# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/c04702a2-d32c-41b4-a5f6-f0ab091d6546/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-GaP (PBE)](https://mdr.nims.go.jp/datasets/db79eb2c-9608-4b1c-924e-36b4369a7743)

## 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,     2.752869282159760,     2.752869282159760 ] # a  - [     2.752869282159760,     0.000000000000000,     2.752869282159760 ] # b  - [     2.752869282159760,     2.752869282159760,     0.000000000000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.181628674939380,     0.181628674939380,     0.181628674939380 ] # a*  - [     0.181628674939380,    -0.181628674939380,     0.181628674939380 ] # b*  - [     0.181628674939380,     0.181628674939380,    -0.181628674939380 ] # c*unit_cell:  lattice:  - [     5.505738564319521,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.505738564319521,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.505738564319521 ] # 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: P  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 5supercell:  lattice:  - [    11.011477128639042,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.011477128639042,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.011477128639042 ] # 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: P  # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 50    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 57    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 58    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 59    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 62    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 64    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     2.752869282159760,     2.752869282159760 ] # a  - [     2.752869282159760,     0.000000000000000,     2.752869282159760 ] # b  - [     2.752869282159760,     2.752869282159760,     0.000000000000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.181628674939380,     0.181628674939380,     0.181628674939380 ] # a*  - [     0.181628674939380,    -0.181628674939380,     0.181628674939380 ] # b*  - [     0.181628674939380,     0.181628674939380,    -0.181628674939380 ] # c*phonon_supercell:  lattice:  - [    22.022954257278084,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    22.022954257278084,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.022954257278084 ] # 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  - 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[ -0.0855399800000000,  0.2063182100000000, -0.0049397400000000 ]    - [  0.0010754900000000,  0.0001335100000000,  0.0000072600000000 ]    - [ -0.0000555700000000, -0.0025933700000000,  0.0000160100000000 ]    - [  0.0002823400000000, -0.0006798400000000,  0.0000142200000000 ]    - [ -0.0000574100000000,  0.0001363400000000,  0.0000037000000000 ]    - [  0.0002809700000000,  0.0100892500000000, -0.0000072800000000 ]    - [ -0.0041790300000000, -0.0006808000000000, -0.0000075300000000 ]    - [  0.0004542200000000, -0.0010944200000000,  0.0000000800000000 ]    - [ -0.0086403200000000, -0.0075076700000000, -0.0072696300000000 ]    - [  0.0014727900000000, -0.0008370000000000,  0.0020504100000000 ]    - [ -0.0085704800000000, -0.0076234900000000,  0.0073139800000000 ]    - [  0.0014522600000000, -0.0008448500000000, -0.0020498400000000 ]    - [ -0.0020198200000000, -0.0048252200000000,  0.0045325000000000 ]    - [ -0.0003680100000000, -0.0015825400000000, -0.0012994000000000 ]    - [ -0.0020835300000000, -0.0048763800000000, -0.0046240700000000 ]    - 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[  0.0019123800000000, -0.0025972700000000, -0.0020891600000000 ]    - [  0.0002365200000000, -0.0004518400000000, -0.0002517700000000 ]    - [  0.0000529200000000,  0.0005961100000000, -0.0005119700000000 ]    - [  0.0004134700000000,  0.0003834400000000, -0.0000476500000000 ]  - atom:    2    pair_distance: 5.50573900    displacement:      [  0.0212132034355964,  0.0212132034355964,  0.0000000000000000 ]    displacement_id: 5    forces:    - [ -0.2890636000000000, -0.0001300800000000, -0.0000538400000000 ]    - [ -0.2028434500000000, -0.2064687300000000,  0.0119113900000000 ]    - [  0.0004935600000000,  0.0006798200000000, -0.0000347000000000 ]    - [  0.0008303100000000,  0.0025907200000000, -0.0000265300000000 ]    - [  0.0004886000000000, -0.0100905700000000,  0.0000195900000000 ]    - [  0.0008266400000000, -0.0001359000000000, -0.0000128000000000 ]    - [ -0.0131747700000000,  0.0010947200000000, -0.0000030200000000 ]    - [ -0.0085406900000000,  0.0006792700000000,  0.0000170000000000 ]    - 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