# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/fb55101a-3ec1-49cd-88c1-ea7a23479591/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 Cd(GaO2)2 / Fd-3m (227) / materials id 3443](https://mdr.nims.go.jp/datasets/e531fe21-6fe1-4f26-83bc-ff434682e48d)

## 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,     4.318185015000000,     4.318185015000000 ] # a  - [     4.318185015000000,     0.000000000000000,     4.318185015000000 ] # b  - [     4.318185015000000,     4.318185015000000,     0.000000000000000 ] # c  points:  - symbol: O # 1    coordinates: [  0.357036665215967,  0.928890004352099,  0.357036665215967 ]    mass: 15.999400  - symbol: O # 2    coordinates: [  0.892963334784033,  0.892963334784033,  0.892963334784033 ]    mass: 15.999400  - symbol: O # 3    coordinates: [  0.892963334784033,  0.892963334784033,  0.321109995647901 ]    mass: 15.999400  - symbol: O # 4    coordinates: [  0.321109995647901,  0.892963334784033,  0.892963334784033 ]    mass: 15.999400  - symbol: O # 5    coordinates: [  0.357036665215967,  0.357036665215967,  0.928890004352099 ]    mass: 15.999400  - symbol: O # 6    coordinates: [  0.928890004352099,  0.357036665215967,  0.357036665215967 ]    mass: 15.999400  - symbol: O # 7    coordinates: [  0.892963334784033,  0.321109995647901,  0.892963334784033 ]    mass: 15.999400  - symbol: O # 8    coordinates: [  0.357036665215967,  0.357036665215967,  0.357036665215967 ]    mass: 15.999400  - symbol: Ga # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Cd # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  - symbol: Cd # 14    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [    -0.115789387963498,     0.115789387963498,     0.115789387963498 ] # a*  - [     0.115789387963498,    -0.115789387963498,     0.115789387963498 ] # b*  - [     0.115789387963498,     0.115789387963498,    -0.115789387963498 ] # c*unit_cell:  lattice:  - [     8.636370030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.636370030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.636370030000000 ] # c  points:  - symbol: O # 1    coordinates: [  0.142963334784033,  0.857036665215967,  0.642963334784033 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 2    coordinates: [  0.392963334784033,  0.392963334784033,  0.892963334784033 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 3    coordinates: [  0.107036665215967,  0.107036665215967,  0.892963334784033 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 4    coordinates: [  0.392963334784033,  0.107036665215967,  0.607036665215967 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 5    coordinates: [  0.642963334784033,  0.142963334784033,  0.857036665215967 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 6    coordinates: [  0.857036665215967,  0.142963334784033,  0.642963334784033 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 7    coordinates: [  0.107036665215967,  0.392963334784033,  0.607036665215967 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 8    coordinates: [  0.357036665215967,  0.857036665215967,  0.857036665215967 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 9    coordinates: [  0.142963334784033,  0.357036665215967,  0.142963334784033 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 10    coordinates: [  0.392963334784033,  0.892963334784033,  0.392963334784033 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 11    coordinates: [  0.107036665215967,  0.607036665215967,  0.392963334784033 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 12    coordinates: [  0.392963334784033,  0.607036665215967,  0.107036665215967 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 13    coordinates: [  0.642963334784033,  0.642963334784033,  0.357036665215967 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 14    coordinates: [  0.857036665215967,  0.642963334784033,  0.142963334784033 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 15    coordinates: [  0.107036665215967,  0.892963334784033,  0.107036665215967 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 16    coordinates: [  0.357036665215967,  0.357036665215967,  0.357036665215967 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 17    coordinates: [  0.642963334784033,  0.857036665215967,  0.142963334784033 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 18    coordinates: [  0.892963334784033,  0.392963334784033,  0.392963334784033 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 19    coordinates: [  0.607036665215967,  0.107036665215967,  0.392963334784033 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 20    coordinates: [  0.892963334784033,  0.107036665215967,  0.107036665215967 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 21    coordinates: [  0.142963334784033,  0.142963334784033,  0.357036665215967 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 22    coordinates: [  0.357036665215967,  0.142963334784033,  0.142963334784033 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 23    coordinates: [  0.607036665215967,  0.392963334784033,  0.107036665215967 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 24    coordinates: [  0.857036665215967,  0.857036665215967,  0.357036665215967 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 25    coordinates: [  0.642963334784033,  0.357036665215967,  0.642963334784033 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 26    coordinates: [  0.892963334784033,  0.892963334784033,  0.892963334784033 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 27    coordinates: [  0.607036665215967,  0.607036665215967,  0.892963334784033 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 28    coordinates: [  0.892963334784033,  0.607036665215967,  0.607036665215967 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 29    coordinates: [  0.142963334784033,  0.642963334784033,  0.857036665215967 