# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54d36b60-76f9-4c85-bfdc-b15ab02e4cb2/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 Cs2SnF6 / P-3m1 (164) / materials id 7297](https://mdr.nims.go.jp/datasets/ff7040c6-b788-49ab-8ed6-a51ae97a2508)

## 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-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     6.285658670000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.142829330000000,     5.443540090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.998863309999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.847281320000000,  0.694562650000000,  0.780123350000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.847281320000000,  0.152718680000000,  0.780123350000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.305437350000000,  0.152718680000000,  0.780123350000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.152718680000000,  0.305437350000000,  0.219876650000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.152718680000000,  0.847281320000000,  0.219876650000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.694562650000000,  0.847281320000000,  0.219876650000000 ]    mass: 18.998403  - symbol: Sn # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Cs # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.300571040000000 ]    mass: 132.905452  - symbol: Cs # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.699428960000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.159092316732496,     0.091851991707209,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.183703983706676,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.200045477938864 ] # c*unit_cell:  lattice:  - [     6.285658670000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.142829330000000,     5.443540090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.998863310000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.847281320000000,  0.694562650000000,  0.780123350000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.847281320000000,  0.152718680000000,  0.780123350000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.305437350000000,  0.152718680000000,  0.780123350000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.152718680000000,  0.305437350000000,  0.219876650000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.152718680000000,  0.847281320000000,  0.219876650000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.694562650000000,  0.847281320000000,  0.219876650000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Sn # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Cs # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.300571040000000 ]    mass: 132.905452    reduced_to: 8  - symbol: Cs # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.699428960000000 ]    mass: 132.905452    reduced_to: 9supercell:  lattice:  - [    12.571317340000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.285658660000000,    10.887080180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.996589929999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.423640660000000,  0.347281325000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.923640660000000,  0.347281325000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.423640660000000,  0.847281325000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.923640660000000,  0.847281325000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.423640660000000,  0.347281325000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.923640660000000,  0.347281325000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.423640660000000,  0.847281325000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.923640660000000,  0.847281325000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.423640660000000,  0.347281325000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.923640660000000,  0.347281325000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.423640660000000,  0.847281325000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.923640660000000,  0.847281325000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.423640660000000,  0.076359340000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.923640660000000,  0.076359340000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.423640660000000,  0.576359340000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.923640660000000,  