# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/423e6e42-53a7-482b-9f8a-8d718598790f/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 Mg2GeO4 / Fd-3m (227) / materials id 3904](https://mdr.nims.go.jp/datasets/3293406a-890e-481a-a1d7-aed24865fc99)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.134342800000001,     4.134342800000001 ] # a  - [     4.134342800000001,     0.000000000000000,     4.134342800000001 ] # b  - [     4.134342800000001,     4.134342800000001,     0.000000000000000 ] # c  points:  - symbol: O # 1    coordinates: [  0.374652719053824,  0.875115760315392,  0.875115760315392 ]    mass: 15.999400  - symbol: O # 2    coordinates: [  0.374884239684608,  0.875347280946176,  0.374884239684608 ]    mass: 15.999400  - symbol: O # 3    coordinates: [  0.374884239684608,  0.374884239684608,  0.374884239684608 ]    mass: 15.999400  - symbol: O # 4    coordinates: [  0.374884239684608,  0.374884239684608,  0.875347280946176 ]    mass: 15.999400  - symbol: O # 5    coordinates: [  0.875115760315392,  0.875115760315392,  0.374652719053824 ]    mass: 15.999400  - symbol: O # 6    coordinates: [  0.875115760315392,  0.374652719053824,  0.875115760315392 ]    mass: 15.999400  - symbol: O # 7    coordinates: [  0.875347280946176,  0.374884239684608,  0.374884239684608 ]    mass: 15.999400  - symbol: O # 8    coordinates: [  0.875115760315392,  0.875115760315392,  0.875115760315392 ]    mass: 15.999400  - symbol: Mg # 9    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Mg # 10    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Mg # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Mg # 12    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Ge # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [    -0.120938205704665,     0.120938205704665,     0.120938205704665 ] # a*  - [     0.120938205704665,    -0.120938205704665,     0.120938205704665 ] # b*  - [     0.120938205704665,     0.120938205704665,    -0.120938205704665 ] # c*unit_cell:  lattice:  - [     8.268685600000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.268685600000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.268685600000001 ] # c  points:  - symbol: O # 1    coordinates: [  0.375115760315392,  0.124884239684608,  0.624884239684608 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 2    coordinates: [  0.125115760315392,  0.874884239684608,  0.625115760315392 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 3    coordinates: [  0.374884239684608,  0.874884239684608,  0.874884239684608 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 4    coordinates: [  0.625115760315392,  0.125115760315392,  0.874884239684608 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 5    coordinates: [  0.124884239684608,  0.124884239684608,  0.875115760315392 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 6    coordinates: [  0.124884239684608,  0.375115760315392,  0.624884239684608 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 7    coordinates: [  0.874884239684608,  0.125115760315392,  0.625115760315392 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 8    coordinates: [  0.375115760315392,  0.375115760315392,  0.875115760315392 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 9    coordinates: [  0.375115760315392,  0.624884239684608,  0.124884239684608 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 10    coordinates: [  0.125115760315392,  0.374884239684608,  0.125115760315392 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 11    coordinates: [  0.374884239684608,  0.374884239684608,  0.374884239684608 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 12    coordinates: [  0.625115760315392,  0.625115760315392,  0.374884239684608 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 13    coordinates: [  0.124884239684608,  0.624884239684608,  0.375115760315392 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 14    coordinates: [  0.124884239684608,  0.875115760315392,  0.124884239684608 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 15    coordinates: [  0.874884239684608,  0.625115760315392,  0.125115760315392 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 16    coordinates: [  0.375115760315392,  0.875115760315392,  0.375115760315392 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 17    coordinates: [  0.875115760315392,  0.124884239684608,  0.124884239684608 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 18    coordinates: [  0.625115760315392,  0.874884239684608,  0.125115760315392 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 19    coordinates: [  0.874884239684608,  0.874884239684608,  0.374884239684608 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 20    coordinates: [  0.125115760315392,  0.125115760315392,  0.374884239684608 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 21    coordinates: [  0.624884239684608,  0.124884239684608,  0.375115760315392 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 22    coordinates: [  0.624884239684608,  0.375115760315392,  0.124884239684608 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 23    coordinates: [  