# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/456f7adb-46de-4778-8574-af7eaf3dcf7e/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 Tm2CdS4 / Fd-3m (227) / materials id 4324](https://mdr.nims.go.jp/datasets/9ab975fa-b637-48cc-954f-925d8aa7923a)

## 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,     5.508877639999999,     5.508877639999999 ] # a  - [     5.508877639999999,     0.000000000000000,     5.508877639999999 ] # b  - [     5.508877639999999,     5.508877639999999,     0.000000000000000 ] # c  points:  - symbol: S # 1    coordinates: [  0.367318925881307,  0.367318925881307,  0.367318925881307 ]    mass: 32.065000  - symbol: S # 2    coordinates: [  0.351956777643921,  0.882681074118693,  0.882681074118693 ]    mass: 32.065000  - symbol: S # 3    coordinates: [  0.882681074118693,  0.882681074118693,  0.351956777643921 ]    mass: 32.065000  - symbol: S # 4    coordinates: [  0.882681074118693,  0.351956777643921,  0.882681074118693 ]    mass: 32.065000  - symbol: S # 5    coordinates: [  0.367318925881307,  0.367318925881307,  0.898043222356079 ]    mass: 32.065000  - symbol: S # 6    coordinates: [  0.367318925881307,  0.898043222356079,  0.367318925881307 ]    mass: 32.065000  - symbol: S # 7    coordinates: [  0.882681074118693,  0.882681074118693,  0.882681074118693 ]    mass: 32.065000  - symbol: S # 8    coordinates: [  0.898043222356079,  0.367318925881307,  0.367318925881307 ]    mass: 32.065000  - symbol: Cd # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  - symbol: Tm # 11    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 168.934210  - symbol: Tm # 12    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 168.934210  - symbol: Tm # 13    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 168.934210  - symbol: Tm # 14    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 168.934210  reciprocal_lattice: # without 2pi  - [    -0.090762589528128,     0.090762589528128,     0.090762589528128 ] # a*  - [     0.090762589528128,    -0.090762589528128,     0.090762589528128 ] # b*  - [     0.090762589528128,     0.090762589528128,    -0.090762589528128 ] # c*unit_cell:  lattice:  - [    11.017755279999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.017755279999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.017755279999998 ] # c  points:  - symbol: S # 1    coordinates: [  0.367318925881307,  0.867318925881307,  0.867318925881307 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 2    coordinates: [  0.382681074118693,  0.117318925881307,  0.617318925881307 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 3    coordinates: [  0.117318925881307,  0.117318925881307,  0.882681074118693 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 4    coordinates: [  0.117318925881307,  0.382681074118693,  0.617318925881307 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 5    coordinates: [  0.632681074118693,  0.132681074118693,  0.867318925881307 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 6    coordinates: [  0.132681074118693,  0.867318925881307,  0.632681074118693 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 7    coordinates: [  0.382681074118693,  0.382681074118693,  0.882681074118693 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 8    coordinates: [  0.867318925881307,  0.132681074118693,  0.632681074118693 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 9    coordinates: [  0.367318925881307,  0.367318925881307,  0.367318925881307 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 10    coordinates: [  0.382681074118693,  0.617318925881307,  0.117318925881307 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 11    coordinates: [  0.117318925881307,  0.617318925881307,  0.382681074118693 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 12    coordinates: [  0.117318925881307,  0.882681074118693,  0.117318925881307 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 13    coordinates: [  0.632681074118693,  0.632681074118693,  0.367318925881307 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 14    coordinates: [  0.132681074118693,  0.367318925881307,  0.132681074118693 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 15    coordinates: [  0.382681074118693,  0.882681074118693,  0.382681074118693 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 16    coordinates: [  0.867318925881307,  0.632681074118693,  0.132681074118693 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 17    coordinates: [  0.867318925881307,  0.867318925881307,  0.367318925881307 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 18    coordinates: [  0.882681074118693,  0.117318925881307,  0.117318925881307 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 19    coordinates: [  0.617318925881307,  0.117318925881307,  0.382681074118693 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 20    coordinates: [  0.617318925881307,  0.382681074118693,  0.117318925881307 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 21    coordinates: [  0.132681074118693,  0.132681074118693,  0.367318925881307 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 22    coordinates: [  0.632681074118693,  0.867318925881307,  0.132681074118693 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 23    coordinates: [  0.882681074118693,  0.382681074118693,  0.382681074118693 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 24    coordinates: [  0.367318925881307,  0.132681074118693,  0.132681074118693 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 25    coordinates: [  0.867318925881307,  0.367318925881307,  0.867318925881307 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 26    coordinates: [  0.882681074118693,  0.617318925881307,  0.617318925881307 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 27    coordinates: [  0.617318925881307,  0.617318925881307,  0.882681074118693 