symbol: O # 3    coordinates: [  0.887931651021463,  0.336205046935611,  0.887931651021463 ]    mass: 15.999400  - symbol: O # 4    coordinates: [  0.336205046935611,  0.887931651021463,  0.887931651021463 ]    mass: 15.999400  - symbol: O # 5    coordinates: [  0.362068348978537,  0.913794953064389,  0.362068348978537 ]    mass: 15.999400  - symbol: O # 6    coordinates: [  0.913794953064389,  0.362068348978537,  0.362068348978537 ]    mass: 15.999400  - symbol: O # 7    coordinates: [  0.887931651021463,  0.887931651021463,  0.887931651021463 ]    mass: 15.999400  - symbol: O # 8    coordinates: [  0.362068348978537,  0.362068348978537,  0.913794953064389 ]    mass: 15.999400  - symbol: Cd # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  - symbol: In # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 13    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 14    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [    -0.108603422723967,     0.108603422723967,     0.108603422723967 ] # a*  - [     0.108603422723967,    -0.108603422723967,     0.108603422723967 ] # b*  - [     0.108603422723967,     0.108603422723967,    -0.108603422723967 ] # c*unit_cell:  lattice:  - [     9.207812929999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.207812929999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.207812929999999 ] # c  points:  - symbol: O # 1    coordinates: [  0.362068348978537,  0.862068348978537,  0.862068348978537 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 2    coordinates: [  0.112068348978537,  0.112068348978537,  0.887931651021463 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 3    coordinates: [  0.112068348978537,  0.387931651021463,  0.612068348978537 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 4    coordinates: [  0.387931651021463,  0.112068348978537,  0.612068348978537 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 5    coordinates: [  0.137931651021463,  0.862068348978537,  0.637931651021463 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 6    coordinates: [  0.862068348978537,  0.137931651021463,  0.637931651021463 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 7    coordinates: [  0.387931651021463,  0.387931651021463,  0.887931651021463 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 8    coordinates: [  0.637931651021463,  0.137931651021463,  0.862068348978537 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 9    coordinates: [  0.362068348978537,  0.362068348978537,  0.362068348978537 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 10    coordinates: [  0.112068348978537,  0.612068348978537,  0.387931651021463 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 11    coordinates: [  0.112068348978537,  0.887931651021463,  0.112068348978537 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 12    coordinates: [  0.387931651021463,  0.612068348978537,  0.112068348978537 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 13    coordinates: [  0.137931651021463,  0.362068348978537,  0.137931651021463 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 14    coordinates: [  0.862068348978537,  0.637931651021463,  0.137931651021463 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 15    coordinates: [  0.387931651021463,  0.887931651021463,  0.387931651021463 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 16    coordinates: [  0.637931651021463,  0.637931651021463,  0.362068348978537 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 17    coordinates: [  0.862068348978537,  0.862068348978537,  0.362068348978537 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 18    coordinates: [  0.612068348978537,  0.112068348978537,  0.387931651021463 ]    mass: 15.999400    reduced_to: 2  - 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symbol: O # 27    coordinates: [  0.612068348978537,  0.887931651021463,  0.612068348978537 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 28    coordinates: [  0.887931651021463,  0.612068348978537,  0.612068348978537 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 29    coordinates: [  0.637931651021463,  0.362068348978537,  0.637931651021463 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 30    coordinates: [  0.362068348978537,  0.637931651021463,  0.637931651021463 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 31    coordinates: [  0.887931651021463,  0.887931651021463,  0.887931651021463 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 32    coordinates: [  0.137931651021463,  0.637931651021463,  0.862068348978537 ]    mass: 15.999400    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: In # 41    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 46    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 47    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 48    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 49    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 50    