0.576359340000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.423640660000000,  0.076359340000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 18    coordinates: [  0.923640660000000,  0.076359340000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 19    coordinates: [  0.423640660000000,  0.576359340000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 20    coordinates: [  0.923640660000000,  0.576359340000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 21    coordinates: [  0.423640660000000,  0.076359340000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 22    coordinates: [  0.923640660000000,  0.076359340000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 23    coordinates: [  0.423640660000000,  0.576359340000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 24    coordinates: [  0.923640660000000,  0.576359340000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 25    coordinates: [  0.152718675000000,  0.076359340000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.652718675000000,  0.076359340000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.152718675000000,  0.576359340000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.652718675000000,  0.576359340000000,  0.260041116666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.152718675000000,  0.076359340000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.652718675000000,  0.076359340000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.152718675000000,  0.576359340000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.652718675000000,  0.576359340000000,  0.593374450000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.152718675000000,  0.076359340000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 34    coordinates: [  0.652718675000000,  0.076359340000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 35    coordinates: [  0.152718675000000,  0.576359340000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 36    coordinates: [  0.652718675000000,  0.576359340000000,  0.926707783333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 37    coordinates: [  0.076359340000000,  0.152718675000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.576359340000000,  0.152718675000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.076359340000000,  0.652718675000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.576359340000000,  0.652718675000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.076359340000000,  0.152718675000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.576359340000000,  0.152718675000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 43    coordinates: [  0.076359340000000,  0.652718675000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 44    coordinates: [  0.576359340000000,  0.652718675000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 45    coordinates: [  0.076359340000000,  0.152718675000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 46    coordinates: [  0.576359340000000,  0.152718675000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 47    coordinates: [  0.076359340000000,  0.652718675000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 48    coordinates: [  0.576359340000000,  0.652718675000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 49    coordinates: [  0.076359340000000,  0.423640660000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.576359340000000,  0.423640660000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.076359340000000,  0.923640660000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.576359340000000,  0.923640660000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.076359340000000,  0.423640660000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.576359340000000,  0.423640660000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.076359340000000,  0.923640660000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.576359340000000,  0.923640660000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 57    coordinates: [  0.076359340000000,  0.423640660000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 58    coordinates: [  0.576359340000000,  0.423640660000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 59    coordinates: [  0.076359340000000,  0.923640660000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 60    coordinates: [  0.576359340000000,  0.923640660000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 61    coordinates: [  0.347281325000000,  0.423640660000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.847281325000000,  0.423640660000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 63    coordinates: [  0.347281325000000,  0.923640660000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 64    coordinates: [  0.847281325000000,  0.923640660000000,  0.073292216666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 65    coordinates: [  0.347281325000000,  0.423640660000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 66    coordinates: [  0.847281325000000,  0.423640660000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 67    coordinates: [  0.347281325000000,  0.923640660000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 68    coordinates: [  0.847281325000000,  0.923640660000000,  0.406625550000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 69    coordinates: [  0.347281325000000,  0.423640660000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 70    coordinates: [  0.847281325000000,  0.423640660000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 71    coordinates: [  0.347281325000000,  0.923640660000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 72    coordinates: [  0.847281325000000,  0.923640660000000,  0.739958883333333 ]    mass: 18.998403    reduced_to: 61  - symbol: Sn # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 73  - symbol: Cs # 85    coordinates: [  0.333333335000000,  0.166666665000000,  0.100190346666667 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 86    coordinates: [  0.833333335000000,  0.166666665000000,  0.100190346666667 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 87    coordinates: [  0.333333335000000,  0.666666665000000,  0.100190346666667 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 88    coordinates: [  0.833333335000000,  0.666666665000000,  0.100190346666667 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 89    coordinates: [  0.333333335000000,  0.166666665000000,  0.433523680000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 90    coordinates: [  0.833333335000000,  0.166666665000000,  0.433523680000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 91    coordinates: [  0.333333335000000,  0.666666665000000,  0.433523680000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 92    coordinates: [  0.833333335000000,  0.666666665000000,  0.433523680000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 93    coordinates: [  0.333333335000000,  0.166666665000000,  0.766857013333333 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 94    coordinates: [  0.833333335000000,  0.166666665000000,  0.766857013333333 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 95    coordinates: [  0.333333335000000,  0.666666665000000,  0.766857013333333 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 96    coordinates: [  0.833333335000000,  0.666666665000000,  0.766857013333333 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 97    coordinates: [  0.166666665000000,  0.333333335000000,  0.233142986666667 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 98    coordinates: [  0.666666665000000,  0.333333335000000,  0.233142986666667 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 99    coordinates: [  0.166666665000000,  0.833333335000000,  0.233142986666667 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 100    coordinates: [  0.666666665000000,  0.833333335000000,  0.233142986666667 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 101    coordinates: [  0.166666665000000,  0.333333335000000,  0.566476320000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 102    coordinates: [  0.666666665000000,  0.333333335000000,  0.566476320000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 103    coordinates: [  0.166666665000000,  0.833333335000000,  0.566476320000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 104    coordinates: [  0.666666665000000,  0.833333335000000,  0.566476320000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 105    coordinates: [  0.166666665000000,  0.333333335000000,  0.899809653333333 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 106    coordinates: [  0.666666665000000,  0.333333335000000,  0.899809653333333 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 107    coordinates: [  0.166666665000000,  0.833333335000000,  0.899809653333333 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 