# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/00acb54d-c7ad-4a64-899f-d6b0ea3152ed/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

[Phono3py input data to calculate lattice thermal conductivities for zincblende-BN (PBE)](https://mdr.nims.go.jp/datasets/8ddf2db9-cb83-490e-8fbc-047593154667)

## Fulltext

phono3py:  version: "3.3.1"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "F-43m"  number: 216  Hall_symbol: "F -4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     1.812674272797823,     1.812674272797823 ] # a  - [     1.812674272797823,     0.000000000000000,     1.812674272797823 ] # b  - [     1.812674272797823,     1.812674272797823,     0.000000000000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000  - symbol: N  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [    -0.275835547237210,     0.275835547237210,     0.275835547237210 ] # a*  - [     0.275835547237210,    -0.275835547237210,     0.275835547237210 ] # b*  - [     0.275835547237210,     0.275835547237210,    -0.275835547237210 ] # c*unit_cell:  lattice:  - [     3.625348545595646,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.625348545595646,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.625348545595646 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5supercell:  lattice:  - [     7.250697091191292,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.250697091191292,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.250697091191292 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: N  # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 50    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 57    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 58    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 59    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 62    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 64    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     1.812674272797823,     1.812674272797823 ] # a  - [     1.812674272797823,     0.000000000000000,     1.812674272797823 ] # b  - [     1.812674272797823,     1.812674272797823,     0.000000000000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000  - symbol: N  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [    -0.275835547237210,     0.275835547237210,     0.275835547237210 ] # a*  - [     0.275835547237210,    -0.275835547237210,     0.275835547237210 ] # b*  - [     0.275835547237210,     0.275835547237210,    -0.275835547237210 ] # c*phonon_supercell:  lattice:  - [    14.501394182382583,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.501394182382585,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.501394182382583 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - 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[ -0.0903193800000000,  0.0175717000000000,  0.0216701300000000 ]    - [  0.0149886100000000,  0.0113781000000000,  0.0059879000000000 ]    - [ -0.0900193300000000,  0.0211581400000000, -0.0231698500000000 ]    - [  0.0140880000000000,  0.0105736900000000, -0.0055477700000000 ]    - [ -0.1027183900000000,  0.0474064100000000, -0.0497872000000000 ]    - [  0.0207432800000000, -0.0046680500000000,  0.0096667800000000 ]    - [ -0.1013410000000000,  0.0489421500000000,  0.0526333200000000 ]    - [  0.0212927100000000, -0.0046543600000000, -0.0100416200000000 ]    - [  0.0757303900000000, -0.0264919400000000,  0.0852246800000000 ]    - [  0.0752765900000000, -0.0244660300000000, -0.0807944500000000 ]    - [  0.0110626400000000, -0.0001339400000000, -0.0016811400000000 ]    - [  0.0106415800000000, -0.0007406600000000,  0.0017933900000000 ]    - [  0.0887324000000000, -0.0540798400000000, -0.0964816900000000 ]    - [  0.0862284900000000, -0.0544179400000000,  0.0934002500000000 ]    - [  0.0041641300000000,  0.0150550600000000,  0.0081675900000000 ]    - 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[  0.0185280400000000,  0.0175892700000000,  0.0022846100000000 ]    - [ -0.0273315200000000,  0.0044403600000000, -0.0178573700000000 ]    - [  0.0102351100000000, -0.0046529500000000, -0.0039668200000000 ]    - [ -0.0071951900000000,  0.0065114400000000, -0.0024285800000000 ]    - [  0.0137060400000000,  0.0171723400000000, -0.0211616500000000 ]    - [ -0.0071153700000000, -0.0026916500000000, -0.0004002200000000 ]    - [  0.4071163900000000,  0.2520518100000000, -0.1468789700000000 ]    - [ -0.0304026900000000,  0.0174252700000000, -0.0069476300000000 ]    - [  0.0191071900000000, -0.0099448700000000,  0.0062594300000000 ]    - [ -0.0203699200000000, -0.0147475000000000, -0.0014723300000000 ]    - [ -0.0071682800000000, -0.0028645100000000,  0.0002309500000000 ]    - [  0.0137299100000000,  0.0176360000000000,  0.0214362000000000 ]    - [ -0.0060871600000000,  0.0068753800000000,  0.0030877200000000 ]    - [  0.0099474300000000, -0.0051028700000000,  0.0045045800000000 ]    - [ -0.0192385400000000, -0.0138751700000000,  0.0019251600000000 ]    - [  0.0197155500000000, -0.0101144300000000, -0.0060776400000000 ]    - [ -0.0298930000000000,  0.0177377800000000,  0.0069979600000000 ]    - [  0.3192466500000000,  0.1649538700000000,  0.0523612000000000 ]    - [ -0.0323049500000000, -0.0054633700000000, -0.0161704300000000 ]    - [  0.2996582600000000,  0.0764890800000000, -0.0374476000000000 ]    - [ -0.0130799300000000, -0.0000935100000000, -0.0009155200000000 ]    - [  0.0100396000000000, -0.0159563000000000,  0.0155265500000000 ]    - [ -0.0262728100000000,  0.0040930000000000,  0.0169749200000000 ]    - [  0.0198334400000000,  0.0164459400000000, -0.0012090200000000 ]    - [ -0.0072880300000000, -0.0032090600000000, -0.0000868400000000 ]    - [  0.0127131600000000, -0.0314586200000000, -0.0276102300000000 ]  - atom:    1    pair_distance: 0.00000000    displacement:      [ -0.0212132034355964, -0.0212132034355964,  0.0000000000000000 ]    displacement_id: 4    forces:    - [ -0.2798058700000000,  0.6746400000000000, -0.0149403800000000 ]    - [  0.0084267500000000,  0.0060752700000000,  0.0000757300000000 ]    - [ -0.0025197100000000, -0.0203443300000000,  0.0000752800000000 ]    - [  0.0018086900000000, -0.0043609300000000, -0.0000457600000000 ]    - [ -0.0025169200000000,  0.0060750400000000,  0.0000381400000000 ]    - [  0.0018062700000000,  0.0179510700000000, -0.0000124300000000 ]    - [ -0.0074365700000000, -0.0043604000000000, -0.0000125300000000 ]    - [  0.0018618300000000, -0.0044949700000000,  0.0000026400000000 ]    - [ -0.0224405000000000, -0.0360014100000000, -0.0390119700000000 ]    - [  0.0062995700000000, -0.0018466700000000,  0.0033999300000000 ]    - [ -0.0223830600000000, -0.0364310700000000,  0.0395400800000000 ]    - [  0.0062556100000000, -0.0017791700000000, -0.0033919800000000 ]    - [ -0.0103985800000000, -0.0312671300000000,  0.0339900800000000 ]    - [ -0.0002401600000000, -0.0044565700000000, -0.0007290500000000 ]    - [ -0.0107456700000000, -0.0313473200000000, -0.0347511800000000 ]    - [ -0.0001349300000000, -0.0045293200000000,  0.0007095200000000 ]    - [  0.0197738600000000,  0.0423744700000000,  0.0209259900000000 ]    - [  0.0200397000000000,  0.0421362700000000, -0.0214160800000000 ]    - [ -0.0019279200000000, -0.0086418700000000, -0.0040516800000000 ]    - [ -0.0019255600000000, -0.0087359500000000,  0.0041153800000000 ]    - [  0.0077565000000000,  0.0373808800000000, -0.0092009400000000 ]    - [  0.0083722200000000,  0.0373291300000000,  0.0094575000000000 ]    - [  0.0046082400000000, -0.0060873500000000, -0.0024190600000000 ]    - [  