0.374884239684608,  0.125115760315392,  0.125115760315392 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 24    coordinates: [  0.875115760315392,  0.375115760315392,  0.375115760315392 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 25    coordinates: [  0.875115760315392,  0.624884239684608,  0.624884239684608 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 26    coordinates: [  0.625115760315392,  0.374884239684608,  0.625115760315392 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 27    coordinates: [  0.874884239684608,  0.374884239684608,  0.874884239684608 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 28    coordinates: [  0.125115760315392,  0.625115760315392,  0.874884239684608 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 29    coordinates: [  0.624884239684608,  0.624884239684608,  0.875115760315392 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 30    coordinates: [  0.624884239684608,  0.875115760315392,  0.624884239684608 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 31    coordinates: [  0.374884239684608,  0.625115760315392,  0.625115760315392 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 32    coordinates: [  0.875115760315392,  0.875115760315392,  0.875115760315392 ]    mass: 15.999400    reduced_to: 8  - symbol: Mg # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 35    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 36    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 37    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 38    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 39    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 40    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 41    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 42    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 44    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 45    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 46    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 47    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 48    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Ge # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 52    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 54    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 55    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 50supercell:  lattice:  - [     8.268685600000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.268685600000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.268685600000001 ] # c  points:  - symbol: O # 1    coordinates: [  0.375115760315392,  0.124884239684608,  0.624884239684608 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 2    coordinates: [  0.125115760315392,  0.874884239684608,  0.625115760315392 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 3    coordinates: [  0.374884239684608,  0.874884239684608,  0.874884239684608 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 4    coordinates: [  0.625115760315392,  0.125115760315392,  0.874884239684608 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 5    coordinates: [  0.124884239684608,  0.124884239684608,  0.875115760315392 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 6    coordinates: [  0.124884239684608,  0.375115760315392,  0.624884239684608 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 7    coordinates: [  0.874884239684608,  0.125115760315392,  0.625115760315392 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 8    coordinates: [  0.375115760315392,  0.375115760315392,  0.875115760315392 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 9    coordinates: [  0.375115760315392,  0.624884239684608,  0.124884239684608 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 10    coordinates: [  0.125115760315392,  0.374884239684608,  0.125115760315392 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 11    coordinates: [  0.374884239684608,  0.374884239684608,  0.374884239684608 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 12    coordinates: [  0.625115760315392,  0.625115760315392,  0.374884239684608 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 13    coordinates: [  0.124884239684608,  0.624884239684608,  0.375115760315392 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 14    coordinates: [  0.124884239684608,  0.875115760315392,  0.124884239684608 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 15    coordinates: [  0.874884239684608,  0.625115760315392,  0.125115760315392 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 16    coordinates: [  0.375115760315392,  0.875115760315392,  0.375115760315392 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 17    coordinates: [  0.875115760315392,  0.124884239684608,  0.124884239684608 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 18    coordinates: [  0.625115760315392,  0.874884239684608,  0.125115760315392 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 19    coordinates: [  0.874884239684608,  0.874884239684608,  0.374884239684608 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 20    coordinates: [  0.125115760315392,  