# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/4cc928e6-b56c-406e-9cf0-c3cec6ec8846/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-GaN (PBE)](https://mdr.nims.go.jp/datasets/17feeaf8-3202-4737-b4cc-6f172748dc2f)

## 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,     2.274311920262649,     2.274311920262649 ] # a  - [     2.274311920262649,     0.000000000000000,     2.274311920262649 ] # b  - [     2.274311920262649,     2.274311920262649,     0.000000000000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: N  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [    -0.219846712997159,     0.219846712997159,     0.219846712997159 ] # a*  - [     0.219846712997159,    -0.219846712997159,     0.219846712997159 ] # b*  - [     0.219846712997159,     0.219846712997159,    -0.219846712997159 ] # c*unit_cell:  lattice:  - [     4.548623840525299,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.548623840525299,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.548623840525299 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    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:  - [     9.097247681050598,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.097247681050598,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.097247681050598 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 69.723000    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,     2.274311920262649,     2.274311920262649 ] # a  - [     2.274311920262649,     0.000000000000000,     2.274311920262649 ] # b  - [     2.274311920262649,     2.274311920262649,     0.000000000000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: N  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [    -0.219846712997159,     0.219846712997159,     0.219846712997159 ] # a*  - [     0.219846712997159,    -0.219846712997159,     0.219846712997159 ] # b*  - [     0.219846712997159,     0.219846712997159,    -0.219846712997159 ] # c*phonon_supercell:  lattice:  - [    18.194495362101197,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.194495362101197,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.194495362101197 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 55    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 58    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - 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[  0.0980262900000000, -0.0520013900000000, -0.0520013900000000 ]  - [ -0.0085293400000000,  0.0045758700000000,  0.0000083100000000 ]  - [  0.0078050800000000, -0.0010838800000000,  0.0048633900000000 ]  - [ -0.0085293400000000,  0.0000083100000000,  0.0045758700000000 ]  - [  0.0078050800000000,  0.0048633900000000, -0.0010838800000000 ]  - [ -0.0032403600000000,  0.0000647700000000,  0.0000647700000000 ]  - [  0.0037963300000000, -0.0079221900000000, -0.0079221900000000 ]  paired_with:  - atom:    1    pair_distance: 0.00000000    displacement:      [  0.0212132034355964,  0.0212132034355964,  0.0000000000000000 ]    displacement_id: 3    forces:    - [ -0.8606684200000000, -0.3596612300000000,  0.0516613300000000 ]    - [  0.0349593900000000, -0.0047180200000000, -0.0002543500000000 ]    - [ -0.0113623700000000,  0.0144834400000000, -0.0002556800000000 ]    - [  0.0086405300000000,  0.0035851000000000, -0.0000204700000000 ]    - [ -0.0113617300000000, -0.0047062400000000, -0.0001137800000000 ]    - 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[ -0.1479694400000000,  0.3567322200000000, -0.0088485900000000 ]    - [  0.0060041700000000,  0.0047028800000000,  0.0000407400000000 ]    - [ -0.0019493000000000, -0.0144943200000000,  0.0000484700000000 ]    - [  0.0014836300000000, -0.0035767900000000,  0.0000033200000000 ]    - [ -0.0019507000000000,  0.0047047200000000,  0.0000182000000000 ]    - [  0.0014839200000000,  0.0107742000000000, -0.0000123100000000 ]    - [ -0.0044622300000000, -0.0035790800000000, -0.0000124700000000 ]    - [  0.0012599600000000, -0.0030444500000000, -0.0000031600000000 ]    - [ -0.0167785600000000, -0.0233448400000000, -0.0280890700000000 ]    - [  0.0047934700000000, -0.0010269300000000,  0.0020719300000000 ]    - [ -0.0166762600000000, -0.0235457700000000,  0.0285365100000000 ]    - [  0.0047466200000000, -0.0009840600000000, -0.0020678300000000 ]    - [ -0.0020298700000000, -0.0173848900000000,  0.0220216700000000 ]    - [  0.0000200300000000, -0.0029464700000000, -0.0001303300000000 ]    - [ -0.0022480700000000, -0.0174216600000000, -0.0225207300000000 ]    - 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