# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/99226834-2176-49b0-8867-c81f3f430aee/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 Lu2CdS4 / Fd-3m (227) / materials id 8269](https://mdr.nims.go.jp/datasets/0687833b-e16c-4e7e-936f-b8e47ef783c1)

## 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,     5.474936324999999,     5.474936324999999 ] # a  - [     5.474936324999999,     0.000000000000000,     5.474936324999999 ] # b  - [     5.474936324999999,     5.474936324999999,     0.000000000000000 ] # c  points:  - symbol: S # 1    coordinates: [  0.866787217517191,  0.399638347448427,  0.866787217517191 ]    mass: 32.065000  - symbol: S # 2    coordinates: [  0.383212782482809,  0.383212782482809,  0.383212782482809 ]    mass: 32.065000  - symbol: S # 3    coordinates: [  0.383212782482809,  0.383212782482809,  0.850361652551573 ]    mass: 32.065000  - symbol: S # 4    coordinates: [  0.850361652551573,  0.383212782482809,  0.383212782482809 ]    mass: 32.065000  - symbol: S # 5    coordinates: [  0.866787217517191,  0.866787217517191,  0.399638347448427 ]    mass: 32.065000  - symbol: S # 6    coordinates: [  0.399638347448427,  0.866787217517191,  0.866787217517191 ]    mass: 32.065000  - symbol: S # 7    coordinates: [  0.383212782482809,  0.850361652551573,  0.383212782482809 ]    mass: 32.065000  - symbol: S # 8    coordinates: [  0.866787217517191,  0.866787217517191,  0.866787217517191 ]    mass: 32.065000  - symbol: Cd # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Lu # 11    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 174.966800  - symbol: Lu # 12    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 174.966800  - symbol: Lu # 13    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 174.966800  - symbol: Lu # 14    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [    -0.091325263038561,     0.091325263038561,     0.091325263038561 ] # a*  - [     0.091325263038561,    -0.091325263038561,     0.091325263038561 ] # b*  - [     0.091325263038561,     0.091325263038561,    -0.091325263038561 ] # c*unit_cell:  lattice:  - [    10.949872649999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.949872649999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.949872649999998 ] # c  points:  - symbol: S # 1    coordinates: [  0.133212782482809,  0.366787217517191,  0.633212782482809 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 2    coordinates: [  0.383212782482809,  0.883212782482809,  0.883212782482809 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 3    coordinates: [  0.616787217517191,  0.116787217517191,  0.883212782482809 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 4    coordinates: [  0.883212782482809,  0.116787217517191,  0.616787217517191 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 5    coordinates: [  0.133212782482809,  0.133212782482809,  0.866787217517191 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 6    coordinates: [  0.366787217517191,  0.133212782482809,  0.633212782482809 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 7    coordinates: [  0.116787217517191,  0.883212782482809,  0.616787217517191 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 8    coordinates: [  0.366787217517191,  0.366787217517191,  0.866787217517191 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 9    coordinates: [  0.133212782482809,  0.866787217517191,  0.133212782482809 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 10    coordinates: [  0.383212782482809,  0.383212782482809,  0.383212782482809 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 11    coordinates: [  0.616787217517191,  0.616787217517191,  0.383212782482809 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 12    coordinates: [  0.883212782482809,  0.616787217517191,  0.116787217517191 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 13    coordinates: [  0.133212782482809,  0.633212782482809,  0.366787217517191 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 14    coordinates: [  0.366787217517191,  0.633212782482809,  0.133212782482809 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 15    coordinates: [  0.116787217517191,  0.383212782482809,  0.116787217517191 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 16    coordinates: [  0.366787217517191,  0.866787217517191,  0.366787217517191 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 17    coordinates: [  0.633212782482809,  0.366787217517191,  0.133212782482809 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 18    coordinates: [  0.883212782482809,  0.883212782482809,  0.383212782482809 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 19    coordinates: [  0.116787217517191,  0.116787217517191,  0.383212782482809 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 20    coordinates: [  0.383212782482809,  0.116787217517191,  0.116787217517191 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 21    coordinates: [  0.633212782482809,  0.133212782482809,  0.366787217517191 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 22    coordinates: [  0.866787217517191,  0.133212782482809,  0.133212782482809 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 23    coordinates: [  0.616787217517191,  0.883212782482809,  0.116787217517191 