# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/35becb63-b79e-435e-8636-ee932b8e1da0/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 Dy2CdS4 / Fd-3m (227) / materials id 16267](https://mdr.nims.go.jp/datasets/1e46c4e6-0aa1-414e-9600-9fc4ac596d12)

## 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,     5.563651144999999,     5.563651144999999 ] # a  - [     5.563651144999999,     0.000000000000000,     5.563651144999999 ] # b  - [     5.563651144999999,     5.563651144999999,     0.000000000000000 ] # c  points:  - symbol: S # 1    coordinates: [  0.854449326971201,  0.381850224342933,  0.381850224342933 ]    mass: 32.065000  - symbol: S # 2    coordinates: [  0.868149775657067,  0.868149775657067,  0.395550673028799 ]    mass: 32.065000  - symbol: S # 3    coordinates: [  0.868149775657067,  0.395550673028799,  0.868149775657067 ]    mass: 32.065000  - symbol: S # 4    coordinates: [  0.868149775657067,  0.868149775657067,  0.868149775657067 ]    mass: 32.065000  - symbol: S # 5    coordinates: [  0.381850224342933,  0.854449326971201,  0.381850224342933 ]    mass: 32.065000  - symbol: S # 6    coordinates: [  0.381850224342933,  0.381850224342933,  0.381850224342933 ]    mass: 32.065000  - symbol: S # 7    coordinates: [  0.395550673028799,  0.868149775657067,  0.868149775657067 ]    mass: 32.065000  - symbol: S # 8    coordinates: [  0.381850224342933,  0.381850224342933,  0.854449326971201 ]    mass: 32.065000  - symbol: Cd # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Cd # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Dy # 11    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 162.500000  - symbol: Dy # 12    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 162.500000  - symbol: Dy # 13    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 162.500000  - symbol: Dy # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 162.500000  reciprocal_lattice: # without 2pi  - [    -0.089869042283384,     0.089869042283384,     0.089869042283384 ] # a*  - [     0.089869042283384,    -0.089869042283384,     0.089869042283384 ] # b*  - [     0.089869042283384,     0.089869042283384,    -0.089869042283384 ] # c*unit_cell:  lattice:  - [    11.127302289999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.127302289999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.127302289999998 ] # c  points:  - symbol: S # 1    coordinates: [  0.881850224342933,  0.118149775657067,  0.618149775657067 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 2    coordinates: [  0.131850224342933,  0.131850224342933,  0.868149775657067 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 3    coordinates: [  0.131850224342933,  0.368149775657067,  0.631850224342933 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 4    coordinates: [  0.368149775657067,  0.368149775657067,  0.868149775657067 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 5    coordinates: [  0.118149775657067,  0.881850224342933,  0.618149775657067 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 6    coordinates: [  0.381850224342933,  0.881850224342933,  0.881850224342933 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 7    coordinates: [  0.368149775657067,  0.131850224342933,  0.631850224342933 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 8    coordinates: [  0.618149775657067,  0.118149775657067,  0.881850224342933 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 9    coordinates: [  0.881850224342933,  0.618149775657067,  0.118149775657067 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 10    coordinates: [  0.131850224342933,  0.631850224342933,  0.368149775657067 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 11    coordinates: [  0.131850224342933,  0.868149775657067,  0.131850224342933 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 12    coordinates: [  0.368149775657067,  0.868149775657067,  0.368149775657067 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 13    coordinates: [  0.118149775657067,  0.381850224342933,  0.118149775657067 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 14    coordinates: [  0.381850224342933,  0.381850224342933,  0.381850224342933 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 15    coordinates: [  0.368149775657067,  0.631850224342933,  0.131850224342933 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 16    coordinates: [  0.618149775657067,  0.618149775657067,  0.381850224342933 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 17    coordinates: [  0.381850224342933,  0.118149775657067,  0.118149775657067 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 18    coordinates: [  0.631850224342933,  0.131850224342933,  0.368149775657067 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 19    coordinates: [  0.631850224342933,  0.368149775657067,  0.131850224342933 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 20    coordinates: [  0.868149775657067,  0.368149775657067,  0.368149775657067 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 21    coordinates: [  0.618149775657067,  0.881850224342933,  0.118149775657067 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 22    coordinates: [  0.881850224342933,  0.881850224342933,  0.381850224342933 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 23    coordinates: [  0.868149775657067,  0.131850224342933,  0.131850224342933 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 24    coordinates: [  0.118149775657067,  0.118149775657067,  0.381850224342933 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 25    coordinates: [  0.381850224342933,  0.618149775657067,  0.618149775657067 