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 51    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 52    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 53    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 55    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 56    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44supercell:  lattice:  - [     9.207812929999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.207812929999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.207812929999999 ] # c  points:  - symbol: O # 1    coordinates: [  0.362068348978537,  0.862068348978537,  0.862068348978537 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 2    coordinates: [  0.112068348978537,  0.112068348978537,  0.887931651021463 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 3    coordinates: [  0.112068348978537,  0.387931651021463,  0.612068348978537 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 4    coordinates: [  0.387931651021463,  0.112068348978537,  0.612068348978537 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 5    coordinates: [  0.137931651021463,  0.862068348978537,  0.637931651021463 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 6    coordinates: [  0.862068348978537,  0.137931651021463,  0.637931651021463 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 7    coordinates: [  0.387931651021463,  0.387931651021463,  0.887931651021463 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 8    coordinates: [  0.637931651021463,  0.137931651021463,  0.862068348978537 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 9    coordinates: [  0.362068348978537,  0.362068348978537,  0.362068348978537 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 10    coordinates: [  0.112068348978537,  0.612068348978537,  0.387931651021463 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 11    coordinates: [  0.112068348978537,  0.887931651021463,  0.112068348978537 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 12    coordinates: [  0.387931651021463,  0.612068348978537,  0.112068348978537 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 13    coordinates: [  0.137931651021463,  0.362068348978537,  0.137931651021463 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 14    coordinates: [  0.862068348978537,  0.637931651021463,  0.137931651021463 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 15    coordinates: [  0.387931651021463,  0.887931651021463,  0.387931651021463 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 16    coordinates: [  0.637931651021463,  0.637931651021463,  0.362068348978537 ]    mass: 15.999400    reduced_to: 8  - 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symbol: Cd # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: In # 41    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 46    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 47    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 48    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 49    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 50    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 51    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 52    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 53    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 55    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 56    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44nac:  born_effective_charge:  - # 1 (O)    - [ -2.150005490000005, -0.153480540000000, -0.153480540000000 ]    - [ -0.153480540000000, -2.150005490000005, -0.153480540000000 ]    - [ -0.153480540000000, -0.153480540000000, -2.150005490000005 ]  - # 2 (O)    - [ -2.150005490000005, -0.153480540000000,  0.153480540000000 ]    - [ -0.153480540000000, -2.150005490000005,  0.153480540000000 ]    - [  0.153480540000000,  0.153480540000000, -2.150005490000005 ]  - # 3 (O)    - [ -2.150005490000005,  0.153480540000000, -0.153480540000000 ]    - [  0.153480540000000, -2.150005490000005,  0.153480540000000 ]    - [ -0.153480540000000,  0.153480540000000, -2.150005490000005 ]  - # 4 (O)    - [ -2.150005490000005,  0.153480540000000,  0.153480540000000 ]    - [  0.153480540000000, -2.150005490000005, -0.153480540000000 ]    - [  0.153480540000000, -0.153480540000000, -2.150005490000005 ]  - # 5 (O)    - [ -2.150005490000005,  0.153480540000000, -0.153480540000000 ]    - [  0.153480540000000, -2.150005490000005,  0.153480540000000 ]    - [ -0.153480540000000,  0.153480540000000, -2.150005490000005 ]  - # 6 (O)    - [ -2.150005490000005,  0.153480540000000,  0.153480540000000 ]    - [  0.153480540000000, -2.150005490000005, -0.153480540000000 ]    - [  0.153480540000000, -0.153480540000000, -2.150005490000005 ]  - # 7 (O)    - [ -2.150005490000005, -0.153480540000000, -0.153480540000000 ]    - [ -0.153480540000000, -2.150005490000005, -0.153480540000000 ]    - [ -0.153480540000000, -0.153480540000000, -2.150005490000005 ]  - # 8 (O)    - [ -2.150005490000005, -0.153480540000000,  0.153480540000000 ]    - [ -0.153480540000000, -2.150005490000005,  0.153480540000000 ]    - [  0.153480540000000,  0.153480540000000, -2.150005490000005 ]  - # 9 (Cd)    - [  2.472772340000008,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.472772340000008,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.472772340000008 ]  - # 10 (Cd)    - [  2.472772340000008,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.472772340000008,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.472772340000008 ]  - # 11 (In)    - [  3.063624810000005,  0.308850360000001, -0.308850360000001 ]    - [  0.308850360000001,  3.063624810000005, -0.308850360000001 ]    - [ -0.308850360000001, -0.308850360000001,  3.063624810000005 ]  - # 12 (In)    - [  3.063624810000005,  0.308850360000001,  0.308850360000001 ]    - [  0.308850360000001,  3.063624810000005,  0.308850360000001 ]    - [  0.308850360000001,  0.308850360000001,  3.063624810000005 ]  - # 13 (In)    - [  3.063624810000005, -0.308850360000001, -0.308850360000001 ]    - [ -0.308850360000001,  3.063624810000005,  0.308850360000001 ]    - [ -0.308850360000001,  0.308850360000001,  3.063624810000005 ]  - # 14 (In)    - [  3.063624810000005, -0.308850360000001,  0.308850360000001 ]    - [ -0.308850360000001,  3.063624810000005, -0.308850360000001 ]    - [  0.308850360000001, -0.308850360000001,  3.063624810000005 ]  dielectric_constant:    - [  5.035296130000004,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  5.035296130000004,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  5.035296130000004 ]  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:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 7, 8, 9, 10 ]  - atom:    2    pair_distance: 3.26415229    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: [ 11, 12, 13, 14, 15, 16 ]  - atom:    3    pair_distance: 5.44590262    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: [ 17, 18, 19, 20, 21, 22 ]  - atom:    4    pair_distance: 3.26415229    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: [ 23, 24, 25, 26, 27, 28 ]  - atom:    5    pair_distance: 2.91866637    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: [ 29, 30, 31, 32, 33, 34 ]  - atom:    6    pair_distance: 5.64865981    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: [ 35, 36, 37, 38, 39, 40 ]  - atom:    7    pair_distance: 4.37873310    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: [ 41, 42, 43, 44, 45, 46 ]  - atom:    8    pair_distance: 3.59224059    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: [ 47, 48, 49, 50, 51, 52 ]  - atom:    9    pair_distance: 6.51090696    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 53, 54, 55, 56 ]  - atom:   13    pair_distance: 5.64865981    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: [ 57, 58, 59, 60, 61, 62 ]  - atom:   16    pair_distance: 5.64865981    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: [ 63, 64, 65, 66, 67, 68 ]  - atom:   17    pair_distance: 6.51090696    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: [ 69, 70, 71, 72, 73, 74 ]  - atom:   18    pair_distance: 5.44590262    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: [ 75, 76, 77, 78, 79, 80 ]  - atom:   20    pair_distance: 5.44590262    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 81, 82, 83, 84 ]  - atom:   22    pair_distance: 3.59224059    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 85, 86, 87, 88 ]  - atom:   23    pair_distance: 7.56172163    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 89, 90, 91, 92 ]  - atom:   26    pair_distance: 3.26415229    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: [ 93, 94, 95, 96, 97, 98 ]  - atom:   28    pair_distance: 5.44590262    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 99, 100, 101, 102 ]  - atom:   30    pair_distance: 2.91866637    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 103, 104, 105, 106 ]  - atom:   31    pair_distance: 4.37873310    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 107, 108, 109, 110 ]  - atom:   33    pair_distance: 3.85860754    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: [ 111, 112, 113, 114, 115, 116 ]  - atom:   34    pair_distance: 2.19978912    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 117, 118, 119, 120 ]  - atom:   36    pair_distance: 4.88285136    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 121, 122, 123, 124 ]  - atom:   37    pair_distance: 6.18688907    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 125, 126, 127, 128 ]  - atom:   38    pair_distance: 4.88285136    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: [ 129, 130, 131, 132, 133, 134 ]  - atom:   39    pair_distance: 3.85860754    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 135, 136, 137, 138 ]  - atom:   41    pair_distance: 2.18936655    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:   