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 28    coordinates: [  0.617318925881307,  0.882681074118693,  0.617318925881307 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 29    coordinates: [  0.132681074118693,  0.632681074118693,  0.867318925881307 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 30    coordinates: [  0.632681074118693,  0.367318925881307,  0.632681074118693 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 31    coordinates: [  0.882681074118693,  0.882681074118693,  0.882681074118693 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 32    coordinates: [  0.367318925881307,  0.632681074118693,  0.632681074118693 ]    mass: 32.065000    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Tm # 41    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 42    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 43    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 44    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 46    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 47    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 48    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 49    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 50    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 51    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 53    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 55    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 56    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 44supercell:  lattice:  - [    11.017755279999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.017755279999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.017755279999998 ] # c  points:  - symbol: S # 1    coordinates: [  0.367318925881307,  0.867318925881307,  0.867318925881307 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 2    coordinates: [  0.382681074118693,  0.117318925881307,  0.617318925881307 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 3    coordinates: [  0.117318925881307,  0.117318925881307,  0.882681074118693 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 4    coordinates: [  0.117318925881307,  0.382681074118693,  0.617318925881307 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 5    coordinates: [  0.632681074118693,  0.132681074118693,  0.867318925881307 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 6    coordinates: [  0.132681074118693,  0.867318925881307,  0.632681074118693 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 7    coordinates: [  0.382681074118693,  0.382681074118693,  0.882681074118693 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 8    coordinates: [  0.867318925881307,  0.132681074118693,  0.632681074118693 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 9    coordinates: [  0.367318925881307,  0.367318925881307,  0.367318925881307 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 10    coordinates: [  0.382681074118693,  0.617318925881307,  0.117318925881307 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 11    coordinates: [  0.117318925881307,  0.617318925881307,  0.382681074118693 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 12    coordinates: [  0.117318925881307,  0.882681074118693,  0.117318925881307 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 13    coordinates: [  0.632681074118693,  0.632681074118693,  0.367318925881307 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 14    coordinates: [  0.132681074118693,  0.367318925881307,  0.132681074118693 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 15    coordinates: [  0.382681074118693,  0.882681074118693,  0.382681074118693 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 16    coordinates: [  0.867318925881307,  0.632681074118693,  0.132681074118693 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 17    coordinates: [  0.867318925881307,  0.867318925881307,  0.367318925881307 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 18    coordinates: [  0.882681074118693,  0.117318925881307,  0.117318925881307 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 19    coordinates: [  0.617318925881307,  0.117318925881307,  0.382681074118693 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 20    coordinates: [  0.617318925881307,  0.382681074118693,  0.117318925881307 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 21    coordinates: [  0.132681074118693,  0.132681074118693,  0.367318925881307 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 22    coordinates: [  0.632681074118693,  0.867318925881307,  0.132681074118693 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 23    coordinates: [  0.882681074118693,  0.382681074118693,  0.382681074118693 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 24    coordinates: [  0.367318925881307,  0.132681074118693,  0.132681074118693 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 25    coordinates: [  0.867318925881307,  0.367318925881307,  0.867318925881307 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 26    coordinates: [  0.882681074118693,  0.617318925881307,  0.617318925881307 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 27    coordinates: [  0.617318925881307,  0.617318925881307,  0.882681074118693 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 28    coordinates: [  0.617318925881307,  0.882681074118693,  0.617318925881307 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 29    coordinates: [  0.132681074118693,  0.632681074118693,  0.867318925881307 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 30    coordinates: [  0.632681074118693,  0.367318925881307,  0.632681074118693 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 31    coordinates: [  0.882681074118693,  0.882681074118693,  0.882681074118693 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 32    coordinates: [  0.367318925881307,  0.632681074118693,  0.632681074118693 ]    mass: 32.065000    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Tm # 41    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 42    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 43    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 44    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 46    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 47    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 48    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 49    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 50    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 51    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 53    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 55    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 56    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 44nac:  born_effective_charge:  - # 1 (S)    - [ -2.525576408571422, -0.210036150000000, -0.210036150000000 ]    - [ -0.210036150000000, -2.525576408571422, -0.210036150000000 ]    - [ -0.210036150000000, -0.210036150000000, -2.525576408571422 ]  - # 2 (S)    - [ -2.525576408571422,  0.210036150000000,  0.210036150000000 ]    - [  0.210036150000000, -2.525576408571422, -0.210036150000000 ]    - [  0.210036150000000, -0.210036150000000, -2.525576408571422 ]  - # 3 (S)    - [ -2.525576408571422, -0.210036150000000,  0.210036150000000 ]    - [ -0.210036150000000, -2.525576408571422,  0.210036150000000 ]    - [  0.210036150000000,  0.210036150000000, -2.525576408571422 ]  - # 4 (S)    - [ -2.525576408571422,  0.210036150000000, -0.210036150000000 ]    - [  0.210036150000000, -2.525576408571422,  0.210036150000000 ]    - [ -0.210036150000000,  0.210036150000000, -2.525576408571422 ]  - # 5 (S)    - [ -2.525576408571422, -0.210036150000000,  0.210036150000000 ]    - [ -0.210036150000000, -2.525576408571422,  0.210036150000000 ]    - [  0.210036150000000,  0.210036150000000, -2.525576408571422 ]  - # 6 (S)    - [ -2.525576408571422,  0.210036150000000, -0.210036150000000 ]    - [  0.210036150000000, -2.525576408571422,  0.210036150000000 ]    - [ -0.210036150000000,  0.210036150000000, -2.525576408571422 ]  - # 7 (S)    - [ -2.525576408571422, -0.210036150000000, -0.210036150000000 ]    - [ -0.210036150000000, -2.525576408571422, -0.210036150000000 ]    - [ -0.210036150000000, -0.210036150000000, -2.525576408571422 ]  - # 8 (S)    - [ -2.525576408571422,  0.210036150000000,  0.210036150000000 ]    - [  0.210036150000000, -2.525576408571422, -0.210036150000000 ]    - [  0.210036150000000, -0.210036150000000, -2.525576408571422 ]  - # 9 (Cd)    - [  2.587706011428565,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.587706011428565,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.587706011428565 ]  - # 10 (Cd)    - [  2.587706011428565,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.587706011428565,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.587706011428565 ]  - # 11 (Tm)    - [  3.757299811428564, -0.439531340000001, -0.439531340000001 ]    - [ -0.439531340000001,  3.757299811428564,  0.439531340000001 ]    - [ -0.439531340000001,  0.439531340000001,  3.757299811428564 ]  - # 12 (Tm)    - [  3.757299811428564,  0.439531340000001,  0.439531340000001 ]    - [  0.439531340000001,  3.757299811428564,  0.439531340000001 ]    - [  0.439531340000001,  0.439531340000001,  3.757299811428564 ]  - # 13 (Tm)    - [  3.757299811428564, -0.439531340000001,  0.439531340000001 ]    - [ -0.439531340000001,  3.757299811428564, -0.439531340000001 ]    - [  0.439531340000001, -0.439531340000001,  3.757299811428564 ]  - # 14 (Tm)    - [  3.757299811428564,  0.439531340000001, -0.439531340000001 ]    - [  0.439531340000001,  3.757299811428564, -0.439531340000001 ]    - [ -0.439531340000001, -0.439531340000001,  3.757299811428564 ]  dielectric_constant:    - [  6.489302060000001,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  6.489302060000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.489302060000001 ]  unit_conversion_factor: 14.399652displacement_pairs:- atom:    1  displacement:    [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 1  paired_with:  - atom:    1    pair_distance: 0.00000000    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 7, 8, 9, 10 ]  - atom:    2    pair_distance: 3.89904016    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: 3.89904016    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: 6.60949480    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: 4.13472942    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: 3.65600005    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: 5.34498368    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: 6.75121432    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: 7.79072947    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 53, 54, 55, 56 ]  - atom:   13    pair_distance: 6.75121432    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:   14    pair_distance: 6.75121432    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: 7.79072947    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: 6.60949480    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: [ 75, 76, 77, 78 ]  - atom:   19    pair_distance: 6.60949480    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:   23    pair_distance: 9.24849530    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:   24    pair_distance: 4.13472942    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: 6.60949480    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: [ 93, 94, 95, 96 ]  - atom:   27    pair_distance: 3.89904016    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 97, 98, 99, 100, 101, 102 ]  - atom:   31    pair_distance: 5.34498368    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:   