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 30    coordinates: [  0.357036665215967,  0.642963334784033,  0.642963334784033 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 31    coordinates: [  0.607036665215967,  0.892963334784033,  0.607036665215967 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 32    coordinates: [  0.857036665215967,  0.357036665215967,  0.857036665215967 ]    mass: 15.999400    reduced_to: 8  - symbol: Ga # 33    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 37    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 38    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 39    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 40    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 41    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 42    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 43    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 45    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 47    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Cd # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 52    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 54    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50supercell:  lattice:  - [     8.636370030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.636370030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.636370030000000 ] # c  points:  - symbol: O # 1    coordinates: [  0.142963334784033,  0.857036665215967,  0.642963334784033 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 2    coordinates: [  0.392963334784033,  0.392963334784033,  0.892963334784033 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 3    coordinates: [  0.107036665215967,  0.107036665215967,  0.892963334784033 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 4    coordinates: [  0.392963334784033,  0.107036665215967,  0.607036665215967 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 5    coordinates: [  0.642963334784033,  0.142963334784033,  0.857036665215967 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 6    coordinates: [  0.857036665215967,  0.142963334784033,  0.642963334784033 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 7    coordinates: [  0.107036665215967,  0.392963334784033,  0.607036665215967 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 8    coordinates: [  0.357036665215967,  0.857036665215967,  0.857036665215967 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 9    coordinates: [  0.142963334784033,  0.357036665215967,  0.142963334784033 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 10    coordinates: [  0.392963334784033,  0.892963334784033,  0.392963334784033 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 11    coordinates: [  0.107036665215967,  0.607036665215967,  0.392963334784033 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 12    coordinates: [  0.392963334784033,  0.607036665215967,  0.107036665215967 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 13    coordinates: [  0.642963334784033,  0.642963334784033,  0.357036665215967 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 14    coordinates: [  0.857036665215967,  0.642963334784033,  0.142963334784033 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 15    coordinates: [  0.107036665215967,  0.892963334784033,  0.107036665215967 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 16    coordinates: [  0.357036665215967,  0.357036665215967,  0.357036665215967 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 17    coordinates: [  0.642963334784033,  0.857036665215967,  0.142963334784033 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 18    coordinates: [  0.892963334784033,  0.392963334784033,  0.392963334784033 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 19    coordinates: [  0.607036665215967,  0.107036665215967,  0.392963334784033 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 20    coordinates: [  0.892963334784033,  0.107036665215967,  0.107036665215967 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 21    coordinates: [  0.142963334784033,  0.142963334784033,  0.357036665215967 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 22    coordinates: [  0.357036665215967,  0.142963334784033,  0.142963334784033 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 23    coordinates: [  0.607036665215967,  0.392963334784033,  0.107036665215967 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 24    coordinates: [  0.857036665215967,  0.857036665215967,  0.357036665215967 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 25    coordinates: [  0.642963334784033,  0.357036665215967,  0.642963334784033 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 26    coordinates: [  0.892963334784033,  0.892963334784033,  0.892963334784033 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 27    coordinates: [  0.607036665215967,  0.607036665215967,  0.892963334784033 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 28    coordinates: [  0.892963334784033,  0.607036665215967,  0.607036665215967 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 29    coordinates: [  0.142963334784033,  0.642963334784033,  0.857036665215967 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 30    coordinates: [  0.357036665215967,  0.642963334784033,  0.642963334784033 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 31    coordinates: [  0.607036665215967,  0.892963334784033,  0.607036665215967 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 32    coordinates: [  0.857036665215967,  0.357036665215967,  0.857036665215967 ]    mass: 15.999400    reduced_to: 8  - symbol: Ga # 33    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 37    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 38    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 39    