42    pair_distance: 3.78086081    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 145, 146, 147, 148 ]  - atom:   43    pair_distance: 2.18936655    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 149, 150, 151, 152 ]  - atom:   45    pair_distance: 5.09796828    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: [ 153, 154, 155, 156, 157, 158 ]  - atom:   46    pair_distance: 4.06050465    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 159, 160, 161, 162 ]  - atom:   47    pair_distance: 6.70764086    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 163, 164, 165, 166 ]  - atom:   49    pair_distance: 5.09796828    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: [ 167, 168, 169, 170, 171, 172 ]  - atom:   50    pair_distance: 4.06050465    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: [ 173, 174, 175, 176, 177, 178 ]  - atom:   51    pair_distance: 5.09796828    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: [ 179, 180, 181, 182, 183, 184 ]  - atom:   52    pair_distance: 6.70764086    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: [ 185, 186, 187, 188, 189, 190 ]- atom:    1  displacement:    [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 2  paired_with:  - atom:    1    pair_distance: 0.00000000    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 191, 192, 193, 194 ]  - atom:    2    pair_distance: 3.26415229    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: [ 195, 196, 197, 198, 199, 200 ]  - atom:    3    pair_distance: 5.44590262    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: [ 201, 202, 203, 204, 205, 206 ]  - 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[  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: [ 827, 828, 829, 830, 831, 832 ]  - atom:   21    pair_distance: 5.09796828    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: [ 833, 834, 835, 836, 837, 838 ]  - atom:   24    pair_distance: 4.06050465    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 839, 840, 841, 842 ]  - atom:   26    pair_distance: 4.06050465    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 843, 844, 845, 846 ]  - atom:   27    pair_distance: 2.18936655    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 847, 848, 849, 850 ]  - atom:   28    pair_distance: 5.09796828    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: [ 851, 852, 853, 854, 855, 856 ]  - atom:   32    pair_distance: 3.78086081    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 857, 858, 859, 860 ]  - atom:   33    pair_distance: 3.81735758    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: [ 861, 862, 863, 864, 865, 866 ]  - atom:   34    pair_distance: 3.81735758    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: [ 867, 868, 869, 870, 871, 872 ]  - atom:   37    pair_distance: 5.98064993    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 873, 874, 875, 876 ]  - atom:   38    pair_distance: 3.81735758    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 877, 878, 879, 880 ]  - atom:   39    pair_distance: 3.81735758    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 881, 882, 883, 884 ]  - atom:   40    pair_distance: 5.98064993    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 885, 886, 887, 888 ]  - atom:   41    pair_distance: 0.00000000    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 889, 890, 891, 892 ]  - atom:   42    pair_distance: 3.25545348    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: [ 893, 894, 895, 896, 897, 898 ]  - atom:   44    pair_distance: 3.25545348    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 899, 900, 901, 902 ]  - atom:   45    pair_distance: 6.51090696    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 903, 904, 905, 906 ]  - atom:   46    pair_distance: 5.63861083    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: [ 907, 908, 909, 910, 911, 912 ]  - atom:   48    pair_distance: 3.25545348    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 913, 914, 915, 916 ]  - atom:   49    pair_distance: 6.51090696    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: [ 917, 918, 919, 920, 921, 922 ]  - atom:   50    pair_distance: 5.63861083    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: [ 923, 924, 925, 926, 927, 928 ]  - atom:   51    pair_distance: 3.25545348    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: [ 929, 930, 931, 932, 933, 934 ]  - atom:   52    pair_distance: 5.63861083    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: [ 935, 936, 937, 938, 939, 940 ]displacement_pair_info:  number_of_singles: 6  number_of_pairs: 934  duplicated_supercell_ids: # 0 means perfect supercell  - [ 375, 111 ]  - [ 474, 112 ]  - [ 376, 295 ]  - [ 475, 296 ]  - [ 573, 139 ]  - [ 757, 140 ]  - [ 574, 323 ]  - [ 758, 324 ]  - [ 677, 446 ]  - [ 861, 447 ]  - [ 678, 545 ]  - [ 862, 546 ]  - [ 194, 0 ]  - [ 10, 0 ]  - [ 193, 0 ]  - [ 9, 0 ]  - [ 892, 0 ]  - [ 708, 0 ]  - [ 891, 0 ]  - [ 707, 0 ]