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 24    coordinates: [  0.866787217517191,  0.366787217517191,  0.366787217517191 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 25    coordinates: [  0.633212782482809,  0.866787217517191,  0.633212782482809 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 26    coordinates: [  0.883212782482809,  0.383212782482809,  0.883212782482809 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 27    coordinates: [  0.116787217517191,  0.616787217517191,  0.883212782482809 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 28    coordinates: [  0.383212782482809,  0.616787217517191,  0.616787217517191 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 29    coordinates: [  0.633212782482809,  0.633212782482809,  0.866787217517191 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 30    coordinates: [  0.866787217517191,  0.633212782482809,  0.633212782482809 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 31    coordinates: [  0.616787217517191,  0.383212782482809,  0.616787217517191 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 32    coordinates: [  0.866787217517191,  0.866787217517191,  0.866787217517191 ]    mass: 32.065000    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Lu # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 42    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 43    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 44    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 45    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 46    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 47    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 48    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 49    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 50    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 51    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 52    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 53    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 54    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 55    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 56    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 44supercell:  lattice:  - [    10.949872649999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.949872649999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.949872649999998 ] # c  points:  - symbol: S # 1    coordinates: [  0.133212782482809,  0.366787217517191,  0.633212782482809 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 2    coordinates: [  0.383212782482809,  0.883212782482809,  0.883212782482809 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 3    coordinates: [  0.616787217517191,  0.116787217517191,  0.883212782482809 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 4    coordinates: [  0.883212782482809,  0.116787217517191,  0.616787217517191 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 5    coordinates: [  0.133212782482809,  0.133212782482809,  0.866787217517191 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 6    coordinates: [  0.366787217517191,  0.133212782482809,  0.633212782482809 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 7    coordinates: [  0.116787217517191,  0.883212782482809,  0.616787217517191 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 8    coordinates: [  0.366787217517191,  0.366787217517191,  0.866787217517191 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 9    coordinates: [  0.133212782482809,  0.866787217517191,  0.133212782482809 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 10    coordinates: [  0.383212782482809,  0.383212782482809,  0.383212782482809 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 11    coordinates: [  0.616787217517191,  0.616787217517191,  0.383212782482809 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 12    coordinates: [  0.883212782482809,  0.616787217517191,  0.116787217517191 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 13    coordinates: [  0.133212782482809,  0.633212782482809,  0.366787217517191 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 14    coordinates: [  0.366787217517191,  0.633212782482809,  0.133212782482809 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 15    coordinates: [  0.116787217517191,  0.383212782482809,  0.116787217517191 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 16    coordinates: [  0.366787217517191,  0.866787217517191,  0.366787217517191 ]    mass: 32.065000    reduced_to: 8  - 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symbol: S # 25    coordinates: [  0.633212782482809,  0.866787217517191,  0.633212782482809 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 26    coordinates: [  0.883212782482809,  0.383212782482809,  0.883212782482809 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 27    coordinates: [  0.116787217517191,  0.616787217517191,  0.883212782482809 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 28    coordinates: [  0.383212782482809,  0.616787217517191,  0.616787217517191 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 29    coordinates: [  0.633212782482809,  0.633212782482809,  0.866787217517191 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 30    coordinates: [  0.866787217517191,  