32    pair_distance: 3.65600005    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: 4.59550382    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 111, 112, 113, 114, 115, 116 ]  - atom:   34    pair_distance: 2.53199432    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 117, 118, 119, 120 ]  - atom:   36    pair_distance: 5.90710611    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: 7.30282231    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: 5.90710611    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 129, 130, 131, 132, 133, 134 ]  - atom:   39    pair_distance: 4.59550382    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: 2.67249184    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: [ 139, 140, 141, 142 ]  - atom:   42    pair_distance: 4.62424765    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: [ 143, 144, 145, 146 ]  - atom:   43    pair_distance: 2.67249184    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: [ 147, 148, 149, 150, 151, 152 ]  - atom:   45    pair_distance: 8.12236744    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: [ 153, 154, 155, 156 ]  - atom:   46    pair_distance: 4.82166899    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: [ 157, 158, 159, 160 ]  - atom:   47    pair_distance: 6.12290335    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:   49    pair_distance: 6.12290335    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 167, 168, 169, 170, 171, 172 ]  - atom:   50    pair_distance: 4.82166899    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 173, 174, 175, 176, 177, 178 ]  - atom:   51    pair_distance: 8.12236744    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 179, 180, 181, 182, 183, 184 ]  - atom:   52    pair_distance: 6.12290335    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 185, 186, 187, 188, 189, 190 ]- atom:    1  displacement:    [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 2  paired_with:  - atom:    1    pair_distance: 0.00000000    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 191, 192, 193, 194 ]  - atom:    2    pair_distance: 3.89904016    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: 3.89904016    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:    8    pair_distance: 4.82166899    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: [ 797, 798, 799, 800, 801, 802 ]  - atom:    9    pair_distance: 8.12236744    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: [ 803, 804, 805, 806 ]  - atom:   13    pair_distance: 8.12236744    displacements:    - [  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: [ 829, 830, 831, 832, 833, 834 ]  - atom:   23    pair_distance: 8.12236744    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: [ 835, 836, 837, 838 ]  - atom:   24    pair_distance: 4.82166899    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 839, 840, 841, 842 ]  - atom:   26    pair_distance: 4.82166899    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 843, 844, 845, 846 ]  - atom:   27    pair_distance: 6.12290335    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: [ 847, 848, 849, 850, 851, 852 ]  - atom:   31    pair_distance: 2.67249184    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: [ 853, 854, 855, 856 ]  - atom:   32    pair_distance: 4.62424765    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 857, 858, 859, 860 ]  - atom:   33    pair_distance: 4.56772004    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 861, 862, 863, 864, 865, 866 ]  - atom:   34    pair_distance: 4.56772004    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: [ 867, 868, 869, 870 ]  - atom:   36    pair_distance: 7.15624197    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: [ 871, 872, 873, 874 ]  - atom:   37    pair_distance: 7.15624197    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: [ 875, 876, 877, 878 ]  - atom:   38    pair_distance: 4.56772004    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: [ 879, 880, 881, 882, 883, 884 ]  - atom:   39    pair_distance: 4.56772004    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 885, 886, 887, 888 ]  - atom:   41    pair_distance: 0.00000000    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 889, 890, 891, 892 ]  - atom:   42    pair_distance: 3.89536474    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: [ 893, 894, 895, 896 ]  - atom:   43    pair_distance: 3.89536474    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: [ 897, 898, 899, 900, 901, 902 ]  - atom:   45    pair_distance: 7.79072947    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 903, 904, 905, 906 ]  - atom:   46    pair_distance: 3.89536474    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: [ 907, 908, 909, 910 ]  - atom:   47    pair_distance: 6.74696964    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: [ 911, 912, 913, 914, 915, 916 ]  - atom:   49    pair_distance: 7.79072947    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 917, 918, 919, 920, 921, 922 ]  - atom:   50    pair_distance: 6.74696964    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 923, 924, 925, 926, 927, 928 ]  - atom:   51    pair_distance: 6.74696964    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 929, 930, 931, 932, 933, 934 ]  - atom:   52    pair_distance: 3.89536474    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 935, 936, 937, 938, 939, 940 ]displacement_pair_info:  number_of_singles: 6  number_of_pairs: 934  duplicated_supercell_ids: # 0 means perfect supercell  - [ 375, 111 ]  - [ 474, 112 ]  - [ 376, 295 ]  - [ 475, 296 ]  - [ 575, 141 ]  - [ 759, 142 ]  - [ 576, 325 ]  - [ 760, 326 ]  - [ 677, 446 ]  - [ 861, 447 ]  - [ 678, 545 ]  - [ 862, 546 ]  - [ 194, 0 ]  - [ 10, 0 ]  - [ 193, 0 ]  - [ 9, 0 ]  - [ 892, 0 ]  - [ 708, 0 ]  - [ 891, 0 ]  - [ 707, 0 ]