# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17886ce3-be9a-476f-b245-07d0665c330e/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

[Ab-initio phonon calculation for Li2ZrF6 / P-31m (162) / materials id 4002](https://mdr.nims.go.jp/datasets/dcb0e305-65d1-411b-ba9b-fd5bc708e62e)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-31m"  number: 162  Hall_symbol: "-P 3 2"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     4.958690290000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.479345140000000,     4.294351760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.632533780000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 6.941000  - symbol: F  # 3    coordinates: [  0.670481940000000,  0.670481940000000,  0.256547990000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.329518060000000,  0.000000000000000,  0.256547990000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.329518060000000,  0.329518060000000,  0.743452010000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.000000000000000,  0.670481940000000,  0.743452010000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.670481940000000,  0.000000000000000,  0.743452010000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.000000000000000,  0.329518060000000,  0.256547990000000 ]    mass: 18.998403  - symbol: Zr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.201666154068275,     0.116432008120282,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.232864016710173,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.215864588903224 ] # c*unit_cell:  lattice:  - [     4.958690290000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.479345140000000,     4.294351760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.632533780000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.670481940000000,  0.670481940000000,  0.256547990000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.329518060000000,  0.000000000000000,  0.256547990000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.329518060000000,  0.329518060000000,  0.743452010000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.000000000000000,  0.670481940000000,  0.743452010000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.670481940000000,  0.000000000000000,  0.743452010000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.000000000000000,  0.329518060000000,  0.256547990000000 ]    mass: 18.998403    reduced_to: 8  - symbol: Zr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 9supercell:  lattice:  - [     9.917380580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.958690280000000,     8.588703519999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.897601340000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 13  - symbol: F  # 25    coordinates: [  0.335240970000000,  0.335240970000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.835240970000000,  0.335240970000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.335240970000000,  0.835240970000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.835240970000000,  0.835240970000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.335240970000000,  0.335240970000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.835240970000000,  0.335240970000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.335240970000000,  0.835240970000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.835240970000000,  0.835240970000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.335240970000000,  0.335240970000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 34    coordinates: [  0.835240970000000,  0.335240970000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 35    coordinates: [  0.335240970000000,  0.835240970000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 36    coordinates: [  0.835240970000000,  0.835240970000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 37    coordinates: [  0.164759030000000,  0.000000000000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.664759030000000,  0.000000000000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.164759030000000,  0.500000000000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.664759030000000,  0.500000000000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.164759030000000,  0.000000000000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.664759030000000,  0.000000000000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 43    coordinates: [  0.164759030000000,  0.500000000000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 44    coordinates: [  0.664759030000000,  0.500000000000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 45    coordinates: [  0.164759030000000,  