# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b59173f-e5a9-432a-8408-9015f2fdd275/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 Be2BHO4 / Pbca (61) / materials id 23883](https://mdr.nims.go.jp/datasets/26ab4d09-7ecf-4b1b-928c-26b2fe23ccbc) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.429623120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.794503400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.056717660000000 ] # c points: - symbol: H # 1 coordinates: [ 0.467524620000000, 0.813694970000000, 0.772796280000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.467524620000000, 0.686305030000000, 0.272796280000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.032475380000000, 0.313694970000000, 0.772796280000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.532475380000000, 0.186305030000000, 0.227203720000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.032475380000000, 0.186305030000000, 0.272796280000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.532475380000000, 0.313694970000000, 0.727203720000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.967524620000000, 0.686305030000000, 0.227203720000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.967524620000000, 0.813694970000000, 0.727203720000000 ] mass: 1.007940 - symbol: Be # 9 coordinates: [ 0.778187730000000, 0.735137360000000, 0.568952240000000 ] mass: 9.012182 - symbol: Be # 10 coordinates: [ 0.278187730000000, 0.764862640000000, 0.431047760000000 ] mass: 9.012182 - symbol: Be # 11 coordinates: [ 0.221812270000000, 0.235137360000000, 0.931047760000000 ] mass: 9.012182 - symbol: Be # 12 coordinates: [ 0.260681550000000, 0.498998300000000, 0.810971150000000 ] mass: 9.012182 - symbol: Be # 13 coordinates: [ 0.221812270000000, 0.264862640000000, 0.431047760000000 ] mass: 9.012182 - symbol: Be # 14 coordinates: [ 0.721812270000000, 0.235137360000000, 0.568952240000000 ] mass: 9.012182 - symbol: Be # 15 coordinates: [ 0.778187730000000, 0.764862640000000, 0.068952240000000 ] mass: 9.012182 - symbol: Be # 16 coordinates: [ 0.278187730000000, 0.735137360000000, 0.931047760000000 ] mass: 9.012182 - symbol: Be # 17 coordinates: [ 0.760681550000000, 0.001001700000000, 0.189028850000000 ] mass: 9.012182 - symbol: Be # 18 coordinates: [ 0.739318450000000, 0.998998300000000, 0.689028850000000 ] mass: 9.012182 - symbol: Be # 19 coordinates: [ 0.239318450000000, 0.501001700000000, 0.310971150000000 ] mass: 9.012182 - symbol: Be # 20 coordinates: [ 0.739318450000000, 0.501001700000000, 0.189028850000000 ] mass: 9.012182 - symbol: Be # 21 coordinates: [ 0.239318450000000, 0.998998300000000, 0.810971150000000 ] mass: 9.012182 - symbol: Be # 22 coordinates: [ 0.260681550000000, 0.001001700000000, 0.310971150000000 ] mass: 9.012182 - symbol: Be # 23 coordinates: [ 0.721812270000000, 0.264862640000000, 0.068952240000000 ] mass: 9.012182 - symbol: Be # 24 coordinates: [ 0.760681550000000, 0.498998300000000, 0.689028850000000 ] mass: 9.012182 - symbol: B # 25 coordinates: [ 0.774198060000000, 0.604419350000000, 0.893966800000000 ] mass: 10.811000 - symbol: B # 26 coordinates: [ 0.274198060000000, 0.604419350000000, 0.606033200000000 ] mass: 10.811000 - symbol: B # 27 coordinates: [ 0.774198060000000, 0.895580650000000, 0.393966800000000 ] mass: 10.811000 - symbol: B # 28 coordinates: [ 0.725801940000000, 0.104419350000000, 0.893966800000000 ] mass: 10.811000 - symbol: B # 29 coordinates: [ 0.225801940000000, 0.395580650000000, 0.106033200000000 ] mass: 10.811000 - symbol: B # 30 coordinates: [ 0.725801940000000, 0.395580650000000, 0.393966800000000 ] mass: 10.811000 - symbol: B # 31 coordinates: [ 0.225801940000000, 0.104419350000000, 0.606033200000000 ] mass: 10.811000 - symbol: B # 32 coordinates: [ 0.274198060000000, 0.895580650000000, 0.106033200000000 ] mass: 10.811000 - symbol: O # 33 coordinates: [ 0.118743450000000, 0.534460350000000, 0.686924510000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.084308410000000, 0.902111590000000, 0.398145200000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.415691590000000, 0.097888410000000, 0.898145200000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.915691590000000, 0.402111590000000, 0.101854800000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.415691590000000, 0.402111590000000, 0.398145200000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.915691590000000, 0.097888410000000, 0.601854800000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.584308410000000, 0.902111590000000, 0.101854800000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.084308410000000, 0.597888410000000, 0.898145200000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.118454650000000, 0.687348540000000, 0.533865980000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.618454650000000, 0.812651460000000, 0.466134020000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.881545350000000, 0.187348540000000, 0.966134020000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.381545350000000, 0.312651460000000, 0.033865980000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.584308410000000, 0.597888410000000, 0.601854800000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.381545350000000, 0.187348540000000, 0.533865980000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.118454650000000, 0.812651460000000, 0.033865980000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.618454650000000, 0.687348540000000, 0.966134020000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.881545350000000, 0.312651460000000, 0.466134020000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.292906790000000, 0.665024410000000, 0.322087070000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.207093210000000, 0.334975590000000, 0.822087070000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.707093210000000, 0.165024410000000, 0.177912930000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.207093210000000, 0.165024410000000, 0.322087070000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.707093210000000, 0.334975590000000, 0.677912930000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.792906790000000, 0.665024410000000, 0.177912930000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.292906790000000, 0.834975590000000, 0.822087070000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.618743450000000, 0.534460350000000, 0.813075490000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.118743450000000, 0.965539650000000, 0.186924510000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.381256550000000, 0.034460350000000, 0.686924510000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.881256550000000, 0.465539650000000, 0.313075490000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.381256550000000, 0.465539650000000, 0.186924510000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.881256550000000, 0.034460350000000, 0.813075490000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.618743450000000, 0.965539650000000, 0.313075490000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.792906790000000, 0.834975590000000, 0.677912930000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.225752840119726, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102098080848081, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082941313564773 ] # c*unit_cell: lattice: - [ 4.429623120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.794503400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.056717660000000 ] # c points: - symbol: H # 1 coordinates: [ 0.467524620000000, 0.813694970000000, 0.772796280000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.467524620000000, 0.686305030000000, 0.272796280000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.032475380000000, 0.313694970000000, 0.772796280000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.532475380000000, 0.186305030000000, 0.227203720000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.032475380000000, 0.186305030000000, 0.272796280000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.532475380000000, 0.313694970000000, 0.727203720000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.967524620000000, 0.686305030000000, 0.227203720000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.967524620000000, 0.813694970000000, 0.727203720000000 ] mass: 1.007940 reduced_to: 8 - symbol: Be # 9 coordinates: [ 0.778187730000000, 0.735137360000000, 0.568952240000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.278187730000000, 0.764862640000000, 0.431047760000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 11 coordinates: [ 0.221812270000000, 0.235137360000000, 0.931047760000000 ] mass: 9.012182 reduced_to: 11 - symbol: Be # 12 coordinates: [ 0.260681550000000, 0.498998300000000, 0.810971150000000 ] mass: 9.012182 reduced_to: 12 - symbol: Be # 13 coordinates: [ 0.221812270000000, 0.264862640000000, 0.431047760000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.721812270000000, 0.235137360000000, 0.568952240000000 ] mass: 9.012182 reduced_to: 14 - symbol: Be # 15 coordinates: [ 0.778187730000000, 0.764862640000000, 0.068952240000000 ] mass: 9.012182 reduced_to: 15 - symbol: Be # 16 coordinates: [ 0.278187730000000, 0.735137360000000, 0.931047760000000 ] mass: 9.012182 reduced_to: 16 - symbol: Be # 17 coordinates: [ 0.760681550000000, 0.001001700000000, 0.189028850000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.739318450000000, 0.998998300000000, 0.689028850000000 ] mass: 9.012182 reduced_to: 18 - symbol: Be # 19 coordinates: [ 0.239318450000000, 0.501001700000000, 0.310971150000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.739318450000000, 0.501001700000000, 0.189028850000000 ] mass: 9.012182 reduced_to: 20 - symbol: Be # 21 coordinates: [ 0.239318450000000, 0.998998300000000, 0.810971150000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 22 coordinates: [ 0.260681550000000, 0.001001700000000, 0.310971150000000 ] mass: 9.012182 reduced_to: 22 - symbol: Be # 23 coordinates: [ 0.721812270000000, 0.264862640000000, 0.068952240000000 ] mass: 9.012182 reduced_to: 23 - symbol: Be # 24 coordinates: [ 0.760681550000000, 0.498998300000000, 0.689028850000000 ] mass: 9.012182 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.774198060000000, 0.604419350000000, 0.893966800000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.274198060000000, 0.604419350000000, 0.606033200000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.774198060000000, 0.895580650000000, 0.393966800000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.725801940000000, 0.104419350000000, 0.893966800000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.225801940000000, 0.395580650000000, 0.106033200000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.725801940000000, 0.395580650000000, 0.393966800000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 31 coordinates: [ 0.225801940000000, 0.104419350000000, 0.606033200000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.274198060000000, 0.895580650000000, 0.106033200000000 ] mass: 10.811000 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.118743450000000, 0.534460350000000, 0.686924510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.084308410000000, 0.902111590000000, 0.398145200000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.415691590000000, 0.097888410000000, 0.898145200000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.915691590000000, 0.402111590000000, 0.101854800000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.415691590000000, 0.402111590000000, 0.398145200000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.915691590000000, 0.097888410000000, 0.601854800000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.584308410000000, 0.902111590000000, 0.101854800000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.084308410000000, 0.597888410000000, 0.898145200000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.118454650000000, 0.687348540000000, 0.533865980000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.618454650000000, 0.812651460000000, 0.466134020000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.881545350000000, 0.187348540000000, 0.966134020000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.381545350000000, 0.312651460000000, 0.033865980000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.584308410000000, 0.597888410000000, 0.601854800000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.381545350000000, 0.187348540000000, 0.533865980000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.118454650000000, 0.812651460000000, 0.033865980000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.618454650000000, 0.687348540000000, 0.966134020000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.881545350000000, 0.312651460000000, 0.466134020000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.292906790000000, 0.665024410000000, 0.322087070000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.207093210000000, 0.334975590000000, 0.822087070000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.707093210000000, 0.165024410000000, 0.177912930000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.207093210000000, 0.165024410000000, 0.322087070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.707093210000000, 0.334975590000000, 0.677912930000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.792906790000000, 0.665024410000000, 0.177912930000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.292906790000000, 0.834975590000000, 0.822087070000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.618743450000000, 0.534460350000000, 0.813075490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.118743450000000, 0.965539650000000, 0.186924510000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.381256550000000, 0.034460350000000, 0.686924510000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.881256550000000, 0.465539650000000, 0.313075490000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.381256550000000, 0.465539650000000, 0.186924510000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.881256550000000, 0.034460350000000, 0.813075490000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.618743450000000, 0.965539650000000, 0.313075490000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.792906790000000, 0.834975590000000, 0.677912930000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 8.859246239999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.794503400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.056717660000000 ] # c points: - symbol: H # 1 coordinates: [ 0.233762310000000, 0.813694970000000, 0.772796280000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.733762310000000, 0.813694970000000, 0.772796280000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.233762310000000, 0.686305030000000, 0.272796280000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.733762310000000, 0.686305030000000, 0.272796280000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 5 coordinates: [ 0.016237690000000, 0.313694970000000, 0.772796280000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.516237690000000, 0.313694970000000, 0.772796280000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.266237690000000, 0.186305030000000, 0.227203720000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.766237690000000, 0.186305030000000, 0.227203720000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.016237690000000, 0.186305030000000, 0.272796280000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.516237690000000, 0.186305030000000, 0.272796280000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.266237690000000, 0.313694970000000, 0.727203720000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.766237690000000, 0.313694970000000, 0.727203720000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 13 coordinates: [ 0.483762310000000, 0.686305030000000, 0.227203720000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.983762310000000, 0.686305030000000, 0.227203720000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.483762310000000, 0.813694970000000, 0.727203720000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.983762310000000, 0.813694970000000, 0.727203720000000 ] mass: 1.007940 reduced_to: 15 - symbol: Be # 17 coordinates: [ 0.389093865000000, 0.735137360000000, 0.568952240000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.889093865000000, 0.735137360000000, 0.568952240000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 19 coordinates: [ 0.139093865000000, 0.764862640000000, 0.431047760000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.639093865000000, 0.764862640000000, 0.431047760000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 21 coordinates: [ 0.110906135000000, 0.235137360000000, 0.931047760000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 22 coordinates: [ 0.610906135000000, 0.235137360000000, 0.931047760000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 23 coordinates: [ 0.130340775000000, 0.498998300000000, 0.810971150000000 ] mass: 9.012182 reduced_to: 23 - symbol: Be # 24 coordinates: [ 0.630340775000000, 0.498998300000000, 0.810971150000000 ] mass: 9.012182 reduced_to: 23 - symbol: Be # 25 coordinates: [ 0.110906135000000, 0.264862640000000, 0.431047760000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 26 coordinates: [ 0.610906135000000, 0.264862640000000, 0.431047760000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 27 coordinates: [ 0.360906135000000, 0.235137360000000, 0.568952240000000 ] mass: 9.012182 reduced_to: 27 - symbol: Be # 28 coordinates: [ 0.860906135000000, 0.235137360000000, 0.568952240000000 ] mass: 9.012182 reduced_to: 27 - symbol: Be # 29 coordinates: [ 0.389093865000000, 0.764862640000000, 0.068952240000000 ] mass: 9.012182 reduced_to: 29 - symbol: Be # 30 coordinates: [ 0.889093865000000, 0.764862640000000, 0.068952240000000 ] mass: 9.012182 reduced_to: 29 - symbol: Be # 31 coordinates: [ 0.139093865000000, 0.735137360000000, 0.931047760000000 ] mass: 9.012182 reduced_to: 31 - symbol: Be # 32 coordinates: [ 0.639093865000000, 0.735137360000000, 0.931047760000000 ] mass: 9.012182 reduced_to: 31 - symbol: Be # 33 coordinates: [ 0.380340775000000, 0.001001700000000, 0.189028850000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 34 coordinates: [ 0.880340775000000, 0.001001700000000, 0.189028850000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 35 coordinates: [ 0.369659225000000, 0.998998300000000, 0.689028850000000 ] mass: 9.012182 reduced_to: 35 - symbol: Be # 36 coordinates: [ 0.869659225000000, 0.998998300000000, 0.689028850000000 ] mass: 9.012182 reduced_to: 35 - symbol: Be # 37 coordinates: [ 0.119659225000000, 0.501001700000000, 0.310971150000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 38 