108    coordinates: [  0.666666665000000,  0.833333335000000,  0.899809653333333 ]    mass: 132.905452    reduced_to: 97born_effective_charge:- # 1 (F)  - [ -0.948875110000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.179388540000000, -0.274218010000000 ]  - [  0.000000000000000, -0.285844240000000, -0.999905230000000 ]- # 2 (F)  - [ -1.121760182500000,  0.099815243029423, -0.237479762933901 ]  - [  0.099815243264063, -1.006503467500000,  0.137109005218130 ]  - [ -0.247548373262586,  0.142922119772622, -0.999905230000000 ]- # 3 (F)  - [ -1.121760182500000, -0.099815243347020,  0.237479762933901 ]  - [ -0.099815242946466, -1.006503467500000,  0.137109004781870 ]  - [  0.247548373262586,  0.142922120227378, -0.999905230000000 ]- # 4 (F)  - [ -0.948875110000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.179388540000000, -0.274218010000000 ]  - [  0.000000000000000, -0.285844240000000, -0.999905230000000 ]- # 5 (F)  - [ -1.121760182500000,  0.099815243029423, -0.237479762933901 ]  - [  0.099815243264063, -1.006503467500000,  0.137109005218130 ]  - [ -0.247548373262586,  0.142922119772622, -0.999905230000000 ]- # 6 (F)  - [ -1.121760182500000, -0.099815243347020,  0.237479762933901 ]  - [ -0.099815242946466, -1.006503467500000,  0.137109004781870 ]  - [  0.247548373262586,  0.142922120227378, -0.999905230000000 ]- # 7 (Sn)  - [  3.603841150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.603841150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.331623030000000 ]- # 8 (Cs)  - [  1.390474910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.390474910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.333904170000000 ]- # 9 (Cs)  - [  1.390474910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.390474910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.333904170000000 ]dielectric_constant:  - [  2.344913550000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.344913550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.276741270000000 ]displacements:- atom:    1  displacement:    [  -0.0049999999924757,  0.0086602540421885,  0.0000000000000000 ]  forces:  - [   0.0112467700000000, -0.0969409000000000, -0.0564540000000000 ]  - [  -0.0007800000000000, -0.0002564500000000, -0.0001583300000000 ]  - [  -0.0005456100000000,  0.0012986300000000,  0.0002802700000000 ]  - [   0.0004779200000000,  0.0007047600000000,  0.0001742900000000 ]  - [   0.0001651800000000, -0.0004316500000000,  0.0002233100000000 ]  - [  -0.0000880800000000, -0.0000063700000000,  0.0001635500000000 ]  - [  -0.0001027700000000,  0.0003628500000000,  0.0003017700000000 ]  - [   0.0001202700000000,  0.0002224500000000,  0.0002382600000000 ]  - [   0.0001638900000000, -0.0004323700000000,  0.0002800200000000 ]  - [  -0.0000892000000000, -0.0000065000000000,  0.0001530700000000 ]  - [  -0.0001126000000000,  0.0003550800000000,  0.0001766800000000 ]  - [   0.0001279300000000,  0.0002261400000000,  0.0001814300000000 ]  - [  -0.0018304600000000,  0.0023178400000000, -0.0006745900000000 ]  - [   0.0003915700000000, -0.0000586500000000,  0.0001551300000000 ]  - [  -0.0065955500000000,  0.0098819100000000, -0.0006480700000000 ]  - [  -0.0000736100000000, -0.0003280100000000, -0.0000815800000000 ]  - [  -0.0003171900000000,  0.0001645800000000, -0.0002190100000000 ]  - [   0.0001143800000000, -0.0000506100000000,  0.0001751000000000 ]  - [   0.0001915100000000, -0.0000445200000000,  0.0006896900000000 ]  - [   0.0000669700000000, -0.0000357300000000,  0.0002269500000000 ]  - [  -0.0002633600000000,  0.0001952700000000,  0.0004940900000000 ]  - [   0.0001460500000000,  0.0000120400000000,  0.0001854100000000 ]  - [   0.0000623500000000, -0.0001166700000000, -0.0000513200000000 ]  - [   0.0000387600000000, -0.0000924100000000,  0.0001520600000000 ]  - [   0.0016877600000000,  0.0011390500000000, -0.0004820300000000 ]  - [  -0.0007023700000000,  0.0004797900000000,  0.0000630500000000 ]  - [  -0.0007051400000000, -0.0000592600000000,  0.0001124900000000 ]  - [   0.0061554100000000,  0.0039892700000000, -0.0008935600000000 ]  - [   0.0003707800000000,  0.0000776500000000, -0.0001924100000000 ]  - [  -0.0001566200000000,  0.0000334000000000,  0.0001231800000000 ]  - [  -0.0002509300000000, -0.0000378500000000,  0.0003364800000000 ]  - [   0.0000408400000000, -0.0001081300000000,  0.0004334400000000 ]  - [   0.0003713500000000,  0.0001390000000000,  0.0004242700000000 ]  - [  -0.0002483000000000,  0.0000561000000000,  0.0002685600000000 ]  - [  -0.0001561300000000, -0.0000534300000000,  0.0000589000000000 ]  - [   0.0000424600000000, -0.0002543300000000,  0.0001273700000000 ]  - [   0.0004734800000000, -0.0001182100000000, -0.0001140400000000 ]  - [  -0.0005118500000000,  0.0004520400000000,  0.0004185000000000 ]  - [  -0.0001383200000000, -0.0000175600000000, -0.0001372600000000 ]  - [   0.0002148100000000, -0.0003195800000000, -0.0009447900000000 ]  - [   0.0004416200000000, -0.0004028800000000, -0.0003321200000000 ]  - [  -0.0006260300000000,  0.0002149300000000, -0.0006502000000000 ]  - [  -0.0001806800000000,  0.0000632200000000, -0.0001716300000000 ]  - [   0.0005545600000000,  0.0019241900000000,  0.0016566600000000 ]  - [   0.0000683000000000, -0.0001477100000000, -0.0000418400000000 ]  - [  -0.0000810100000000, -0.0000601000000000, -0.0000582100000000 ]  - [  -0.0000419500000000,  0.0000550700000000,  0.0000026200000000 ]  - [   0.0000384700000000,  0.0000126300000000,  0.0000860700000000 ]  - [  -0.0003354600000000, -0.0000205300000000, -0.0003210900000000 ]  - [   0.0004164300000000, -0.0012267300000000,  0.0004691900000000 ]  - [   0.0004288200000000,  0.0004207900000000,  0.0000383700000000 ]  - [  -0.0003713100000000,  0.0004344600000000, -0.0003114400000000 ]  - [  -0.0005840600000000, -0.0000613400000000, -0.0002284400000000 ]  - [   0.0031087600000000, -0.0042635000000000,  0.0005616400000000 ]  - [   0.0003166900000000,  0.0004593300000000, -0.0002765000000000 ]  - [  -0.0004429000000000,  0.0006165100000000, -0.0002796300000000 ]  - [  -0.0000825800000000,  0.0000019500000000,  0.0000160100000000 ]  - [   0.0000664800000000, -0.0001128400000000,  0.0000697100000000 ]  - [   0.0000384900000000,  0.0000714800000000, -0.0000554300000000 ]  - [  -0.0001012200000000,  0.0001067700000000, -0.0000393700000000 ]  - [   0.0003607200000000, -0.0006825500000000, -0.0010884100000000 ]  - [  -0.0003559700000000, -0.0002795900000000,  0.0002466400000000 ]  - [  -0.0003552800000000,  0.0006037600000000,  0.0000507200000000 ]  - [   0.0003125000000000,  0.0002587100000000, -0.0003074300000000 ]  - [  -0.0043817800000000, -0.0010947300000000,  0.0079048800000000 ]  - [  -0.0001861100000000, -0.0002498900000000, -0.0003574400000000 ]  - [  -0.0001854500000000,  0.0007899900000000, -0.0004689500000000 ]  - [   0.0003275600000000,  0.0003337500000000, -0.0001623700000000 ]  - [   0.0000479500000000, -0.0000931300000000,  0.0000895700000000 ]  - [  -0.0000279100000000, -0.0000173700000000,  0.0000053100000000 ]  - [  -0.0000281100000000,  0.0001227000000000, -0.0000597000000000 ]  - [   0.0000961400000000,  0.0000707500000000, -0.0000308200000000 ]  - [  -0.0010914300000000, -0.0005419600000000, -0.0002491800000000 ]  - [   0.0010776000000000, -0.0012352000000000, -0.0006035700000000 ]  - [   0.0006118300000000,  0.0002696900000000, -0.0000390400000000 ]  - [  -0.0011660800000000,  0.0017560500000000,  0.0008379300000000 ]  - [  -0.0021492300000000, -0.0010405800000000,  0.0006579300000000 ]  - [   0.0025614500000000, -0.0029585700000000,  0.0011915100000000 ]  - [   0.0013563300000000,  0.0005518400000000,  0.0004103400000000 ]  - [  -0.0077611900000000,  0.0834089800000000,  0.0469772200000000 ]  - [  -0.0004551600000000, -0.0001466400000000, -0.0000390500000000 ]  - [   0.0004453400000000, -0.0004355000000000,  0.0000241600000000 ]  - [   0.0002512600000000,  0.0000240500000000, -0.0003116400000000 ]  - [  -0.0003652100000000,  0.0004511300000000, -0.0009548700000000 ]  - [  -0.0005540500000000,  0.0001617600000000,  0.0013136100000000 ]  - [   0.0003390600000000, -0.0000903900000000,  0.0021894700000000 ]  - [   0.0007569600000000, -0.0005393600000000,  0.0031304400000000 ]  - [  -0.0005183200000000, -0.0000001700000000,  0.0026856200000000 ]  - [  -0.0007333400000000,  0.0004024200000000,  0.0008604300000000 ]  - [   0.0002555900000000,  0.0000088600000000, -0.0008127700000000 ]  - [   0.0010510100000000, -0.0009496700000000, -0.0016987800000000 ]  - [  -0.0007281900000000, -0.0002881700000000, -0.0013171700000000 ]  - [  -0.0000486200000000,  0.0001122800000000,  0.0003875700000000 ]  - [   0.0000516500000000,  0.0000199900000000,  0.0004507200000000 ]  - [   0.0000779700000000, -0.0000921000000000,  0.0004376300000000 ]  - [  -0.0000685300000000, -0.0000282500000000,  0.0004424700000000 ]  - [  -0.0012857400000000,  