0.125115760315392,  0.374884239684608 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 21    coordinates: [  0.624884239684608,  0.124884239684608,  0.375115760315392 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 22    coordinates: [  0.624884239684608,  0.375115760315392,  0.124884239684608 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 23    coordinates: [  0.374884239684608,  0.125115760315392,  0.125115760315392 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 24    coordinates: [  0.875115760315392,  0.375115760315392,  0.375115760315392 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 25    coordinates: [  0.875115760315392,  0.624884239684608,  0.624884239684608 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 26    coordinates: [  0.625115760315392,  0.374884239684608,  0.625115760315392 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 27    coordinates: [  0.874884239684608,  0.374884239684608,  0.874884239684608 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 28    coordinates: [  0.125115760315392,  0.625115760315392,  0.874884239684608 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 29    coordinates: [  0.624884239684608,  0.624884239684608,  0.875115760315392 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 30    coordinates: [  0.624884239684608,  0.875115760315392,  0.624884239684608 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 31    coordinates: [  0.374884239684608,  0.625115760315392,  0.625115760315392 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 32    coordinates: [  0.875115760315392,  0.875115760315392,  0.875115760315392 ]    mass: 15.999400    reduced_to: 8  - symbol: Mg # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 35    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 36    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 37    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 38    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 39    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 40    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 41    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 42    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 44    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Mg # 45    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 46    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 47    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 48    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 36  - symbol: Ge # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 52    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 54    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 55    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 50nac:  born_effective_charge:  - # 1 (O)    - [ -1.879526002857138,  0.322859719999999,  0.322859719999999 ]    - [  0.322859719999999, -1.879526002857138, -0.322859719999999 ]    - [  0.322859719999999, -0.322859719999999, -1.879526002857138 ]  - # 2 (O)    - [ -1.879526002857138,  0.322859719999999, -0.322859719999999 ]    - [  0.322859719999999, -1.879526002857138,  0.322859719999999 ]    - [ -0.322859719999999,  0.322859719999999, -1.879526002857138 ]  - # 3 (O)    - [ -1.879526002857138, -0.322859719999999, -0.322859719999999 ]    - [ -0.322859719999999, -1.879526002857138, -0.322859719999999 ]    - [ -0.322859719999999, -0.322859719999999, -1.879526002857138 ]  - # 4 (O)    - [ -1.879526002857138, -0.322859719999999,  0.322859719999999 ]    - [ -0.322859719999999, -1.879526002857138,  0.322859719999999 ]    - [  0.322859719999999,  0.322859719999999, -1.879526002857138 ]  - # 5 (O)    - [ -1.879526002857138, -0.322859719999999,  0.322859719999999 ]    - [ -0.322859719999999, -1.879526002857138,  0.322859719999999 ]    - [  0.322859719999999,  0.322859719999999, -1.879526002857138 ]  - # 6 (O)    - [ -1.879526002857138,  0.322859719999999, -0.322859719999999 ]    - [  0.322859719999999, -1.879526002857138,  0.322859719999999 ]    - [ -0.322859719999999,  0.322859719999999, -1.879526002857138 ]  - # 7 (O)    - [ -1.879526002857138,  0.322859719999999,  0.322859719999999 ]    - [  0.322859719999999, -1.879526002857138, -0.322859719999999 ]    - [  0.322859719999999, -0.322859719999999, -1.879526002857138 ]  - # 8 (O)    - [ -1.879526002857138, -0.322859719999999, -0.322859719999999 ]    - [ -0.322859719999999, -1.879526002857138, -0.322859719999999 ]    - [ -0.322859719999999, -0.322859719999999, -1.879526002857138 ]  - # 9 (Mg)    - [  2.152159917142852, -0.198861120000000, -0.198861120000000 ]    - [ -0.198861120000000,  2.152159917142852, -0.198861120000000 ]    - [ -0.198861120000000, -0.198861120000000,  2.152159917142852 ]  - # 10 (Mg)    - [  2.152159917142852, -0.198861120000000,  0.198861120000000 ]    - [ -0.198861120000000,  2.152159917142852,  0.198861120000000 ]    - [  0.198861120000000,  0.198861120000000,  2.152159917142852 ]  - # 11 (Mg)    - [  2.152159917142852,  0.198861120000000,  0.198861120000000 ]    - [  0.198861120000000,  2.152159917142852, -0.198861120000000 ]    - [  0.198861120000000, -0.198861120000000,  