# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0ac048af-b75b-4695-b4c3-778a455689c9/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 Zn(NO3)2 / Pa-3 (205) / materials id 772617](https://mdr.nims.go.jp/datasets/fb0d0912-b67c-4d35-a6b9-2b87109655fb)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.492294300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.492294300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.492294300000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Zn # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: N # 5    coordinates: [  0.823349976917544,  0.176650023082456,  0.676650023082456 ]    mass: 14.006700  - symbol: N # 6    coordinates: [  0.823349976917544,  0.323349976917544,  0.176650023082456 ]    mass: 14.006700  - symbol: N # 7    coordinates: [  0.676650023082456,  0.823349976917544,  0.176650023082456 ]    mass: 14.006700  - symbol: N # 8    coordinates: [  0.676650023082456,  0.676650023082456,  0.676650023082456 ]    mass: 14.006700  - symbol: N # 9    coordinates: [  0.323349976917544,  0.176650023082456,  0.823349976917544 ]    mass: 14.006700  - symbol: N # 10    coordinates: [  0.323349976917544,  0.323349976917544,  0.323349976917544 ]    mass: 14.006700  - symbol: N # 11    coordinates: [  0.176650023082456,  0.676650023082456,  0.823349976917544 ]    mass: 14.006700  - symbol: N # 12    coordinates: [  0.176650023082456,  0.823349976917544,  0.323349976917544 ]    mass: 14.006700  - symbol: O # 13    coordinates: [  0.944762221398733,  0.207490364896323,  0.182901512753277 ]    mass: 15.999400  - symbol: O # 14    coordinates: [  0.944762221398733,  0.292509635103677,  0.682901512753277 ]    mass: 15.999400  - symbol: O # 15    coordinates: [  0.817098487246723,  0.444762221398733,  0.292509635103677 ]    mass: 15.999400  - symbol: O # 16    coordinates: [  0.817098487246723,  0.055237778601267,  0.792509635103677 ]    mass: 15.999400  - symbol: O # 17    coordinates: [  0.792509635103677,  0.682901512753277,  0.555237778601267 ]    mass: 15.999400  - symbol: O # 18    coordinates: [  0.792509635103677,  0.817098487246723,  0.055237778601267 ]    mass: 15.999400  - symbol: O # 19    coordinates: [  0.707490364896323,  0.317098487246723,  0.055237778601267 ]    mass: 15.999400  - symbol: O # 20    coordinates: [  0.707490364896323,  0.182901512753277,  0.555237778601267 ]    mass: 15.999400  - symbol: O # 21    coordinates: [  0.682901512753277,  0.944762221398733,  0.292509635103677 ]    mass: 15.999400  - symbol: O # 22    coordinates: [  0.682901512753277,  0.555237778601267,  0.792509635103677 ]    mass: 15.999400  - symbol: O # 23    coordinates: [  0.555237778601267,  0.707490364896323,  0.182901512753277 ]    mass: 15.999400  - symbol: O # 24    coordinates: [  0.555237778601267,  0.792509635103677,  0.682901512753277 ]    mass: 15.999400  - symbol: O # 25    coordinates: [  0.444762221398733,  0.207490364896323,  0.317098487246723 ]    mass: 15.999400  - symbol: O # 26    coordinates: [  0.444762221398733,  0.292509635103677,  0.817098487246723 ]    mass: 15.999400  - symbol: O # 27    coordinates: [  0.317098487246723,  0.444762221398733,  0.207490364896323 ]    mass: 15.999400  - symbol: O # 28    coordinates: [  0.317098487246723,  0.055237778601267,  0.707490364896323 ]    mass: 15.999400  - symbol: O # 29    coordinates: [  0.292509635103677,  0.682901512753277,  0.944762221398733 ]    mass: 15.999400  - symbol: O # 30    coordinates: [  0.292509635103677,  0.817098487246723,  0.444762221398733 ]    mass: 15.999400  - symbol: O # 31    coordinates: [  