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 26    coordinates: [  0.631850224342933,  0.631850224342933,  0.868149775657067 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 27    coordinates: [  0.631850224342933,  0.868149775657067,  0.631850224342933 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 28    coordinates: [  0.868149775657067,  0.868149775657067,  0.868149775657067 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 29    coordinates: [  0.618149775657067,  0.381850224342933,  0.618149775657067 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 30    coordinates: [  0.881850224342933,  0.381850224342933,  0.881850224342933 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 31    coordinates: [  0.868149775657067,  0.631850224342933,  0.631850224342933 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 32    coordinates: [  0.118149775657067,  0.618149775657067,  0.881850224342933 ]    mass: 32.065000    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Dy # 41    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 42    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 43    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 44    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 45    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 48    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 49    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 50    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 51    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 52    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 54    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 55    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 56    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 44supercell:  lattice:  - [    11.127302289999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.127302289999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.127302289999998 ] # c  points:  - symbol: S # 1    coordinates: [  0.881850224342933,  0.118149775657067,  0.618149775657067 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 2    coordinates: [  0.131850224342933,  0.131850224342933,  0.868149775657067 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 3    coordinates: [  0.131850224342933,  0.368149775657067,  0.631850224342933 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 4    coordinates: [  0.368149775657067,  0.368149775657067,  0.868149775657067 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 5    coordinates: [  0.118149775657067,  0.881850224342933,  0.618149775657067 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 6    coordinates: [  0.381850224342933,  0.881850224342933,  0.881850224342933 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 7    coordinates: [  0.368149775657067,  0.131850224342933,  0.631850224342933 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 8    coordinates: [  0.618149775657067,  0.118149775657067,  0.881850224342933 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 9    coordinates: [  0.881850224342933,  0.618149775657067,  0.118149775657067 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 10    coordinates: [  0.131850224342933,  0.631850224342933,  0.368149775657067 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 11    coordinates: [  0.131850224342933,  0.868149775657067,  0.131850224342933 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 12    coordinates: [  0.368149775657067,  0.868149775657067,  0.368149775657067 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 13    coordinates: [  0.118149775657067,  0.381850224342933,  0.118149775657067 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 14    coordinates: [  0.381850224342933,  0.381850224342933,  0.381850224342933 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 15    coordinates: [  0.368149775657067,  0.631850224342933,  0.131850224342933 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 16    coordinates: [  0.618149775657067,  0.618149775657067,  0.381850224342933 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 17    coordinates: [  0.381850224342933,  0.118149775657067,  0.118149775657067 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 18    coordinates: [  0.631850224342933,  0.131850224342933,  0.368149775657067 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 19    coordinates: [  0.631850224342933,  0.368149775657067,  0.131850224342933 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 20    coordinates: [  0.868149775657067,  0.368149775657067,  0.368149775657067 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 21    coordinates: [  0.618149775657067,  0.881850224342933,  0.118149775657067 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 22    coordinates: [  0.881850224342933,  0.881850224342933,  0.381850224342933 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 23    coordinates: [  0.868149775657067,  0.131850224342933,  0.131850224342933 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 24    coordinates: [  0.118149775657067,  0.118149775657067,  0.381850224342933 ]    mass: 32.065000    reduced_to: 8  - symbol: S # 25    coordinates: [  0.381850224342933,  0.618149775657067,  0.618149775657067 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 26    coordinates: [  0.631850224342933,  0.631850224342933,  0.868149775657067 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 27    coordinates: [  0.631850224342933,  0.868149775657067,  0.631850224342933 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 28    coordinates: [  0.868149775657067,  