2.152159917142852 ]  - # 12 (Mg)    - [  2.152159917142852,  0.198861120000000, -0.198861120000000 ]    - [  0.198861120000000,  2.152159917142852,  0.198861120000000 ]    - [ -0.198861120000000,  0.198861120000000,  2.152159917142852 ]  - # 13 (Ge)    - [  3.213784177142855,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.213784177142855,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.213784177142855 ]  - # 14 (Ge)    - [  3.213784177142855,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.213784177142855,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.213784177142855 ]  dielectric_constant:    - [  3.421569799999997,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.421569799999997,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.421569799999997 ]  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: 2.92342246    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11, 12, 13, 14, 15, 16 ]  - atom:    3    pair_distance: 2.92342246    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 17, 18, 19, 20, 21, 22 ]  - atom:    4    pair_distance: 2.92342246    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 23, 24, 25, 26, 27, 28 ]  - atom:    5    pair_distance: 2.92612916    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:    7    pair_distance: 4.13242932    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: [ 35, 36, 37, 38 ]  - atom:    8    pair_distance: 2.92612916    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: [ 39, 40, 41, 42 ]  - atom:    9    pair_distance: 5.84684366    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: 5.06195218    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: 5.06195218    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:   13    pair_distance: 5.06351586    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:   15    pair_distance: 7.15757600    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: [ 65, 66, 67, 68 ]  - atom:   16    pair_distance: 2.92071450    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: [ 69, 70, 71, 72 ]  - atom:   17    pair_distance: 5.84684366    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73, 74, 75, 76, 77, 78 ]  - atom:   19    pair_distance: 5.06195218    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: [ 79, 80, 81, 82 ]  - atom:   21    pair_distance: 2.92071450    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:   22    pair_distance: 5.06351586    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:   23    pair_distance: 4.13242932    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:   24    pair_distance: 5.06351586    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:   27    pair_distance: 5.06195218    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 107, 108, 109, 110 ]  - atom:   33    pair_distance: 2.06812903    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 111, 112, 113, 114 ]  - atom:   34    pair_distance: 4.62105169    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 115, 116, 117, 118, 119, 120 ]  - atom:   35    pair_distance: 3.57989360    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: [ 121, 122, 123, 124, 125, 126 ]  - atom:   36    pair_distance: 2.06812903    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: [ 127, 128, 129, 130, 131, 132 ]  - atom:   37    pair_distance: 6.20055716    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: [ 133, 134, 135, 136 ]  - atom:   38    pair_distance: 6.20055716    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:   40    pair_distance: 4.62105169    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:   41    pair_distance: 4.62105169    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:   43    pair_distance: 3.57989360    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: [ 155, 156, 157, 158 ]  - atom:   47    pair_distance: 3.58210379    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: [ 159, 160, 161, 162 ]  - atom:   49    pair_distance: 4.50639375    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 163, 164, 165, 166, 167, 168 ]  - atom:   50    pair_distance: 3.42772774    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 169, 170, 171, 172, 173, 174 ]  - atom:   53    pair_distance: 1.78856505    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 175, 176, 177, 178 ]  - atom:   54    pair_distance: 5.36901094    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 179, 180, 181, 182 ]  - atom:   55    pair_distance: 4.50639375    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 183, 184, 185, 186 ]  - atom:   56    pair_distance: 3.42772774    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: 2.92342246    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 195, 196, 197, 198, 199, 200 ]  - atom:    3    pair_distance: 2.92342246    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 201, 202, 203, 204, 205, 206 ]  - atom:    4    pair_distance: 2.92342246    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: [ 207, 208, 209, 210, 211, 212 ]  - atom:    5    pair_distance: 2.92612916    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - 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atom:    6    pair_distance: 4.50639375    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: [ 767, 768, 769, 770 ]  - atom:    7    pair_distance: 3.42772774    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: [ 771, 772, 773, 774, 775, 776 ]  - atom:   11    pair_distance: 5.36901094    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - 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atom:   21    pair_distance: 4.50639375    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: [ 789, 790, 791, 792, 793, 794 ]  - atom:   24    pair_distance: 4.50639375    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: [ 795, 796, 797, 798 ]  - atom:   33    pair_distance: 3.42801596    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 799, 800, 801, 802, 803, 804 ]  - atom:   34    pair_distance: 3.42801596    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: [ 805, 806, 807, 808, 809, 810 ]  - atom:   35    pair_distance: 3.42801596    displacements:    - 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atom:   40    pair_distance: 5.37066884    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 823, 824, 825, 826 ]  - atom:   49    pair_distance: 0.00000000    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 827, 828 ]  - atom:   50    pair_distance: 3.58044589    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 829, 830, 831, 832 ]  - atom:   51    pair_distance: 5.84684366    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 833, 834 ]  - atom:   53    pair_distance: 5.84684366    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 835, 836, 837 ]  - atom:   54    pair_distance: 3.58044589    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 838, 839, 840, 841 ]- atom:   49  displacement:    [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 6  paired_with:  - atom:    1    pair_distance: 4.50639375    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 842, 843, 844, 845, 846, 847 ]  - atom:    2    pair_distance: 3.42772774    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 848, 849, 850, 851, 852, 853 ]  - atom:    3    pair_distance: 3.42772774    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 854, 855, 856, 857 ]  - atom:    4    pair_distance: 3.42772774    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 858, 859, 860, 861 ]  - atom:    5    pair_distance: 1.78856505    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: [ 862, 863, 864, 865 ]  - atom:    6    pair_distance: 4.50639375    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: [ 866, 867, 868, 869 ]  - atom:    7    pair_distance: 3.42772774    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: [ 870, 871, 872, 873, 874, 875 ]  - atom:   11    pair_distance: 5.36901094    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 876, 877, 878, 879 ]  - atom:   12    pair_distance: 5.36901094    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 880, 881, 882, 883 ]  - atom:   17    pair_distance: 1.78856505    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 884, 885, 886, 887 ]  - atom:   21    pair_distance: 4.50639375    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 888, 889, 890, 891, 892, 893 ]  - atom:   24    pair_distance: 4.50639375    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 894, 895, 896, 897 ]  - atom:   33    pair_distance: 3.42801596    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 898, 899, 900, 901, 902, 903 ]  - atom:   34    pair_distance: 3.42801596    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: [ 904, 905, 906, 907, 908, 909 ]  - atom:   35    pair_distance: 3.42801596    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: [ 910, 911, 912, 913 ]  - atom:   36    pair_distance: 3.42801596    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: [ 914, 915, 916, 917 ]  - atom:   39    pair_distance: 5.37066884    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: [ 918, 919, 920, 921 ]  - atom:   40    pair_distance: 5.37066884    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 922, 923, 924, 925 ]  - atom:   49    pair_distance: 0.00000000    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 926, 927 ]  - atom:   50    pair_distance: 3.58044589    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 928, 929, 930, 931 ]  - atom:   51    pair_distance: 5.84684366    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 932, 933 ]  - atom:   53    pair_distance: 5.84684366    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 934, 935, 936 ]  - atom:   54    pair_distance: 3.58044589    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 937, 938, 939, 940 ]displacement_pair_info:  number_of_singles: 6  number_of_pairs: 934  duplicated_supercell_ids: # 0 means perfect supercell  - [ 377, 113 ]  - [ 561, 114 ]  - [ 378, 297 ]  - [ 562, 298 ]  - [ 743, 163 ]  - [ 842, 164 ]  - [ 744, 347 ]  - [ 843, 348 ]  - [ 799, 531 ]  - [ 898, 532 ]  - [ 800, 715 ]  - [ 899, 716 ]  - [ 194, 0 ]  - [ 10, 0 ]  - [ 193, 0 ]  - [ 9, 0 ]  - [ 666, 0 ]  - [ 482, 0 ]  - [ 665, 0 ]  - [ 481, 0 ]