coordinates: [ 0.619659225000000, 0.501001700000000, 0.310971150000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 39 coordinates: [ 0.369659225000000, 0.501001700000000, 0.189028850000000 ] mass: 9.012182 reduced_to: 39 - symbol: Be # 40 coordinates: [ 0.869659225000000, 0.501001700000000, 0.189028850000000 ] mass: 9.012182 reduced_to: 39 - symbol: Be # 41 coordinates: [ 0.119659225000000, 0.998998300000000, 0.810971150000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 42 coordinates: [ 0.619659225000000, 0.998998300000000, 0.810971150000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 43 coordinates: [ 0.130340775000000, 0.001001700000000, 0.310971150000000 ] mass: 9.012182 reduced_to: 43 - symbol: Be # 44 coordinates: [ 0.630340775000000, 0.001001700000000, 0.310971150000000 ] mass: 9.012182 reduced_to: 43 - symbol: Be # 45 coordinates: [ 0.360906135000000, 0.264862640000000, 0.068952240000000 ] mass: 9.012182 reduced_to: 45 - symbol: Be # 46 coordinates: [ 0.860906135000000, 0.264862640000000, 0.068952240000000 ] mass: 9.012182 reduced_to: 45 - symbol: Be # 47 coordinates: [ 0.380340775000000, 0.498998300000000, 0.689028850000000 ] mass: 9.012182 reduced_to: 47 - symbol: Be # 48 coordinates: [ 0.880340775000000, 0.498998300000000, 0.689028850000000 ] mass: 9.012182 reduced_to: 47 - symbol: B # 49 coordinates: [ 0.387099030000000, 0.604419350000000, 0.893966800000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 50 coordinates: [ 0.887099030000000, 0.604419350000000, 0.893966800000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 51 coordinates: [ 0.137099030000000, 0.604419350000000, 0.606033200000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 52 coordinates: [ 0.637099030000000, 0.604419350000000, 0.606033200000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 53 coordinates: [ 0.387099030000000, 0.895580650000000, 0.393966800000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 54 coordinates: [ 0.887099030000000, 0.895580650000000, 0.393966800000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 55 coordinates: [ 0.362900970000000, 0.104419350000000, 0.893966800000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 56 coordinates: [ 0.862900970000000, 0.104419350000000, 0.893966800000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 57 coordinates: [ 0.112900970000000, 0.395580650000000, 0.106033200000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 58 coordinates: [ 0.612900970000000, 0.395580650000000, 0.106033200000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 59 coordinates: [ 0.362900970000000, 0.395580650000000, 0.393966800000000 ] mass: 10.811000 reduced_to: 59 - symbol: B # 60 coordinates: [ 0.862900970000000, 0.395580650000000, 0.393966800000000 ] mass: 10.811000 reduced_to: 59 - symbol: B # 61 coordinates: [ 0.112900970000000, 0.104419350000000, 0.606033200000000 ] mass: 10.811000 reduced_to: 61 - symbol: B # 62 coordinates: [ 0.612900970000000, 0.104419350000000, 0.606033200000000 ] mass: 10.811000 reduced_to: 61 - symbol: B # 63 coordinates: [ 0.137099030000000, 0.895580650000000, 0.106033200000000 ] mass: 10.811000 reduced_to: 63 - symbol: B # 64 coordinates: [ 0.637099030000000, 0.895580650000000, 0.106033200000000 ] mass: 10.811000 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.059371725000000, 0.534460350000000, 0.686924510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.559371725000000, 0.534460350000000, 0.686924510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.042154205000000, 0.902111590000000, 0.398145200000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.542154205000000, 0.902111590000000, 0.398145200000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.207845795000000, 0.097888410000000, 0.898145200000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.707845795000000, 0.097888410000000, 0.898145200000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.457845795000000, 0.402111590000000, 0.101854800000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.957845795000000, 0.402111590000000, 0.101854800000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.207845795000000, 0.402111590000000, 0.398145200000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.707845795000000, 0.402111590000000, 0.398145200000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.457845795000000, 0.097888410000000, 0.601854800000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.957845795000000, 0.097888410000000, 0.601854800000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.292154205000000, 0.902111590000000, 0.101854800000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.792154205000000, 0.902111590000000, 0.101854800000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.042154205000000, 0.597888410000000, 0.898145200000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.542154205000000, 0.597888410000000, 0.898145200000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.059227325000000, 0.687348540000000, 0.533865980000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.559227325000000, 0.687348540000000, 0.533865980000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.309227325000000, 0.812651460000000, 0.466134020000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.809227325000000, 0.812651460000000, 0.466134020000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.440772675000000, 0.187348540000000, 0.966134020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.940772675000000, 0.187348540000000, 0.966134020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.190772675000000, 0.312651460000000, 0.033865980000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.690772675000000, 0.312651460000000, 0.033865980000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.292154205000000, 0.597888410000000, 0.601854800000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.792154205000000, 0.597888410000000, 0.601854800000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.190772675000000, 0.187348540000000, 0.533865980000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.690772675000000, 0.187348540000000, 0.533865980000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.059227325000000, 0.812651460000000, 0.033865980000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.559227325000000, 0.812651460000000, 0.033865980000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.309227325000000, 0.687348540000000, 0.966134020000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.809227325000000, 0.687348540000000, 0.966134020000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.440772675000000, 0.312651460000000, 0.466134020000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.940772675000000, 0.312651460000000, 0.466134020000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.146453395000000, 0.665024410000000, 0.322087070000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.646453395000000, 0.665024410000000, 0.322087070000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 101 coordinates: [ 0.103546605000000, 0.334975590000000, 0.822087070000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.603546605000000, 0.334975590000000, 0.822087070000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.353546605000000, 0.165024410000000, 0.177912930000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.853546605000000, 0.165024410000000, 0.177912930000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.103546605000000, 0.165024410000000, 0.322087070000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.603546605000000, 0.165024410000000, 0.322087070000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.353546605000000, 0.334975590000000, 0.677912930000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.853546605000000, 0.334975590000000, 0.677912930000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 109 coordinates: [ 0.396453395000000, 0.665024410000000, 0.177912930000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.896453395000000, 0.665024410000000, 0.177912930000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.146453395000000, 0.834975590000000, 0.822087070000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.646453395000000, 0.834975590000000, 0.822087070000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 113 coordinates: [ 0.309371725000000, 0.534460350000000, 0.813075490000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.809371725000000, 0.534460350000000, 0.813075490000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.059371725000000, 0.965539650000000, 0.186924510000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.559371725000000, 0.965539650000000, 0.186924510000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 117 coordinates: [ 0.190628275000000, 0.034460350000000, 0.686924510000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.690628275000000, 0.034460350000000, 0.686924510000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.440628275000000, 0.465539650000000, 0.313075490000000 ] mass: 15.999400 reduced_to: 119 - symbol: O # 120 coordinates: [ 0.940628275000000, 0.465539650000000, 0.313075490000000 ] mass: 15.999400 reduced_to: 119 - symbol: O # 121 coordinates: [ 0.190628275000000, 0.465539650000000, 0.186924510000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.690628275000000, 0.465539650000000, 0.186924510000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.440628275000000, 0.034460350000000, 0.813075490000000 ] mass: 15.999400 reduced_to: 123 - symbol: O # 124 coordinates: [ 0.940628275000000, 0.034460350000000, 0.813075490000000 ] mass: 15.999400 reduced_to: 123 - symbol: O # 125 coordinates: [ 0.309371725000000, 0.965539650000000, 0.313075490000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 126 coordinates: [ 0.809371725000000, 0.965539650000000, 0.313075490000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 127 coordinates: [ 0.396453395000000, 0.834975590000000, 0.677912930000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.896453395000000, 0.834975590000000, 0.677912930000000 ] mass: 15.999400 reduced_to: 127displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2271905400000000, 0.0636373100000000, 0.1521780700000000 ] - [ 0.0013544900000000, -0.0000669200000000, -0.0010230200000000 ] - [ -0.0001820100000000, -0.0000525300000000, -0.0004554600000000 ] - [ 0.0001214300000000, -0.0000204800000000, -0.0003980900000000 ] - [ 0.0002535300000000, 0.0000586300000000, -0.0001813700000000 ] - [ 0.0000719100000000, 0.0000971100000000, -0.0001800100000000 ] - [ 0.0000529400000000, -0.0000175500000000, 0.0002024700000000 ] - [ 0.0002175000000000, -0.0000276100000000, 0.0001688800000000 ] - [ 0.0001127800000000, -0.0000685900000000, -0.0003396000000000 ] - [ 0.0000350200000000, -0.0000195400000000, -0.0003556900000000 ] - [ -0.0002049300000000, -0.0000245900000000, 0.0004331800000000 ] - [ 0.0002892800000000, 0.0000547900000000, 0.0002734400000000 ] - [ -0.0001758600000000, -0.0000618100000000, 0.0001363500000000 ] - [ -0.0001751200000000, 0.0000295100000000, 0.0000524500000000 ] - [ 0.0066529200000000, -0.0000936700000000, 0.0019353500000000 ] - [ 0.0065523500000000, -0.0005493000000000, 0.0014253600000000 ] - [ -0.0023131700000000, -0.0068809700000000, -0.0074741100000000 ] - [ 0.0009690800000000, 0.0006562300000000, 0.0011166600000000 ] - [ -0.0013130100000000, -0.0002098900000000, 0.0003292800000000 ] - [ 0.0009452600000000, 0.0004260000000000, -0.0008676300000000 ] - [ 0.0002126000000000, -0.0006451900000000, 0.0000011500000000 ] - [ 0.0002773600000000, -0.0001789800000000, 0.0004839100000000 ] - [ -0.0006171200000000, 0.0021327500000000, 0.0003622000000000 ] - [ 0.0012794800000000, 0.0001019400000000, 0.0007820100000000 ] - [ 0.0000441000000000, 0.0001111400000000, 0.0002617300000000 ] - [ 0.0001258800000000, 0.0003873400000000, -0.0001188700000000 ] - [ -0.0009544500000000, 0.0002896200000000, -0.0003407100000000 ] - [ 0.0006698300000000, -0.0002684200000000, 0.0000265600000000 ] - [ -0.0006982900000000, 0.0003863900000000, -0.0002605600000000 ] - [ 0.0011146500000000, 0.0004680600000000, -0.0007275900000000 ] - [ -0.0004195700000000, 0.0047213300000000, -0.0064335400000000 ] - [ 0.0007549800000000, -0.0010269600000000, 0.0015220500000000 ] - [ 0.0002104400000000, -0.0005153800000000, -0.0008710300000000 ] - [ 0.0008172600000000, -0.0004745700000000, -0.0005724500000000 ] - [ -0.0037911400000000, 0.0118964400000000, -0.0006610200000000 ] - [ 0.0013243100000000, -0.0010385900000000, 0.0001244800000000 ] - [ -0.0004909000000000, -0.0003457100000000, 0.0001092500000000 ] - [ -0.0003557500000000, -0.0004910500000000, -0.0000210100000000 ] - [ -0.0006092500000000, -0.0003237600000000, -0.0004652000000000 ] - [ -0.0002733300000000, -0.0002353500000000, -0.0005039800000000 ] - [ 0.0020510500000000, -0.0102178800000000, -0.0005939900000000 ] - [ 0.0011788600000000, 0.0017446500000000, 0.0012788900000000 ] - [ -0.0000252100000000, -0.0003216200000000, -0.0001943300000000 ] - [ 0.0007722500000000, -0.0001330800000000, -0.0002137400000000 ] - [ -0.0002525000000000, 0.0002749400000000, -0.0002107000000000 ] - [ 0.0003285700000000, 0.0002177000000000, -0.0003722900000000 ] - [ -0.0001874400000000, -0.0006912400000000, 0.0000552100000000 ] - [ 0.0013755100000000, 0.0005478500000000, 0.0002139600000000 ] - [ -0.0014801700000000, -0.0008954300000000, 0.0026985100000000 ] - [ 0.0025040900000000, 0.0002712000000000, 0.0007719100000000 ] - [ -0.0030987400000000, 0.0014782700000000, 0.0016696300000000 ] - [ 0.0022387300000000, -0.0013575000000000, 0.0001191500000000 ] - [ -0.0001127400000000, 0.0009201900000000, -0.0008966000000000 ] - [ 0.0000616000000000, -0.0000194700000000, 0.0006403300000000 ] - [ -0.0034305200000000, 0.0012500400000000, 0.0026440600000000 ] - [ 0.0016240800000000, -0.0004890900000000, 0.0001099000000000 ] - [ 0.0000124800000000, -0.0000674400000000, -0.0009980700000000 ] - [ 0.0002085500000000, -0.0001098300000000, -0.0007378800000000 ] - [ -0.0001905500000000, -0.0000319400000000, 0.0004377500000000 ] - [ 0.0005198000000000, -0.0000543800000000, 0.0006239200000000 ] - [ 0.0007840400000000, -0.0007207200000000, 0.0004625500000000 ] - [ 0.0018429900000000, 0.0009041700000000, -0.0010433500000000 ] - [ -0.0012761800000000, -0.0014381700000000, -0.0026017100000000 ] - [ 0.0004112800000000, 0.0000165300000000, -0.0006381600000000 ] - [ 0.0005685500000000, -0.0007648900000000, -0.0016063400000000 ] - [ -0.0002231700000000, 0.0010105700000000, -0.0007707900000000 ] - [ 0.0000986300000000, -0.0000803500000000, 0.0005101100000000 ] - [ -0.0003967900000000, -0.0002974000000000, 0.0011719000000000 ] - [ 0.0024161800000000, 0.0023265200000000, 0.0006763200000000 ] - [ -0.0010875500000000, -0.0002441400000000, 0.0002445800000000 ] - [ 0.0000996300000000, -0.0000073900000000, -0.0004396800000000 ] - [ 0.0000053400000000, -0.0000789000000000, -0.0002438000000000 ] - [ 0.0002919300000000, 0.0000137000000000, 0.0005325100000000 ] - [ -0.0002018400000000, -0.0000015500000000, 0.0005888300000000 ] - [ -0.0003116200000000, -0.0025472200000000, 0.0001507800000000 ] - [ -0.0003549100000000, 0.0005011200000000, -0.0007194000000000 ] - [ 0.0008633900000000, 0.0002146700000000, 0.0000547900000000 ] - [ -0.0006658300000000, 0.0001000200000000, -0.0002938100000000 ] - [ -0.0019407100000000, -0.0019489100000000, 0.0010985400000000 ] - [ 0.0002642700000000, 0.0004202900000000, -0.0001572000000000 ] - [ 0.0009989100000000, -0.0001401700000000, -0.0009682200000000 ] - [ -0.0017324800000000, 0.0025922200000000, 0.0012334800000000 ] - [ 0.0015811500000000, -0.0003251300000000, 0.0023935700000000 ] - [ -0.0002078200000000, -0.0004180600000000, -0.0000845000000000 ] - [ 0.0001519900000000, -0.0000765900000000, -0.0005177600000000 ] - [ -0.0007692900000000, 0.0004879100000000, 0.0003458500000000 ] - [ -0.0002828800000000, -0.0001752400000000, 0.0001033900000000 ] - [ -0.0005820500000000, -0.0002600000000000, -0.0001231300000000 ] - [ 0.0027777400000000, 0.0019639200000000, -0.0003241000000000 ] - [ -0.0017039400000000, -0.0000694200000000, -0.0008853400000000 ] - [ -0.0000088600000000, 0.0007582100000000, -0.0008640700000000 ] - [ -0.0011253000000000, -0.0001196800000000, 0.0002933900000000 ] - [ -0.0005630100000000, -0.0003815100000000, 0.0040752900000000 ] - [ 0.0003769700000000, -0.0002831800000000, -0.0005266300000000 ] - [ 0.0027837600000000, -0.0008147200000000, 0.0004700800000000 ] - [ -0.0008043400000000, 0.0006638500000000, 0.0001137100000000 ] - [ -0.0002098500000000, -0.0004891800000000, 0.0003941000000000 ] - [ -0.0006056900000000, -0.0002505300000000, 0.0000385200000000 ] - [ 0.0004892800000000, 0.0005494300000000, -0.0004332100000000 ] - [ -0.0001013400000000, 0.0004758300000000, -0.0001976100000000 ] - [ 0.0000080500000000, -0.0005243600000000, -0.0008300600000000 ] - [ -0.0003643100000000, -0.0003658100000000, -0.0009040300000000 ] - [ -0.0000166700000000, 0.0004051200000000, 0.0008616400000000 ] - [ -0.0003319200000000, 0.0004367600000000, 0.0008628100000000 ] - [ -0.0000948900000000, 0.0004550800000000, -0.0005624500000000 ] - [ -0.0002283000000000, 0.0003107000000000, -0.0004383100000000 ] - [ 0.0002650600000000, -0.0003807400000000, 0.0004557000000000 ] - [ -0.0005848800000000, -0.0005057500000000, 0.0005173200000000 ] - [ 0.0003349400000000, 0.0003322600000000, 0.0009336200000000 ] - [ -0.0001282200000000, 0.0001436800000000, 0.0011657500000000 ] - [ 0.2242026300000000, -0.0609703900000000, -0.1587950600000000 ] - [ -0.0027651300000000, -0.0004067300000000, -0.0022419500000000 ] - [ 0.0017424900000000, 0.0001673000000000, -0.0002513000000000 ] - [ -0.0008680800000000, -0.0001951700000000, -0.0002541100000000 ] - [ 0.0001489700000000, 0.0005056300000000, 0.0005721500000000 ] - [ 0.0001958500000000, -0.0001265000000000, -0.0000466500000000 ] - [ 0.0022384600000000, 0.0026180500000000, -0.0032027700000000 ] - [ -0.0019018500000000, -0.0001245700000000, -0.0005658400000000 ] - [ -0.0001904400000000, -0.0001401400000000, 0.0005966300000000 ] - [ -0.0003676000000000, -0.0002096000000000, 0.0005208200000000 ] - [ -0.0001393300000000, -0.0000855800000000, -0.0001045000000000 ] - [ -0.0003836800000000, -0.0001330100000000, -0.0002047500000000 ] - [ 0.0005722000000000, -0.0027523000000000, -0.0020686000000000 ] - [ -0.0019226300000000, 0.0010359800000000, 0.0003339500000000 ] - [ 0.0006897500000000, -0.0006429100000000, 0.0012508300000000 ] - [ 0.0000409100000000, -0.0001533800000000, 0.0005822400000000 ] - [ -0.0072522700000000, -0.0040042900000000, 0.0139919700000000 ] - [ -0.0033423100000000, 0.0001116600000000, -0.0004080300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2378428600000000, -0.0679994500000000, -0.1656618500000000 ] - [ -0.0015484000000000, 0.0001279700000000, 0.0004896500000000 ] - [ -0.0000267600000000, -0.0000107100000000, -0.0000843700000000 ] - [ -0.0003263800000000, -0.0000421800000000, -0.0001398100000000 ] - [ -0.0000406500000000, 0.0000021100000000, -0.0003469000000000 ] - [ 0.0001374800000000, -0.0000335800000000, -0.0003493700000000 ] - [ 0.0001569100000000, -0.0000449700000000, 0.0003280200000000 ] - [ -0.0000052300000000, -0.0000350300000000, 0.0003613400000000 ] - [ 0.0000962300000000, 0.0000050200000000, -0.0001969000000000 ] - [ 0.0001724100000000, -0.0000430600000000, -0.0001811400000000 ] - [ 0.0004098300000000, 0.0000873200000000, 0.0001065300000000 ] - [ -0.0000780000000000, 0.0000082800000000, 0.0002632300000000 ] - [ -0.0000375700000000, -0.0000017500000000, 0.0003925600000000 ] - [ -0.0000368000000000, -0.0000910600000000, 0.0004746700000000 ] - [ -0.0066898400000000, 0.0001599700000000, -0.0013809200000000 ] - [ -0.0067913900000000, 0.0006232400000000, -0.0008290400000000 ] - [ 0.0021304600000000, 0.0062515700000000, 0.0069437600000000 ] - [ -0.0010917000000000, -0.0011340900000000, -0.0015069100000000 ] - [ 0.0011683200000000, 0.0006870000000000, 0.0000499300000000 ] - [ -0.0010547500000000, 0.0000590600000000, 0.0012329700000000 ] - [ -0.0000816600000000, 0.0001484300000000, 0.0003879700000000 ] - [ -0.0001498800000000, -0.0003063400000000, -0.0000872100000000 ] - [ 0.0014888100000000, -0.0014071300000000, 0.0002013100000000 ] - [ -0.0004028900000000, 0.0006006300000000, -0.0002227200000000 ] - [ 0.0000814400000000, 0.0003688500000000, 0.0001271600000000 ] - [ 0.0000006600000000, 0.0000972200000000, 0.0005024700000000 ] - [ 0.0010643400000000, -0.0007585900000000, -0.0000523100000000 ] - [ -0.0005348000000000, -0.0002126000000000, -0.0004143000000000 ] - [ 0.0005517400000000, 0.0000908300000000, -0.0001549200000000 ] - [ -0.0012166800000000, 0.0000220400000000, 0.0003186500000000 ] - [ 0.0003283700000000, -0.0050446900000000, 0.0066013500000000 ] - [ -0.0008752700000000, 0.0005255000000000, -0.0011021200000000 ] - [ 0.0006535100000000, -0.0001946200000000, 0.0003122600000000 ] - [ 0.0000595900000000, -0.0002334300000000, 0.0000207800000000 ] - [ 0.0028241300000000, -0.0109999500000000, 0.0001763800000000 ] - [ -0.0021662700000000, 0.0017507900000000, -0.0006363800000000 ] - [ -0.0003775700000000, -0.0003611600000000, 0.0004215700000000 ] - [ -0.0005118200000000, -0.0002170500000000, 0.0005509800000000 ] - [ -0.0002625900000000, -0.0003782700000000, -0.0000851700000000 ] - [ -0.0005931400000000, -0.0004676700000000, -0.0000442000000000 ] - [ -0.0028329600000000, 0.0107070700000000, 0.0012230800000000 ] - [ -0.0020300400000000, -0.0010069100000000, -0.0007103300000000 ] - [ 0.0008857200000000, -0.0003811700000000, 0.0007182200000000 ] - [ 0.0001011100000000, -0.0005665000000000, 0.0007386800000000 ] - [ 0.0003739800000000, 0.0002077000000000, -0.0001862400000000 ] - [ -0.0001971700000000, 0.0002630200000000, -0.0000267400000000 ] - [ 0.0010416600000000, 0.0013810200000000, -0.0005689600000000 ] - [ -0.0005033100000000, 0.0001520300000000, -0.0007377100000000 ] - [ 0.0011325800000000, 0.0010655800000000, -0.0012594500000000 ] - [ -0.0027439900000000, -0.0001164000000000, 0.0006427000000000 ] - [ 0.0027941300000000, -0.0013429900000000, -0.0030488400000000 ] - [ -0.0024871100000000, 0.0014632200000000, -0.0014951900000000 ] - [ -0.0001680200000000, -0.0010355700000000, 0.0022593800000000 ] - [ -0.0003422500000000, -0.0001134700000000, 0.0007509600000000 ] - [ 0.0036485200000000, -0.0011114500000000, -0.0012204900000000 ] - [ -0.0013080400000000, 0.0006126000000000, 0.0012668700000000 ] - [ 0.0002711200000000, -0.0000746100000000, -0.0004138700000000 ] - [ 0.0000726100000000, -0.0000325800000000, -0.0006693300000000 ] - [ 0.0004702700000000, -0.0001069200000000, 0.0009548200000000 ] - [ -0.0002307800000000, -0.0000851200000000, 0.0007713600000000 ] - [ -0.0004966700000000, 0.0008560500000000, -0.0018512500000000 ] - [ -0.0015281400000000, -0.0007470000000000, -0.0003642900000000 ] - [ 0.0009758000000000, 0.0012657100000000, 0.0011598300000000 ] - [ -0.0006871500000000, -0.0001606000000000, -0.0007694500000000 ] - [ -0.0000219900000000, 0.0010512900000000, 0.0008802500000000 ] - [ 0.0007620000000000, -0.0007112100000000, 0.0000475500000000 ] - [ -0.0001963200000000, 0.0000448100000000, 0.0003990800000000 ] - [ 0.0002895600000000, 0.0002591700000000, -0.0002529300000000 ] - [ -0.0022868600000000, -0.0022588500000000, 0.0002298900000000 ] - [ 0.0011642600000000, 0.0002697700000000, 0.0006542400000000 ] - [ 0.0000033100000000, -0.0000236300000000, -0.0004578100000000 ] - [ 0.0000930000000000, 0.0000485900000000, -0.0006516500000000 ] - [ -0.0001888900000000, -0.0000436000000000, 0.0003729800000000 ] - [ 0.0002984700000000, -0.0000287600000000, 0.0003170300000000 ] - [ 0.0004036200000000, 0.0025260100000000, -0.0010444000000000 ] - [ 0.0004489400000000, -0.0004687000000000, -0.0001895500000000 ] - [ -0.0009475100000000, -0.0002356300000000, -0.0009382100000000 ] - [ 0.0005563700000000, -0.0001271100000000, -0.0006002900000000 ] - [ 0.0018108600000000, 0.0019316300000000, -0.0002011100000000 ] - [ -0.0003399900000000, -0.0003867900000000, 0.0010414900000000 ] - [ -0.0001492000000000, 0.0007060900000000, 0.0007531500000000 ] - [ 0.0025330800000000, -0.0019795400000000, -0.0014211500000000 ] - [ -0.0007178300000000, -0.0002410500000000, -0.0021257500000000 ] - [ 0.0010422600000000, -0.0001504500000000, 0.0003058900000000 ] - [ -0.0009834500000000, 0.0006376800000000, 0.0007260600000000 ] - [ -0.0000796400000000, 0.0000826200000000, -0.0001226800000000 ] - [ -0.0005599500000000, -0.0003835500000000, -0.0003104500000000 ] - [ -0.0002632800000000, -0.0003010300000000, -0.0000891400000000 ] - [ -0.0028413700000000, -0.0018924000000000, -0.0005823600000000 ] - [ 0.0015832300000000, 0.0001067300000000, -0.0000250200000000 ] - [ -0.0008282400000000, -0.0001904400000000, 0.0006424700000000 ] - [ 0.0002695000000000, 0.0006746600000000, -0.0004992900000000 ] - [ 0.0014063900000000, -0.0001721000000000, -0.0042165600000000 ] - [ 0.0004725900000000, -0.0002758300000000, 0.0003101000000000 ] - [ -0.0018794500000000, 0.0013256500000000, -0.0002085900000000 ] - [ 0.0016272300000000, -0.0001000500000000, 0.0000980500000000 ] - [ -0.0006300100000000, -0.0000780600000000, -0.0001733800000000 ] - [ -0.0002398800000000, -0.0003121700000000, 0.0001772600000000 ] - [ -0.0001498800000000, 0.0002433100000000, -0.0009318000000000 ] - [ 0.0004321600000000, 0.0003155500000000, -0.0011656100000000 ] - [ -0.0003434500000000, -0.0002627100000000, -0.0005581800000000 ] - [ 0.0000281900000000, -0.0004214400000000, -0.0004823900000000 ] - [ -0.0003157500000000, 0.0003840100000000, 0.0005236300000000 ] - [ -0.0000061500000000, 0.0003526700000000, 0.0005218100000000 ] - [ -0.0002390100000000, 0.0003348700000000, -0.0008087400000000 ] - [ -0.0001073200000000, 0.0004766100000000, -0.0009314800000000 ] - [ -0.0005930500000000, -0.0004104000000000, 0.0009101800000000 ] - [ 0.0002452800000000, -0.0002812900000000, 0.0008518000000000 ] - [ 0.0000053900000000, 0.0004542200000000, 0.0004589900000000 ] - [ 0.0004581800000000, 0.0006395800000000, 0.0002245100000000 ] - [ -0.2346684700000000, 0.0646928800000000, 0.1700420600000000 ] - [ 0.0030528200000000, -0.0003844400000000, 0.0008206500000000 ] - [ -0.0011804100000000, 0.0000885300000000, 0.0009314500000000 ] - [ 0.0013936100000000, 0.0004675900000000, 0.0009371200000000 ] - [ 0.0003874300000000, -0.0007697400000000, -0.0012506600000000 ] - [ 0.0003440600000000, -0.0001495300000000, -0.0006444300000000 ] - [ -0.0027555100000000, -0.0023479100000000, 0.0024479400000000 ] - [ 0.0013367000000000, 0.0003915700000000, -0.0001498700000000 ] - [ -0.0003502400000000, -0.0001402100000000, 0.0001165200000000 ] - [ -0.0001756800000000, -0.0000708600000000, 0.0001903800000000 ] - [ -0.0004010800000000, -0.0001917400000000, -0.0005892200000000 ] - [ -0.0001584700000000, -0.0001446900000000, -0.0004920000000000 ] - [ -0.0010777300000000, 0.0029953200000000, 0.0027182200000000 ] - [ 0.0013161400000000, -0.0006966100000000, 0.0003543500000000 ] - [ -0.0001401000000000, 0.0003519600000000, -0.0005226000000000 ] - [ 0.0004984500000000, -0.0001294200000000, 0.0001334100000000 ] - [ 0.0074232300000000, 0.0031226400000000, -0.0121958200000000 ] - [ 0.0036509300000000, -0.0009052000000000, 0.0017438200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0649956600000000, -0.0617495300000000, -0.0408593600000000 ] - [ -0.0002012500000000, 0.0000077900000000, -0.0002581000000000 ] - [ -0.0000839600000000, -0.0000624100000000, -0.0002944700000000 ] - [ -0.0001154800000000, -0.0000451700000000, -0.0002629700000000 ] - [ 0.0000750100000000, 0.0001652600000000, -0.0001974800000000 ] - [ 0.0000406500000000, 0.0002840300000000, -0.0002740300000000 ] - [ 0.0001184100000000, -0.0000063200000000, 0.0002400400000000 ] - [ 0.0001083900000000, -0.0000201400000000, 0.0002583500000000 ] - [ 0.0000676100000000, -0.0000054700000000, -0.0002760500000000 ] - [ 0.0001165600000000, -0.0000140000000000, -0.0002617500000000 ] - [ 0.0001604300000000, 0.0005028900000000, 0.0003789700000000 ] - [ 0.0000816100000000, 0.0000660200000000, 0.0002816600000000 ] - [ -0.0001651500000000, -0.0000574700000000, 0.0002633100000000 ] - [ -0.0000746000000000, -0.0000571900000000, 0.0003025200000000 ] - [ -0.0007056000000000, -0.0004823900000000, 0.0007787500000000 ] - [ -0.0002126400000000, -0.0004817900000000, -0.0007768000000000 ] - [ -0.0014950000000000, -0.0017704700000000, 0.0004800100000000 ] - [ 0.0003669300000000, -0.0008708000000000, -0.0003665400000000 ] - [ -0.0001844100000000, -0.0002646200000000, 0.0005403400000000 ] - [ -0.0000893600000000, 0.0001095700000000, 0.0002480500000000 ] - [ -0.0003195900000000, 0.0004958900000000, 0.0002057000000000 ] - [ 0.0003676900000000, 0.0002071500000000, 0.0001745400000000 ] - [ 0.0022770600000000, 0.0023963800000000, -0.0005764100000000 ] - [ -0.0000265900000000, 0.0007560300000000, 0.0003931700000000 ] - [ -0.0001259500000000, 0.0007033300000000, -0.0002237100000000 ] - [ 0.0000187900000000, 0.0003975800000000, 0.0000794100000000 ] - [ 0.0005561000000000, 0.0006007400000000, -0.0001620000000000 ] - [ -0.0001715200000000, 0.0004096700000000, -0.0001868000000000 ] - [ -0.0003511300000000, -0.0005597100000000, -0.0007763100000000 ] - [ -0.0002655600000000, 0.0000604000000000, -0.0001248500000000 ] - [ 0.0071492400000000, -0.0035260700000000, -0.0043272800000000 ] - [ -0.0004463300000000, -0.0009450300000000, 0.0001955600000000 ] - [ 0.0004680100000000, -0.0003825000000000, -0.0002176400000000 ] - [ 0.0003683000000000, -0.0003473100000000, -0.0002831500000000 ] - [ 0.0054639300000000, 0.0038538800000000, -0.0047164300000000 ] - [ -0.0008490100000000, 0.0002601200000000, 0.0002727300000000 ] - [ -0.0004027500000000, -0.0002760300000000, 0.0003119500000000 ] - [ -0.0004736000000000, -0.0003189700000000, 0.0002444300000000 ] - [ -0.0004438200000000, -0.0002388600000000, -0.0003895200000000 ] - [ -0.0004445200000000, -0.0003579700000000, -0.0002924600000000 ] - [ -0.0142449900000000, 0.0080358500000000, 0.0094127800000000 ] - [ 0.0007515900000000, 0.0000098100000000, 0.0002773200000000 ] - [ 0.0004445200000000, -0.0004244900000000, 0.0002285200000000 ] - [ 0.0004203900000000, -0.0003783400000000, 0.0002410400000000 ] - [ -0.0000309500000000, 0.0006199700000000, 0.0000072500000000 ] - [ 0.0000618700000000, 0.0003444400000000, -0.0001915900000000 ] - [ -0.0007210400000000, 0.0019555700000000, 0.0007804700000000 ] - [ 0.0012248700000000, 0.0006374300000000, -0.0003020800000000 ] - [ -0.0030751000000000, 0.0003154800000000, -0.0024276100000000 ] - [ 0.0000715800000000, -0.0004676700000000, 0.0005114800000000 ] - [ 0.0015700000000000, 0.0006234400000000, 0.0016002600000000 ] - [ -0.0002828200000000, -0.0003682600000000, -0.0002126300000000 ] - [ -0.0001458600000000, -0.0002292800000000, 0.0007048800000000 ] - [ -0.0002234600000000, -0.0002180900000000, 0.0006989200000000 ] - [ 0.0000164400000000, 0.0019910700000000, 0.0025535400000000 ] - [ 0.0005239200000000, 0.0000677100000000, 0.0002713500000000 ] - [ 0.0001802700000000, 0.0000592500000000, -0.0007012200000000 ] - [ 0.0000239200000000, 0.0000578000000000, -0.0007294700000000 ] - [ 0.0000825700000000, 0.0001743700000000, 0.0007136700000000 ] - [ 0.0001115900000000, 0.0000995600000000, 0.0006148100000000 ] - [ -0.0020825300000000, 0.0018307700000000, -0.0035988200000000 ] - [ 0.0004569400000000, 0.0001884300000000, -0.0008420400000000 ] - [ 0.0000667200000000, 0.0000857600000000, -0.0005826900000000 ] - [ -0.0001993400000000, -0.0002085900000000, -0.0007735800000000 ] - [ -0.0007305400000000, -0.0005398500000000, -0.0007304500000000 ] - [ 0.0008675400000000, 0.0001452700000000, -0.0007124500000000 ] - [ -0.0000187600000000, 0.0002048700000000, 0.0004592800000000 ] - [ -0.0000458600000000, 0.0000799500000000, 0.0004516400000000 ] - [ 0.0011698000000000, -0.0005311100000000, -0.0005151800000000 ] - [ -0.0005056800000000, -0.0001602000000000, 0.0003983700000000 ] - [ 0.0001054200000000, -0.0002212400000000, -0.0004119300000000 ] - [ 0.0000344200000000, -0.0000717000000000, -0.0004461700000000 ] - [ 0.0000302100000000, -0.0003105200000000, 0.0004496600000000 ] - [ 0.0000837600000000, -0.0001145400000000, 0.0004866200000000 ] - [ -0.0006272900000000, -0.0000560200000000, -0.0000975400000000 ] - [ 0.0014585400000000, -0.0003965100000000, -0.0000803100000000 ] - [ -0.0002111200000000, 0.0002204300000000, -0.0004779800000000 ] - [ 0.0000355600000000, 0.0000412300000000, -0.0004316600000000 ] - [ -0.0011930900000000, 0.0016687900000000, 0.0008081500000000 ] - [ 0.0012111800000000, 0.0002821700000000, 0.0007386100000000 ] - [ -0.0001670900000000, 0.0009376900000000, -0.0007726300000000 ] - [ 0.0003145600000000, 0.0008808500000000, -0.0000649900000000 ] - [ 0.0005120400000000, 0.0001583900000000, 0.0000437100000000 ] - [ 0.0004156500000000, -0.0000686300000000, 0.0000918500000000 ] - [ -0.0006762000000000, -0.0004617400000000, -0.0005911500000000 ] - [ -0.0003761100000000, 0.0001671800000000, 0.0001556700000000 ] - [ -0.0003709200000000, -0.0006035500000000, -0.0001558600000000 ] - [ -0.0004165300000000, -0.0004401500000000, -0.0001395500000000 ] - [ 0.0001332900000000, -0.0003683000000000, -0.0016582700000000 ] - [ -0.0001598200000000, 0.0002085400000000, -0.0005707200000000 ] - [ -0.0006211000000000, -0.0009359200000000, 0.0013051900000000 ] - [ -0.0004857500000000, 0.0000185100000000, 0.0000358400000000 ] - [ 0.0001297000000000, -0.0003552400000000, -0.0010932600000000 ] - [ 0.0005851500000000, 0.0000609200000000, -0.0000172100000000 ] - [ 0.0004041400000000, 0.0012251000000000, 0.0017239600000000 ] - [ 0.0003935800000000, 0.0006765100000000, 0.0002628700000000 ] - [ -0.0004296200000000, -0.0005605500000000, 0.0001768200000000 ] - [ -0.0003157900000000, -0.0005788700000000, 0.0002211200000000 ] - [ 0.0001640500000000, 0.0004541100000000, -0.0007876900000000 ] - [ 0.0002116800000000, 0.0004236000000000, -0.0006631500000000 ] - [ -0.0003580600000000, -0.0012222300000000, -0.0005735900000000 ] - [ -0.0000933800000000, -0.0008923700000000, -0.0006142600000000 ] - [ -0.0001638700000000, 0.0003323500000000, 0.0006418400000000 ] - [ -0.0001408100000000, 0.0003516800000000, 0.0007236500000000 ] - [ -0.0001143600000000, 0.0003344200000000, -0.0005556700000000 ] - [ -0.0001649600000000, 0.0003647600000000, -0.0006583000000000 ] - [ -0.0001650100000000, -0.0015440800000000, 0.0002893400000000 ] - [ -0.0002682700000000, -0.0008328500000000, 0.0005410600000000 ] - [ 0.0002732300000000, 0.0004593800000000, 0.0009184800000000 ] - [ 0.0001794800000000, 0.0004571100000000, 0.0006604500000000 ] - [ -0.0599135400000000, 0.0458752600000000, 0.0376759500000000 ] - [ 0.0000430400000000, 0.0000559600000000, -0.0008914400000000 ] - [ 0.0013157000000000, -0.0019035800000000, 0.0015638700000000 ] - [ 0.0002069800000000, 0.0001235400000000, 0.0004658800000000 ] - [ 0.0003022400000000, -0.0002289100000000, -0.0004430300000000 ] - [ 0.0002508900000000, -0.0000781900000000, -0.0003163200000000 ] - [ 0.0013929300000000, -0.0031506000000000, 0.0025245000000000 ] - [ -0.0004742500000000, 0.0001895200000000, -0.0003336800000000 ] - [ -0.0002583400000000, -0.0002127800000000, 0.0004015600000000 ] - [ -0.0003089600000000, -0.0002156700000000, 0.0003954000000000 ] - [ -0.0003181400000000, -0.0002221100000000, -0.0003434000000000 ] - [ -0.0002352500000000, -0.0001585000000000, -0.0003310300000000 ] - [ -0.0017666300000000, -0.0011380000000000, -0.0002504400000000 ] - [ -0.0011260500000000, 0.0017697400000000, -0.0002834100000000 ] - [ 0.0002329200000000, -0.0000605200000000, 0.0003251300000000 ] - [ 0.0002961800000000, -0.0001123500000000, 0.0003521600000000 ] - [ -0.0004441800000000, 0.0073698800000000, 0.0015011400000000 ] - [ 0.0007578300000000, -0.0000288100000000, 0.0014230200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0665064000000000, 0.0634512500000000, 0.0414094900000000 ] - [ -0.0000063700000000, 0.0000566700000000, -0.0002766700000000 ] - [ -0.0001257400000000, 0.0000003200000000, -0.0002391900000000 ] - [ -0.0000937200000000, -0.0000172100000000, -0.0002709500000000 ] - [ 0.0001316100000000, -0.0001023800000000, -0.0003375300000000 ] - [ 0.0001714400000000, -0.0002219500000000, -0.0002598800000000 ] - [ 0.0000910100000000, -0.0000569100000000, 0.0002935700000000 ] - [ 0.0001010400000000, -0.0000427900000000, 0.0002752600000000 ] - [ 0.0001412800000000, -0.0000576000000000, -0.0002579000000000 ] - [ 0.0000930900000000, -0.0000490000000000, -0.0002718900000000 ] - [ 0.0000485000000000, -0.0004403800000000, 0.0001536900000000 ] - [ 0.0001282000000000, -0.0000038200000000, 0.0002517500000000 ] - [ -0.0000444900000000, -0.0000048600000000, 0.0002704400000000 ] - [ -0.0001346000000000, -0.0000045900000000, 0.0002302700000000 ] - [ 0.0004668600000000, 0.0005519100000000, -0.0002421300000000 ] - [ 0.0000416700000000, 0.0005525200000000, 0.0013262800000000 ] - [ 0.0013671100000000, 0.0013282800000000, -0.0008433400000000 ] - [ -0.0004914200000000, 0.0003968000000000, -0.0000181100000000 ] - [ 0.0000605600000000, 0.0007484400000000, -0.0001447600000000 ] - [ -0.0000381900000000, 0.0003739100000000, 0.0001472200000000 ] - [ 0.0004355900000000, -0.0009743200000000, 0.0001928300000000 ] - [ -0.0002362700000000, -0.0006903900000000, 0.0002184800000000 ] - [ -0.0014297700000000, -0.0017093500000000, 0.0011162100000000 ] - [ 0.0008977700000000, -0.0000470600000000, 0.0001457100000000 ] - [ 0.0002491500000000, -0.0002189000000000, 0.0006091400000000 ] - [ 0.0001084500000000, 0.0000839300000000, 0.0003109500000000 ] - [ -0.0004216100000000, -0.0010836000000000, -0.0002350100000000 ] - [ 0.0002939300000000, -0.0008900900000000, -0.0002073900000000 ] - [ 0.0002224300000000, 0.0010434400000000, 0.0003794400000000 ] - [ 0.0001475800000000, 0.0004280300000000, -0.0002694600000000 ] - [ -0.0072294700000000, 0.0031413700000000, 0.0047340700000000 ] - [ 0.0003190200000000, 0.0004720700000000, 0.0001915300000000 ] - [ 0.0003996600000000, -0.0003273400000000, -0.0003222100000000 ] - [ 0.0005022600000000, -0.0003613900000000, -0.0002575800000000 ] - [ -0.0062498200000000, -0.0031581500000000, 0.0041183900000000 ] - [ -0.0000249600000000, 0.0004281100000000, -0.0008073100000000 ] - [ -0.0004666700000000, -0.0004258900000000, 0.0002275800000000 ] - [ -0.0003946200000000, -0.0003836300000000, 0.0002956800000000 ] - [ -0.0004245000000000, -0.0004627700000000, -0.0001502100000000 ] - [ -0.0004244900000000, -0.0003438200000000, -0.0002462800000000 ] - [ 0.0131688200000000, -0.0071681000000000, -0.0087987000000000 ] - [ -0.0016115300000000, 0.0006792100000000, 0.0002577400000000 ] - [ 0.0004241800000000, -0.0002846100000000, 0.0003085600000000 ] - [ 0.0004477600000000, -0.0003298700000000, 0.0002991800000000 ] - [ 0.0001581800000000, -0.0001367900000000, -0.0003931300000000 ] - [ 0.0000638900000000, 0.0001362100000000, -0.0001987200000000 ] - [ 0.0016042800000000, -0.0012540600000000, -0.0013404800000000 ] - [ -0.0003623200000000, 0.0000717900000000, -0.0002404000000000 ] - [ 0.0028210500000000, -0.0001319800000000, 0.0038875200000000 ] - [ -0.0003788600000000, 0.0006219200000000, 0.0008920500000000 ] - [ -0.0018657200000000, -0.0004601100000000, -0.0030204000000000 ] - [ -0.0000018900000000, 0.0005188700000000, -0.0011954700000000 ] - [ -0.0001387400000000, 0.0000831000000000, 0.0007024200000000 ] - [ -0.0000613100000000, 0.0000747400000000, 0.0007043600000000 ] - [ 0.0002878200000000, -0.0018423800000000, -0.0011418300000000 ] - [ -0.0002386400000000, 0.0000664200000000, 0.0011245600000000 ] - [ 0.0001016300000000, -0.0001967400000000, -0.0006956500000000 ] - [ 0.0002606000000000, -0.0001968200000000, -0.0006704900000000 ] - [ 0.0002022900000000, -0.0003128300000000, 0.0006840600000000 ] - [ 0.0001702400000000, -0.0002376200000000, 0.0007837200000000 ] - [ 0.0023354700000000, -0.0016752100000000, 0.0021616900000000 ] - [ -0.0001706500000000, -0.0000549100000000, -0.0005559000000000 ] - [ -0.0003594400000000, -0.0002403400000000, -0.0008293200000000 ] - [ -0.0000831900000000, 0.0000661500000000, -0.0006284200000000 ] - [ 0.0012794300000000, 0.0008147000000000, 0.0000373500000000 ] - [ -0.0003320600000000, 0.0001280600000000, 0.0000143700000000 ] - [ -0.0000827900000000, -0.0002336300000000, 0.0004416800000000 ] - [ -0.0000538200000000, -0.0001089900000000, 0.0004468600000000 ] - [ -0.0010680800000000, 0.0005383800000000, 0.0013987000000000 ] - [ 0.0006032200000000, 0.0001942100000000, 0.0005033200000000 ] - [ -0.0000042100000000, 0.0001885700000000, -0.0004904100000000 ] - [ 0.0000692300000000, 0.0000403000000000, -0.0004565700000000 ] - [ 0.0000716400000000, 0.0002777300000000, 0.0004530000000000 ] - [ 0.0000188500000000, 0.0000824700000000, 0.0004141700000000 ] - [ 0.0007196700000000, 0.0000965200000000, -0.0008015500000000 ] - [ -0.0013375700000000, 0.0004280900000000, -0.0008163900000000 ] - [ 0.0001151600000000, -0.0002473800000000, -0.0004204200000000 ] - [ -0.0001389300000000, -0.0000710000000000, -0.0004674800000000 ] - [ 0.0011193800000000, -0.0016149700000000, 0.0000719000000000 ] - [ -0.0013220000000000, -0.0002627200000000, 0.0001558800000000 ] - [ 0.0010140800000000, -0.0003877100000000, 0.0005594600000000 ] - [ 0.0005352500000000, -0.0003307500000000, -0.0001506200000000 ] - [ 0.0003294400000000, -0.0007213600000000, 0.0001594800000000 ] - [ 0.0004289000000000, -0.0004931500000000, 0.0001176100000000 ] - [ -0.0001747700000000, 0.0010205300000000, 0.0007982800000000 ] - [ -0.0004638900000000, 0.0003982900000000, 0.0000579300000000 ] - [ -0.0004716900000000, 0.0000384600000000, -0.0000634500000000 ] - [ -0.0004285200000000, -0.0001223800000000, -0.0000752300000000 ] - [ -0.0002371600000000, 0.0003842900000000, 0.0007697200000000 ] - [ 0.0000594200000000, -0.0001838300000000, -0.0003273900000000 ] - [ -0.0002231300000000, 0.0014882300000000, -0.0015021400000000 ] - [ -0.0003571900000000, 0.0005453700000000, -0.0002497900000000 ] - [ 0.0007100200000000, -0.0002141800000000, 0.0009254600000000 ] - [ 0.0002596600000000, -0.0006238500000000, -0.0001944800000000 ] - [ 0.0004571100000000, -0.0007038600000000, -0.0014971800000000 ] - [ 0.0004545700000000, -0.0001252100000000, -0.0000525100000000 ] - [ -0.0004165200000000, -0.0000022700000000, 0.0000391400000000 ] - [ -0.0005262300000000, 0.0000146300000000, -0.0000049800000000 ] - [ 0.0001708500000000, 0.0003311000000000, -0.0005898300000000 ] - [ 0.0001225700000000, 0.0003625200000000, -0.0007145100000000 ] - [ 0.0000285500000000, 0.0004357100000000, -0.0008021600000000 ] - [ -0.0002449100000000, 0.0001040800000000, -0.0007624000000000 ] - [ -0.0001707600000000, 0.0004586700000000, 0.0007329500000000 ] - [ -0.0001938300000000, 0.0004389000000000, 0.0006525800000000 ] - [ -0.0002197400000000, 0.0004563600000000, -0.0008181800000000 ] - [ -0.0001701900000000, 0.0004255300000000, -0.0007178400000000 ] - [ -0.0001726500000000, 0.0007583600000000, 0.0010931300000000 ] - [ -0.0000638800000000, 0.0000440900000000, 0.0008367300000000 ] - [ 0.0000622800000000, 0.0003261600000000, 0.0004597200000000 ] - [ 0.0001537100000000, 0.0003269000000000, 0.0007175800000000 ] - [ 0.0615426100000000, -0.0486623500000000, -0.0401481400000000 ] - [ 0.0002979600000000, -0.0008418300000000, -0.0004751400000000 ] - [ -0.0007969800000000, 0.0022010300000000, -0.0008864900000000 ] - [ 0.0003407500000000, 0.0001540100000000, 0.0002406800000000 ] - [ 0.0002383600000000, -0.0000441100000000, -0.0002555300000000 ] - [ 0.0002906500000000, -0.0001994700000000, -0.0003872200000000 ] - [ -0.0019206700000000, 0.0034399300000000, -0.0032034600000000 ] - [ -0.0000696200000000, 0.0000990200000000, -0.0003719800000000 ] - [ -0.0002850500000000, -0.0000695400000000, 0.0003042800000000 ] - [ -0.0002331900000000, -0.0000662700000000, 0.0003097600000000 ] - [ -0.0002250300000000, -0.0000606400000000, -0.0003629100000000 ] - [ -0.0003078700000000, -0.0001235100000000, -0.0003747900000000 ] - [ 0.0012005100000000, 0.0014260100000000, 0.0009574900000000 ] - [ 0.0005809700000000, -0.0014607400000000, 0.0009774600000000 ] - [ 0.0003082300000000, -0.0002157500000000, 0.0003778000000000 ] - [ 0.0002458800000000, -0.0001660100000000, 0.0003520200000000 ] - [ 0.0008767600000000, -0.0081284400000000, -0.0002092400000000 ] - [ -0.0004418000000000, -0.0007561400000000, -0.0000632300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.1631708200000000, -0.0421524600000000, -0.1548211600000000 ] - [ -0.0008534300000000, 0.0000402900000000, -0.0003639400000000 ] - [ -0.0002911300000000, -0.0000038900000000, 0.0000898000000000 ] - [ -0.0002324900000000, -0.0000352900000000, -0.0000991000000000 ] - [ 0.0000228700000000, 0.0001011800000000, -0.0005514900000000 ] - [ 0.0000199800000000, 0.0000246000000000, -0.0005527200000000 ] - [ 0.0000418100000000, -0.0000581100000000, 0.0004404100000000 ] - [ 0.0000093600000000, -0.0000398400000000, 0.0004114200000000 ] - [ 0.0001760200000000, -0.0000225200000000, -0.0001202700000000 ] - [ 0.0001917100000000, -0.0000363700000000, -0.0000990300000000 ] - [ 0.0002663600000000, -0.0000812000000000, -0.0001014600000000 ] - [ 0.0001108300000000, 0.0000164700000000, 0.0000559100000000 ] - [ 0.0001066000000000, 0.0000046600000000, 0.0004929600000000 ] - [ 0.0000225000000000, -0.0000345000000000, 0.0004920100000000 ] - [ -0.0012422500000000, 0.0010619500000000, -0.0049178400000000 ] - [ -0.0017449600000000, -0.0004867000000000, -0.0049731200000000 ] - [ -0.0009789400000000, 0.0038796300000000, 0.0060805800000000 ] - [ 0.0004735600000000, -0.0009655000000000, -0.0010042200000000 ] - [ 0.0006191900000000, 0.0003658000000000, 0.0013432400000000 ] - [ -0.0007055400000000, 0.0002006500000000, 0.0011730100000000 ] - [ -0.0001679900000000, 0.0003103300000000, 0.0002211100000000 ] - [ 0.0001103700000000, -0.0000588100000000, 0.0000396700000000 ] - [ 0.0000036800000000, -0.0007424700000000, -0.0012731800000000 ] - [ 0.0002924600000000, 0.0001775500000000, -0.0008939600000000 ] - [ 0.0002302100000000, 0.0002318400000000, 0.0005297000000000 ] - [ -0.0000179100000000, 0.0001810200000000, 0.0005428700000000 ] - [ 0.0002945600000000, -0.0008319200000000, -0.0001895900000000 ] - [ -0.0000618100000000, -0.0004763700000000, -0.0003708200000000 ] - [ 0.0009793400000000, 0.0009839900000000, 0.0019872100000000 ] - [ -0.0002857300000000, 0.0001718400000000, 0.0005287100000000 ] - [ -0.0091617000000000, -0.0020976800000000, 0.0121104600000000 ] - [ 0.0003432800000000, 0.0005091100000000, -0.0005894600000000 ] - [ 0.0005214800000000, -0.0001495500000000, 0.0006429100000000 ] - [ 0.0003154900000000, -0.0002844200000000, 0.0002552300000000 ] - [ -0.0008010500000000, -0.0084228500000000, -0.0026556600000000 ] - [ -0.0012351400000000, 0.0009994700000000, -0.0016264500000000 ] - [ -0.0004355600000000, -0.0002299700000000, 0.0008500000000000 ] - [ -0.0004945300000000, -0.0002656900000000, 0.0007613300000000 ] - [ -0.0003329800000000, -0.0005907000000000, 0.0004307600000000 ] - [ -0.0004532700000000, -0.0003395800000000, 0.0001842800000000 ] - [ -0.0020159500000000, 0.0073087200000000, -0.0031665700000000 ] - [ -0.0006754500000000, -0.0006225300000000, -0.0010575800000000 ] - [ 0.0006799200000000, -0.0004873200000000, 0.0009390100000000 ] - [ 0.0002977200000000, -0.0005682400000000, 0.0009724100000000 ] - [ 0.0001587500000000, 0.0001766600000000, 0.0001541500000000 ] - [ -0.0000905300000000, 0.0002467800000000, 0.0001672700000000 ] - [ 0.0004649400000000, 0.0014694000000000, -0.0023746600000000 ] - [ 0.0006071800000000, 0.0004471200000000, -0.0011153600000000 ] - [ 0.0033999900000000, -0.0037147800000000, -0.0015941700000000 ] - [ -0.0021154700000000, -0.0004483900000000, 0.0003563900000000 ] - [ 0.0026865500000000, 0.0020723000000000, -0.0011366600000000 ] - [ -0.0015283700000000, 0.0013699900000000, -0.0016851300000000 ] - [ -0.0005864800000000, -0.0012786200000000, 0.0024556400000000 ] - [ 0.0000993300000000, -0.0003043600000000, 0.0011239800000000 ] - [ 0.0019504000000000, 0.0009231900000000, 0.0003195100000000 ] - [ -0.0008511700000000, 0.0005806800000000, 0.0017391100000000 ] - [ 0.0000661600000000, -0.0000312700000000, -0.0001912300000000 ] - [ 0.0003716300000000, -0.0000024900000000, -0.0003563700000000 ] - [ 0.0000698500000000, -0.0001376400000000, 0.0012520600000000 ] - [ 0.0000473700000000, -0.0001611100000000, 0.0010072300000000 ] - [ 0.0011743500000000, -0.0007361900000000, 0.0002590600000000 ] - [ -0.0011816000000000, -0.0004078600000000, -0.0007780000000000 ] - [ -0.0007717200000000, 0.0002953100000000, 0.0003479600000000 ] - [ -0.0000669300000000, 0.0004229500000000, -0.0000299800000000 ] - [ -0.0004590000000000, -0.0003273300000000, 0.0012316900000000 ] - [ 0.0005444200000000, -0.0006189000000000, 0.0007332800000000 ] - [ -0.0003428700000000, 0.0002188100000000, 0.0000118600000000 ] - [ 0.0004306300000000, 0.0003294500000000, -0.0002689200000000 ] - [ -0.0004730300000000, -0.0016329000000000, 0.0002743600000000 ] - [ 0.0007830000000000, 0.0001469500000000, 0.0004786700000000 ] - [ -0.0001096200000000, 0.0000785600000000, -0.0007457700000000 ] - [ 0.0001496600000000, -0.0000342800000000, -0.0007560400000000 ] - [ -0.0000002200000000, -0.0000512100000000, 0.0000853600000000 ] - [ 0.0001318900000000, 0.0000106100000000, 0.0002226300000000 ] - [ 0.0007157000000000, 0.0017933000000000, -0.0006378700000000 ] - [ -0.0006131200000000, -0.0000691000000000, -0.0002853800000000 ] - [ 0.0000063100000000, -0.0005100300000000, -0.0014397200000000 ] - [ -0.0000583100000000, -0.0002097600000000, -0.0008075800000000 ] - [ 0.0016621100000000, 0.0019143700000000, 0.0003462600000000 ] - [ -0.0015769500000000, 0.0002986800000000, 0.0012935300000000 ] - [ -0.0005509700000000, 0.0000130500000000, -0.0003685700000000 ] - [ 0.0020996800000000, -0.0013319400000000, -0.0009932100000000 ] - [ 0.0002825500000000, 0.0001504900000000, -0.0021735100000000 ] - [ 0.0006023400000000, -0.0000634200000000, 0.0000607800000000 ] - [ -0.0008299200000000, 0.0002089400000000, 0.0001027300000000 ] - [ -0.0002833600000000, -0.0000270800000000, -0.0003337200000000 ] - [ -0.0003809100000000, -0.0004021400000000, -0.0004436000000000 ] - [ -0.0004147400000000, -0.0003332500000000, -0.0002421900000000 ] - [ -0.0011749500000000, -0.0025292400000000, -0.0006087600000000 ] - [ 0.0006077900000000, -0.0001235600000000, 0.0000349400000000 ] - [ -0.0005515600000000, 0.0005430500000000, -0.0004118600000000 ] - [ -0.0000017400000000, 0.0005406000000000, -0.0003445400000000 ] - [ 0.0005515600000000, -0.0010788100000000, 0.0001415800000000 ] - [ -0.0002291200000000, -0.0007210500000000, -0.0005299000000000 ] - [ -0.0023245900000000, 0.0036637300000000, -0.0027893600000000 ] - [ 0.0010224700000000, 0.0001017200000000, -0.0000221400000000 ] - [ -0.0004350000000000, -0.0001132200000000, -0.0002098700000000 ] - [ -0.0004615000000000, -0.0002082700000000, -0.0000274300000000 ] - [ 0.0001051200000000, 0.0001841000000000, -0.0014129400000000 ] - [ 0.0002406200000000, 0.0002819600000000, -0.0013115000000000 ] - [ -0.0001196700000000, -0.0003476000000000, -0.0000465400000000 ] - [ -0.0001482800000000, -0.0003907300000000, -0.0001820700000000 ] - [ -0.0001970200000000, 0.0004267400000000, 0.0002579600000000 ] - [ -0.0001084400000000, 0.0004184800000000, 0.0003332500000000 ] - [ -0.0002389900000000, 0.0004023800000000, -0.0010556500000000 ] - [ -0.0001405700000000, 0.0004420200000000, -0.0010650700000000 ] - [ -0.0002551900000000, -0.0002975500000000, 0.0014798300000000 ] - [ -0.0001167000000000, -0.0003964400000000, 0.0011572800000000 ] - [ -0.0000699700000000, 0.0004688900000000, -0.0003297300000000 ] - [ 0.0001732600000000, 0.0004394900000000, 0.0002178900000000 ] - [ -0.1641193500000000, 0.0400593200000000, 0.1482027700000000 ] - [ 0.0018004800000000, -0.0003876400000000, 0.0014899800000000 ] - [ -0.0001650200000000, 0.0015224700000000, 0.0024236700000000 ] - [ 0.0008474200000000, 0.0005061300000000, 0.0013372700000000 ] - [ 0.0004833600000000, -0.0003770500000000, -0.0011184800000000 ] - [ 0.0003235300000000, -0.0003575200000000, -0.0010562100000000 ] - [ -0.0019211300000000, 0.0010413400000000, 0.0016963700000000 ] - [ 0.0007084200000000, 0.0003723800000000, 0.0003801000000000 ] - [ -0.0002242100000000, -0.0000202900000000, -0.0002007100000000 ] - [ -0.0002464600000000, -0.0000883300000000, -0.0000546300000000 ] - [ -0.0002642000000000, -0.0001899800000000, -0.0009262200000000 ] - [ -0.0003371200000000, -0.0002400900000000, -0.0007668600000000 ] - [ -0.0013043900000000, 0.0006559300000000, 0.0028174400000000 ] - [ 0.0022597800000000, -0.0028015400000000, 0.0005949300000000 ] - [ 0.0000253000000000, 0.0004046200000000, -0.0008114200000000 ] - [ 0.0002369400000000, 0.0000217700000000, -0.0001736300000000 ] - [ 0.0108246500000000, 0.0018235100000000, 0.0012089100000000 ] - [ 0.0026126300000000, -0.0004698500000000, 0.0042681000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.1545039400000000, 0.0401734200000000, 0.1519405000000000 ] - [ 0.0006591500000000, 0.0000216600000000, -0.0001731000000000 ] - [ 0.0000799900000000, -0.0000592100000000, -0.0006249400000000 ] - [ 0.0000257700000000, -0.0000273800000000, -0.0004366200000000 ] - [ 0.0001884500000000, -0.0000389600000000, 0.0000200800000000 ] - [ 0.0001893600000000, 0.0000386400000000, 0.0000208400000000 ] - [ 0.0001673800000000, -0.0000045500000000, 0.0000920800000000 ] - [ 0.0002018800000000, -0.0000228900000000, 0.0001205700000000 ] - [ 0.0000333100000000, -0.0000406700000000, -0.0004147000000000 ] - [ 0.0000171900000000, -0.0000262500000000, -0.0004357400000000 ] - [ -0.0000602200000000, 0.0001440900000000, 0.0006380100000000 ] - [ 0.0001006500000000, 0.0000463700000000, 0.0004783500000000 ] - [ -0.0003156500000000, -0.0000676300000000, 0.0000389900000000 ] - [ -0.0002338100000000, -0.0000274100000000, 0.0000379900000000 ] - [ 0.0010102800000000, -0.0010412700000000, 0.0055725200000000 ] - [ 0.0015735300000000, 0.0005343200000000, 0.0055173800000000 ] - [ 0.0008688000000000, -0.0044251700000000, -0.0065615700000000 ] - [ -0.0005974900000000, 0.0004908700000000, 0.0006262000000000 ] - [ -0.0007575000000000, 0.0001133000000000, -0.0009593400000000 ] - [ 0.0005886900000000, 0.0002829100000000, -0.0007911100000000 ] - [ 0.0002927400000000, -0.0007979000000000, 0.0001670400000000 ] - [ 0.0000179900000000, -0.0004255000000000, 0.0003526700000000 ] - [ 0.0008598700000000, 0.0014733500000000, 0.0018166600000000 ] - [ 0.0005851100000000, 0.0005234500000000, 0.0014385700000000 ] - [ -0.0001045400000000, 0.0002484000000000, -0.0001369200000000 ] - [ 0.0001450100000000, 0.0003021100000000, -0.0001534700000000 ] - [ -0.0001776400000000, 0.0003545600000000, -0.0002014800000000 ] - [ 0.0001932800000000, -0.0000056600000000, -0.0000171100000000 ] - [ -0.0011031400000000, -0.0004919200000000, -0.0023636200000000 ] - [ 0.0001738500000000, 0.0003135500000000, -0.0009341100000000 ] - [ 0.0087886300000000, 0.0015962800000000, -0.0116741500000000 ] - [ -0.0004557300000000, -0.0010010100000000, 0.0009932000000000 ] - [ 0.0003463000000000, -0.0005551300000000, -0.0011893300000000 ] - [ 0.0005575100000000, -0.0004217200000000, -0.0008006300000000 ] - [ -0.0001124000000000, 0.0092228800000000, 0.0021638900000000 ] - [ 0.0003831900000000, -0.0003011900000000, 0.0010998100000000 ] - [ -0.0004340600000000, -0.0004766500000000, -0.0003133200000000 ] - [ -0.0003724600000000, -0.0004414600000000, -0.0002248600000000 ] - [ -0.0005372800000000, -0.0001172300000000, -0.0009716800000000 ] - [ -0.0004134800000000, -0.0003642100000000, -0.0007284700000000 ] - [ 0.0011952500000000, -0.0068044900000000, 0.0036989400000000 ] - [ -0.0001814400000000, 0.0013460000000000, 0.0016107100000000 ] - [ 0.0001831400000000, -0.0002160100000000, -0.0004063100000000 ] - [ 0.0005744000000000, -0.0001337000000000, -0.0004381800000000 ] - [ -0.0000354700000000, 0.0003048000000000, -0.0005491600000000 ] - [ 0.0002204400000000, 0.0002341200000000, -0.0005641300000000 ] - [ 0.0003971300000000, -0.0007714300000000, 0.0018524300000000 ] - [ 0.0002703000000000, 0.0002587600000000, 0.0005838400000000 ] - [ -0.0036817500000000, 0.0038165100000000, 0.0029542500000000 ] - [ 0.0018689900000000, 0.0005988000000000, 0.0010490600000000 ] - [ -0.0030058900000000, -0.0019413300000000, -0.0002256900000000 ] - [ 0.0012668400000000, -0.0012460600000000, 0.0002948400000000 ] - [ 0.0003081700000000, 0.0011526900000000, -0.0010717500000000 ] - [ -0.0003829800000000, 0.0001658200000000, 0.0002757700000000 ] - [ -0.0016956200000000, -0.0007734900000000, 0.0010895800000000 ] - [ 0.0011562300000000, -0.0004534700000000, -0.0003543100000000 ] - [ 0.0002136400000000, -0.0001116000000000, -0.0012175400000000 ] - [ -0.0000851800000000, -0.0001402400000000, -0.0010486100000000 ] - [ 0.0002113700000000, -0.0000036900000000, 0.0001465900000000 ] - [ 0.0002392900000000, 0.0000199900000000, 0.0003931300000000 ] - [ -0.0008863400000000, 0.0008776900000000, -0.0016545200000000 ] - [ 0.0014802800000000, 0.0005563000000000, -0.0006262500000000 ] - [ 0.0004617200000000, -0.0004571900000000, -0.0017716100000000 ] - [ -0.0002065200000000, -0.0005606700000000, -0.0013701800000000 ] - [ 0.0010035200000000, 0.0005981400000000, -0.0019595900000000 ] - [ -0.0000063400000000, 0.0009075400000000, -0.0014450800000000 ] - [ 0.0002455000000000, -0.0002518100000000, 0.0008926100000000 ] - [ -0.0005366600000000, -0.0003640900000000, 0.0011773800000000 ] - [ 0.0005992300000000, 0.0016821200000000, 0.0006310900000000 ] - [ -0.0006967600000000, -0.0001184600000000, 0.0004225600000000 ] - [ 0.0002091900000000, -0.0001068000000000, -0.0001544000000000 ] - [ -0.0000487900000000, 0.0000035300000000, -0.0001408900000000 ] - [ 0.0001028500000000, 0.0000221500000000, 0.0008167700000000 ] - [ -0.0000337600000000, -0.0000407100000000, 0.0006794700000000 ] - [ -0.0006174200000000, -0.0017851300000000, -0.0002597200000000 ] - [ 0.0007111800000000, 0.0001032900000000, -0.0006207200000000 ] - [ -0.0000905100000000, 0.0004797600000000, 0.0005395000000000 ] - [ -0.0000510900000000, 0.0001801900000000, -0.0000898300000000 ] - [ -0.0017769600000000, -0.0019206200000000, 0.0005672400000000 ] - [ 0.0014714300000000, -0.0002600500000000, -0.0003902400000000 ] - [ 0.0014044800000000, 0.0005553700000000, 0.0001479500000000 ] - [ -0.0012764400000000, 0.0019154100000000, 0.0007896600000000 ] - [ 0.0005634200000000, -0.0007177100000000, 0.0024154200000000 ] - [ 0.0002367200000000, -0.0005015100000000, 0.0001524200000000 ] - [ -0.0000083500000000, 0.0003529000000000, 0.0001102400000000 ] - [ -0.0005627900000000, 0.0005950200000000, 0.0005545200000000 ] - [ -0.0004607300000000, -0.0001579900000000, 0.0002344000000000 ] - [ -0.0004315600000000, -0.0002273900000000, 0.0000306700000000 ] - [ 0.0010998300000000, 0.0025887000000000, -0.0002978500000000 ] - [ -0.0007217600000000, 0.0001559000000000, -0.0009425900000000 ] - [ -0.0002888100000000, 0.0000253700000000, 0.0001874700000000 ] - [ -0.0008481200000000, 0.0000187200000000, 0.0001331500000000 ] - [ 0.0003011800000000, 0.0005144500000000, -0.0002776500000000 ] - [ 0.0010659000000000, 0.0001559200000000, 0.0003101800000000 ] - [ 0.0031588300000000, -0.0030586500000000, 0.0029792100000000 ] - [ -0.0001963200000000, 0.0004635600000000, 0.0002384200000000 ] - [ -0.0004069600000000, -0.0004503500000000, 0.0004254100000000 ] - [ -0.0003834500000000, -0.0003535500000000, 0.0002400400000000 ] - [ 0.0002341500000000, 0.0006065500000000, 0.0000403400000000 ] - [ 0.0000903400000000, 0.0005079500000000, -0.0000610700000000 ] - [ -0.0002140400000000, -0.0004443500000000, -0.0013340700000000 ] - [ -0.0001885500000000, -0.0003966200000000, -0.0011980000000000 ] - [ -0.0001363200000000, 0.0003613400000000, 0.0011226600000000 ] - [ -0.0002283800000000, 0.0003704200000000, 0.0010478400000000 ] - [ -0.0000950500000000, 0.0003868600000000, -0.0003196700000000 ] - [ -0.0001953500000000, 0.0003456300000000, -0.0003096200000000 ] - [ -0.0000751900000000, -0.0004908000000000, -0.0001085200000000 ] - [ -0.0002223900000000, -0.0003929300000000, 0.0002160500000000 ] - [ 0.0004047000000000, 0.0003192200000000, 0.0017054100000000 ] - [ 0.0001590500000000, 0.0003458800000000, 0.0011669100000000 ] - [ 0.1560112500000000, -0.0386271000000000, -0.1471970700000000 ] - [ -0.0014987100000000, -0.0004022500000000, -0.0028946500000000 ] - [ 0.0007282700000000, -0.0012522800000000, -0.0017058800000000 ] - [ -0.0003194900000000, -0.0002316400000000, -0.0006430100000000 ] - [ 0.0000583400000000, 0.0001071400000000, 0.0004279400000000 ] - [ 0.0002157800000000, 0.0000784900000000, 0.0003563200000000 ] - [ 0.0013984400000000, -0.0007160900000000, -0.0024636700000000 ] - [ -0.0012666600000000, -0.0000980100000000, -0.0010894600000000 ] - [ -0.0003170400000000, -0.0002580900000000, 0.0009071500000000 ] - [ -0.0002953900000000, -0.0001907500000000, 0.0007610600000000 ] - [ -0.0002746400000000, -0.0000862600000000, 0.0002266100000000 ] - [ -0.0002064400000000, -0.0000384500000000, 0.0000657600000000 ] - [ 0.0007754700000000, -0.0004003300000000, -0.0021335100000000 ] - [ -0.0028314800000000, 0.0031059900000000, 0.0000965200000000 ] - [ 0.0005203800000000, -0.0006903600000000, 0.0015258300000000 ] - [ 0.0003032800000000, -0.0003021400000000, 0.0008819500000000 ] - [ -0.0107300500000000, -0.0026225600000000, 0.0000277600000000 ] - [ -0.0022884900000000, -0.0003149500000000, -0.0028950800000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023099900000000, -0.0014003100000000, -0.0011912100000000 ] - [ 0.0009245300000000, 0.0004616300000000, 0.0002736800000000 ] - [ -0.0007279100000000, 0.0002570200000000, 0.0007772800000000 ] - [ 0.0010628400000000, 0.0001756800000000, -0.0004971800000000 ] - [ 0.0007080900000000, 0.0002641500000000, -0.0001385600000000 ] - [ -0.0009064600000000, -0.0004592700000000, -0.0005030300000000 ] - [ 0.0000870400000000, -0.0002196700000000, 0.0004340800000000 ] - [ 0.0001673600000000, -0.0000761700000000, 0.0001849500000000 ] - [ 0.0003681000000000, -0.0000323300000000, -0.0001112200000000 ] - [ -0.0002092900000000, -0.0001262000000000, -0.0003641900000000 ] - [ 0.0002522900000000, 0.0004100600000000, 0.0000362200000000 ] - [ 0.0003182900000000, -0.0002712000000000, 0.0003134600000000 ] - [ -0.0013479900000000, 0.0000912900000000, -0.0004220300000000 ] - [ 0.0008961100000000, -0.0000058900000000, 0.0009137900000000 ] - [ -0.0005098300000000, 0.0072185400000000, 0.0092841800000000 ] - [ 0.0007112800000000, -0.0003513100000000, -0.0001274300000000 ] - [ -0.1799466100000000, 0.0092542000000000, -0.0079189300000000 ] - [ 0.0102950600000000, 0.0008379600000000, -0.0015821900000000 ] - [ 0.0098307700000000, -0.0024228400000000, 0.0109153200000000 ] - [ 0.0098755800000000, 0.0095957300000000, -0.0169188500000000 ] - [ 0.0002343100000000, 0.0000152400000000, -0.0000604400000000 ] - [ -0.0000830900000000, -0.0005007400000000, 0.0007064400000000 ] - [ 0.0005771000000000, 0.0011978500000000, -0.0025364200000000 ] - [ 0.0018805900000000, -0.0007443300000000, 0.0047564000000000 ] - [ 0.0009770700000000, 0.0004735000000000, 0.0002226600000000 ] - [ -0.0007153800000000, -0.0005960300000000, -0.0001027000000000 ] - [ -0.0012029600000000, 0.0004724300000000, 0.0001136100000000 ] - [ 0.0009524200000000, -0.0007010700000000, -0.0003385200000000 ] - [ -0.0006065900000000, 0.0003994100000000, -0.0000141600000000 ] - [ 0.0004021200000000, 0.0004146400000000, -0.0001335400000000 ] - [ 0.0000231900000000, -0.0001653300000000, -0.0001237300000000 ] - [ 0.0000198800000000, -0.0003220800000000, 0.0010420900000000 ] - [ -0.0007957100000000, -0.0006723200000000, 0.0012899300000000 ] - [ 0.0010860000000000, -0.0003341500000000, -0.0003789200000000 ] - [ -0.0021050800000000, 0.0019868000000000, -0.0015740700000000 ] - [ 0.0007208000000000, 0.0005953200000000, -0.0002336800000000 ] - [ 0.0004250800000000, 0.0011056700000000, 0.0014312900000000 ] - [ -0.0008592200000000, -0.0024622100000000, -0.0020099800000000 ] - [ -0.0010682700000000, -0.0001216700000000, -0.0003498800000000 ] - [ 0.0001893900000000, -0.0004717000000000, -0.0004184600000000 ] - [ -0.0001184600000000, 0.0001339700000000, -0.0002126000000000 ] - [ -0.0007660200000000, 0.0009313400000000, 0.0007314200000000 ] - [ 0.0020816200000000, -0.0012215700000000, 0.0011542600000000 ] - [ 0.0006801000000000, 0.0001578000000000, -0.0002815900000000 ] - [ -0.0002660800000000, 0.0000622200000000, 0.0000807000000000 ] - [ 0.0003499600000000, 0.0001912900000000, -0.0001043500000000 ] - [ -0.0136412300000000, 0.0029332200000000, -0.0057922200000000 ] - [ 0.0061939000000000, -0.0013563900000000, 0.0020658800000000 ] - [ -0.0030092000000000, -0.0009497200000000, -0.0000597200000000 ] - [ 0.0016768700000000, 0.0005886500000000, 0.0013722700000000 ] - [ 0.0260180000000000, 0.0120012100000000, -0.0076457100000000 ] - [ 0.0251412700000000, -0.0235888500000000, 0.0203895400000000 ] - [ -0.0172790700000000, -0.0069111800000000, 0.0051609300000000 ] - [ 0.0043591200000000, 0.0019000100000000, -0.0012304000000000 ] - [ -0.0006570500000000, 0.0003349000000000, 0.0010144800000000 ] - [ 0.0008033700000000, 0.0001222400000000, 0.0007974400000000 ] - [ 0.0006380600000000, 0.0000221800000000, -0.0004949800000000 ] - [ -0.0003898900000000, -0.0002880100000000, -0.0009207000000000 ] - [ -0.0031307800000000, 0.0001146900000000, 0.0016878400000000 ] - [ 0.0029110500000000, -0.0004481500000000, 0.0002044100000000 ] - [ 0.0015996100000000, -0.0006736900000000, -0.0009853800000000 ] - [ -0.0006333400000000, 0.0011776300000000, -0.0009339800000000 ] - [ 0.0000819300000000, 0.0001004200000000, -0.0001634300000000 ] - [ -0.0001405300000000, 0.0002264300000000, -0.0005841900000000 ] - [ -0.0068286800000000, -0.0029437700000000, 0.0044455100000000 ] - [ 0.0043124100000000, 0.0086732600000000, -0.0106858300000000 ] - [ -0.0041107700000000, 0.0007775200000000, -0.0002957000000000 ] - [ 0.0083298200000000, -0.0024525000000000, 0.0034662000000000 ] - [ 0.0004358800000000, 0.0000124600000000, 0.0005774500000000 ] - [ -0.0003447400000000, -0.0000764700000000, 0.0001830200000000 ] - [ 0.0005176900000000, 0.0000821200000000, -0.0004458300000000 ] - [ -0.0003650600000000, 0.0000008200000000, -0.0004521900000000 ] - [ 0.0008881200000000, -0.0011832000000000, -0.0006619200000000 ] - [ -0.0012919500000000, 0.0014231300000000, 0.0013437100000000 ] - [ 0.0012919000000000, -0.0007188500000000, -0.0002866000000000 ] - [ -0.0010691700000000, 0.0001350300000000, -0.0002871600000000 ] - [ 0.0000463700000000, -0.0001948300000000, -0.0010308200000000 ] - [ -0.0002420200000000, -0.0001299000000000, -0.0004890600000000 ] - [ -0.0012321000000000, 0.0000755700000000, 0.0010628500000000 ] - [ 0.0015139000000000, -0.0000530900000000, -0.0008333200000000 ] - [ -0.0099204600000000, 0.0007808300000000, -0.0016367800000000 ] - [ 0.0584260300000000, -0.0100880300000000, -0.0160819200000000 ] - [ 0.0394733900000000, -0.0086451600000000, 0.0174316100000000 ] - [ -0.0060292700000000, -0.0034714400000000, 0.0028144700000000 ] - [ -0.0000533700000000, 0.0003207500000000, -0.0001800900000000 ] - [ -0.0007711000000000, 0.0001436400000000, 0.0000479700000000 ] - [ -0.0004588800000000, -0.0003326700000000, -0.0001606200000000 ] - [ -0.0004549300000000, -0.0001520800000000, -0.0001749200000000 ] - [ 0.0307162600000000, 0.0126462000000000, -0.0009803300000000 ] - [ -0.0152729900000000, 0.0032657500000000, -0.0042447800000000 ] - [ -0.0006147700000000, 0.0003260100000000, 0.0000504800000000 ] - [ -0.0004374600000000, 0.0003612100000000, 0.0000605600000000 ] - [ 0.0000845300000000, -0.0004933600000000, -0.0002324600000000 ] - [ 0.0006532800000000, -0.0004016200000000, -0.0004469400000000 ] - [ 0.0009459700000000, 0.0004560900000000, 0.0003738900000000 ] - [ -0.0000618200000000, 0.0001997000000000, -0.0002483200000000 ] - [ 0.0010150300000000, -0.0002203600000000, 0.0001762400000000 ] - [ -0.0017062000000000, 0.0000648900000000, -0.0000461000000000 ] - [ -0.0009597500000000, -0.0008524400000000, -0.0036580000000000 ] - [ -0.0011612500000000, 0.0003281800000000, 0.0040765900000000 ] - [ -0.0005730700000000, -0.0010722100000000, -0.0001714000000000 ] - [ 0.0001844100000000, 0.0010084600000000, -0.0016671900000000 ] - [ 0.0001799100000000, 0.0009893500000000, 0.0001625100000000 ] - [ -0.0004618100000000, 0.0004202200000000, 0.0006523500000000 ] - [ -0.0007057600000000, 0.0007479100000000, -0.0009127300000000 ] - [ 0.0001578400000000, 0.0004944400000000, -0.0004083100000000 ] - [ 0.0021009200000000, -0.0028095900000000, 0.0017956100000000 ] - [ -0.0015450300000000, 0.0003252800000000, 0.0004010800000000 ] - [ 0.0014034900000000, 0.0001520200000000, 0.0006408100000000 ] - [ -0.0011579700000000, 0.0003390200000000, 0.0007642700000000 ] - [ 0.0014113000000000, 0.0001191700000000, -0.0008119400000000 ] - [ 0.0004333200000000, -0.0010920600000000, -0.0012972600000000 ] - [ 0.0026175000000000, 0.0001633100000000, 0.0036160200000000 ] - [ -0.0017230500000000, 0.0000190500000000, -0.0012299300000000 ] - [ -0.0002579000000000, -0.0000832300000000, -0.0008861200000000 ] - [ 0.0008237800000000, -0.0003817300000000, -0.0002517900000000 ] - [ -0.0000147200000000, 0.0005374300000000, 0.0005916800000000 ] - [ -0.0004168200000000, -0.0006584900000000, -0.0006098500000000 ] - [ 0.0014030500000000, 0.0006297500000000, 0.0005491000000000 ] - [ -0.0016734500000000, -0.0006056300000000, 0.0005529600000000 ] - [ -0.0002330700000000, -0.0004697900000000, -0.0008672700000000 ] - [ -0.0002935200000000, 0.0003115600000000, 0.0002920900000000 ] - [ -0.0000694500000000, -0.0004887000000000, 0.0000195100000000 ] - [ -0.0008161000000000, 0.0001696200000000, 0.0003962200000000 ] - [ 0.0011812300000000, 0.0040800100000000, -0.0049378400000000 ] - [ -0.0006630000000000, -0.0006056300000000, 0.0009039200000000 ] - [ 0.0236228000000000, -0.0076232700000000, -0.0006215800000000 ] - [ -0.0022728700000000, -0.0006106300000000, 0.0008882700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0021332000000000, 0.0014620000000000, 0.0006564100000000 ] - [ -0.0011363600000000, -0.0003966800000000, -0.0007972400000000 ] - [ 0.0005218500000000, -0.0003166400000000, -0.0013049700000000 ] - [ -0.0012681100000000, -0.0002373900000000, -0.0000380000000000 ] - [ -0.0004962300000000, -0.0002012100000000, -0.0003935100000000 ] - [ 0.0011122800000000, 0.0005184200000000, -0.0000308000000000 ] - [ 0.0001243800000000, 0.0001553600000000, 0.0000993300000000 ] - [ 0.0000421000000000, 0.0000134700000000, 0.0003479300000000 ] - [ -0.0001576700000000, -0.0000303100000000, -0.0004222900000000 ] - [ 0.0004170200000000, 0.0000629700000000, -0.0001700600000000 ] - [ -0.0000417900000000, -0.0003450300000000, 0.0004967600000000 ] - [ -0.0001087600000000, 0.0003328200000000, 0.0002210300000000 ] - [ 0.0011332400000000, -0.0001537000000000, 0.0009546800000000 ] - [ -0.0011039100000000, -0.0000570400000000, -0.0003805300000000 ] - [ 0.0002379800000000, -0.0071606600000000, -0.0086645200000000 ] - [ -0.0009190100000000, 0.0004140800000000, 0.0006715300000000 ] - [ 0.1757687800000000, -0.0067336100000000, 0.0097350900000000 ] - [ -0.0104482700000000, -0.0013040400000000, 0.0012026200000000 ] - [ -0.0099690600000000, 0.0029463900000000, -0.0106792500000000 ] - [ -0.0099243200000000, -0.0091153500000000, 0.0171986400000000 ] - [ -0.0001057200000000, -0.0004991100000000, 0.0004516400000000 ] - [ 0.0002056600000000, 0.0000148200000000, -0.0003131400000000 ] - [ 0.0002975700000000, -0.0004929500000000, 0.0030736100000000 ] - [ -0.0010056000000000, 0.0014451500000000, -0.0041917900000000 ] - [ -0.0008458900000000, 0.0000085300000000, 0.0001692400000000 ] - [ 0.0008365700000000, 0.0010751600000000, 0.0004955300000000 ] - [ 0.0013321600000000, -0.0009587700000000, -0.0005039700000000 ] - [ -0.0008272500000000, 0.0002169100000000, -0.0000541100000000 ] - [ 0.0004784800000000, 0.0000831900000000, -0.0003792500000000 ] - [ -0.0005270900000000, 0.0000690700000000, -0.0002600200000000 ] - [ -0.0001458300000000, -0.0003170400000000, 0.0005153500000000 ] - [ -0.0001491400000000, -0.0001585600000000, -0.0006511600000000 ] - [ 0.0016578000000000, -0.0000329100000000, -0.0018217100000000 ] - [ -0.0002147300000000, -0.0003699200000000, -0.0001656800000000 ] - [ 0.0012704200000000, -0.0013366700000000, 0.0010228000000000 ] - [ -0.0015912800000000, 0.0001219200000000, -0.0003015700000000 ] - [ -0.0012878900000000, -0.0018130200000000, -0.0008943400000000 ] - [ -0.0000151100000000, 0.0017510300000000, 0.0025448200000000 ] - [ 0.0002001900000000, -0.0005827900000000, -0.0001890600000000 ] - [ -0.0010576700000000, -0.0002344300000000, -0.0001243000000000 ] - [ -0.0007440000000000, 0.0005723300000000, 0.0007555900000000 ] - [ -0.0001193200000000, -0.0002289100000000, -0.0001936400000000 ] - [ -0.0011947200000000, 0.0005155100000000, -0.0006159500000000 ] - [ 0.0001878400000000, -0.0008570700000000, 0.0008149100000000 ] - [ 0.0003930300000000, 0.0004178900000000, -0.0004735700000000 ] - [ -0.0002236400000000, 0.0002908100000000, -0.0002886000000000 ] - [ 0.0144672400000000, -0.0021736800000000, 0.0052269500000000 ] - [ -0.0053120700000000, 0.0020552100000000, -0.0025887500000000 ] - [ 0.0027175100000000, 0.0010947600000000, 0.0014543800000000 ] - [ -0.0019558500000000, -0.0004457700000000, 0.0000347400000000 ] - [ -0.0263207500000000, -0.0121643600000000, 0.0063710000000000 ] - [ -0.0251679700000000, 0.0235629900000000, -0.0217941700000000 ] - [ 0.0168708400000000, 0.0067004800000000, -0.0036658100000000 ] - [ -0.0046349200000000, -0.0020216300000000, 0.0026149300000000 ] - [ 0.0009507900000000, -0.0002018500000000, 0.0003748400000000 ] - [ -0.0005219700000000, 0.0000188400000000, 0.0006052400000000 ] - [ -0.0003518900000000, -0.0001638400000000, -0.0009087700000000 ] - [ 0.0006695000000000, 0.0001461900000000, -0.0004836800000000 ] - [ 0.0034134700000000, -0.0002466800000000, -0.0002817600000000 ] - [ -0.0026256900000000, 0.0003037300000000, 0.0011948300000000 ] - [ -0.0013074900000000, 0.0008192900000000, -0.0004180100000000 ] - [ 0.0008932100000000, -0.0010343900000000, -0.0004675300000000 ] - [ -0.0003604000000000, -0.0002407200000000, -0.0012378000000000 ] - [ -0.0001453600000000, -0.0003677100000000, -0.0008189000000000 ] - [ 0.0073091200000000, 0.0032393800000000, -0.0051374800000000 ] - [ -0.0037537400000000, -0.0083581200000000, 0.0099242800000000 ] - [ 0.0039928600000000, -0.0008180300000000, 0.0012105100000000 ] - [ -0.0083927600000000, 0.0024016200000000, -0.0025408500000000 ] - [ -0.0003427000000000, 0.0000194600000000, 0.0003250900000000 ] - [ 0.0004481500000000, 0.0001079100000000, 0.0007184600000000 ] - [ -0.0004158000000000, -0.0001115900000000, -0.0004555600000000 ] - [ 0.0004629500000000, -0.0000304200000000, -0.0004482700000000 ] - [ -0.0007928700000000, 0.0011521600000000, 0.0015609600000000 ] - [ 0.0013915600000000, -0.0014492900000000, -0.0004398200000000 ] - [ -0.0011781500000000, 0.0007685500000000, -0.0006189000000000 ] - [ 0.0011641700000000, -0.0001079500000000, -0.0006154600000000 ] - [ -0.0001476200000000, 0.0001636200000000, 0.0001275000000000 ] - [ 0.0001441500000000, 0.0000994000000000, -0.0004107600000000 ] - [ 0.0011284600000000, -0.0000457300000000, -0.0001611900000000 ] - [ -0.0016056800000000, 0.0000798800000000, 0.0017297700000000 ] - [ 0.0107826600000000, -0.0001613200000000, 0.0014048700000000 ] - [ -0.0529813100000000, 0.0090239600000000, 0.0145029000000000 ] - [ -0.0387109000000000, 0.0084966100000000, -0.0179664100000000 ] - [ 0.0068630900000000, 0.0028974300000000, -0.0025808400000000 ] - [ -0.0007881200000000, 