0.868149775657067,  0.868149775657067 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 29    coordinates: [  0.618149775657067,  0.381850224342933,  0.618149775657067 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 30    coordinates: [  0.881850224342933,  0.381850224342933,  0.881850224342933 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 31    coordinates: [  0.868149775657067,  0.631850224342933,  0.631850224342933 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 32    coordinates: [  0.118149775657067,  0.618149775657067,  0.881850224342933 ]    mass: 32.065000    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Dy # 41    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 42    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 43    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 44    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 45    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 48    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 49    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 50    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 51    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 52    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 54    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 55    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 56    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 44nac:  born_effective_charge:  - # 1 (S)    - [ -2.577014221428573,  0.225567130000001,  0.225567130000001 ]    - [  0.225567130000001, -2.577014221428573, -0.225567130000001 ]    - [  0.225567130000001, -0.225567130000001, -2.577014221428573 ]  - # 2 (S)    - [ -2.577014221428573, -0.225567130000001,  0.225567130000001 ]    - [ -0.225567130000001, -2.577014221428573,  0.225567130000001 ]    - [  0.225567130000001,  0.225567130000001, -2.577014221428573 ]  - # 3 (S)    - [ -2.577014221428573,  0.225567130000001, -0.225567130000001 ]    - [  0.225567130000001, -2.577014221428573,  0.225567130000001 ]    - [ -0.225567130000001,  0.225567130000001, -2.577014221428573 ]  - # 4 (S)    - [ -2.577014221428573, -0.225567130000001, -0.225567130000001 ]    - [ -0.225567130000001, -2.577014221428573, -0.225567130000001 ]    - [ -0.225567130000001, -0.225567130000001, -2.577014221428573 ]  - # 5 (S)    - [ -2.577014221428573,  0.225567130000001, -0.225567130000001 ]    - [  0.225567130000001, -2.577014221428573,  0.225567130000001 ]    - [ -0.225567130000001,  0.225567130000001, -2.577014221428573 ]  - # 6 (S)    - [ -2.577014221428573, -0.225567130000001, -0.225567130000001 ]    - [ -0.225567130000001, -2.577014221428573, -0.225567130000001 ]    - [ -0.225567130000001, -0.225567130000001, -2.577014221428573 ]  - # 7 (S)    - [ -2.577014221428573,  0.225567130000001,  0.225567130000001 ]    - [  0.225567130000001, -2.577014221428573, -0.225567130000001 ]    - [  0.225567130000001, -0.225567130000001, -2.577014221428573 ]  - # 8 (S)    - [ -2.577014221428573, -0.225567130000001,  0.225567130000001 ]    - [ -0.225567130000001, -2.577014221428573,  0.225567130000001 ]    - [  0.225567130000001,  0.225567130000001, -2.577014221428573 ]  - # 9 (Cd)    - [  2.628316468571442,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.628316468571442,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.628316468571442 ]  - # 10 (Cd)    - [  2.628316468571442,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.628316468571442,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.628316468571442 ]  - # 11 (Dy)    - [  3.839870208571428,  0.430933030000000, -0.430933030000000 ]    - [  0.430933030000000,  3.839870208571428, -0.430933030000000 ]    - [ -0.430933030000000, -0.430933030000000,  3.839870208571428 ]  - # 12 (Dy)    - [  3.839870208571428, -0.430933030000000, -0.430933030000000 ]    - [ -0.430933030000000,  3.839870208571428,  0.430933030000000 ]    - [ -0.430933030000000,  0.430933030000000,  3.839870208571428 ]  - # 13 (Dy)    - [  3.839870208571428,  0.430933030000000,  0.430933030000000 ]    - [  0.430933030000000,  3.839870208571428,  0.430933030000000 ]    - [  0.430933030000000,  0.430933030000000,  3.839870208571428 ]  - # 14 (Dy)    - [  3.839870208571428, -0.430933030000000,  0.430933030000000 ]    - [ -0.430933030000000,  3.839870208571428, -0.430933030000000 ]    - [  0.430933030000000, -0.430933030000000,  3.839870208571428 ]  dielectric_constant:    - [  6.589929919999997,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  6.589929919999997,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.589929919999997 ]  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: 3.93704810    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:    4    pair_distance: 6.69015809    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 17, 18, 19, 20 ]  - atom:    5    pair_distance: 3.71849996    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 21, 22, 23, 24, 25, 26 ]  - atom:    6    pair_distance: 6.81746306    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: [ 27, 28, 29, 30, 31, 32 ]  - atom:    7    pair_distance: 5.41549533    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: [ 33, 34, 35, 36 ]  - atom:    8    pair_distance: 4.14969094    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 37, 38, 39, 40, 41, 42 ]  - atom:    9    pair_distance: 7.86819091    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 43, 44, 45, 46 ]  - atom:   10    pair_distance: 6.69015809    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:   12    pair_distance: 6.69015809    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: 6.81746306    