0.207490364896323,  0.182901512753277,  0.944762221398733 ]    mass: 15.999400  - symbol: O # 32    coordinates: [  0.207490364896323,  0.317098487246723,  0.444762221398733 ]    mass: 15.999400  - symbol: O # 33    coordinates: [  0.182901512753277,  0.555237778601267,  0.707490364896323 ]    mass: 15.999400  - symbol: O # 34    coordinates: [  0.182901512753277,  0.944762221398733,  0.207490364896323 ]    mass: 15.999400  - symbol: O # 35    coordinates: [  0.055237778601267,  0.707490364896323,  0.317098487246723 ]    mass: 15.999400  - symbol: O # 36    coordinates: [  0.055237778601267,  0.792509635103677,  0.817098487246723 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.133470464447719,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.133470464447719,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.133470464447719 ] # c*unit_cell:  lattice:  - [     7.492294300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.492294300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.492294300000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 2  - symbol: Zn # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 3  - symbol: Zn # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 4  - symbol: N # 5    coordinates: [  0.823349976917544,  0.176650023082456,  0.676650023082456 ]    mass: 14.006700    reduced_to: 5  - symbol: N # 6    coordinates: [  0.823349976917544,  0.323349976917544,  0.176650023082456 ]    mass: 14.006700    reduced_to: 6  - symbol: N # 7    coordinates: [  0.676650023082456,  0.823349976917544,  0.176650023082456 ]    mass: 14.006700    reduced_to: 7  - symbol: N # 8    coordinates: [  0.676650023082456,  0.676650023082456,  0.676650023082456 ]    mass: 14.006700    reduced_to: 8  - symbol: N # 9    coordinates: [  0.323349976917544,  0.176650023082456,  0.823349976917544 ]    mass: 14.006700    reduced_to: 9  - symbol: N # 10    coordinates: [  0.323349976917544,  0.323349976917544,  0.323349976917544 ]    mass: 14.006700    reduced_to: 10  - symbol: N # 11    coordinates: [  0.176650023082456,  0.676650023082456,  0.823349976917544 ]    mass: 14.006700    reduced_to: 11  - symbol: N # 12    coordinates: [  0.176650023082456,  0.823349976917544,  0.323349976917544 ]    mass: 14.006700    reduced_to: 12  - symbol: O # 13    coordinates: [  0.944762221398733,  0.207490364896323,  0.182901512753277 ]    mass: 15.999400    reduced_to: 13  - symbol: O # 14    coordinates: [  0.944762221398733,  0.292509635103677,  0.682901512753277 ]    mass: 15.999400    reduced_to: 14  - symbol: O # 15    coordinates: [  0.817098487246723,  0.444762221398733,  0.292509635103677 ]    mass: 15.999400    reduced_to: 15  - symbol: O # 16    coordinates: [  0.817098487246723,  0.055237778601267,  0.792509635103677 ]    mass: 15.999400    reduced_to: 16  - symbol: O # 17    coordinates: [  0.792509635103677,  0.682901512753277,  0.555237778601267 ]    mass: 15.999400    reduced_to: 17  - symbol: O # 18    coordinates: [  0.792509635103677,  0.817098487246723,  0.055237778601267 ]    mass: 15.999400    reduced_to: 18  - symbol: O # 19    coordinates: [  0.707490364896323,  0.317098487246723,  0.055237778601267 ]    mass: 15.999400    reduced_to: 19  - symbol: O # 20    coordinates: [  0.707490364896323,  0.182901512753277,  0.555237778601267 ]    mass: 15.999400    reduced_to: 20  - symbol: O # 21    coordinates: [  0.682901512753277,  0.944762221398733,  0.292509635103677 ]    mass: 15.999400    reduced_to: 21  - symbol: O # 22    coordinates: [  0.682901512753277,  0.555237778601267,  0.792509635103677 ]    mass: 15.999400    