0.633212782482809,  0.633212782482809 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 31    coordinates: [  0.616787217517191,  0.383212782482809,  0.616787217517191 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 32    coordinates: [  0.866787217517191,  0.866787217517191,  0.866787217517191 ]    mass: 32.065000    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Lu # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 42    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 43    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 44    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 45    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 46    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 47    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 48    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 49    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 50    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 51    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 52    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 53    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 54    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 55    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 56    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 44nac:  born_effective_charge:  - # 1 (S)    - [ -2.493818440000001,  0.200788660000000, -0.200788660000000 ]    - [  0.200788660000000, -2.493818440000001,  0.200788660000000 ]    - [ -0.200788660000000,  0.200788660000000, -2.493818440000001 ]  - # 2 (S)    - [ -2.493818440000001, -0.200788660000000, -0.200788660000000 ]    - [ -0.200788660000000, -2.493818440000001, -0.200788660000000 ]    - [ -0.200788660000000, -0.200788660000000, -2.493818440000001 ]  - # 3 (S)    - [ -2.493818440000001, -0.200788660000000,  0.200788660000000 ]    - [ -0.200788660000000, -2.493818440000001,  0.200788660000000 ]    - [  0.200788660000000,  0.200788660000000, -2.493818440000001 ]  - # 4 (S)    - [ -2.493818440000001,  0.200788660000000,  0.200788660000000 ]    - [  0.200788660000000, -2.493818440000001, -0.200788660000000 ]    - [  0.200788660000000, -0.200788660000000, -2.493818440000001 ]  - # 5 (S)    - [ -2.493818440000001, -0.200788660000000,  0.200788660000000 ]    - [ -0.200788660000000, -2.493818440000001,  0.200788660000000 ]    - [  0.200788660000000,  0.200788660000000, -2.493818440000001 ]  - # 6 (S)    - [ -2.493818440000001,  0.200788660000000,  0.200788660000000 ]    - [  0.200788660000000, -2.493818440000001, -0.200788660000000 ]    - [  0.200788660000000, -0.200788660000000, -2.493818440000001 ]  - # 7 (S)    - [ -2.493818440000001,  0.200788660000000, -0.200788660000000 ]    - [  0.200788660000000, -2.493818440000001,  0.200788660000000 ]    - [ -0.200788660000000,  0.200788660000000, -2.493818440000001 ]  - # 8 (S)    - [ -2.493818440000001, -0.200788660000000, -0.200788660000000 ]    - [ -0.200788660000000, -2.493818440000001, -0.200788660000000 ]    - [ -0.200788660000000, -0.200788660000000, -2.493818440000001 ]  - # 9 (Cd)    - [  2.562453059999992,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.562453059999992,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.562453059999992 ]  - # 10 (Cd)    - [  2.562453059999992,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.562453059999992,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.562453059999992 ]  - # 11 (Lu)    - [  3.706410350000010,  0.442753519999998,  0.442753519999998 ]    - [  0.442753519999998,  3.706410350000010,  0.442753519999998 ]    - [  0.442753519999998,  0.442753519999998,  3.706410350000010 ]  - # 12 (Lu)    - [  3.706410350000010, -0.442753519999998,  0.442753519999998 ]    - [ -0.442753519999998,  3.706410350000010, -0.442753519999998 ]    - [  0.442753519999998, -0.442753519999998,  3.706410350000010 ]  - # 13 (Lu)    - [  3.706410350000010, -0.442753519999998, -0.442753519999998 ]    - [ -0.442753519999998,  3.706410350000010,  0.442753519999998 ]    - [ -0.442753519999998,  0.442753519999998,  3.706410350000010 ]  - # 14 (Lu)    - [  3.706410350000010,  0.442753519999998, -0.442753519999998 ]    - [  0.442753519999998,  3.706410350000010, -0.442753519999998 ]    - [ -0.442753519999998, -0.442753519999998,  3.706410350000010 ]  dielectric_constant:    - [  6.422597320000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  6.422597320000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.422597320000000 ]  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: 6.55936887    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: 6.55936887    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: [ 17, 18, 19, 20 ]  - atom:    4    pair_distance: 3.87554031    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: [ 21, 22, 23, 24, 25, 26 ]  - atom:    5    pair_distance: 3.61700720    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: [ 27, 28, 29, 30 ]  - atom:    6    pair_distance: 3.61700720    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 31, 32, 33, 34, 35, 36 ]  - atom:    7    pair_distance: 5.30118419    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 37, 38, 39, 40, 41, 42 ]  - atom:    9    pair_distance: 7.74272920    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: [ 43, 44, 45, 46 ]  - atom:   10    pair_distance: 3.87554031    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:   11    pair_distance: 6.55936887    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:   12    pair_distance: 6.55936887    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:   13    pair_distance: 4.12572201    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: [ 63, 64, 65, 66 ]  - atom:   14    pair_distance: 6.71022275    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 67, 68, 69, 70, 71, 72 ]  - atom:   17    pair_distance: 7.74272920    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73, 74, 75, 76, 77, 78 ]  - atom:   19    pair_distance: 3.87554031    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 79, 80, 81, 82, 83, 84 ]  - atom:   21    pair_distance: 6.71022275    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 85, 86, 87, 88, 89, 90 ]  - atom:   22    pair_distance: 6.71022275    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 91, 92, 93, 94, 95, 96 ]  - atom:   23    pair_distance: 9.17134496    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: [ 97, 98, 99, 100 ]  - atom:   24    pair_distance: 4.12572201    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: [ 101, 102, 103, 104, 105, 106 ]  - atom:   31    pair_distance: 5.30118419    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: 5.86417944    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: [ 111, 112, 113, 114 ]  - atom:   34    pair_distance: 4.56926712    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 115, 116, 117, 118, 119, 120 ]  - atom:   35    pair_distance: 2.52647843    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: 5.86417944    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: [ 125, 126, 127, 128, 129, 130 ]  - atom:   38    pair_distance: 7.26791237    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: [ 131, 132, 133, 134 ]  - atom:   40    pair_distance: 4.56926712    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: 2.65059209    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: 4.58567248    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: 8.06263440    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: [ 149, 150, 151, 152, 153, 154 ]  - atom:   44    pair_distance: 6.08280907    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: [ 155, 156, 157, 158, 159, 160 ]  - atom:   45    pair_distance: 6.08280907    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: [ 161, 162, 163, 164, 165, 166 ]  - atom:   46    pair_distance: 4.79560346    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: [ 167, 168, 169, 170 ]  - atom:   47    pair_distance: 6.08280907    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: [ 171, 172, 173, 174, 175, 176 ]  - atom:   50    pair_distance: 4.79560346    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: [ 177, 178, 179, 180, 181, 182 ]  - atom:   52    pair_distance: 8.06263440    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: [ 183, 184, 185, 186 ]  - atom:   56    pair_distance: 2.65059209    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: [ 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: 6.55936887    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: 6.55936887    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - 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[ -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: [ 845, 846, 847, 848, 849, 850 ]  - atom:   24    pair_distance: 4.79560346    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:   26    pair_distance: 4.79560346    displacements:    - 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[ -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: 4.53957739    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: 7.11215091    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: 7.11215091    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: 4.53957739    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:    - 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[ -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: [ 899, 900, 901, 902, 903, 904 ]  - atom:   44    pair_distance: 3.87136460    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: [ 905, 906, 907, 908, 909, 910 ]  - atom:   45    pair_distance: 7.74272920    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: [ 911, 912, 913, 914 ]  - atom:   46    pair_distance: 6.70540019    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: [ 915, 916, 917, 918, 919, 920 ]  - atom:   48    pair_distance: 6.70540019    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: [ 921, 922, 923, 924, 925, 926 ]  - atom:   49    pair_distance: 7.74272920    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: [ 927, 928, 929, 930, 931, 932 ]  - atom:   51    pair_distance: 3.87136460    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: [ 933, 934, 935, 936 ]  - atom:   55    pair_distance: 3.87136460    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: [ 937, 938, 939, 940 ]displacement_pair_info:  number_of_singles: 6  number_of_pairs: 934  duplicated_supercell_ids: # 0 means perfect supercell  - [ 377, 113 ]  - [ 476, 114 ]  - [ 378, 297 ]  - [ 477, 298 ]  - [ 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 ]