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:   15    pair_distance: 9.37247699    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 63, 64, 65, 66 ]  - atom:   16    pair_distance: 6.81746306    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 67, 68, 69, 70, 71, 72 ]  - atom:   17    pair_distance: 7.86819091    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73, 74, 75, 76, 77, 78 ]  - atom:   18    pair_distance: 3.93704810    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:   19    pair_distance: 6.69015809    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 85, 86, 87, 88, 89, 90 ]  - atom:   20    pair_distance: 3.93704810    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 91, 92, 93, 94, 95, 96 ]  - atom:   22    pair_distance: 3.71849996    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 97, 98, 99, 100 ]  - atom:   23    pair_distance: 5.41549533    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 101, 102, 103, 104, 105, 106 ]  - atom:   30    pair_distance: 4.14969094    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 107, 108, 109, 110 ]  - atom:   33    pair_distance: 5.97623152    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: 4.63794092    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: [ 117, 118, 119, 120, 121, 122 ]  - atom:   37    pair_distance: 5.97623152    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: [ 123, 124, 125, 126 ]  - atom:   38    pair_distance: 4.63794092    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: [ 127, 128, 129, 130 ]  - atom:   39    pair_distance: 2.54115635    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 131, 132, 133, 134 ]  - atom:   40    pair_distance: 7.35941958    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: 2.70774767    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: 4.86386448    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: 2.70774767    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: [ 151, 152, 153, 154 ]  - atom:   44    pair_distance: 6.18757719    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 155, 156, 157, 158, 159, 160 ]  - atom:   45    pair_distance: 6.18757719    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:   47    pair_distance: 8.21851441    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 167, 168, 169, 170 ]  - atom:   48    pair_distance: 8.21851441    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 171, 172, 173, 174, 175, 176 ]  - atom:   50    pair_distance: 4.68623849    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: [ 177, 178, 179, 180 ]  - atom:   51    pair_distance: 6.18757719    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: [ 181, 182, 183, 184, 185, 186 ]  - atom:   54    pair_distance: 4.86386448    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: 3.93704810    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:    4    pair_distance: 6.69015809    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: [ 201, 202, 203, 204 ]  - 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atom:   24    pair_distance: 4.68623849    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: 4.68623849    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 843, 844, 845, 846 ]  - atom:   27    pair_distance: 2.70774767    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 847, 848, 849, 850 ]  - atom:   28    pair_distance: 2.70774767    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 851, 852, 853, 854, 855, 856 ]  - atom:   32    pair_distance: 4.86386448    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: 4.61313583    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: [ 861, 862, 863, 864 ]  - atom:   34    pair_distance: 4.61313583    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: [ 865, 866, 867, 868, 869, 870 ]  - atom:   35    pair_distance: 7.22739484    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: 4.61313583    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: [ 875, 876, 877, 878, 879, 880 ]  - atom:   38    pair_distance: 4.61313583    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 881, 882, 883, 884 ]  - atom:   40    pair_distance: 7.22739484    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: 3.93409545    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 893, 894, 895, 896, 897, 898 ]  - atom:   43    pair_distance: 3.93409545    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: [ 899, 900, 901, 902, 903, 904 ]  - atom:   44    pair_distance: 6.81405321    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 905, 906, 907, 908, 909, 910 ]  - atom:   45    pair_distance: 7.86819091    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 911, 912, 913, 914 ]  - atom:   46    pair_distance: 6.81405321    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 915, 916, 917, 918, 919, 920 ]  - atom:   47    pair_distance: 6.81405321    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 921, 922, 923, 924, 925, 926 ]  - atom:   49    pair_distance: 7.86819091    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 927, 928, 929, 930, 931, 932 ]  - atom:   52    pair_distance: 3.93409545    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 933, 934, 935, 936 ]  - atom:   56    pair_distance: 3.93409545    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  - [ 375, 111 ]  - [ 474, 112 ]  - [ 376, 295 ]  - [ 475, 296 ]  - [ 573, 139 ]  - [ 757, 140 ]  - [ 574, 323 ]  - [ 758, 324 ]  - [ 679, 448 ]  - [ 863, 449 ]  - [ 680, 547 ]  - [ 864, 548 ]  - [ 194, 0 ]  - [ 10, 0 ]  - [ 193, 0 ]  - [ 9, 0 ]  - [ 892, 0 ]  - [ 708, 0 ]  - [ 891, 0 ]  - [ 707, 0 ]