0.000000000000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 46    coordinates: [  0.664759030000000,  0.000000000000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 47    coordinates: [  0.164759030000000,  0.500000000000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 48    coordinates: [  0.664759030000000,  0.500000000000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 49    coordinates: [  0.164759030000000,  0.164759030000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.664759030000000,  0.164759030000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.164759030000000,  0.664759030000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.664759030000000,  0.664759030000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.164759030000000,  0.164759030000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.664759030000000,  0.164759030000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.164759030000000,  0.664759030000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.664759030000000,  0.664759030000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 57    coordinates: [  0.164759030000000,  0.164759030000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 58    coordinates: [  0.664759030000000,  0.164759030000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 59    coordinates: [  0.164759030000000,  0.664759030000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 60    coordinates: [  0.664759030000000,  0.664759030000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 61    coordinates: [  0.000000000000000,  0.335240970000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.500000000000000,  0.335240970000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 63    coordinates: [  0.000000000000000,  0.835240970000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 64    coordinates: [  0.500000000000000,  0.835240970000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 65    coordinates: [  0.000000000000000,  0.335240970000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 66    coordinates: [  0.500000000000000,  0.335240970000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 67    coordinates: [  0.000000000000000,  0.835240970000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 68    coordinates: [  0.500000000000000,  0.835240970000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 69    coordinates: [  0.000000000000000,  0.335240970000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 70    coordinates: [  0.500000000000000,  0.335240970000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 71    coordinates: [  0.000000000000000,  0.835240970000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 72    coordinates: [  0.500000000000000,  0.835240970000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 73    coordinates: [  0.335240970000000,  0.000000000000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.835240970000000,  0.000000000000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.335240970000000,  0.500000000000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 76    coordinates: [  0.835240970000000,  0.500000000000000,  0.247817336666667 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 77    coordinates: [  0.335240970000000,  0.000000000000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 78    coordinates: [  0.835240970000000,  0.000000000000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 79    coordinates: [  0.335240970000000,  0.500000000000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 80    coordinates: [  0.835240970000000,  0.500000000000000,  0.581150670000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 81    coordinates: [  0.335240970000000,  0.000000000000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 82    coordinates: [  0.835240970000000,  0.000000000000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 83    coordinates: [  0.335240970000000,  0.500000000000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 84    coordinates: [  0.835240970000000,  0.500000000000000,  0.914484003333333 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 85    coordinates: [  0.000000000000000,  0.164759030000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 86    coordinates: [  0.500000000000000,  0.164759030000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 87    coordinates: [  0.000000000000000,  0.664759030000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 88    coordinates: [  0.500000000000000,  0.664759030000000,  0.085515996666667 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 89    coordinates: [  0.000000000000000,  0.164759030000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 90    