# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/476e442c-a121-410f-9eea-edf6a86d6236/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 conductvities for zincblende-BN](https://mdr.nims.go.jp/datasets/4a70a627-cafd-461c-bcce-c7feb43c6477)

## Fulltext

phono3py:  version: 2.3.0  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652physical_unit:  atomic_mass: "AMU"space_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,     1.803792330087728,     1.803792330087728 ] # a  - [     1.803792330087728,     0.000000000000000,     1.803792330087728 ] # b  - [     1.803792330087728,     1.803792330087728,     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  - [    -0.277193772065592,     0.277193772065592,     0.277193772065592 ] # a*  - [     0.277193772065592,    -0.277193772065592,     0.277193772065592 ] # b*  - [     0.277193772065592,     0.277193772065592,    -0.277193772065592 ] # c*unit_cell:  lattice:  - [     3.607584660175455,    -0.000000000000000,    -0.000000000000000 ] # a  - [     0.000000000000000,     3.607584660175455,    -0.000000000000000 ] # b  - [    -0.000000000000000,     0.000000000000000,     3.607584660175455 ] # 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:  - [     7.215169320350911,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.215169320350911,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.215169320350911 ] # 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,     1.803792330087728,     1.803792330087728 ] # a  - [     1.803792330087728,     0.000000000000000,     1.803792330087728 ] # b  - [     1.803792330087728,     1.803792330087728,     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  - [    -0.277193772065592,     0.277193772065592,     0.277193772065592 ] # a*  - [     0.277193772065592,    -0.277193772065592,     0.277193772065592 ] # b*  - [     0.277193772065592,     0.277193772065592,    -0.277193772065592 ] # c*phonon_supercell:  lattice:  - [    14.430338640701821,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.430338640701821,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.430338640701821 ] # 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  - 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[ -0.0336360900000000, -0.0056140500000000,  0.0160957400000000 ]    - [  0.0125975700000000, -0.0308834800000000,  0.0269313900000000 ]    - [ -0.0073298500000000, -0.0031965900000000,  0.0001632100000000 ]    - [  0.0184196800000000,  0.0176478400000000,  0.0025009000000000 ]    - [ -0.0271114500000000,  0.0042104500000000, -0.0175623900000000 ]    - [  0.0100762900000000, -0.0047948100000000, -0.0044296500000000 ]    - [ -0.0070509600000000,  0.0067194600000000, -0.0026386500000000 ]    - [  0.0137777200000000,  0.0171572000000000, -0.0211701000000000 ]    - [ -0.0070923800000000, -0.0027025500000000, -0.0003569800000000 ]    - [  0.4270915800000000,  0.2745047000000000, -0.1711106200000000 ]    - [ -0.0308648300000000,  0.0175105100000000, -0.0070607300000000 ]    - [  0.0190305700000000, -0.0098581300000000,  0.0062916900000000 ]    - [ -0.0200717100000000, -0.0144071200000000, -0.0017883200000000 ]    - [ -0.0071389000000000, -0.0028813900000000,  0.0001897200000000 ]    - [  0.0138072500000000,  0.0176509700000000,  0.0214827700000000 ]    - 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[ -0.2892171500000000,  0.6973165000000000, -0.0157469500000000 ]    - [  0.0084626800000000,  0.0061046100000000,  0.0000747900000000 ]    - [ -0.0025315100000000, -0.0204315600000000,  0.0000747500000000 ]    - [  0.0017848700000000, -0.0043049600000000, -0.0000496300000000 ]    - [ -0.0025291900000000,  0.0061035000000000,  0.0000421800000000 ]    - [  0.0017830900000000,  0.0177752500000000, -0.0000117600000000 ]    - [ -0.0073640200000000, -0.0043044600000000, -0.0000120000000000 ]    - [  0.0018599200000000, -0.0044896000000000,  0.0000032400000000 ]    - [ -0.0218019200000000, -0.0359882500000000, -0.0390633400000000 ]    - [  0.0062568100000000, -0.0018648400000000,  0.0033758400000000 ]    - [ -0.0217494400000000, -0.0364088000000000,  0.0395919100000000 ]    - [  0.0062157500000000, -0.0017945100000000, -0.0033655000000000 ]    - [ -0.0106906100000000, -0.0316381500000000,  0.0344240600000000 ]    - [ -0.0002478500000000, -0.0044594900000000, -0.0007174800000000 ]    - [ -0.0110474200000000, -0.0317152800000000, -0.0351940100000000 ]    - [ -0.0001411500000000, -0.0045303600000000,  0.0006990100000000 ]    - [  0.0193704400000000,  0.0417678900000000,  0.0205505600000000 ]    - [  0.0196563700000000,  0.0415366600000000, -0.0210603100000000 ]    - [ -0.0019070000000000, -0.0085781400000000, -0.0040260900000000 ]    - [ -0.0019042800000000, -0.0086693400000000,  0.0040924600000000 ]    - [  0.0082890300000000,  0.0371754000000000, -0.0097631000000000 ]    - [  0.0089182800000000,  0.0371023600000000,  0.0100312400000000 ]    - [  0.0045956300000000, -0.0060374600000000, -0.0024088400000000 ]    - [  0.0044569600000000, -0.0058809700000000,  0.0023346200000000 ]    - [ -0.0229855400000000, -0.0187291300000000, -0.0033729100000000 ]    - [  0.0503597300000000, -0.0486873300000000,  0.0078046900000000 ]    - [  0.0519101900000000, -0.0499059100000000, -0.0076421900000000 ]    - [ -0.0230264600000000, -0.0184383700000000,  0.0030089800000000 ]    - [  0.0033617100000000, -0.0040024100000000,  0.0019167900000000 ]    - [ -0.0007188400000000, -0.0023335700000000, -0.0045774300000000 ]    - 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[ -0.0068629300000000, -0.0040229800000000, -0.0065353500000000 ]    - [ -0.0023490900000000,  0.0137653900000000,  0.0067448100000000 ]    - [  0.0000019600000000,  0.0055235500000000,  0.0003882200000000 ]    - [ -0.0013185400000000,  0.0030220100000000, -0.0000562100000000 ]    - [  0.0016948600000000,  0.0110907900000000,  0.0071550600000000 ]    - [ -0.0128427000000000, -0.0052177400000000, -0.0112126500000000 ]    - [  0.0071551600000000, -0.0077741700000000, -0.0009063300000000 ]    - [  0.0001660600000000,  0.0057338500000000, -0.0003156700000000 ]    - [ -0.0023398000000000,  0.0138650700000000, -0.0066976300000000 ]    - [ -0.0068794200000000, -0.0039654300000000,  0.0066060200000000 ]    - [  0.0241528300000000, -0.1304240400000000, -0.0204212900000000 ]    - [ -0.0041156800000000, -0.0080472600000000,  0.0025538400000000 ]    - [  0.0863599800000000, -0.1503326200000000, -0.0404730500000000 ]    - [ -0.0056818500000000,  0.0079543300000000, -0.0008860200000000 ]    - [  0.0073400300000000,  0.0126251800000000, -0.0029391000000000 ]    - [  0.0072564400000000, -0.0057172000000000, -0.0088648200000000 ]    - [ -0.0021270100000000, -0.0040731900000000, -0.0020086300000000 ]    - [ -0.0011688800000000,  0.0029498800000000, -0.0001005600000000 ]    - [  0.0028973300000000,  0.0025795000000000, -0.0013019800000000 ]  - atom:    2    pair_distance: 3.60758500    displacement:      [  0.0212132034355964,  0.0212132034355964,  0.0000000000000000 ]    displacement_id: 5    forces:    - [ -0.9651049300000000, -0.0061259200000000, -0.0004366300000000 ]    - [ -0.6690835900000000, -0.6979958600000000,  0.0378868300000000 ]    - [ -0.0043204900000000,  0.0043098400000000,  0.0001127600000000 ]    - [ -0.0000226900000000,  0.0204361000000000, -0.0001722200000000 ]    - [ -0.0043245100000000, -0.0177789600000000,  0.0000374900000000 ]    - [ -0.0000169500000000, -0.0061057700000000, -0.0001134600000000 ]    - [ -0.0206459200000000,  0.0044907300000000, -0.0000103000000000 ]    - [ -0.0114286700000000,  0.0043065300000000,  0.0000279000000000 ]    - [ -0.0514130700000000, -0.0017566200000000, -0.0070554000000000 ]    - [ -0.0237749000000000,  0.0327587100000000,  0.0364688800000000 ]    - [ -0.0518473900000000, -0.0009263800000000,  0.0060358100000000 ]    - [ -0.0234963000000000,  0.0332864100000000, -0.0358409400000000 ]    - [ -0.0453484000000000,  0.0070677500000000, -0.0019793500000000 ]    - [ -0.0347716200000000,  0.0350397200000000, -0.0379859800000000 ]    - [ -0.0450448200000000,  0.0082672900000000,  0.0029608400000000 ]    - [ -0.0343202700000000,  0.0346731200000000,  0.0379747200000000 ]    - [  0.0771585000000000, -0.0262112300000000,  0.0218105800000000 ]    - [  0.0757788200000000, -0.0262344000000000, -0.0198431300000000 ]    - [  0.0107273400000000, -0.0005348400000000, -0.0040222500000000 ]    - [  0.0109761100000000, -0.0004032600000000,  0.0041028800000000 ]    - [  0.0875605600000000, -0.0522332900000000, -0.0105900000000000 ]    - [  0.0872358600000000, -0.0529404700000000,  0.0092177600000000 ]    - [  0.0044590200000000,  0.0150539700000000, -0.0023965200000000 ]    - 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