reduced_to: 22  - symbol: O # 23    coordinates: [  0.555237778601267,  0.707490364896323,  0.182901512753277 ]    mass: 15.999400    reduced_to: 23  - symbol: O # 24    coordinates: [  0.555237778601267,  0.792509635103677,  0.682901512753277 ]    mass: 15.999400    reduced_to: 24  - symbol: O # 25    coordinates: [  0.444762221398733,  0.207490364896323,  0.317098487246723 ]    mass: 15.999400    reduced_to: 25  - symbol: O # 26    coordinates: [  0.444762221398733,  0.292509635103677,  0.817098487246723 ]    mass: 15.999400    reduced_to: 26  - symbol: O # 27    coordinates: [  0.317098487246723,  0.444762221398733,  0.207490364896323 ]    mass: 15.999400    reduced_to: 27  - symbol: O # 28    coordinates: [  0.317098487246723,  0.055237778601267,  0.707490364896323 ]    mass: 15.999400    reduced_to: 28  - symbol: O # 29    coordinates: [  0.292509635103677,  0.682901512753277,  0.944762221398733 ]    mass: 15.999400    reduced_to: 29  - symbol: O # 30    coordinates: [  0.292509635103677,  0.817098487246723,  0.444762221398733 ]    mass: 15.999400    reduced_to: 30  - symbol: O # 31    coordinates: [  0.207490364896323,  0.182901512753277,  0.944762221398733 ]    mass: 15.999400    reduced_to: 31  - symbol: O # 32    coordinates: [  0.207490364896323,  0.317098487246723,  0.444762221398733 ]    mass: 15.999400    reduced_to: 32  - symbol: O # 33    coordinates: [  0.182901512753277,  0.555237778601267,  0.707490364896323 ]    mass: 15.999400    reduced_to: 33  - symbol: O # 34    coordinates: [  0.182901512753277,  0.944762221398733,  0.207490364896323 ]    mass: 15.999400    reduced_to: 34  - symbol: O # 35    coordinates: [  0.055237778601267,  0.707490364896323,  0.317098487246723 ]    mass: 15.999400    reduced_to: 35  - symbol: O # 36    coordinates: [  0.055237778601267,  0.792509635103677,  0.817098487246723 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [     7.492294300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.492294300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.492294300000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 2  - symbol: Zn # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 3  - symbol: Zn # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 4  - symbol: N # 5    coordinates: [  0.823349976917544,  0.176650023082456,  0.676650023082456 ]    mass: 14.006700    reduced_to: 5  - symbol: N # 6    coordinates: [  0.823349976917544,  0.323349976917544,  0.176650023082456 ]    mass: 14.006700    reduced_to: 6  - symbol: N # 7    coordinates: [  0.676650023082456,  0.823349976917544,  0.176650023082456 ]    mass: 14.006700    reduced_to: 7  - symbol: N # 8    coordinates: [  0.676650023082456,  0.676650023082456,  0.676650023082456 ]    mass: 14.006700    reduced_to: 8  - symbol: N # 9    coordinates: [  0.323349976917544,  0.176650023082456,  0.823349976917544 ]    mass: 14.006700    reduced_to: 9  - symbol: N # 10    coordinates: [  0.323349976917544,  0.323349976917544,  0.323349976917544 ]    mass: 14.006700    reduced_to: 10  - symbol: N # 11    coordinates: [  0.176650023082456,  0.676650023082456,  0.823349976917544 ]    mass: 14.006700    reduced_to: 11  - symbol: N # 12    coordinates: [  0.176650023082456,  0.823349976917544,  0.323349976917544 ]    mass: 14.006700    reduced_to: 12  - symbol: O # 13    coordinates: [  0.944762221398733,  0.207490364896323,  0.182901512753277 ]    mass: 15.999400    reduced_to: 13  - symbol: O # 14    coordinates: [  0.944762221398733,  0.292509635103677,  0.682901512753277 ]    mass: 15.999400    reduced_to: 14  - symbol: O # 15    coordinates: [  0.817098487246723,  0.444762221398733,  0.292509635103677 ]    mass: 15.999400    reduced_to: 15  - symbol: O # 16    coordinates: [  0.817098487246723,  0.055237778601267,  0.792509635103677 ]    mass: 15.999400    reduced_to: 16  - symbol: O # 17    coordinates: [  0.792509635103677,  0.682901512753277,  0.555237778601267 ]    mass: 15.999400    reduced_to: 17  - symbol: O # 18    coordinates: [  0.792509635103677,  0.817098487246723,  0.055237778601267 ]    mass: 15.999400    reduced_to: 18  - symbol: O # 19    coordinates: [  0.707490364896323,  0.317098487246723,  0.055237778601267 ]    mass: 15.999400    reduced_to: 19  - symbol: O # 20    coordinates: [  0.707490364896323,  0.182901512753277,  0.555237778601267 ]    mass: 15.999400    reduced_to: 20  - symbol: O # 21    coordinates: [  0.682901512753277,  0.944762221398733,  0.292509635103677 ]    mass: 15.999400    reduced_to: 21  - symbol: O # 22    coordinates: [  0.682901512753277,  0.555237778601267,  0.792509635103677 ]    mass: 15.999400    reduced_to: 22  - symbol: O # 23    coordinates: [  0.555237778601267,  0.707490364896323,  0.182901512753277 ]    mass: 15.999400    reduced_to: 23  - symbol: O # 24    coordinates: [  0.555237778601267,  0.792509635103677,  0.682901512753277 ]    mass: 15.999400    reduced_to: 24  - symbol: O # 25    coordinates: [  0.444762221398733,  0.207490364896323,  0.317098487246723 ]    mass: 15.999400    reduced_to: 25  - symbol: O # 26    coordinates: [  0.444762221398733,  0.292509635103677,  0.817098487246723 ]    mass: 15.999400    reduced_to: 26  - symbol: O # 27    coordinates: [  0.317098487246723,  0.444762221398733,  0.207490364896323 ]    mass: 15.999400    reduced_to: 27  - symbol: O # 28    coordinates: [  0.317098487246723,  0.055237778601267,  0.707490364896323 ]    mass: 15.999400    reduced_to: 28  - symbol: O # 29    coordinates: [  0.292509635103677,  0.682901512753277,  0.944762221398733 ]    mass: 15.999400    reduced_to: 29  - symbol: O # 30    coordinates: [  0.292509635103677,  0.817098487246723,  0.444762221398733 ]    mass: 15.999400    reduced_to: 30  - symbol: O # 31    coordinates: [  0.207490364896323,  0.182901512753277,  0.944762221398733 ]    mass: 15.999400    reduced_to: 31  - symbol: O # 32    coordinates: [  0.207490364896323,  0.317098487246723,  0.444762221398733 ]    mass: 15.999400    reduced_to: 32  - symbol: O # 33    coordinates: [  0.182901512753277,  0.555237778601267,  0.707490364896323 ]    mass: 15.999400    reduced_to: 33  - symbol: O # 34    coordinates: [  0.182901512753277,  0.944762221398733,  0.207490364896323 ]    mass: 15.999400    reduced_to: 34  - symbol: O # 35    coordinates: [  0.055237778601267,  0.707490364896323,  0.317098487246723 ]    mass: 15.999400    reduced_to: 35  - symbol: O # 36    coordinates: [  0.055237778601267,  0.792509635103677,  0.817098487246723 ]    mass: 15.999400    reduced_to: 36nac:  born_effective_charge:  - # 1 (Zn)    - [  2.628503480000000,  0.025699290000000, -0.315793730000000 ]    - [  0.315793730000000,  2.628503480000000,  0.025699290000000 ]    - [ -0.025699290000000,  0.315793730000000,  2.628503480000000 ]  - # 2 (Zn)    - [  2.628503480000000, -0.025699290000000, -0.315793730000000 ]    - [ -0.315793730000000,  2.628503480000000, -0.025699290000000 ]    - [ -0.025699290000000, -0.315793730000000,  2.628503480000000 ]  - # 3 (Zn)    - [  2.628503480000000,  0.025699290000000,  0.315793730000000 ]    - [  0.315793730000000,  2.628503480000000, -0.025699290000000 ]    - [  0.025699290000000, -0.315793730000000,  2.628503480000000 ]  - # 4 (Zn)    - [  2.628503480000000, -0.025699290000000,  0.315793730000000 ]    - [ -0.315793730000000,  2.628503480000000,  0.025699290000000 ]    - [  0.025699290000000,  0.315793730000000,  2.628503480000000 ]  - # 5 (N)    - [  2.055373199999999,  0.478647990000000,  1.402578930000000 ]    - [  1.402578930000000,  2.055373199999999, -0.478647990000000 ]    - [  0.478647990000000, -1.402578930000000,  2.055373199999999 ]  - # 6 (N)    - [  2.055373199999999, -0.478647990000000,  1.402578930000000 ]    - [ -1.402578930000000,  2.055373199999999,  0.478647990000000 ]    - [  0.478647990000000,  1.402578930000000,  2.055373199999999 ]  - # 7 (N)    - [  2.055373199999999,  0.478647990000000, -1.402578930000000 ]    - [  1.402578930000000,  2.055373199999999,  0.478647990000000 ]    - [ -0.478647990000000,  1.402578930000000,  2.055373199999999 ]  - # 8 (N)    - [  2.055373199999999, -0.478647990000000, -1.402578930000000 ]    - [ -1.402578930000000,  2.055373199999999, -0.478647990000000 ]    - [ -0.478647990000000, -1.402578930000000,  2.055373199999999 ]  - # 9 (N)    - [  2.055373199999999,  0.478647990000000, -1.402578930000000 ]    - [  1.402578930000000,  2.055373199999999,  0.478647990000000 ]    - [ -0.478647990000000,  1.402578930000000,  2.055373199999999 ]  - # 10 (N)    - [  2.055373199999999, -0.478647990000000, -1.402578930000000 ]    - [ -1.402578930000000,  2.055373199999999, -0.478647990000000 ]    - [ -0.478647990000000, -1.402578930000000,  2.055373199999999 ]  - # 11 (N)    - [  2.055373199999999, -0.478647990000000,  1.402578930000000 ]    - [ -1.402578930000000,  2.055373199999999,  0.478647990000000 ]    - [  0.478647990000000,  1.402578930000000,  2.055373199999999 ]  - # 12 (N)    - [  2.055373199999999,  0.478647990000000,  1.402578930000000 ]    - [  1.402578930000000,  2.055373199999999, -0.478647990000000 ]    - [  0.478647990000000, -1.402578930000000,  2.055373199999999 ]  - # 13 (O)    - [ -1.264393829999999,  0.742356420000000, -0.144939810000000 ]    - [  1.015652940000000, -1.455629490000000, -0.199239190000000 ]    - [  0.078931890000000, -0.391133700000000, -0.649601620000000 ]  - # 14 (O)    - [ -1.264393829999999, -0.742356420000000, -0.144939810000000 ]    - [ -1.015652940000000, -1.455629490000000,  0.199239190000000 ]    - [  0.078931890000000,  0.391133700000000, -0.649601620000000 ]  - # 15 (O)    - [ -0.649601620000000, -0.078931890000000, -0.391133700000000 ]    - [  0.144939810000000, -1.264393829999999, -0.742356420000000 ]    - [ -0.199239190000000, -1.015652940000000, -1.455629490000000 ]  - # 16 (O)    - [ -0.649601620000000,  0.078931890000000, -0.391133700000000 ]    - [ -0.144939810000000, -1.264393829999999,  0.742356420000000 ]    - [ -0.199239190000000,  1.015652940000000, -1.455629490000000 ]  - # 17 (O)    - [ -1.455629490000000,  0.199239190000000,  1.015652940000000 ]    - [  0.391133700000000, -0.649601620000000, -0.078931890000000 ]    - [  0.742356420000000,  0.144939810000000, -1.264393829999999 ]  - # 18 (O)    - [ -1.455629490000000, -0.199239190000000,  1.015652940000000 ]    - [ -0.391133700000000, -0.649601620000000,  0.078931890000000 ]    - [  0.742356420000000, -0.144939810000000, -1.264393829999999 ]  - # 19 (O)    - [ -1.455629490000000,  0.199239190000000, -1.015652940000000 ]    - [  0.391133700000000, -0.649601620000000,  0.078931890000000 ]    - [ -0.742356420000000, -0.144939810000000, -1.264393829999999 ]  - # 20 (O)    - [ -1.455629490000000, -0.199239190000000, -1.015652940000000 ]    - [ -0.391133700000000, -0.649601620000000, -0.078931890000000 ]    - [ -0.742356420000000,  