coordinates: [  0.500000000000000,  0.164759030000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 91    coordinates: [  0.000000000000000,  0.664759030000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 92    coordinates: [  0.500000000000000,  0.664759030000000,  0.418849330000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 93    coordinates: [  0.000000000000000,  0.164759030000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 94    coordinates: [  0.500000000000000,  0.164759030000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 95    coordinates: [  0.000000000000000,  0.664759030000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 96    coordinates: [  0.500000000000000,  0.664759030000000,  0.752182663333333 ]    mass: 18.998403    reduced_to: 85  - symbol: Zr # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 91.224000    reduced_to: 97born_effective_charge:- # 1 (Li)  - [  1.171002660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.171002660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.269218320000000 ]- # 2 (Li)  - [  1.171002660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.171002660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.269218320000000 ]- # 3 (F)  - [ -0.960093710000000, -0.320065590000000,  0.301037220000000 ]  - [ -0.320065590000000, -1.329673620000000,  0.521411750000000 ]  - [  0.291910310000000,  0.505603480000000, -1.185034060000000 ]- # 4 (F)  - [ -1.514463574317254, -0.000000001087290, -0.602074431568031 ]  - [  0.000000000298923, -0.775303755682745,  0.000000005569207 ]  - [ -0.583820612692653,  0.000000003539145, -1.185034060000000 ]- # 5 (F)  - [ -0.960093710000000, -0.320065590000000,  0.301037220000000 ]  - [ -0.320065590000000, -1.329673620000000,  0.521411750000000 ]  - [  0.291910310000000,  0.505603480000000, -1.185034060000000 ]- # 6 (F)  - [ -0.960093710682745,  0.320065590298898,  0.301037211568031 ]  - [  0.320065590489469, -1.329673619317254, -0.521411755569207 ]  - [  0.291910302692653, -0.505603483539145, -1.185034060000000 ]- # 7 (F)  - [ -1.514463574317254, -0.000000001087290, -0.602074431568031 ]  - [  0.000000000298923, -0.775303755682745,  0.000000005569207 ]  - [ -0.583820612692653,  0.000000003539145, -1.185034060000000 ]- # 8 (F)  - [ -0.960093710682745,  0.320065590298898,  0.301037211568031 ]  - [  0.320065590489469, -1.329673619317254, -0.521411755569207 ]  - [  0.291910302692653, -0.505603483539145, -1.185034060000000 ]- # 9 (Zr)  - [  4.527296700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.527296700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.571767700000000 ]dielectric_constant:  - [  2.367143900000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.367143900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.399245250000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0346970600000000, -0.0000165100000000,  0.0000070900000000 ]  - [   0.0023134800000000, -0.0000019400000000,  0.0000032400000000 ]  - [   0.0002968300000000, -0.0011655200000000, -0.0000018900000000 ]  - [   0.0002922600000000,  0.0011656600000000, -0.0000013400000000 ]  - [  -0.0007062300000000, -0.0002029500000000, -0.0000014400000000 ]  - [   0.0006684900000000,  0.0000772400000000, -0.0000735700000000 ]  - [  -0.0000301100000000, -0.0003253100000000,  0.0001912500000000 ]  - [  -0.0000277800000000,  0.0004787300000000, -0.0001180400000000 ]  - [  -0.0007067900000000,  0.0002049700000000,  0.0000014900000000 ]  - [   0.0006691800000000, -0.0000770100000000, -0.0000745800000000 ]  - [  -0.0000269200000000, -0.0004807700000000, -0.0001167000000000 ]  - [  -0.0000300300000000,  0.0003263100000000,  0.0001922000000000 ]  - [   0.0048182000000000, -0.0045591600000000,  0.0002794000000000 ]  - [   0.0048621200000000,  0.0046189200000000,  0.0002814400000000 ]  - [  -0.0031082100000000,  0.0000137400000000, -0.0005611700000000 ]  - [   0.0010949200000000, -0.0000039900000000, -0.0000002700000000 ]  - [  -0.0001335500000000, -0.0004292500000000, -0.0003530500000000 ]  - [   0.0001657000000000,  0.0002590100000000,  0.0003591800000000 ]  - [  -0.0005788300000000,  0.0001690500000000, -0.0000080000000000 ]  - [   0.0006161600000000, -0.0000015800000000, -0.0000005600000000 ]  - [   0.0001641200000000, -0.0002563300000000,  0.0003616100000000 ]  - [  -0.0001317000000000,  0.0004306800000000, -0.0003524500000000 ]  - [  -0.0005808900000000, -0.0001740400000000, -0.0000073500000000 ]  - [   0.0006175100000000,  0.0000003200000000, -0.0000000800000000 ]  - [   0.0059186600000000,  0.0019604000000000, -0.0018658500000000 ]  - [  -0.0014428300000000, -0.0009734800000000,  0.0005261400000000 ]  - [   0.0004143900000000,  0.0019211300000000, -0.0000553600000000 ]  - [  -0.0009247500000000, -0.0010161400000000,  0.0001800100000000 ]  - [   0.0009911100000000,  0.0008481200000000, -0.0002251200000000 ]  - [  -0.0004662800000000, -0.0002351500000000, -0.0000715900000000 ]  - [   0.0004131900000000,  0.0009519600000000, -0.0011533600000000 ]  - [  -0.0012849500000000, -0.0019680700000000,  0.0016992000000000 ]  - [   0.0001379300000000,  0.0000756400000000, -0.0002020500000000 ]  - [  -0.0001725400000000, -0.0001881100000000,  0.0000938500000000 ]  - [   0.0000411200000000,  0.0000280100000000,  0.0001125500000000 ]  - [  -0.0000918600000000, -0.0000706300000000, -0.0001643000000000 ]  - [   0.0020199600000000,  0.0003191300000000, -0.0010630200000000 ]  - [  -0.0022243500000000,  0.0005379600000000, -0.0005716900000000 ]  - [  -0.0007411500000000,  0.0006815500000000, -0.0004294300000000 ]  - [   0.0013628500000000, -0.0013186800000000,  0.0011682400000000 ]  - [   0.0018146900000000, -0.0003954000000000,  0.0013831000000000 ]  - [  -0.0015604600000000,  0.0000712600000000, -0.0011250800000000 ]  - [  -0.0001006000000000,  0.0003220100000000, -0.0000245300000000 ]  - [  -0.0000980100000000, -0.0004426200000000, -0.0004730100000000 ]  - [   0.0003030000000000, -0.0000221200000000, -0.0000521000000000 ]  - [  -0.0001695300000000,  0.0000228600000000,  0.0000604200000000 ]  - [  -0.0000203900000000,  0.0000869200000000, -0.0001043000000000 ]  - [   0.0000637200000000, -0.0001051700000000, -0.0000695100000000 ]  - [   0.0023950400000000, -0.0045390100000000,  0.0029699400000000 ]  - [  -0.0019407300000000,  0.0004837900000000, -0.0011609600000000 ]  - [   0.0003192900000000,  0.0007062400000000, -0.0001308500000000 ]  - [  -0.0002482400000000, -0.0009167400000000,  0.0003514600000000 ]  - [   0.0001133000000000,  0.0000764500000000,  0.0002125500000000 ]  - [  -0.0000795900000000,  0.0000185800000000, -0.0000881500000000 ]  - [   0.0001216000000000,  0.0001401700000000, -0.0000320300000000 ]  - [  -0.0000704000000000, -0.0000802800000000,  0.0000575000000000 ]  - [   0.0002954300000000,  0.0004395300000000, -0.0011905400000000 ]  - [  -0.0010789800000000, -0.0007391400000000,  0.0015960000000000 ]  - [   0.0001703400000000,  0.0002268800000000,  0.0000614600000000 ]  - [   0.0003215600000000,  0.0006697400000000, -0.0006140900000000 ]  - [  -0.0013851000000000,  0.0008786800000000,  0.0005921000000000 ]  - [   0.0060083900000000, -0.0019584600000000, -0.0017273300000000 ]  - [   0.0004608200000000, -0.0019945700000000,  0.0000218800000000 ]  - [  -0.0008771900000000,  0.0009391800000000,  0.0002597700000000 ]  - [  -0.0001209900000000,  0.0001004200000000,  0.0001677500000000 ]  - [   0.0001846300000000, -0.0001638300000000, -0.0001260100000000 ]  - [   0.0000881500000000, -0.0001053600000000,  0.0001931900000000 ]  - [  -0.0000454000000000, -0.0000095700000000, -0.0000857300000000 ]  - [  -0.0004193200000000,  0.0001487800000000,  0.0000070200000000 ]  - [   0.0010468400000000, -0.0009433600000000, -0.0001608700000000 ]  - [   0.0004595200000000, -0.0010316500000000, -0.0010761400000000 ]  - [  -0.0012392800000000,  0.0018935100000000,  0.0017831000000000 ]  - [   0.0019907200000000, -0.0003970100000000, -0.0009055200000000 ]  - [  -0.0023138000000000, -0.0005305100000000, -0.0004936400000000 ]  - [   0.0012543700000000,  0.0013130100000000,  0.0012405800000000 ]  - [  -0.0008341400000000, -0.0006851500000000, -0.0003541300000000 ]  - [   0.0002036000000000,  0.0000279300000000,  0.0000214900000000 ]  - [  -0.0002594400000000, -0.0000206700000000,  0.0001421300000000 ]  - [  -0.0000276800000000,  0.0001057500000000,  0.0000093000000000 ]  - [  -0.0001175800000000, -0.0000862700000000, -0.0000249700000000 ]  - [   0.0017203900000000,  0.0004013600000000,  0.0014606900000000 ]  - [  -0.0016561600000000, -0.0000685200000000, -0.0010477200000000 ]  - [  -0.0001961100000000,  0.0004456700000000, -0.0004025900000000 ]  - [  -0.0001980900000000, -0.0003230100000000,  0.0000529500000000 ]  - [  -0.0019814300000000, -0.0003840900000000, -0.0012137900000000 ]  - [   0.0028085500000000,  0.0046345200000000,  0.0025874800000000 ]  - [   0.0002697600000000, -0.0006253700000000, -0.0002061100000000 ]  - [  -0.0003011500000000,  0.0010051500000000,  0.0002750500000000 ]  - [  -0.0011262400000000,  0.0008189600000000,  0.0015153400000000 ]  - [   0.0002419200000000, -0.0003565600000000, -0.0012618300000000 ]  - [   0.0001200800000000, -0.0001453400000000, -0.0000179300000000 ]  - [   0.0002672300000000, -0.0005816400000000, -0.0006830100000000 ]  - [  -0.0001280200000000,  0.0000606800000000, -0.0001654800000000 ]  - [   0.0000577900000000,  0.0000066400000000,  0.0001361900000000 ]  - [   0.0000692000000000, -0.0000548100000000, -0.0001075900000000 ]  - [  -0.0001188100000000,  0.0001582600000000, -0.0000220300000000 ]  - [   0.0056953700000000,  0.0033873600000000,  0.0074988400000000 ]  - [   0.0058050100000000, -0.0089815500000000, -0.0097464800000000 ]  - [   0.0013808700000000,  0.0006299900000000, -0.0000091000000000 ]  - [  -0.0049863700000000, -0.0028878600000000,  0.0022246500000000 ]  - [   0.0057851900000000,  0.0089415000000000, -0.0097011800000000 ]  - [   0.0056686100000000, -0.0034289400000000,  0.0075201700000000 ]  - [   0.0013736900000000, -0.0006164900000000,  0.0000047200000000 ]  - [  -0.0049612000000000,  0.0028545000000000,  0.0021862900000000 ]  - [  -0.0000190100000000,  0.0000506300000000, -0.0001172200000000 ]  - [  -0.0000105600000000, -0.0000601500000000, -0.0001110200000000 ]  - [   0.0001514400000000,  0.0000026400000000,  0.0000066800000000 ]  - [  -0.0001114700000000,  0.0000077500000000,  0.0002481300000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0280288300000000 ]  - [   0.0000057600000000, -0.0000030200000000, -0.0019834700000000 ]  - [  -0.0000002700000000,  0.0000065000000000, -0.0019834700000000 ]  - [  -0.0000054900000000, -0.0000034800000000, -0.0019834700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0017035800000000 ]  - [  -0.0000711000000000,  0.0001775600000000,  0.0008552200000000 ]  - [  -0.0001182200000000, -0.0001503500000000,  0.0008552200000000 ]  - [   0.0001893200000000, -0.0000272100000000,  0.0008552200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0016915900000000 ]  - [  -0.0000748100000000, -0.0001815700000000,  0.0008602800000000 ]  - [   0.0001946500000000,  0.0000259900000000,  0.0008602800000000 ]  - [  -0.0001198300000000,  0.0001555700000000,  0.0008602800000000 ]  - [   0.0002899300000000,  0.0004794300000000, -0.0041805600000000 ]  - [   0.0002702400000000, -0.0004908000000000, -0.0041805600000000 ]  - [  -0.0005601700000000,  0.0000113700000000, -0.0041805600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0020272800000000 ]  - [  -0.0003563500000000,  0.0002090200000000,  0.0010493500000000 ]  - [   0.0003591900000000,  0.0002041000000000,  0.0010493500000000 ]  - [  -0.0000028500000000, -0.0004131200000000,  0.0010493500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0009457400000000 ]  - [   0.0003602900000000, -0.0001978500000000,  0.0010513900000000 ]  - [  -0.0003514900000000, -0.0002130900000000,  0.0010513900000000 ]  - [  -0.0000088000000000,  0.0004109500000000,  0.0010513900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0009480800000000 ]  - [   0.0016860200000000,  0.0018288600000000,  0.0027752900000000 ]  - 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[   0.0007408300000000, -0.0023745700000000,  0.0027752900000000 ]  - [  -0.0000676900000000, -0.0002332400000000,  0.0007664500000000 ]  - [  -0.0005072500000000,  0.0015047800000000,  0.0015438500000000 ]  - [   0.0007100900000000, -0.0004032100000000, -0.0010520600000000 ]  - [  -0.0007695500000000, -0.0000280200000000, -0.0013554900000000 ]  - [  -0.0001012200000000,  0.0002998000000000, -0.0001835000000000 ]  - [   0.0005640600000000, -0.0010651500000000, -0.0011312400000000 ]  - [   0.0001286300000000, -0.0003299600000000, -0.0010000700000000 ]  - [   0.0003152100000000, -0.0004207700000000, -0.0011689500000000 ]  - [   0.0001926700000000, -0.0003543100000000, -0.0008265900000000 ]  - [   0.0002057800000000, -0.0003511500000000, -0.0009916800000000 ]  - [   0.0090940700000000,  0.0026249300000000,  0.0035278400000000 ]  - [  -0.0068202900000000,  0.0065632300000000,  0.0035278400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0009918800000000 ]  - [  -0.0022737800000000, -0.0091881600000000,  0.0035278400000000 ]  - [  -0.0068479400000000, -0.0065700500000000,  0.0035106600000000 ]  - [   0.0091138000000000, -0.0026454700000000,  0.0035106600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0009983200000000 ]  - [  -0.0022658600000000,  0.0092155100000000,  0.0035106600000000 ]  - [   0.0000307100000000, -0.0000591100000000,  0.0039207100000000 ]  - [   0.0000358300000000,  0.0000561500000000,  0.0039207100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0030013500000000 ]  - [  -0.0000665400000000,  0.0000029600000000,  0.0039207100000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0059701400000000, -0.0027021300000000,  0.0017991600000000 ]  - [  -0.0014113200000000, -0.0003219800000000,  0.0002567400000000 ]  - [   0.0004317100000000,  0.0018114500000000,  0.0000590400000000 ]  - [  -0.0009019700000000, -0.0013273400000000, -0.0010303400000000 ]  - [   0.0001611300000000,  0.0000770200000000,  0.0002313900000000 ]  - 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