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 40    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 41    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 42    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 43    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 45    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 47    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Cd # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 52    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 54    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50nac:  born_effective_charge:  - # 1 (O)    - [ -2.138031761428569,  0.091911590000000, -0.091911590000000 ]    - [  0.091911590000000, -2.138031761428569,  0.091911590000000 ]    - [ -0.091911590000000,  0.091911590000000, -2.138031761428569 ]  - # 2 (O)    - [ -2.138031761428569, -0.091911590000000, -0.091911590000000 ]    - [ -0.091911590000000, -2.138031761428569, -0.091911590000000 ]    - [ -0.091911590000000, -0.091911590000000, -2.138031761428569 ]  - # 3 (O)    - [ -2.138031761428569, -0.091911590000000,  0.091911590000000 ]    - [ -0.091911590000000, -2.138031761428569,  0.091911590000000 ]    - [  0.091911590000000,  0.091911590000000, -2.138031761428569 ]  - # 4 (O)    - [ -2.138031761428569,  0.091911590000000,  0.091911590000000 ]    - [  0.091911590000000, -2.138031761428569, -0.091911590000000 ]    - [  0.091911590000000, -0.091911590000000, -2.138031761428569 ]  - # 5 (O)    - [ -2.138031761428569, -0.091911590000000,  0.091911590000000 ]    - [ -0.091911590000000, -2.138031761428569,  0.091911590000000 ]    - [  0.091911590000000,  0.091911590000000, -2.138031761428569 ]  - # 6 (O)    - [ -2.138031761428569,  0.091911590000000,  0.091911590000000 ]    - [  0.091911590000000, -2.138031761428569, -0.091911590000000 ]    - [  0.091911590000000, -0.091911590000000, -2.138031761428569 ]  - # 7 (O)    - [ -2.138031761428569,  0.091911590000000, -0.091911590000000 ]    - [  0.091911590000000, -2.138031761428569,  0.091911590000000 ]    - [ -0.091911590000000,  0.091911590000000, -2.138031761428569 ]  - # 8 (O)    - [ -2.138031761428569, -0.091911590000000, -0.091911590000000 ]    - [ -0.091911590000000, -2.138031761428569, -0.091911590000000 ]    - [ -0.091911590000000, -0.091911590000000, -2.138031761428569 ]  - # 9 (Ga)    - [  3.112718418571427,  0.328973419999999, -0.328973419999999 ]    - [  0.328973419999999,  3.112718418571427, -0.328973419999999 ]    - [ -0.328973419999999, -0.328973419999999,  3.112718418571427 ]  - # 10 (Ga)    - [  3.112718418571427, -0.328973419999999, -0.328973419999999 ]    - [ -0.328973419999999,  3.112718418571427,  0.328973419999999 ]    - [ -0.328973419999999,  0.328973419999999,  3.112718418571427 ]  - # 11 (Ga)    - [  3.112718418571427,  0.328973419999999,  0.328973419999999 ]    - [  0.328973419999999,  3.112718418571427,  0.328973419999999 ]    - [  0.328973419999999,  0.328973419999999,  3.112718418571427 ]  - # 12 (Ga)    - [  3.112718418571427, -0.328973419999999,  0.328973419999999 ]    - [ -0.328973419999999,  3.112718418571427, -0.328973419999999 ]    - [  0.328973419999999, -0.328973419999999,  3.112718418571427 ]  - # 13 (Cd)    - [  2.326690208571419,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.326690208571419,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.326690208571419 ]  - # 14 (Cd)    - [  2.326690208571419,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.326690208571419,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.326690208571419 ]  dielectric_constant:    - [  4.581792299999997,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  4.581792299999997,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  4.581792299999997 ]  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: 5.03852116    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: 3.06914192    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: 3.06914192    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: 5.30684701    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: 3.49221445    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: 4.03185776    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: 2.61462136    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: 6.10683581    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:   14    pair_distance: 5.30684701    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: 5.30684701    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: 6.10683581    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: 5.03852116    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:   19    pair_distance: 5.03852116    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:   21    pair_distance: 3.49221445    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: 6.94190202    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: 3.06914192    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:   27    pair_distance: 5.03852116    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:   29    pair_distance: 2.61462136    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: 4.03185776    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: 2.01592888    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: 2.01592888    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:   36    pair_distance: 3.47095101    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: 6.21914419    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: 4.76557353    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:   40    pair_distance: 3.83759813    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: 4.76557353    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: 4.76557353    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 145, 146, 147, 148, 149, 150 ]  - atom:   43    pair_distance: 6.21914419    