0.144939810000000, -1.264393829999999 ]  - # 21 (O)    - [ -0.649601620000000,  0.078931890000000,  0.391133700000000 ]    - [ -0.144939810000000, -1.264393829999999, -0.742356420000000 ]    - [  0.199239190000000, -1.015652940000000, -1.455629490000000 ]  - # 22 (O)    - [ -0.649601620000000, -0.078931890000000,  0.391133700000000 ]    - [  0.144939810000000, -1.264393829999999,  0.742356420000000 ]    - [  0.199239190000000,  1.015652940000000, -1.455629490000000 ]  - # 23 (O)    - [ -1.264393829999999, -0.742356420000000,  0.144939810000000 ]    - [ -1.015652940000000, -1.455629490000000, -0.199239190000000 ]    - [ -0.078931890000000, -0.391133700000000, -0.649601620000000 ]  - # 24 (O)    - [ -1.264393829999999,  0.742356420000000,  0.144939810000000 ]    - [  1.015652940000000, -1.455629490000000,  0.199239190000000 ]    - [ -0.078931890000000,  0.391133700000000, -0.649601620000000 ]  - # 25 (O)    - [ -1.264393829999999,  0.742356420000000,  0.144939810000000 ]    - [  1.015652940000000, -1.455629490000000,  0.199239190000000 ]    - [ -0.078931890000000,  0.391133700000000, -0.649601620000000 ]  - # 26 (O)    - [ -1.264393829999999, -0.742356420000000,  0.144939810000000 ]    - [ -1.015652940000000, -1.455629490000000, -0.199239190000000 ]    - [ -0.078931890000000, -0.391133700000000, -0.649601620000000 ]  - # 27 (O)    - [ -0.649601620000000, -0.078931890000000,  0.391133700000000 ]    - [  0.144939810000000, -1.264393829999999,  0.742356420000000 ]    - [  0.199239190000000,  1.015652940000000, -1.455629490000000 ]  - # 28 (O)    - [ -0.649601620000000,  0.078931890000000,  0.391133700000000 ]    - [ -0.144939810000000, -1.264393829999999, -0.742356420000000 ]    - [  0.199239190000000, -1.015652940000000, -1.455629490000000 ]  - # 29 (O)    - [ -1.455629490000000,  0.199239190000000, -1.015652940000000 ]    - [  0.391133700000000, -0.649601620000000,  0.078931890000000 ]    - [ -0.742356420000000, -0.144939810000000, -1.264393829999999 ]  - # 30 (O)    - [ -1.455629490000000, -0.199239190000000, -1.015652940000000 ]    - [ -0.391133700000000, -0.649601620000000, -0.078931890000000 ]    - [ -0.742356420000000,  0.144939810000000, -1.264393829999999 ]  - # 31 (O)    - [ -1.455629490000000, -0.199239190000000,  1.015652940000000 ]    - [ -0.391133700000000, -0.649601620000000,  0.078931890000000 ]    - [  0.742356420000000, -0.144939810000000, -1.264393829999999 ]  - # 32 (O)    - [ -1.455629490000000,  0.199239190000000,  1.015652940000000 ]    - [  0.391133700000000, -0.649601620000000, -0.078931890000000 ]    - [  0.742356420000000,  0.144939810000000, -1.264393829999999 ]  - # 33 (O)    - [ -0.649601620000000, -0.078931890000000, -0.391133700000000 ]    - [  0.144939810000000, -1.264393829999999, -0.742356420000000 ]    - [ -0.199239190000000, -1.015652940000000, -1.455629490000000 ]  - # 34 (O)    - [ -0.649601620000000,  0.078931890000000, -0.391133700000000 ]    - [ -0.144939810000000, -1.264393829999999,  0.742356420000000 ]    - [ -0.199239190000000,  1.015652940000000, -1.455629490000000 ]  - # 35 (O)    - [ -1.264393829999999, -0.742356420000000, -0.144939810000000 ]    - [ -1.015652940000000, -1.455629490000000,  0.199239190000000 ]    - [  0.078931890000000,  0.391133700000000, -0.649601620000000 ]  - # 36 (O)    - [ -1.264393829999999,  0.742356420000000, -0.144939810000000 ]    - [  1.015652940000000, -1.455629490000000, -0.199239190000000 ]    - [  0.078931890000000, -0.391133700000000, -0.649601620000000 ]  dielectric_constant:    - [  