0.0044707300000000, -0.0059326000000000,  0.0023443300000000 ]    - [ -0.0228132300000000, -0.0186493400000000, -0.0036412500000000 ]    - [  0.0500496800000000, -0.0484125200000000,  0.0084703800000000 ]    - [  0.0515847700000000, -0.0496257100000000, -0.0082968200000000 ]    - [ -0.0228551900000000, -0.0183687500000000,  0.0032871000000000 ]    - [  0.0033750800000000, -0.0040000300000000,  0.0019254000000000 ]    - [ -0.0007409100000000, -0.0023156900000000, -0.0046028800000000 ]    - [ -0.0007618100000000, -0.0022854400000000,  0.0045398200000000 ]    - 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[ -0.0020632400000000, -0.0041480100000000, -0.0018068400000000 ]    - [ -0.0011623100000000,  0.0029605600000000, -0.0001177300000000 ]    - [  0.0028057100000000,  0.0026461400000000, -0.0012079700000000 ]  - atom:    2    pair_distance: 3.62534900    displacement:      [  0.0212132034355964,  0.0212132034355964,  0.0000000000000000 ]    displacement_id: 5    forces:    - [ -0.9331526200000000, -0.0060971700000000, -0.0004378500000000 ]    - [ -0.6464955300000000, -0.6752855200000000,  0.0359525300000000 ]    - [ -0.0042236100000000,  0.0043661300000000,  0.0001026500000000 ]    - [  0.0000864500000000,  0.0203486800000000, -0.0001727600000000 ]    - [ -0.0042272000000000, -0.0179535700000000,  0.0000387700000000 ]    - [  0.0000913500000000, -0.0060761700000000, -0.0001044700000000 ]    - [ -0.0208888800000000,  0.0044957200000000, -0.0000085400000000 ]    - [ -0.0115972400000000,  0.0043623200000000,  0.0000294700000000 ]    - [ -0.0519397300000000, -0.0023922500000000, -0.0076975300000000 ]    - [ -0.0236180900000000,  0.0321468400000000,  0.0357808300000000 ]    - [ -0.0523977400000000, -0.0015953900000000,  0.0067142200000000 ]    - [ -0.0233736700000000,  0.0326623200000000, -0.0351551100000000 ]    - [ -0.0458709800000000,  0.0077196400000000, -0.0026182600000000 ]    - [ -0.0355651100000000,  0.0353189000000000, -0.0381931900000000 ]    - [ -0.0455318800000000,  0.0088822000000000,  0.0035721100000000 ]    - [ -0.0351159300000000,  0.0349264600000000,  0.0381633200000000 ]    - [  0.0762627800000000, -0.0255100200000000,  0.0221684200000000 ]    - [  0.0748905800000000, -0.0255002500000000, -0.0202167700000000 ]    - [  0.0107244300000000, -0.0005156400000000, -0.0040463200000000 ]    - [  0.0109681700000000, -0.0003898800000000,  0.0041270500000000 ]    - [  0.0875931900000000, -0.0537711300000000, -0.0100269100000000 ]    - [  0.0872881400000000, -0.0544755200000000,  0.0086446100000000 ]    - [  0.0044193700000000,  0.0151562300000000, -0.0024030800000000 ]    - [  0.0043335300000000,  0.0151610500000000,  0.0023508100000000 ]    - [  0.0454204500000000,  0.0493712200000000,  0.0085191100000000 ]    - [  0.1194836600000000,  0.0206918700000000,  0.0204160300000000 ]    - [  0.1172335200000000,  0.0163620600000000, -0.0201447700000000 ]    - [  0.0439514700000000,  0.0486874300000000, -0.0082502500000000 ]    - [  0.0096427800000000,  0.0023237300000000, -0.0045744300000000 ]    - [  0.0055371500000000,  0.0039716800000000, -0.0110404400000000 ]    - [  0.0055694900000000,  0.0040394300000000,  0.0110351500000000 ]    - [  0.0096982300000000,  0.0022800400000000,  0.0045692800000000 ]    - [  0.0044169600000000, -0.0055351300000000, -0.0065165300000000 ]    - [ -0.0087124500000000, -0.0097840000000000, -0.0087128100000000 ]    - [  0.1890574700000000, -0.0456979200000000,  0.0563260000000000 ]    - [  0.0914995800000000,  0.1044308700000000,  0.0045071200000000 ]    - [  0.0046482800000000, -0.0172934000000000,  0.0142226500000000 ]    - [  0.0006922300000000, -0.0170399000000000,  0.0131469200000000 ]    - [ -0.0086425700000000,  0.0114636500000000, -0.0114458600000000 ]    - 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