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 151, 152, 153, 154, 155, 156 ]  - atom:   44    pair_distance: 3.83759813    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 157, 158, 159, 160, 161, 162 ]  - atom:   49    pair_distance: 4.53215170    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 163, 164, 165, 166, 167, 168 ]  - atom:   50    pair_distance: 3.63686430    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 169, 170, 171, 172, 173, 174 ]  - atom:   53    pair_distance: 2.13853587    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: [ 175, 176, 177, 178 ]  - atom:   54    pair_distance: 5.87819379    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: [ 179, 180, 181, 182 ]  - atom:   55    pair_distance: 4.53215170    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: 3.63686430    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: 5.03852116    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: 3.06914192    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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atom:   13    pair_distance: 4.53215170    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: [ 777, 778, 779, 780 ]  - atom:   16    pair_distance: 4.53215170    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: [ 781, 782, 783, 784 ]  - atom:   18    pair_distance: 5.87819379    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - 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atom:   33    pair_distance: 3.58044987    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: [ 799, 800, 801, 802, 803, 804 ]  - atom:   34    pair_distance: 3.58044987    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: [ 805, 806, 807, 808 ]  - atom:   35    pair_distance: 5.60948688    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - 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[  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 817, 818, 819, 820, 821, 822 ]  - atom:   44    pair_distance: 5.60948688    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: [ 823, 824, 825, 826 ]  - atom:   49    pair_distance: 0.00000000    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 827, 828 ]  - atom:   50    pair_distance: 3.73965792    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: [ 829, 830, 831, 832 ]  - atom:   51    pair_distance: 6.10683581    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 833, 834 ]  - atom:   53    pair_distance: 6.10683581    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 835, 836, 837 ]  - atom:   54    pair_distance: 3.73965792    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: [ 838, 839, 840, 841 ]- atom:   49  displacement:    [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 6  paired_with:  - atom:    1    pair_distance: 4.53215170    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: [ 842, 843, 844, 845, 846, 847 ]  - atom:    2    pair_distance: 3.63686430    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: [ 848, 849, 850, 851, 852, 853 ]  - atom:    3    pair_distance: 3.63686430    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: [ 854, 855, 856, 857 ]  - atom:    5    pair_distance: 2.13853587    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: [ 858, 859, 860, 861 ]  - atom:    6    pair_distance: 4.53215170    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: [ 862, 863, 864, 865, 866, 867 ]  - atom:    7    pair_distance: 5.87819379    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: [ 868, 869, 870, 871 ]  - atom:    8    pair_distance: 2.13853587    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: [ 872, 873, 874, 875 ]  - atom:   13    pair_distance: 4.53215170    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: [ 876, 877, 878, 879 ]  - atom:   16    pair_distance: 4.53215170    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: [ 880, 881, 882, 883 ]  - atom:   18    pair_distance: 5.87819379    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: [ 884, 885, 886, 887 ]  - atom:   19    pair_distance: 3.63686430    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: [ 888, 889, 890, 891, 892, 893 ]  - atom:   20    pair_distance: 3.63686430    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: [ 894, 895, 896, 897 ]  - atom:   33    pair_distance: 3.58044987    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: [ 898, 899, 900, 901, 902, 903 ]  - atom:   34    pair_distance: 3.58044987    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: [ 904, 905, 906, 907 ]  - atom:   35    pair_distance: 5.60948688    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: [ 908, 909, 910, 911 ]  - atom:   41    pair_distance: 3.58044987    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: [ 912, 913, 914, 915 ]  - atom:   42    pair_distance: 3.58044987    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: [ 916, 917, 918, 919, 920, 921 ]  - atom:   44    pair_distance: 5.60948688    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: [ 922, 923, 924, 925 ]  - atom:   49    pair_distance: 0.00000000    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 926, 927 ]  - atom:   50    pair_distance: 3.73965792    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: [ 928, 929, 930, 931 ]  - atom:   51    pair_distance: 6.10683581    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 932, 933 ]  - atom:   53    pair_distance: 6.10683581    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 934, 935, 936 ]  - atom:   54    pair_distance: 3.73965792    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 ]  - [ 561, 114 ]  - [ 378, 297 ]  - [ 562, 298 ]  - [ 743, 163 ]  - [ 842, 164 ]  - [ 744, 347 ]  - [ 843, 348 ]  - [ 799, 531 ]  - [ 898, 532 ]  - [ 800, 715 ]  - [ 899, 716 ]  - [ 194, 0 ]  - [ 10, 0 ]  - [ 193, 0 ]  - [ 9, 0 ]  - [ 666, 0 ]  - [ 482, 0 ]  - [ 665, 0 ]  - [ 481, 0 ]