2.818805010000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.818805010000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.818805010000000 ]  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:    - [  0.0100000000000000,  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:    2    pair_distance: 5.29785211    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:    3    pair_distance: 5.29785211    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:    4    pair_distance: 5.29785211    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:    5    pair_distance: 3.06145880    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:    6    pair_distance: 3.06145880    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:    7    pair_distance: 4.19612377    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:    8    pair_distance: 3.06145880    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: [ 53, 54, 55, 56, 57, 58 ]  - atom:    9    pair_distance: 4.19612377    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: [ 59, 60, 61, 62, 63, 64 ]  - atom:   10    pair_distance: 3.06145880    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: [ 65, 66, 67, 68, 69, 70 ]  - atom:   11    pair_distance: 3.06145880    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: [ 71, 72, 73, 74, 75, 76 ]  - atom:   12    pair_distance: 3.06145880    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: [ 77, 78, 79, 80, 81, 82 ]  - atom:   13    pair_distance: 3.25862739    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: [ 83, 84, 85, 86, 87, 88 ]  - atom:   14    pair_distance: 2.11325772    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: [ 89, 90, 91, 92, 93, 94 ]  - atom:   15    pair_distance: 2.11325772    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: [ 95, 96, 97, 98, 99, 100 ]  - atom:   16    pair_distance: 4.21722527    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:   17    pair_distance: 2.11325772    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: [ 107, 108, 109, 110, 111, 112 ]  - atom:   18    pair_distance: 4.37781581    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: [ 113, 114, 115, 116, 117, 118 ]  - atom:   19    pair_distance: 4.21722527    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: [ 119, 120, 121, 122, 123, 124 ]  - atom:   20    pair_distance: 3.25862739    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 125, 126, 127, 128, 129, 130 ]  - atom:   21    pair_distance: 4.37781581    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: [ 131, 132, 133, 134, 135, 136 ]  - atom:   22    pair_distance: 3.25862739    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: [ 137, 138, 139, 140, 141, 142 ]  - atom:   23    pair_distance: 4.37781581    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: [ 143, 144, 145, 146, 147, 148 ]  - atom:   24    pair_distance: 4.21722527    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 149, 150, 151, 152, 153, 154 ]  - atom:   25    pair_distance: 4.21722527    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:   26    pair_distance: 4.37781581    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:   27    pair_distance: 3.25862739    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:   28    pair_distance: 4.37781581    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:   29    pair_distance: 4.21722527    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 ]  - 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atom:   19    pair_distance: 2.17934220    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: [ 2063, 2064, 2065, 2066, 2067, 2068 ]  - atom:   20    pair_distance: 3.31305866    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: [ 2069, 2070, 2071, 2072, 2073, 2074 ]  - atom:   21    pair_distance: 2.89798853    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: [ 2075, 2076, 2077, 2078, 2079, 2080 ]  - atom:   22    pair_distance: 4.38094323    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: [ 2081, 2082, 2083, 2084, 2085, 2086 ]  - atom:   23    pair_distance: 4.74877483    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: [ 2087, 2088, 2089, 2090, 2091, 2092 ]  - atom:   24    pair_distance: 5.67606592    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: [ 2093, 2094, 2095, 2096, 2097, 2098 ]  - atom:   25    pair_distance: 3.87872847    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: [ 2099, 2100, 2101, 2102, 2103, 2104 ]  - atom:   26    pair_distance: 4.68517150    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: [ 2105, 2106, 2107, 2108, 2109, 2110 ]  - atom:   27    pair_distance: 3.31305866    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: [ 2111, 2112, 2113, 2114, 2115, 2116 ]  - atom:   28    pair_distance: 4.66590653    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: [ 2117, 2118, 2119, 2120, 2121, 2122 ]  - atom:   29    pair_distance: 4.76013911    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: [ 2123, 2124, 2125, 2126, 2127, 2128 ]  - atom:   30    pair_distance: 4.38094323    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: [ 2129, 2130, 2131, 2132, 2133, 2134 ]  - atom:   31    pair_distance: 2.66309710    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: [ 2135, 2136, 2137, 2138, 2139, 2140 ]  - atom:   32    pair_distance: 2.89798853    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: [ 2141, 2142, 2143, 2144, 2145, 2146 ]  - atom:   33    pair_distance: 4.76013911    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: [ 2147, 2148, 2149, 2150, 2151, 2152 ]  - atom:   34    pair_distance: 2.66309710    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: [ 2153, 2154, 2155, 2156, 2157, 2158 ]  - atom:   35    pair_distance: 3.96606194    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: [ 2159, 2160, 2161, 2162, 2163, 2164 ]  - atom:   36    pair_distance: 4.22651543    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: [ 2165, 2166, 2167, 2168, 2169, 2170 ]displacement_pair_info:  number_of_singles: 10  number_of_pairs: 2160  duplicated_supercell_ids: # 0 means perfect supercell  - [ 443, 35 ]  - [ 659, 36 ]  - [ 444, 251 ]  - [ 660, 252 ]  - [ 875, 83 ]  - [ 1091, 84 ]  - [ 1307, 85 ]  - [ 1523, 86 ]  - [ 1739, 87 ]  - [ 1955, 88 ]  - [ 876, 299 ]  - [ 1092, 300 ]  - [ 1308, 301 ]  - [ 1524, 302 ]  - [ 1740, 303 ]  - [ 1956, 304 ]  - [ 899, 515 ]  - [ 1115, 516 ]  - [ 1331, 517 ]  - [ 1547, 518 ]  - [ 1763, 519 ]  - [ 1979, 520 ]  - [ 900, 731 ]  - [ 1116, 732 ]  - [ 1332, 733 ]  - [ 1548, 734 ]  - [ 1764, 735 ]  - [ 1980, 736 ]  - [ 228, 0 ]  - [ 12, 0 ]  - [ 227, 0 ]  - [ 11, 0 ]  - [ 684, 0 ]  - [ 468, 0 ]  - [ 683, 0 ]  - [ 467, 0 ]  - [ 1164, 0 ]  - [ 948, 0 ]  - [ 1596, 0 ]  - [ 1380, 0 ]  - [ 2028, 0 ]  - [ 1812, 0 ]  - [ 1163, 0 ]  - [ 947, 0 ]  - [ 1595, 0 ]  - [ 1379, 0 ]  - [ 2027, 0 ]  - [ 1811, 0 ]  - [ 1166, 0 ]  - [ 950, 0 ]  - [ 1598, 0 ]  - [ 1382, 0 ]  - [ 2030, 0 ]  - [ 1814, 0 ]  - [ 1165, 0 ]  - [ 949, 0 ]  - [ 1597, 0 ]  - [ 1381, 0 ]  - [ 2029, 0 ]  - [ 1813, 0 ]  - [ 1168, 0 ]  - [ 952, 0 ]  - [ 1600, 0 ]  - [ 1384, 0 ]  - [ 2032, 0 ]  - [ 1816, 0 ]  - [ 1167, 0 ]  - [ 951, 0 ]  - [ 1599, 0 ]  - [ 1383, 0 ]  - [ 2031, 0 ]  - [ 1815, 0 ]