0.0018219500000000, -0.0001445700000000 ]  - [   0.0007538500000000,  0.0014986200000000, -0.0004458800000000 ]  - [  -0.0000096100000000, -0.0008311000000000, -0.0004859900000000 ]  - [  -0.0001646600000000, -0.0016086700000000, -0.0001732300000000 ]  - [   0.0002668700000000,  0.0005238400000000,  0.0004202700000000 ]  - [  -0.0000356300000000,  0.0003657700000000,  0.0009653600000000 ]  - [   0.0000216400000000, -0.0003635200000000,  0.0010039100000000 ]  - [  -0.0000277900000000, -0.0003878100000000,  0.0006224800000000 ]  - [  -0.0000838900000000,  0.0002084000000000, -0.0022678300000000 ]  - [   0.0001121200000000,  0.0001749900000000, -0.0024689100000000 ]  - [   0.0000112300000000, -0.0002650500000000, -0.0023517200000000 ]  - [  -0.0000130800000000, -0.0001446300000000, -0.0021676000000000 ]- atom:    1  displacement:    [   0.0049999999924757, -0.0086602540421885,  0.0000000000000000 ]  forces:  - [  -0.0115157900000000,  0.0939449400000000,  0.0541434700000000 ]  - [   0.0008001900000000,  0.0003507300000000,  0.0003449600000000 ]  - [   0.0005626600000000, -0.0012032900000000, -0.0000916700000000 ]  - [  -0.0004637500000000, -0.0006095300000000,  0.0000135000000000 ]  - [  -0.0001471500000000,  0.0005178700000000,  0.0000341800000000 ]  - [   0.0001047100000000,  0.0000901800000000,  0.0000949600000000 ]  - [   0.0001195900000000, -0.0002772600000000, -0.0000421900000000 ]  - [  -0.0001037800000000, -0.0001388400000000,  0.0000199200000000 ]  - [  -0.0001493700000000,  0.0005177100000000, -0.0000445000000000 ]  - [   0.0001036600000000,  0.0000906100000000,  0.0000822900000000 ]  - [   0.0001274000000000, -0.0002743300000000,  0.0000558100000000 ]  - [  -0.0001138300000000, -0.0001448200000000,  0.0000526100000000 ]  - [   0.0019240400000000, -0.0023884500000000,  0.0008721800000000 ]  - [  -0.0003230400000000,  0.0000212200000000,  0.0000335100000000 ]  - [   0.0065357300000000, -0.0097306600000000,  0.0008216400000000 ]  - [   0.0001421400000000,  0.0002886000000000,  0.0002709400000000 ]  - [   0.0003754600000000, -0.0001970200000000,  0.0004795700000000 ]  - [  -0.0000559500000000,  0.0000168300000000,  0.0000850100000000 ]  - [  -0.0001294700000000,  0.0000083300000000, -0.0004283000000000 ]  - [  -0.0000083900000000,  0.0000011400000000,  0.0000337600000000 ]  - [   0.0003217200000000, -0.0002282700000000, -0.0002608800000000 ]  - [  -0.0000895600000000, -0.0000449000000000,  0.0000506800000000 ]  - [  -0.0000052400000000,  0.0000820600000000,  0.0002886700000000 ]  - [   0.0000161700000000,  0.0000604100000000,  0.0000830800000000 ]  - [  -0.0017741400000000, -0.0011983200000000,  0.0006712800000000 ]  - [   0.0006288100000000, -0.0005375400000000,  0.0001250300000000 ]  - [   0.0006272500000000, -0.0000021200000000,  0.0000739400000000 ]  - [  -0.0061784300000000, -0.0040478200000000,  0.0010627500000000 ]  - [  -0.0004406200000000, -0.0001293800000000,  0.0004523600000000 ]  - [   0.0000895300000000, -0.0000828600000000,  0.0001347200000000 ]  - [   0.0001827400000000, -0.0000138800000000, -0.0000773800000000 ]  - [  -0.0001079400000000,  0.0000558400000000, -0.0001775900000000 ]  - [  -0.0004407100000000, -0.0001925000000000, -0.0001916100000000 ]  - [   0.0001840500000000, -0.0001071600000000, -0.0000354900000000 ]  - [   0.0000904300000000,  0.0000012900000000,  0.0001752300000000 ]  - [  -0.0001071600000000,  0.0002014200000000,  0.0001077800000000 ]  - [  -0.0004912500000000,  0.0000375500000000, -0.0001190100000000 ]  - [   0.0004992400000000, -0.0005335500000000, -0.0006548700000000 ]  - [   0.0001222200000000, -0.0000645000000000, -0.0000969100000000 ]  - [  -0.0002287300000000,  0.0002323300000000,  0.0007099400000000 ]  - [  -0.0004594700000000,  0.0003213100000000,  0.0000731100000000 ]  - [   0.0006120300000000, -0.0002958900000000,  0.0003979800000000 ]  - [   0.0001621400000000, -0.0001492200000000, -0.0000868200000000 ]  - [  -0.0005657200000000, -0.0020295600000000, -0.0019219400000000 ]  - [  -0.0000844900000000,  0.0000504200000000, -0.0001462900000000 ]  - [   0.0000647900000000, -0.0000348000000000, -0.0001292000000000 ]  - [   0.0000259500000000, -0.0001511800000000, -0.0001894200000000 ]  - [  -0.0000538600000000, -0.0001097800000000, -0.0002739300000000 ]  - [   0.0002807800000000,  0.0000509700000000,  0.0000876400000000 ]  - [  -0.0004792800000000,  0.0012593700000000, -0.0006929900000000 ]  - [  -0.0004892900000000, -0.0003900300000000, -0.0002751400000000 ]  - [   0.0003147400000000, -0.0004016200000000,  0.0000743600000000 ]  - [   0.0005250000000000,  0.0000934600000000, -0.0000334800000000 ]  - [  -0.0031931400000000,  0.0042580300000000, -0.0008733800000000 ]  - [  -0.0003785200000000, -0.0004255500000000,  0.0000162200000000 ]  - [   0.0003848700000000, -0.0005823500000000,  0.0000205700000000 ]  - [   0.0000137500000000,  0.0000370800000000, -0.0002042500000000 ]  - [  -0.0001369800000000,  0.0001530000000000, -0.0002598600000000 ]  - [  -0.0001086000000000, -0.0000318900000000, -0.0001336800000000 ]  - [   0.0000295800000000, -0.0000652700000000, -0.0001513700000000 ]  - [  -0.0002961900000000,  0.0007274200000000,  0.0008661600000000 ]  - [   0.0004204600000000,  0.0003317400000000, -0.0004820200000000 ]  - [   0.0004208900000000, -0.0005534100000000, -0.0002867500000000 ]  - [  -0.0002494600000000, -0.0002081800000000,  0.0000741700000000 ]  - [   0.0044247600000000,  0.0010946100000000, -0.0081037200000000 ]  - [   0.0002511500000000,  0.0003000400000000,  0.0001009200000000 ]  - [   0.0002509100000000, -0.0007419700000000,  0.0002160900000000 ]  - [  -0.0002588600000000, -0.0002821900000000, -0.0000967500000000 ]  - [   0.0000300500000000,  0.0001510600000000, -0.0002772900000000 ]  - [   0.0001052000000000,  0.0000752600000000, -0.0001926400000000 ]  - [   0.0001052300000000, -0.0000638100000000, -0.0001278400000000 ]  - [  -0.0000197300000000, -0.0000133200000000, -0.0001560700000000 ]  - [   0.0010984000000000,  0.0005428500000000,  0.0002502200000000 ]  - [  -0.0010847400000000,  0.0012384700000000,  0.0006094400000000 ]  - [  -0.0006131000000000, -0.0002687100000000,  0.0000391100000000 ]  - [   0.0011670900000000, -0.0017483800000000, -0.0008561700000000 ]  - [   0.0021547300000000,  0.0010384400000000, -0.0006816900000000 ]  - [  -0.0025789700000000,  0.0029663600000000, -0.0012283300000000 ]  - [  -0.0013580100000000, -0.0005487800000000, -0.0004334000000000 ]  - [   0.0081823200000000, -0.0802856300000000, -0.0444556300000000 ]  - [   0.0004570300000000,  0.0001473600000000,  0.0000595400000000 ]  - [  -0.0004461100000000,  0.0004331800000000, -0.0000038900000000 ]  - [  -0.0002504400000000, -0.0000236400000000,  0.0003330100000000 ]  - [   0.0003626100000000, -0.0004516900000000,  0.0009812100000000 ]  - [   0.0005576400000000, -0.0001948900000000,  0.0030479300000000 ]  - [  -0.0003415100000000,  0.0000900700000000,  0.0022028600000000 ]  - [  -0.0007558800000000,  0.0005425100000000,  0.0012664800000000 ]  - [   0.0005222100000000,  0.0000030000000000,  0.0017049700000000 ]  - [   0.0007392000000000, -0.0004291700000000, -0.0027159100000000 ]  - [  -0.0002571700000000, -0.0000092000000000, -0.0010569900000000 ]  - [  -0.0010505200000000,  0.0009540800000000, -0.0001750000000000 ]  - [   0.0007332400000000,  0.0002951400000000, -0.0005508300000000 ]  - [   0.0000502100000000, -0.0001119500000000,  0.0007256300000000 ]  - [  -0.0000507700000000, -0.0000187000000000,  0.0006618300000000 ]  - [  -0.0000780600000000,  0.0000945300000000,  0.0006753700000000 ]  - [   0.0000704900000000,  0.0000310000000000,  0.0006708100000000 ]  - [   0.0012397700000000, -0.0018319800000000, -0.0009750300000000 ]  - [  -0.0007158500000000, -0.0015147300000000, -0.0006743200000000 ]  - [   0.0000107000000000,  0.0008335700000000, -0.0006271400000000 ]  - [   0.0001580800000000,  0.0016061100000000, -0.0009391300000000 ]  - [  -0.0002692600000000, -0.0005267000000000,  0.0014500000000000 ]  - [   0.0000383800000000, -0.0003717100000000,  0.0009065900000000 ]  - [  -0.0000213500000000,  0.0003638300000000,  0.0008644700000000 ]  - [   0.0000261200000000,  0.0003884700000000,  0.0012464700000000 ]  - [   0.0000829900000000, -0.0002105600000000, -0.0021243100000000 ]  - [  -0.0001125500000000, -0.0001780800000000, -0.0019219800000000 ]  - [  -0.0000113800000000,  0.0002650200000000, -0.0020384900000000 ]  - [   0.0000122800000000,  0.0001447800000000, -0.0022234700000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000, -0.0647989400000000, -0.0664355200000000 ]  - [   0.0000000000000000, -0.0002443600000000, -0.0003684200000000 ]  - [  -0.0001046100000000,  0.0002007900000000, -0.0002453900000000 ]  - [   0.0001046100000000,  0.0002007900000000, -0.0002453900000000 ]  - [   0.0000000000000000,  0.0002301200000000,  0.0011216900000000 ]  - 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