0.0002480000000000, 0.0004014400000000 ] - [ -0.0000727100000000, 0.0004191500000000, 0.0001665200000000 ] - [ -0.0003858800000000, -0.0002288100000000, -0.0000527200000000 ] - [ -0.0003869400000000, -0.0004100200000000, -0.0000389900000000 ] - [ -0.0314450500000000, -0.0137952200000000, 0.0003712100000000 ] - [ 0.0151912600000000, -0.0032350500000000, 0.0033744700000000 ] - [ -0.0002332700000000, 0.0002369200000000, -0.0002641000000000 ] - [ -0.0003985400000000, 0.0002047700000000, -0.0002780300000000 ] - [ 0.0007560400000000, -0.0000705400000000, 0.0000178000000000 ] - [ 0.0001916700000000, -0.0001614600000000, 0.0002329800000000 ] - [ -0.0001035300000000, 0.0001067700000000, -0.0001559900000000 ] - [ 0.0009051900000000, 0.0003619500000000, 0.0004625300000000 ] - [ -0.0018548000000000, -0.0003421100000000, 0.0000374800000000 ] - [ 0.0008606200000000, -0.0006251800000000, 0.0002610000000000 ] - [ 0.0012786400000000, 0.0016330600000000, 0.0022851400000000 ] - [ 0.0014883100000000, 0.0004644300000000, -0.0054367500000000 ] - [ 0.0002348100000000, 0.0002834300000000, -0.0012075800000000 ] - [ -0.0005172400000000, -0.0017893400000000, 0.0002829300000000 ] - [ -0.0005142100000000, -0.0001960500000000, 0.0012135100000000 ] - [ 0.0001262900000000, 0.0003680900000000, 0.0007272500000000 ] - [ 0.0003665000000000, 0.0000415600000000, -0.0004644500000000 ] - [ -0.0004902000000000, 0.0002932800000000, -0.0009686800000000 ] - [ -0.0024266500000000, 0.0020170200000000, -0.0004161400000000 ] - [ 0.0012074400000000, -0.0011103600000000, 0.0009743800000000 ] - [ -0.0010662700000000, 0.0006358200000000, 0.0007377200000000 ] - [ 0.0014904000000000, 0.0004497900000000, 0.0006163500000000 ] - [ -0.0010995100000000, -0.0009075600000000, -0.0005646100000000 ] - [ -0.0000775400000000, 0.0002988500000000, -0.0000814200000000 ] - [ -0.0020734100000000, 0.0001112600000000, -0.0029079500000000 ] - [ 0.0022573300000000, 0.0002581600000000, 0.0019272800000000 ] - [ 0.0007943500000000, -0.0001947700000000, 0.0001847100000000 ] - [ -0.0002791600000000, 0.0001030600000000, -0.0004482700000000 ] - [ -0.0005400500000000, -0.0002622100000000, -0.0012991900000000 ] - [ -0.0001134000000000, 0.0009301000000000, -0.0000962100000000 ] - [ -0.0019399700000000, -0.0009094600000000, 0.0001523400000000 ] - [ 0.0011302800000000, 0.0003289100000000, 0.0001537200000000 ] - [ -0.0003097800000000, 0.0001920500000000, 0.0001643200000000 ] - [ -0.0002458400000000, -0.0005878000000000, -0.0009925700000000 ] - [ -0.0004712100000000, 0.0007957900000000, 0.0007081000000000 ] - [ 0.0002736000000000, 0.0001066600000000, 0.0003038400000000 ] - [ -0.0006304700000000, -0.0043195800000000, 0.0055945600000000 ] - [ 0.0012057000000000, 0.0003210900000000, -0.0001913000000000 ] - [ -0.0232730300000000, 0.0065612300000000, 0.0015759600000000 ] - [ 0.0026123100000000, -0.0001880500000000, 0.0004724100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0066669800000000, -0.0015186100000000, 0.0038815500000000 ] - [ 0.0007902700000000, -0.0006034800000000, -0.0009961700000000 ] - [ -0.0002523300000000, -0.0008317100000000, -0.0010036300000000 ] - [ -0.0003291200000000, -0.0002157000000000, -0.0001958200000000 ] - [ 0.0001329400000000, 0.0006816900000000, -0.0005018600000000 ] - [ -0.0004185600000000, 0.0008729500000000, -0.0008583500000000 ] - [ -0.0000237300000000, 0.0004286900000000, 0.0002581500000000 ] - [ 0.0002504700000000, 0.0001252300000000, 0.0002057500000000 ] - [ 0.0000820200000000, 0.0000725700000000, -0.0002731900000000 ] - [ 0.0001377300000000, 0.0003464100000000, -0.0002036200000000 ] - [ 0.0004992700000000, 0.0007674800000000, -0.0002862000000000 ] - [ 0.0000420600000000, 0.0004802400000000, 0.0000836200000000 ] - [ 0.0003442700000000, -0.0005375000000000, 0.0003943000000000 ] - [ -0.0002885200000000, -0.0001633000000000, 0.0002257100000000 ] - [ 0.0047807900000000, -0.0033058000000000, 0.0021039100000000 ] - [ -0.0008805600000000, -0.0006775800000000, -0.0004884400000000 ] - [ 0.0091567300000000, -0.1613032800000000, 0.0142302900000000 ] - [ 0.0010022800000000, -0.0039076900000000, -0.0006297900000000 ] - [ -0.0093941200000000, -0.0084230100000000, 0.0022874100000000 ] - [ 0.0026016300000000, -0.0084588100000000, 0.0046111600000000 ] - [ -0.0001938900000000, 0.0013688900000000, -0.0004393700000000 ] - [ 0.0003202300000000, 0.0013162100000000, -0.0003936100000000 ] - [ 0.0009384900000000, 0.0016421800000000, -0.0041502900000000 ] - [ -0.0004593900000000, 0.0009915800000000, -0.0038234300000000 ] - [ 0.0002922500000000, 0.0027050000000000, 0.0001128400000000 ] - [ -0.0007681200000000, 0.0024549600000000, 0.0002727300000000 ] - [ -0.0006582800000000, 0.0050693300000000, 0.0001199500000000 ] - [ 0.0005245000000000, 0.0019270900000000, 0.0002019400000000 ] - [ -0.0002214300000000, -0.0007421500000000, -0.0005377000000000 ] - [ -0.0002355400000000, -0.0005746800000000, -0.0003598500000000 ] - [ -0.0001452000000000, -0.0027190900000000, 0.0008563300000000 ] - [ 0.0000128700000000, -0.0027197000000000, 0.0011325100000000 ] - [ 0.0009550500000000, 0.0004636400000000, -0.0023949000000000 ] - [ 0.0002750500000000, -0.0000280900000000, -0.0004665600000000 ] - [ -0.0020592900000000, 0.0141773900000000, 0.0060810600000000 ] - [ 0.0003677500000000, -0.0004016200000000, -0.0003738300000000 ] - [ 0.0000727600000000, -0.0015154100000000, 0.0019561600000000 ] - [ -0.0013772000000000, -0.0002993900000000, 0.0015585700000000 ] - [ -0.0001991800000000, -0.0010214100000000, 0.0007534600000000 ] - [ -0.0004771600000000, -0.0006011000000000, 0.0001051100000000 ] - [ -0.0016941500000000, 0.0012311000000000, 0.0015992700000000 ] - [ 0.0013351700000000, 0.0019715900000000, 0.0017940900000000 ] - [ -0.0020513400000000, 0.0009629500000000, -0.0005095800000000 ] - [ 0.0022070300000000, 0.0017211300000000, -0.0016283200000000 ] - [ -0.0001146200000000, 0.0012015300000000, -0.0002382100000000 ] - [ 0.0000134300000000, 0.0008402000000000, -0.0002487300000000 ] - [ -0.0029691300000000, 0.0147132800000000, -0.0143982700000000 ] - [ 0.0028542800000000, 0.0020579100000000, -0.0015555500000000 ] - [ -0.0015243600000000, -0.0040120700000000, -0.0022685300000000 ] - [ 0.0001512700000000, -0.0016778400000000, -0.0013395700000000 ] - [ 0.0300868300000000, -0.0043706400000000, 0.0000180400000000 ] - [ -0.0142529600000000, 0.0042528000000000, -0.0020420100000000 ] - [ 0.0036458600000000, 0.0128343600000000, -0.0164791100000000 ] - [ -0.0016533600000000, -0.0018308200000000, 0.0023362400000000 ] - [ -0.0010121700000000, 0.0022187700000000, 0.0028912200000000 ] - [ 0.0004860300000000, 0.0009862100000000, 0.0013459300000000 ] - [ 0.0001479000000000, 0.0003199300000000, -0.0005721300000000 ] - [ 0.0001594100000000, 0.0003150000000000, -0.0004934600000000 ] - [ -0.0006843100000000, 0.0026407400000000, 0.0031398500000000 ] - [ -0.0001472200000000, 0.0004222000000000, 0.0012493400000000 ] - [ -0.0019590400000000, 0.0031314100000000, -0.0030885700000000 ] - [ 0.0040351000000000, 0.0028029700000000, -0.0015065700000000 ] - [ -0.0006258100000000, -0.0004883800000000, -0.0011661800000000 ] - [ 0.0004621700000000, -0.0007233200000000, -0.0012492300000000 ] - [ -0.0100384700000000, -0.0033718200000000, 0.0057861400000000 ] - [ 0.0053089900000000, -0.0020410000000000, 0.0046811600000000 ] - [ 0.0033857400000000, 0.0005637800000000, 0.0002913700000000 ] - [ -0.0068045900000000, -0.0004323400000000, 0.0035403700000000 ] - [ 0.0008543400000000, -0.0011617500000000, -0.0002343400000000 ] - [ -0.0003396200000000, -0.0010066800000000, -0.0000209400000000 ] - [ -0.0000041800000000, -0.0003990500000000, -0.0007209300000000 ] - [ 0.0000086000000000, -0.0002885000000000, -0.0005265200000000 ] - [ -0.0005117600000000, -0.0016541200000000, -0.0011653300000000 ] - [ 0.0004711300000000, -0.0008064500000000, 0.0000144800000000 ] - [ -0.0016879200000000, -0.0056479100000000, -0.0002405100000000 ] - [ 0.0010734000000000, -0.0008592800000000, 0.0000589600000000 ] - [ 0.0001889400000000, 0.0004487700000000, 0.0002197600000000 ] - [ -0.0003909500000000, 0.0003100600000000, -0.0002962200000000 ] - [ -0.0002204900000000, 0.0014155700000000, 0.0019549600000000 ] - [ 0.0006582300000000, 0.0018143800000000, 0.0018553100000000 ] - [ -0.0066656900000000, 0.0088906500000000, -0.0062513600000000 ] - [ -0.0118310400000000, 0.0272839800000000, -0.0001263900000000 ] - [ -0.0090959800000000, 0.0337019400000000, -0.0191200000000000 ] - [ 0.0015456600000000, 0.0030901500000000, -0.0022159500000000 ] - [ -0.0008031900000000, -0.0011855500000000, -0.0008184300000000 ] - [ -0.0007294100000000, -0.0005309300000000, -0.0000772400000000 ] - [ -0.0001964500000000, -0.0009179300000000, 0.0000182300000000 ] - [ -0.0003415000000000, -0.0008209800000000, -0.0000622900000000 ] - [ 0.0104693900000000, 0.0478251300000000, -0.0082478300000000 ] - [ 0.0030284000000000, -0.0007341100000000, -0.0006317800000000 ] - [ -0.0005643800000000, -0.0023885900000000, 0.0008406400000000 ] - [ -0.0018114900000000, -0.0018115000000000, 0.0009758200000000 ] - [ 0.0007649900000000, 0.0004833000000000, -0.0000924700000000 ] - [ 0.0004917700000000, 0.0005066000000000, -0.0000401900000000 ] - [ -0.0000149300000000, 0.0025328300000000, 0.0012541400000000 ] - [ -0.0002450800000000, 0.0018027100000000, 0.0007955700000000 ] - [ 0.0003641500000000, -0.0029710700000000, -0.0001756300000000 ] - [ -0.0004635300000000, -0.0014066500000000, -0.0000395400000000 ] - [ 0.0019104900000000, 0.0036348700000000, -0.0001728500000000 ] - [ 0.0004104400000000, 0.0017903500000000, -0.0020939200000000 ] - [ -0.0004020600000000, -0.0022142500000000, 0.0007070900000000 ] - [ 0.0001668800000000, -0.0022575000000000, 0.0008857300000000 ] - [ -0.0001290700000000, -0.0007683800000000, 0.0012083700000000 ] - [ -0.0001815900000000, -0.0000515200000000, 0.0008444500000000 ] - [ 0.0002478700000000, -0.0009881400000000, -0.0008862800000000 ] - [ -0.0002895900000000, -0.0011978900000000, -0.0007430600000000 ] - [ 0.0002918200000000, -0.0059086000000000, 0.0015660400000000 ] - [ -0.0006149700000000, -0.0025834200000000, 0.0006089400000000 ] - [ -0.0000365000000000, 0.0013482400000000, 0.0006007700000000 ] - [ 0.0004752500000000, 0.0008505000000000, 0.0005000900000000 ] - [ 0.0047187600000000, 0.0006779000000000, -0.0037635700000000 ] - [ -0.0037269600000000, 0.0005082700000000, -0.0035082800000000 ] - [ 0.0011426900000000, 0.0010196100000000, 0.0067924600000000 ] - [ 0.0004340400000000, 0.0007105700000000, 0.0026397700000000 ] - [ 0.0007701400000000, -0.0002159000000000, 0.0001298500000000 ] - [ -0.0003459900000000, -0.0001591200000000, 0.0009652500000000 ] - [ 0.0030007400000000, -0.0033184600000000, -0.0003589900000000 ] - [ -0.0020829400000000, -0.0006689000000000, -0.0005496800000000 ] - [ 0.0000812500000000, -0.0003680300000000, -0.0012466600000000 ] - [ -0.0002284700000000, 0.0000381300000000, -0.0002986900000000 ] - [ -0.0004161100000000, 0.0000210000000000, -0.0008582800000000 ] - [ -0.0001686400000000, -0.0002296800000000, -0.0008045100000000 ] - [ -0.0003504800000000, -0.0031943500000000, -0.0027095200000000 ] - [ 0.0001282600000000, -0.0003221100000000, -0.0000382100000000 ] - [ 0.0020977600000000, -0.0049063500000000, 0.0049039300000000 ] - [ -0.0001594100000000, -0.0000015800000000, 0.0002756900000000 ] - [ 0.0020885000000000, 0.0399956600000000, 0.0233266300000000 ] - [ -0.0001119900000000, 0.0016819800000000, 0.0022485200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0064651600000000, 0.0015799100000000, -0.0044233300000000 ] - [ -0.0009996600000000, 0.0006639000000000, 0.0004599500000000 ] - [ 0.0000432100000000, 0.0007713300000000, 0.0004723300000000 ] - [ 0.0001169200000000, 0.0001518100000000, -0.0003373700000000 ] - [ 0.0000768900000000, -0.0006179900000000, -0.0000314000000000 ] - [ 0.0006294400000000, -0.0008113500000000, 0.0003279100000000 ] - [ 0.0002340400000000, -0.0004934000000000, 0.0002746500000000 ] - [ -0.0000393600000000, -0.0001883500000000, 0.0003266600000000 ] - [ 0.0001274000000000, -0.0001354900000000, -0.0002604000000000 ] - [ 0.0000706500000000, -0.0004102400000000, -0.0003315800000000 ] - [ -0.0002943200000000, -0.0007025000000000, 0.0008219000000000 ] - [ 0.0001693300000000, -0.0004171900000000, 0.0004503500000000 ] - [ -0.0005524400000000, 0.0004754600000000, 0.0001419200000000 ] - [ 0.0000785800000000, 0.0001009400000000, 0.0003081300000000 ] - [ -0.0049839700000000, 0.0033610300000000, -0.0015876900000000 ] - [ 0.0006718000000000, 0.0007393900000000, 0.0010215600000000 ] - [ -0.0067683200000000, 0.1624961300000000, -0.0163385600000000 ] - [ -0.0011400200000000, 0.0034143800000000, 0.0002372300000000 ] - [ 0.0093168900000000, 0.0089192000000000, -0.0018672300000000 ] - [ -0.0027673200000000, 0.0088834600000000, -0.0041779000000000 ] - [ 0.0003204600000000, -0.0018522600000000, 0.0008322100000000 ] - [ -0.0001953400000000, -0.0018007900000000, 0.0007876800000000 ] - [ -0.0000767300000000, -0.0009367200000000, 0.0046871700000000 ] - [ 0.0013334300000000, -0.0002857800000000, 0.0043803400000000 ] - [ -0.0001728000000000, -0.0022263200000000, 0.0002751400000000 ] - [ 0.0009031300000000, -0.0019705200000000, 0.0001104500000000 ] - [ 0.0007730500000000, -0.0055434900000000, -0.0005124800000000 ] - [ -0.0003935000000000, -0.0024051500000000, -0.0005928300000000 ] - [ 0.0000949400000000, 0.0012250000000000, 0.0001476400000000 ] - [ 0.0001101400000000, 0.0010565900000000, -0.0000307700000000 ] - [ 0.0000182400000000, 0.0022398800000000, -0.0004661400000000 ] - [ -0.0001388200000000, 0.0022393100000000, -0.0007403500000000 ] - [ -0.0000906000000000, -0.0011693600000000, 0.0018605200000000 ] - [ 0.0005944000000000, -0.0006787300000000, -0.0000721600000000 ] - [ 0.0011797300000000, -0.0134249600000000, -0.0064858300000000 ] - [ -0.0012315900000000, 0.0010984500000000, -0.0001648400000000 ] - [ -0.0009459300000000, 0.0008181100000000, -0.0014210500000000 ] - [ 0.0005159800000000, -0.0003940900000000, -0.0010167300000000 ] - [ -0.0006707700000000, 0.0003218000000000, -0.0012985200000000 ] - [ -0.0003915100000000, -0.0001007200000000, -0.0006448600000000 ] - [ 0.0008268800000000, -0.0005341400000000, -0.0010512500000000 ] - [ -0.0022121200000000, -0.0012717500000000, -0.0012484100000000 ] - [ 0.0029262300000000, -0.0016778500000000, 0.0010539100000000 ] - [ -0.0013325800000000, -0.0024224300000000, 0.0021627200000000 ] - [ 0.0002410400000000, -0.0007209300000000, -0.0001533900000000 ] - [ 0.0001129300000000, -0.0003580900000000, -0.0001424700000000 ] - [ 0.0038047200000000, -0.0141197900000000, 0.0139820200000000 ] - [ -0.0019864800000000, -0.0013369100000000, 0.0010082100000000 ] - [ 0.0012443700000000, 0.0041638400000000, 0.0036772400000000 ] - [ -0.0004344800000000, 0.0018197400000000, 0.0027420800000000 ] - [ -0.0303921700000000, 0.0044847600000000, -0.0014049900000000 ] - [ 0.0140635500000000, -0.0039840000000000, 0.0005517600000000 ] - [ -0.0040207700000000, -0.0130134500000000, 0.0177627100000000 ] - [ 0.0013751000000000, 0.0016849100000000, -0.0009278400000000 ] - [ 0.0013018000000000, -0.0020804800000000, -0.0014943300000000 ] - [ -0.0002021800000000, -0.0008451800000000, 0.0000569900000000 ] - [ 0.0001344100000000, -0.0004611600000000, -0.0008314400000000 ] - [ 0.0001252500000000, -0.0004550900000000, -0.0009089100000000 ] - [ 0.0009644900000000, -0.0027868800000000, -0.0017598200000000 ] - [ 0.0004291200000000, -0.0005578500000000, 0.0001512800000000 ] - [ 0.0022286000000000, -0.0029874800000000, 0.0016825300000000 ] - [ -0.0037129500000000, -0.0026564300000000, 0.0001091800000000 ] - [ 0.0003430200000000, 0.0003481800000000, -0.0002336700000000 ] - [ -0.0007445300000000, 0.0005811300000000, -0.0001523100000000 ] - [ 0.0105693700000000, 0.0036670600000000, -0.0064630100000000 ] - [ -0.0048254200000000, 0.0022890300000000, -0.0053853500000000 ] - [ -0.0035015600000000, -0.0005862800000000, 0.0006064900000000 ] - [ 0.0067203400000000, 0.0004271800000000, -0.0026179900000000 ] - [ -0.0007577400000000, 0.0011938700000000, 0.0011343600000000 ] - [ 0.0004406700000000, 0.0010378200000000, 0.0009209800000000 ] - [ 0.0001035700000000, 0.0003689000000000, -0.0001796400000000 ] - [ 0.0000918500000000, 0.0002576000000000, -0.0003754400000000 ] - [ 0.0006190200000000, 0.0016260400000000, 0.0020742500000000 ] - [ -0.0003741300000000, 0.0007694800000000, 0.0008878500000000 ] - [ 0.0017710300000000, 0.0056529500000000, -0.0006745700000000 ] - [ -0.0009698500000000, 0.0008918500000000, -0.0009605300000000 ] - [ -0.0002881000000000, -0.0004795200000000, -0.0011232700000000 ] - [ 0.0002911600000000, -0.0003398600000000, -0.0006061600000000 ] - [ 0.0001218400000000, -0.0013871300000000, -0.0010523200000000 ] - [ -0.0007582000000000, -0.0017878100000000, -0.0009563700000000 ] - [ 0.0075266100000000, -0.0083537100000000, 0.0060421400000000 ] - [ 0.0127703400000000, -0.0267079800000000, -0.0000818500000000 ] - [ 0.0094139200000000, -0.0339822700000000, 0.0184574200000000 ] - [ -0.0006975400000000, -0.0036419700000000, 0.0024267800000000 ] - [ -0.0000395000000000, 0.0017516600000000, 0.0010371200000000 ] - [ -0.0001140300000000, 0.0010937300000000, 0.0002910500000000 ] - [ -0.0006468000000000, 0.0003558700000000, -0.0002328500000000 ] - [ -0.0005019400000000, 0.0002581700000000, -0.0001530700000000 ] - [ -0.0126631700000000, -0.0506953200000000, 0.0082669800000000 ] - [ -0.0030843100000000, 0.0007381300000000, -0.0002284500000000 ] - [ -0.0002708100000000, 0.0029510700000000, -0.0010536500000000 ] - [ 0.0009565200000000, 0.0023697500000000, -0.0011852600000000 ] - [ 0.0000774800000000, -0.0010468200000000, -0.0001226100000000 ] - [ 0.0003511800000000, -0.0010699000000000, -0.0001750600000000 ] - [ 0.0008586800000000, -0.0019739900000000, -0.0010416000000000 ] - [ 0.0010876700000000, -0.0012400900000000, -0.0005814900000000 ] - [ -0.0012076000000000, 0.0024108000000000, 0.0004006200000000 ] - [ -0.0003778000000000, 0.0008407700000000, 0.0002562700000000 ] - [ -0.0015721800000000, -0.0028530600000000, -0.0012054900000000 ] - [ -0.0000731200000000, -0.0010012800000000, 0.0006991900000000 ] - [ 0.0000687100000000, 0.0014238000000000, -0.0020866600000000 ] - [ -0.0005038000000000, 0.0014711100000000, -0.0022687400000000 ] - [ -0.0002049300000000, 0.0015626000000000, 0.0001684100000000 ] - [ -0.0001543200000000, 0.0008419800000000, 0.0005340900000000 ] - [ -0.0005827700000000, 0.0017828600000000, -0.0004893400000000 ] - [ -0.0000472700000000, 0.0019894500000000, -0.0006303700000000 ] - [ -0.0006132600000000, 0.0051132900000000, -0.0001936400000000 ] - [ 0.0002785100000000, 0.0017889800000000, 0.0007686500000000 ] - [ 0.0003711200000000, -0.0005628000000000, 0.0007754300000000 ] - [ -0.0001384800000000, -0.0000629400000000, 0.0008762700000000 ] - [ -0.0043933600000000, -0.0014641500000000, 0.0023910400000000 ] - [ 0.0040588600000000, -0.0012966200000000, 0.0021280300000000 ] - [ -0.0005992500000000, -0.0007440600000000, -0.0061126300000000 ] - [ 0.0000997800000000, -0.0004364500000000, -0.0019349300000000 ] - [ -0.0002305800000000, -0.0000607900000000, -0.0008353100000000 ] - [ 0.0008879600000000, -0.0001181000000000, -0.0016653600000000 ] - [ -0.0035319000000000, 0.0035934000000000, -0.0003590700000000 ] - [ 0.0015307600000000, 0.0009519300000000, -0.0001644200000000 ] - [ -0.0006266600000000, 0.0000855100000000, 0.0019608100000000 ] - [ -0.0003114800000000, -0.0003189300000000, 0.0010034700000000 ] - [ -0.0001240500000000, -0.0003003000000000, 0.0001571400000000 ] - [ -0.0003741400000000, -0.0000510800000000, 0.0001003500000000 ] - [ -0.0001872000000000, 0.0035050300000000, 0.0034256800000000 ] - [ -0.0006699500000000, 0.0006020500000000, 0.0007392300000000 ] - [ -0.0015402400000000, 0.0046657800000000, -0.0042446500000000 ] - [ 0.0006942000000000, -0.0002718700000000, 0.0004236800000000 ] - [ -0.0017256600000000, -0.0398338600000000, -0.0203973600000000 ] - [ 0.0004478000000000, -0.0024638300000000, -0.0008687600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0073236200000000, 0.0007018200000000, 0.0060683800000000 ] - [ 0.0012105200000000, -0.0001433600000000, -0.0010850200000000 ] - [ -0.0001600400000000, 0.0005468200000000, 0.0019046800000000 ] - [ -0.0006280800000000, -0.0001029200000000, 0.0004641700000000 ] - [ -0.0001153900000000, 0.0000429200000000, -0.0004445500000000 ] - [ 0.0002473500000000, 0.0000672500000000, -0.0002620600000000 ] - [ 0.0001727100000000, -0.0004484000000000, 0.0005996200000000 ] - [ -0.0002046700000000, -0.0001474800000000, 0.0006142400000000 ] - [ 0.0002783200000000, -0.0000351700000000, 0.0000996700000000 ] - [ 0.0001173200000000, -0.0002319400000000, 0.0000853400000000 ] - [ -0.0000881800000000, 0.0000254900000000, 0.0002924400000000 ] - [ 0.0003912100000000, 0.0000532000000000, 0.0001096700000000 ] - [ -0.0002430100000000, 0.0003105700000000, 0.0014154100000000 ] - [ 0.0009426700000000, 0.0000188000000000, 0.0012471800000000 ] - [ 0.0064714400000000, 0.0046504000000000, 0.0122615400000000 ] - [ -0.0014188600000000, 0.0000285400000000, -0.0005272800000000 ] - [ -0.0081854200000000, 0.0126612000000000, -0.1786381800000000 ] - [ -0.0014567200000000, -0.0006816100000000, -0.0031596200000000 ] - [ 0.0169613500000000, 0.0046437500000000, 0.0021647000000000 ] - [ -0.0108150400000000, 0.0023074000000000, 0.0021898700000000 ] - [ -0.0001930200000000, 0.0003955900000000, 0.0015821500000000 ] - [ 0.0005722200000000, 0.0003495900000000, 0.0016073100000000 ] - [ -0.0009045400000000, -0.0005605400000000, 0.0007964600000000 ] - [ 0.0013091900000000, -0.0003730600000000, 0.0010000400000000 ] - [ 0.0000888800000000, 0.0001600400000000, -0.0015127400000000 ] - [ -0.0002356700000000, 0.0003236200000000, -0.0016123600000000 ] - [ -0.0002468800000000, 0.0000787700000000, -0.0028379500000000 ] - [ 0.0002060000000000, 0.0001580400000000, -0.0016774400000000 ] - [ 0.0001196000000000, 0.0005851900000000, 0.0030838200000000 ] - [ -0.0000000200000000, 0.0004048800000000, 0.0019921000000000 ] - [ -0.0009124600000000, -0.0011793400000000, 0.0036775100000000 ] - [ 0.0002582900000000, -0.0009028200000000, 0.0036785600000000 ] - [ -0.0005807200000000, -0.0014574500000000, 0.0042052200000000 ] - [ 0.0005390100000000, -0.0006886200000000, 0.0013933400000000 ] - [ -0.0038180800000000, 0.0161253000000000, -0.0018810800000000 ] - [ 0.0001143600000000, 0.0005626200000000, -0.0013904800000000 ] - [ 0.0001244000000000, 0.0021798400000000, 0.0006343900000000 ] - [ -0.0013133800000000, 0.0013966200000000, 0.0011827800000000 ] - [ -0.0003023500000000, 0.0006279000000000, 0.0013719600000000 ] - [ -0.0004700400000000, 0.0003009000000000, 0.0006370500000000 ] - [ -0.0018728100000000, 0.0028306200000000, 0.0009348300000000 ] - [ 0.0020846600000000, 0.0031730200000000, 0.0016227100000000 ] - [ 0.0040114600000000, -0.0027438500000000, 0.0024645600000000 ] - [ -0.0017151100000000, -0.0034348000000000, 0.0036671500000000 ] - [ -0.0002141800000000, 0.0002819400000000, 0.0020527600000000 ] - [ -0.0000288700000000, 0.0002934800000000, 0.0013553100000000 ] - [ 0.0003780900000000, -0.0088560000000000, 0.0015807000000000 ] - [ -0.0007147700000000, 0.0008361700000000, -0.0019272900000000 ] - [ 0.0002402500000000, -0.0001061600000000, 0.0045624900000000 ] - [ -0.0007720500000000, 0.0001169700000000, 0.0014427900000000 ] - [ -0.0121465100000000, 0.0023049100000000, -0.0045920100000000 ] - [ 0.0055315400000000, 0.0059937300000000, -0.0145721400000000 ] - [ -0.0090003000000000, -0.0203489400000000, 0.0236039800000000 ] - [ 0.0017422100000000, 0.0000045400000000, 0.0001016400000000 ] - [ -0.0013528400000000, 0.0023192100000000, 0.0043694700000000 ] - [ 0.0005905400000000, 0.0009528500000000, 0.0021163700000000 ] - [ 0.0003280800000000, 0.0007463600000000, 0.0011292500000000 ] - [ 0.0001226900000000, 0.0006457300000000, 0.0010501500000000 ] - [ 0.0007782900000000, 0.0022193200000000, -0.0010275200000000 ] - [ -0.0004392500000000, 0.0006417500000000, -0.0002952600000000 ] - [ -0.0009829400000000, 0.0015862400000000, -0.0053247300000000 ] - [ 0.0016243200000000, 0.0016498900000000, -0.0040245900000000 ] - [ 0.0005032600000000, 0.0013355300000000, 0.0022443700000000 ] - [ -0.0005415400000000, 0.0016903400000000, 0.0024306900000000 ] - [ 0.0026121800000000, 0.0000085300000000, -0.0006699900000000 ] - [ -0.0046063300000000, 0.0001602500000000, 0.0046084900000000 ] - [ -0.0049944100000000, 0.0012593800000000, -0.0002619700000000 ] - [ 0.0096990200000000, 0.0050819800000000, -0.0031693300000000 ] - [ 0.0009051600000000, -0.0010517500000000, -0.0008028500000000 ] - [ -0.0006482400000000, -0.0008204000000000, -0.0005152500000000 ] - [ 0.0002235100000000, -0.0004001600000000, -0.0017306400000000 ] - [ 0.0000503100000000, -0.0003464500000000, -0.0013519000000000 ] - [ -0.0002366000000000, -0.0007193300000000, 0.0015902400000000 ] - [ 0.0006110600000000, -0.0006678200000000, 0.0009481600000000 ] - [ -0.0008505200000000, -0.0034800600000000, 0.0029405900000000 ] - [ 0.0007209100000000, -0.0003836100000000, 0.0010910400000000 ] - [ -0.0004734400000000, -0.0006759900000000, -0.0029003500000000 ] - [ 0.0000800200000000, -0.0005218900000000, -0.0018616100000000 ] - [ 0.0007988600000000, 0.0003772300000000, -0.0004400900000000 ] - [ -0.0006630700000000, 0.0005188000000000, -0.0008113200000000 ] - [ 0.0011048500000000, -0.0041693800000000, 0.0061345000000000 ] - [ -0.0117178900000000, -0.0011323000000000, 0.0310299800000000 ] - [ 0.0188868500000000, -0.0184412600000000, 0.0500108300000000 ] - [ 0.0017641200000000, -0.0007074500000000, 0.0016801600000000 ] - [ -0.0006437200000000, -0.0011101000000000, -0.0025604400000000 ] - [ -0.0005356300000000, -0.0003182700000000, -0.0012748600000000 ] - [ -0.0003053800000000, -0.0008483400000000, -0.0017537200000000 ] - [ -0.0004135000000000, -0.0008458000000000, -0.0015682600000000 ] - [ -0.0003911800000000, -0.0101375800000000, 0.0217671600000000 ] - [ 0.0034639400000000, -0.0032957200000000, 0.0028979700000000 ] - [ -0.0005686900000000, -0.0002470200000000, 0.0026227100000000 ] - [ -0.0010231600000000, -0.0005451700000000, 0.0021738500000000 ] - [ 0.0003365000000000, -0.0012152900000000, -0.0027659800000000 ] - [ 0.0003204900000000, -0.0012788100000000, -0.0028884700000000 ] - [ 0.0004819700000000, -0.0001981600000000, -0.0026784300000000 ] - [ 0.0000738100000000, 0.0002543300000000, -0.0015698100000000 ] - [ -0.0003858100000000, -0.0011541600000000, 0.0020900700000000 ] - [ -0.0002804700000000, -0.0007642700000000, 0.0014291100000000 ] - [ -0.0028998600000000, -0.0026061300000000, -0.0039322800000000 ] - [ 0.0014185300000000, -0.0010796500000000, -0.0020522700000000 ] - [ 0.0002659600000000, -0.0001368500000000, -0.0009932800000000 ] - [ -0.0005552600000000, -0.0001348300000000, -0.0011231600000000 ] - [ -0.0000640000000000, 0.0016628900000000, -0.0011703800000000 ] - [ -0.0000993400000000, 0.0008442700000000, -0.0004122800000000 ] - [ -0.0007606600000000, 0.0016007700000000, -0.0007323100000000 ] - [ 0.0002957800000000, 0.0019376300000000, -0.0008997700000000 ] - [ -0.0001894400000000, 0.0007262800000000, 0.0012456500000000 ] - [ -0.0001352900000000, -0.0004597400000000, 0.0014995800000000 ] - [ 0.0003382600000000, -0.0000963200000000, -0.0017417900000000 ] - [ -0.0001930000000000, 0.0001922800000000, -0.0010626700000000 ] - [ 0.0051642600000000, -0.0012396100000000, -0.0048286500000000 ] - [ -0.0041886200000000, -0.0008407700000000, -0.0045089400000000 ] - [ 0.0007939800000000, 0.0014358200000000, -0.0013711400000000 ] - [ 0.0000348000000000, 0.0001604100000000, 0.0004392800000000 ] - [ -0.0001541500000000, -0.0005036000000000, -0.0026457400000000 ] - [ 0.0013428300000000, -0.0005805800000000, -0.0036476400000000 ] - [ 0.0033918400000000, -0.0036853900000000, 0.0022679500000000 ] - [ -0.0014700600000000, -0.0013985000000000, 0.0011479600000000 ] - [ -0.0005696100000000, -0.0018859700000000, -0.0000490900000000 ] - [ -0.0006379100000000, -0.0008797700000000, 0.0004754200000000 ] - [ -0.0006512600000000, -0.0011984100000000, -0.0018511700000000 ] - [ -0.0003261400000000, -0.0009189800000000, -0.0016669100000000 ] - [ -0.0001495100000000, -0.0048568100000000, -0.0040488500000000 ] - [ 0.0003349300000000, -0.0007312500000000, -0.0000291200000000 ] - [ -0.0017244500000000, 0.0059870700000000, -0.0099454000000000 ] - [ 0.0004632500000000, 0.0006321400000000, -0.0010305200000000 ] - [ 0.0083299600000000, 0.0190099700000000, 0.0520926300000000 ] - [ 0.0005358000000000, -0.0000275400000000, 0.0028388300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0070940500000000, -0.0006215700000000, -0.0065735300000000 ] - [ -0.0014130600000000, 0.0002051400000000, 0.0005455500000000 ] - [ -0.0000536700000000, -0.0006086700000000, -0.0024467000000000 ] - [ 0.0004189500000000, 0.0000420400000000, -0.0009993200000000 ] - [ 0.0003258000000000, 0.0000224000000000, -0.0000904800000000 ] - [ -0.0000406000000000, -0.0000056300000000, -0.0002735700000000 ] - [ 0.0000371700000000, 0.0003847200000000, -0.0000659900000000 ] - [ 0.0004156500000000, 0.0000843400000000, -0.0000810500000000 ] - [ -0.0000681000000000, -0.0000278500000000, -0.0006324600000000 ] - [ 0.0000920700000000, 0.0001686300000000, -0.0006186600000000 ] - [ 0.0002991900000000, 0.0000385300000000, 0.0002376700000000 ] - [ -0.0001793200000000, 0.0000094600000000, 0.0004219300000000 ] - [ 0.0000375600000000, -0.0003740500000000, -0.0008859700000000 ] - [ -0.0011567000000000, -0.0000814700000000, -0.0007157300000000 ] - [ -0.0065649500000000, -0.0044131900000000, -0.0115223600000000 ] - [ 0.0012047500000000, 0.0000328300000000, 0.0010546800000000 ] - [ 0.0095362400000000, -0.0178896500000000, 0.1781826300000000 ] - [ 0.0013280900000000, 0.0001856200000000, 0.0027637300000000 ] - [ -0.0171556800000000, -0.0041448000000000, -0.0017583100000000 ] - [ 0.0107787200000000, -0.0018468900000000, -0.0017330600000000 ] - [ 0.0003187500000000, -0.0008761300000000, -0.0011954200000000 ] - [ -0.0004476100000000, -0.0008318300000000, -0.0012190400000000 ] - [ 0.0017580100000000, 0.0012621200000000, -0.0002780800000000 ] - [ -0.0004324800000000, 0.0010709800000000, -0.0004585800000000 ] - [ 0.0000356400000000, 0.0003222300000000, 0.0019084000000000 ] - [ 0.0003627700000000, 0.0001612700000000, 0.0020078000000000 ] - [ 0.0003704500000000, -0.0005537700000000, 0.0024515400000000 ] - [ -0.0000787000000000, -0.0006368300000000, 0.0012883100000000 ] - [ -0.0002456500000000, -0.0000997400000000, -0.0034766800000000 ] - [ -0.0001266700000000, 0.0000762200000000, -0.0023844600000000 ] - [ 0.0007810900000000, 0.0006936500000000, -0.0032839000000000 ] - [ -0.0003804900000000, 0.0004198300000000, -0.0032828800000000 ] - [ 0.0014483600000000, 0.0007605900000000, -0.0047465600000000 ] - [ 0.0003290600000000, -0.0000137000000000, -0.0019316600000000 ] - [ 0.0029449900000000, -0.0154064100000000, 0.0013648500000000 ] - [ -0.0009824400000000, 0.0001372000000000, 0.0008462100000000 ] - [ -0.0009984400000000, -0.0028933100000000, -0.0000907800000000 ] - [ 0.0004532700000000, -0.0021043900000000, -0.0006366100000000 ] - [ -0.0005676400000000, -0.0013364600000000, -0.0019159900000000 ] - [ -0.0003973900000000, -0.0010065300000000, -0.0011754600000000 ] - [ 0.0010046700000000, -0.0021191100000000, -0.0003970700000000 ] - [ -0.0029594000000000, -0.0024611300000000, -0.0010857600000000 ] - [ -0.0031460500000000, 0.0020386100000000, -0.0019200800000000 ] - [ 0.0025950100000000, 0.0027420600000000, -0.0031383100000000 ] - [ 0.0003403200000000, 0.0001971400000000, -0.0024460600000000 ] - [ 0.0001555700000000, 0.0001872300000000, -0.0017476300000000 ] - [ 0.0004581400000000, 0.0095064200000000, -0.0021857000000000 ] - [ 0.0015951400000000, -0.0001197000000000, 0.0013767800000000 ] - [ -0.0005228800000000, 0.0002440900000000, -0.0031440400000000 ] - [ 0.0004892700000000, 0.0000183800000000, -0.0000475100000000 ] - [ 0.0119509500000000, -0.0021597600000000, 0.0031844900000000 ] - [ -0.0058879600000000, -0.0057637800000000, 0.0130152800000000 ] - [ 0.0086158800000000, 0.0203956100000000, -0.0223660300000000 ] - [ -0.0020285200000000, -0.0001572600000000, 0.0013192000000000 ] - [ 0.0016426300000000, -0.0021789500000000, -0.0029744500000000 ] - [ -0.0003063100000000, -0.0008110800000000, -0.0007149600000000 ] - [ -0.0000466600000000, -0.0008899100000000, -0.0025362900000000 ] - [ 0.0001632000000000, -0.0007889000000000, -0.0024558800000000 ] - [ -0.0005002400000000, -0.0023719400000000, 0.0024495900000000 ] - [ 0.0007205500000000, -0.0007829400000000, 0.0017051600000000 ] - [ 0.0012644300000000, -0.0014451500000000, 0.0039163200000000 ] - [ -0.0013398400000000, -0.0015118200000000, 0.0026202000000000 ] - [ -0.0007888300000000, -0.0014742900000000, -0.0036463700000000 ] - [ 0.0002616600000000, -0.0018306300000000, -0.0038340900000000 ] - [ -0.0021226100000000, 0.0002582800000000, 0.0000098500000000 ] - [ 0.0051132000000000, 0.0001232600000000, -0.0052516000000000 ] - [ 0.0049002100000000, -0.0012861300000000, 0.0011602500000000 ] - [ -0.0098316100000000, -0.0051336200000000, 0.0040757900000000 ] - [ -0.0008073100000000, 0.0010806700000000, 0.0017072600000000 ] - [ 0.0007500200000000, 0.0008490900000000, 0.0014191100000000 ] - [ -0.0001238900000000, 0.0003726000000000, 0.0008294500000000 ] - [ 0.0000512200000000, 0.0003168000000000, 0.0004497200000000 ] - [ 0.0003404800000000, 0.0006916000000000, -0.0006949800000000 ] - [ -0.0005108500000000, 0.0006352500000000, -0.0000515100000000 ] - [ 0.0009508400000000, 0.0034977100000000, -0.0038407900000000 ] - [ -0.0006192300000000, 0.0004142800000000, -0.0019930000000000 ] - [ 0.0003748500000000, 0.0006430800000000, 0.0019987500000000 ] - [ -0.0001819100000000, 0.0004905300000000, 0.0009586400000000 ] - [ -0.0008964800000000, -0.0003426200000000, 0.0013493600000000 ] - [ 0.0005590300000000, -0.0004840800000000, 0.0017126300000000 ] - [ -0.0002838000000000, 0.0047414600000000, -0.0063764700000000 ] - [ 0.0125829000000000, 0.0017373400000000, -0.0311943000000000 ] - [ -0.0196890600000000, 0.0197430000000000, -0.0524135700000000 ] - [ -0.0009092400000000, 0.0001658200000000, -0.0014870400000000 ] - [ -0.0001998600000000, 0.0016755600000000, 0.0027812900000000 ] - [ -0.0003089100000000, 0.0008801700000000, 0.0014904400000000 ] - [ -0.0005379500000000, 0.0002880400000000, 0.0015424400000000 ] - [ -0.0004311400000000, 0.0002850700000000, 0.0013564100000000 ] - [ 0.0003070400000000, 0.0102589700000000, -0.0228183300000000 ] - [ -0.0035311600000000, 0.0033085800000000, -0.0037695200000000 ] - [ -0.0002747100000000, 0.0008075200000000, -0.0028382900000000 ] - [ 0.0001780400000000, 0.0011064900000000, -0.0023891900000000 ] - [ 0.0005084300000000, 0.0006528500000000, 0.0025505700000000 ] - [ 0.0005213400000000, 0.0007146200000000, 0.0026735500000000 ] - [ 0.0003628600000000, 0.0007605400000000, 0.0028921000000000 ] - [ 0.0007666600000000, 0.0003119000000000, 0.0017868300000000 ] - [ -0.0004579900000000, 0.0005911800000000, -0.0018845200000000 ] - [ -0.0005632700000000, 0.0002010900000000, -0.0012188100000000 ] - [ 0.0032554600000000, 0.0033979400000000, 0.0025624700000000 ] - [ -0.0010952300000000, 0.0018712400000000, 0.0006655200000000 ] - [ -0.0006006700000000, -0.0006548100000000, -0.0003775300000000 ] - [ 0.0002198400000000, -0.0006511700000000, -0.0002525800000000 ] - [ -0.0002708800000000, -0.0008718100000000, 0.0025473300000000 ] - [ -0.0002369900000000, -0.0000551000000000, 0.0017900900000000 ] - [ 0.0004258500000000, -0.0008119200000000, -0.0006476600000000 ] - [ -0.0006329100000000, -0.0011533200000000, -0.0004790000000000 ] - [ -0.0001380400000000, -0.0015296100000000, 0.0001415700000000 ] - [ -0.0002038700000000, -0.0003351800000000, -0.0001192900000000 ] - [ -0.0000039800000000, 0.0008863900000000, 0.0031247700000000 ] - [ 0.0005307200000000, 0.0005978000000000, 0.0024423000000000 ] - [ -0.0048268100000000, 0.0004448300000000, 0.0034494800000000 ] - [ 0.0045104100000000, 0.0000426000000000, 0.0031218900000000 ] - [ -0.0002420200000000, -0.0011444500000000, 0.0020802900000000 ] - [ 0.0005005100000000, 0.0001176000000000, 0.0002752700000000 ] - [ 0.0006964100000000, 0.0002251900000000, 0.0019402800000000 ] - [ -0.0008029000000000, 0.0003020000000000, 0.0029475000000000 ] - [ -0.0039251200000000, 0.0039530600000000, -0.0029660100000000 ] - [ 0.0009274500000000, 0.0016749100000000, -0.0018486100000000 ] - [ 0.0000288100000000, 0.0016225000000000, 0.0007510700000000 ] - [ 0.0000995900000000, 0.0006057800000000, 0.0002230900000000 ] - [ 0.0001126000000000, 0.0009251900000000, 0.0011491100000000 ] - [ -0.0002167100000000, 0.0006431700000000, 0.0009629500000000 ] - [ -0.0003889300000000, 0.0051598100000000, 0.0047700500000000 ] - [ -0.0008752500000000, 0.0010075100000000, 0.0007356500000000 ] - [ 0.0022929900000000, -0.0062333900000000, 0.0106224200000000 ] - [ 0.0000712400000000, -0.0009055100000000, 0.0017279800000000 ] - [ -0.0078093500000000, -0.0175015100000000, -0.0479584700000000 ] - [ -0.0002001400000000, -0.0007546700000000, -0.0014512400000000 ]- atom: 23 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011630900000000, 0.0018842100000000, -0.0006952000000000 ] - [ 0.0007386200000000, -0.0004282300000000, -0.0004145500000000 ] - [ -0.0005618900000000, -0.0000418200000000, -0.0000176600000000 ] - [ 0.0002314900000000, -0.0000176400000000, -0.0004053000000000 ] - [ 0.0025823100000000, 0.0137039100000000, 0.0013004100000000 ] - [ 0.0017114700000000, -0.0011529700000000, -0.0000218000000000 ] - [ -0.0000687600000000, -0.0000409300000000, 0.0003684000000000 ] - [ 0.0002654700000000, -0.0000416200000000, 0.0002467300000000 ] - [ 0.0000484300000000, 0.0000006400000000, -0.0002661600000000 ] - [ 0.0001824700000000, -0.0000710200000000, -0.0002058600000000 ] - [ -0.0032373500000000, -0.0058387900000000, -0.0000728200000000 ] - [ 0.0018501300000000, 0.0004387900000000, -0.0005453100000000 ] - [ 0.0002745500000000, 0.0000357600000000, 0.0003877500000000 ] - [ -0.0003262200000000, -0.0000656100000000, 0.0001790400000000 ] - [ 0.0008348400000000, 0.0008267200000000, 0.0000974800000000 ] - [ -0.0007164800000000, -0.0011331400000000, 0.0002334100000000 ] - [ 0.0000740700000000, 0.0002684900000000, -0.0015294800000000 ] - [ 0.0013917000000000, -0.0011391000000000, 0.0006743200000000 ] - [ -0.0012943900000000, -0.0002839200000000, 0.0012156300000000 ] - [ 0.0005890400000000, 0.0004024700000000, 0.0000894200000000 ] - [ -0.0016333600000000, 0.0013986500000000, -0.0032163900000000 ] - [ 0.0012199900000000, -0.0010486400000000, 0.0007500900000000 ] - [ -0.1888422100000000, -0.0073170500000000, 0.0047271500000000 ] - [ 0.0116497400000000, -0.0001585500000000, -0.0011594500000000 ] - [ -0.0005714700000000, 0.0004774600000000, 0.0003298000000000 ] - [ 0.0006871700000000, 0.0001982500000000, 0.0001583000000000 ] - [ -0.0002633700000000, -0.0020202900000000, -0.0027263100000000 ] - [ 0.0003806900000000, 0.0010165900000000, 0.0012392500000000 ] - [ 0.0015798400000000, 0.0027371500000000, 0.0033934400000000 ] - [ 0.0001879800000000, -0.0015308900000000, -0.0023530500000000 ] - [ -0.0141461500000000, -0.0036504700000000, 0.0002140300000000 ] - [ 0.0056957500000000, 0.0021878400000000, 0.0013604600000000 ] - [ 0.0004896700000000, -0.0002850800000000, -0.0000054700000000 ] - [ 0.0004911700000000, -0.0003902300000000, -0.0003200700000000 ] - [ -0.0011237100000000, 0.0009365100000000, -0.0001734400000000 ] - [ 0.0001119000000000, -0.0001509900000000, -0.0003180400000000 ] - [ -0.0009176200000000, -0.0001738100000000, 0.0004876600000000 ] - [ -0.0000161200000000, -0.0004032500000000, 0.0004602900000000 ] - [ -0.0008954300000000, -0.0006751100000000, 0.0007689900000000 ] - [ 0.0002511400000000, -0.0001834000000000, -0.0008905700000000 ] - [ -0.0008511800000000, 0.0008866100000000, 0.0003193500000000 ] - [ 0.0001459200000000, 0.0005712100000000, 0.0002474200000000 ] - [ 0.0000276300000000, -0.0004670900000000, 0.0003313400000000 ] - [ 0.0007910100000000, -0.0003599500000000, 0.0003848100000000 ] - [ -0.0003658800000000, -0.0007070500000000, 0.0006882600000000 ] - [ 0.0009250600000000, 0.0007482300000000, -0.0007584100000000 ] - [ 0.0126273400000000, -0.0015376200000000, -0.0216963500000000 ] - [ 0.0125440200000000, 0.0003893200000000, 0.0120240200000000 ] - [ 0.0224797100000000, 0.0191839200000000, 0.0260932900000000 ] - [ 0.0223322800000000, -0.0118576200000000, -0.0111436400000000 ] - [ -0.0151768900000000, -0.0051077800000000, 0.0030297900000000 ] - [ 0.0043465200000000, 0.0017763400000000, -0.0029551400000000 ] - [ -0.0001280700000000, -0.0000586600000000, 0.0006582300000000 ] - [ 0.0000137800000000, -0.0003449900000000, 0.0010301200000000 ] - [ -0.0018260100000000, -0.0007702200000000, 0.0006591000000000 ] - [ 0.0014499200000000, 0.0006018800000000, 0.0008018800000000 ] - [ -0.0027870200000000, 0.0009713700000000, -0.0009409000000000 ] - [ 0.0021917800000000, -0.0004561200000000, -0.0002187700000000 ] - [ -0.0006433700000000, 0.0001204700000000, 0.0003223500000000 ] - [ 0.0008665800000000, -0.0002183500000000, 0.0012046100000000 ] - [ -0.0011187400000000, 0.0000248800000000, -0.0002753400000000 ] - [ 0.0016274600000000, 0.0002056600000000, -0.0008604700000000 ] - [ -0.0023953300000000, -0.0005077700000000, -0.0013094400000000 ] - [ 0.0013486600000000, 0.0005036000000000, -0.0000884900000000 ] - [ 0.0317257300000000, 0.0007319900000000, 0.0080831900000000 ] - [ -0.0065531900000000, -0.0011378700000000, 0.0036707600000000 ] - [ 0.0000715600000000, 0.0003182600000000, 0.0001192800000000 ] - [ -0.0002051400000000, -0.0000214800000000, 0.0004883800000000 ] - [ 0.0020263600000000, -0.0014573900000000, 0.0012594800000000 ] - [ -0.0009966100000000, 0.0001363500000000, 0.0003613100000000 ] - [ -0.0008211700000000, 0.0006266300000000, -0.0014439700000000 ] - [ 0.0007735600000000, -0.0009144400000000, 0.0007255800000000 ] - [ 0.0007790400000000, -0.0000957400000000, 0.0004296300000000 ] - [ -0.0005718200000000, 0.0000065700000000, 0.0003164400000000 ] - [ -0.0008392900000000, 0.0006084100000000, -0.0000676100000000 ] - [ 0.0006412300000000, -0.0002636000000000, -0.0007108800000000 ] - [ 0.0011787200000000, -0.0008747300000000, -0.0011311900000000 ] - [ -0.0010518200000000, 0.0002911600000000, -0.0002186200000000 ] - [ 0.0339267600000000, -0.0090282200000000, -0.0138132600000000 ] - [ -0.0156922300000000, -0.0030847300000000, -0.0036372900000000 ] - [ 0.0015080200000000, 0.0038543100000000, -0.0041327400000000 ] - [ -0.0005367000000000, -0.0000438600000000, 0.0006933700000000 ] - [ 0.0009197000000000, -0.0003930200000000, 0.0004024800000000 ] - [ -0.0000589400000000, -0.0000512000000000, -0.0002984400000000 ] - [ -0.0002015200000000, 0.0012500400000000, 0.0000269700000000 ] - [ -0.0007963700000000, -0.0003646900000000, 0.0002044600000000 ] - [ 0.0017456700000000, 0.0000706700000000, -0.0006323300000000 ] - [ -0.0016173800000000, -0.0000418600000000, -0.0000110400000000 ] - [ 0.0077598100000000, -0.0008631100000000, 0.0035921600000000 ] - [ -0.0038631900000000, 0.0003477600000000, -0.0015274700000000 ] - [ 0.0006695400000000, 0.0007807200000000, 0.0001372800000000 ] - [ -0.0013457600000000, -0.0001911500000000, -0.0002600000000000 ] - [ 0.0026762400000000, 0.0023201300000000, 0.0018432000000000 ] - [ -0.0014391700000000, -0.0015152700000000, -0.0011605500000000 ] - [ 0.0044787700000000, -0.0088149300000000, -0.0106040300000000 ] - [ -0.0052512300000000, 0.0038294200000000, 0.0037607900000000 ] - [ -0.0005234600000000, -0.0002819300000000, 0.0009727300000000 ] - [ -0.0004938100000000, -0.0004705400000000, -0.0006290100000000 ] - [ 0.0008157100000000, 0.0003688300000000, -0.0011025500000000 ] - [ -0.0003800000000000, 0.0003590700000000, -0.0007583500000000 ] - [ 0.0233314500000000, 0.0010853200000000, 0.0020024300000000 ] - [ -0.0038284300000000, 0.0006864100000000, -0.0006370200000000 ] - [ -0.0000137500000000, 0.0005241300000000, 0.0004226600000000 ] - [ -0.0003941400000000, 0.0003053200000000, 0.0008127500000000 ] - [ 0.0000952800000000, 0.0004092400000000, -0.0007562100000000 ] - [ -0.0004294300000000, 0.0004235500000000, -0.0007200100000000 ] - [ 0.0006585500000000, 0.0056568500000000, 0.0042664800000000 ] - [ -0.0023844500000000, -0.0030849900000000, -0.0005991600000000 ] - [ -0.0001190300000000, 0.0002878400000000, -0.0007067000000000 ] - [ 0.0000666600000000, 0.0004862200000000, 0.0014724700000000 ] - [ 0.0032324200000000, -0.0000981600000000, -0.0008457500000000 ] - [ -0.0015572700000000, -0.0009916700000000, -0.0005511700000000 ] - [ 0.0686058700000000, 0.0080374000000000, -0.0003622100000000 ] - [ -0.0108941000000000, 0.0002587900000000, -0.0006679600000000 ] - [ 0.0006757700000000, 0.0000993600000000, -0.0000372500000000 ] - [ -0.0000504700000000, -0.0003135300000000, -0.0006556500000000 ] - [ 0.0005427100000000, -0.0000830700000000, -0.0004619700000000 ] - [ -0.0010589100000000, 0.0001935700000000, -0.0003881100000000 ] - [ -0.0002343100000000, -0.0001258900000000, 0.0001569100000000 ] - [ -0.0003012900000000, -0.0001398000000000, 0.0003162600000000 ] - [ 0.0006748000000000, 0.0000040800000000, -0.0004935200000000 ] - [ -0.0011795400000000, -0.0003877500000000, -0.0006126100000000 ] - [ -0.0000213400000000, 0.0000752800000000, 0.0001714600000000 ] - [ -0.0004230500000000, 0.0000003500000000, 0.0003884800000000 ] - [ 0.0004496800000000, -0.0001734500000000, 0.0002573600000000 ] - [ 0.0000249500000000, 0.0000050800000000, 0.0001915500000000 ] - [ 0.0000758900000000, -0.0017697900000000, 0.0014588600000000 ] - [ -0.0001693700000000, 0.0007775700000000, 0.0007367000000000 ]- atom: 23 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009427200000000, -0.0018223300000000, 0.0001610000000000 ] - [ -0.0009436600000000, 0.0004961400000000, -0.0001219600000000 ] - [ 0.0003489200000000, -0.0000215200000000, -0.0005143400000000 ] - [ -0.0004395600000000, -0.0000450000000000, -0.0001285500000000 ] - [ -0.0023018800000000, -0.0137088600000000, -0.0019107400000000 ] - [ -0.0014975400000000, 0.0012102300000000, -0.0005159100000000 ] - [ 0.0002777400000000, -0.0000215900000000, 0.0001642100000000 ] - [ -0.0000543600000000, -0.0000216100000000, 0.0002866300000000 ] - [ 0.0001617600000000, -0.0000633000000000, -0.0002675900000000 ] - [ 0.0000264200000000, 0.0000079100000000, -0.0003278800000000 ] - [ 0.0033777000000000, 0.0058743500000000, 0.0006158900000000 ] - [ -0.0016399900000000, -0.0003851500000000, 0.0010726200000000 ] - [ -0.0004829500000000, -0.0000981600000000, 0.0001458900000000 ] - [ 0.0001167600000000, 0.0000027200000000, 0.0003541900000000 ] - [ -0.0010439800000000, -0.0007604900000000, 0.0004342600000000 ] - [ 0.0005124100000000, 0.0011922100000000, 0.0003010000000000 ] - [ -0.0002056100000000, -0.0007466900000000, 0.0011330200000000 ] - [ -0.0014943100000000, 0.0006538300000000, -0.0010673400000000 ] - [ 0.0011591100000000, 0.0007616500000000, -0.0008133800000000 ] - [ -0.0007116900000000, 0.0000830700000000, 0.0002993500000000 ] - [ 0.0017422300000000, -0.0018400100000000, 0.0035464700000000 ] - [ -0.0010921100000000, 0.0005507300000000, -0.0003468600000000 ] - [ 0.1839207400000000, 0.0052708100000000, -0.0046718200000000 ] - [ -0.0108321900000000, 0.0008403100000000, 0.0016905800000000 ] - [ 0.0006969900000000, 0.0000057800000000, 0.0000644500000000 ] - [ -0.0005598800000000, 0.0002838200000000, 0.0002308700000000 ] - [ 0.0003832100000000, 0.0015270900000000, 0.0023179400000000 ] - [ -0.0002447600000000, -0.0015044900000000, -0.0016383400000000 ] - [ -0.0016967300000000, -0.0022405300000000, -0.0037639900000000 ] - [ -0.0003041200000000, 0.0020086800000000, 0.0019571900000000 ] - [ 0.0139623900000000, 0.0031234100000000, 0.0001340100000000 ] - [ -0.0058102800000000, -0.0026527900000000, -0.0009497400000000 ] - [ 0.0003779200000000, -0.0004180300000000, -0.0005333300000000 ] - [ 0.0003794800000000, -0.0003136800000000, -0.0002199500000000 ] - [ 0.0002464500000000, -0.0002291200000000, -0.0003638200000000 ] - [ -0.0009734200000000, 0.0008569300000000, -0.0002181300000000 ] - [ 0.0000487700000000, -0.0005304700000000, 0.0000523400000000 ] - [ -0.0008518800000000, -0.0003019300000000, 0.0000802700000000 ] - [ 0.0000207500000000, -0.0000323300000000, -0.0013047500000000 ] - [ -0.0011141400000000, -0.0005221600000000, 0.0003489800000000 ] - [ -0.0000177000000000, -0.0001728000000000, 0.0002232400000000 ] - [ -0.0010145100000000, 0.0001389900000000, 0.0002930800000000 ] - [ 0.0008387300000000, -0.0002381500000000, 0.0002092100000000 ] - [ 0.0000791800000000, -0.0003450700000000, 0.0001554100000000 ] - [ 0.0004781900000000, 0.0011860200000000, -0.0010782500000000 ] - [ -0.0007878800000000, -0.0002704900000000, 0.0003645600000000 ] - [ -0.0116517600000000, 0.0022434900000000, 0.0209820700000000 ] - [ -0.0117351800000000, 0.0003186800000000, -0.0127817600000000 ] - [ -0.0224796600000000, -0.0189453200000000, -0.0246522700000000 ] - [ -0.0225829400000000, 0.0122369900000000, 0.0128053300000000 ] - [ 0.0147536200000000, 0.0051926300000000, -0.0043254100000000 ] - [ -0.0046202400000000, -0.0016202400000000, 0.0015287700000000 ] - [ -0.0001578000000000, -0.0000824600000000, 0.0007444700000000 ] - [ -0.0002922500000000, 0.0002034600000000, 0.0003735900000000 ] - [ 0.0020813800000000, 0.0009042300000000, 0.0007423900000000 ] - [ -0.0011439500000000, -0.0004571500000000, 0.0005998700000000 ] - [ 0.0030747900000000, -0.0011154100000000, -0.0004834400000000 ] - [ -0.0019048600000000, 0.0003169800000000, -0.0011770500000000 ] - [ 0.0009188000000000, -0.0002591500000000, 0.0010763600000000 ] - [ -0.0005766300000000, 0.0000776800000000, 0.0001973700000000 ] - [ 0.0014016900000000, 0.0001187900000000, -0.0011160800000000 ] - [ -0.0013412800000000, -0.0000678400000000, -0.0005418900000000 ] - [ 0.0021013800000000, 0.0003672200000000, -0.0000943500000000 ] - [ -0.0016265400000000, -0.0006395200000000, -0.0013080800000000 ] - [ -0.0311840400000000, -0.0003322400000000, -0.0092695400000000 ] - [ 0.0070913100000000, 0.0014069300000000, -0.0043526100000000 ] - [ -0.0001726700000000, -0.0003454300000000, 0.0007792700000000 ] - [ 0.0001068500000000, -0.0000093000000000, 0.0004139600000000 ] - [ -0.0018990200000000, 0.0014695600000000, -0.0003496800000000 ] - [ 0.0010840700000000, -0.0001029000000000, 0.0005380200000000 ] - [ 0.0009225500000000, -0.0006534500000000, 0.0005372000000000 ] - [ -0.0006820700000000, 0.0008839800000000, -0.0016237700000000 ] - [ -0.0006741100000000, 0.0000642500000000, 0.0004711400000000 ] - [ 0.0006677500000000, -0.0000363600000000, 0.0005857700000000 ] - [ 0.0009382400000000, -0.0005729200000000, -0.0008326500000000 ] - [ -0.0005465700000000, 0.0002954100000000, -0.0001933400000000 ] - [ -0.0012715400000000, 0.0008382900000000, 0.0002264200000000 ] - [ 0.0009477300000000, -0.0003232900000000, -0.0006839400000000 ] - [ -0.0343813900000000, 0.0098168600000000, 0.0155099300000000 ] - [ 0.0156192000000000, 0.0031166900000000, 0.0045712500000000 ] - [ -0.0006573000000000, -0.0032448200000000, 0.0038719400000000 ] - [ 0.0013807300000000, 0.0006000100000000, -0.0008994200000000 ] - [ -0.0000716400000000, -0.0001704900000000, -0.0001871400000000 ] - [ 0.0008963800000000, -0.0005130000000000, 0.0005132000000000 ] - [ -0.0006311000000000, -0.0006772900000000, 0.0001868900000000 ] - [ -0.0000691100000000, 0.0009179900000000, 0.0000237300000000 ] - [ -0.0025734400000000, -0.0006342700000000, 0.0004374600000000 ] - [ 0.0007708700000000, -0.0005171000000000, -0.0002097400000000 ] - [ -0.0078076800000000, 0.0008804300000000, -0.0044689800000000 ] - [ 0.0037410500000000, -0.0003241100000000, 0.0006427000000000 ] - [ -0.0015059300000000, -0.0002150800000000, -0.0003532800000000 ] - [ 0.0005018800000000, 0.0007564200000000, 0.0000481000000000 ] - [ -0.0018253100000000, -0.0028721800000000, -0.0020471000000000 ] - [ 0.0022741700000000, 0.0009461000000000, 0.0009386900000000 ] - [ -0.0036225300000000, 0.0093199800000000, 0.0107479700000000 ] - [ 0.0060239900000000, -0.0032715200000000, -0.0035631900000000 ] - [ -0.0003176900000000, -0.0002815400000000, -0.0007523900000000 ] - [ -0.0003537700000000, -0.0000936500000000, 0.0008428600000000 ] - [ -0.0004769000000000, 0.0004203500000000, -0.0002793300000000 ] - [ 0.0007124900000000, 0.0004292000000000, -0.0006196500000000 ] - [ -0.0234836700000000, -0.0016136200000000, -0.0032891400000000 ] - [ 0.0034916400000000, -0.0014562700000000, -0.0007408900000000 ] - [ -0.0003175700000000, 0.0002636200000000, 0.0009569300000000 ] - [ 0.0000561200000000, 0.0004836200000000, 0.0005670000000000 ] - [ -0.0004302800000000, 0.0003799800000000, -0.0006219300000000 ] - [ 0.0000937800000000, 0.0003660400000000, -0.0006570600000000 ] - [ -0.0009615700000000, -0.0064014400000000, -0.0028643600000000 ] - [ 0.0020223700000000, 0.0023202600000000, 0.0019929500000000 ] - [ 0.0004540800000000, 0.0005006900000000, 0.0020772400000000 ] - [ 0.0002654700000000, 0.0003031500000000, -0.0000935300000000 ] - [ -0.0028900200000000, -0.0006853200000000, -0.0005265400000000 ] - [ 0.0018881300000000, 0.0001912500000000, -0.0008250900000000 ] - [ -0.0623417900000000, -0.0062679700000000, 0.0013170100000000 ] - [ 0.0114989400000000, -0.0000465200000000, 0.0013349000000000 ] - [ -0.0001332700000000, -0.0003769900000000, -0.0006642400000000 ] - [ 0.0005911600000000, 0.0000338000000000, -0.0000495900000000 ] - [ -0.0010787700000000, 0.0003580400000000, -0.0002475800000000 ] - [ 0.0005137500000000, 0.0000859100000000, -0.0003162000000000 ] - [ -0.0003046300000000, -0.0001523000000000, 0.0005461200000000 ] - [ -0.0002422900000000, -0.0001391800000000, 0.0003875000000000 ] - [ -0.0012118400000000, -0.0002777200000000, -0.0002045400000000 ] - [ 0.0006343000000000, 0.0001075900000000, -0.0000935300000000 ] - [ -0.0005113400000000, 0.0002012000000000, 0.0005277600000000 ] - [ -0.0001283700000000, 0.0002715700000000, 0.0003147900000000 ] - [ 0.0000930100000000, -0.0001051100000000, 0.0004456000000000 ] - [ 0.0005141000000000, -0.0002830300000000, 0.0005112300000000 ] - [ 0.0002647700000000, 0.0009737200000000, -0.0000788600000000 ] - [ 0.0004963100000000, -0.0015674800000000, 0.0006434700000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016804900000000, 0.0020944700000000, -0.0013825000000000 ] - [ -0.0003557100000000, 0.0004315500000000, -0.0004385700000000 ] - [ -0.0001346400000000, -0.0001014400000000, -0.0001312300000000 ] - [ -0.0003212000000000, -0.0000556600000000, -0.0000498700000000 ] - [ 0.0104826200000000, 0.0075372700000000, 0.0067503700000000 ] - [ -0.0012676300000000, -0.0003012700000000, -0.0012483200000000 ] - [ 0.0001320800000000, 0.0000804500000000, 0.0000303100000000 ] - [ 0.0002208100000000, -0.0000384100000000, 0.0002790100000000 ] - [ 0.0001124000000000, 0.0000435900000000, -0.0003899300000000 ] - [ -0.0000320200000000, 0.0000009800000000, -0.0003546000000000 ] - [ -0.0112996000000000, 0.0035228100000000, 0.0090536600000000 ] - [ 0.0014957200000000, -0.0000522700000000, -0.0003799700000000 ] - [ 0.0000158500000000, -0.0000244000000000, 0.0003353900000000 ] - [ 0.0000556500000000, -0.0000590600000000, 0.0004697900000000 ] - [ 0.0000943000000000, 0.0003122000000000, 0.0001737500000000 ] - [ -0.0011495600000000, 0.0016387500000000, -0.0008604700000000 ] - [ 0.0007804200000000, 0.0010390300000000, -0.0011087500000000 ] - [ -0.0011536600000000, 0.0003867600000000, -0.0009199000000000 ] - [ 0.0002547200000000, 0.0010544100000000, -0.0009084000000000 ] - [ -0.0000813000000000, 0.0005644200000000, -0.0001399500000000 ] - [ -0.0016064800000000, 0.0134939000000000, -0.0155468100000000 ] - [ -0.0001730200000000, -0.0009872100000000, -0.0000168600000000 ] - [ -0.0047395000000000, -0.1750881000000000, -0.0164209000000000 ] - [ -0.0000703000000000, -0.0025673500000000, -0.0007283200000000 ] - [ 0.0002927300000000, -0.0004277200000000, 0.0011753400000000 ] - [ -0.0000553400000000, -0.0000078300000000, 0.0008475200000000 ] - [ -0.0005158900000000, 0.0013776900000000, 0.0026138700000000 ] - [ 0.0002823300000000, 0.0006403900000000, 0.0022725400000000 ] - [ 0.0008054400000000, 0.0015596800000000, 0.0021936000000000 ] - [ -0.0005711800000000, 0.0023073000000000, 0.0028874100000000 ] - [ 0.0024844800000000, 0.0142083500000000, 0.0094589400000000 ] - [ -0.0017699500000000, 0.0014458800000000, -0.0002816900000000 ] - [ 0.0004728800000000, 0.0008462600000000, -0.0001042600000000 ] - [ 0.0003672300000000, 0.0008461700000000, -0.0002514300000000 ] - [ -0.0010131200000000, 0.0029998700000000, -0.0000172000000000 ] - [ 0.0000675000000000, 0.0032688300000000, 0.0004338400000000 ] - [ -0.0002561600000000, -0.0012077200000000, -0.0001731100000000 ] - [ -0.0004847800000000, -0.0009950300000000, 0.0003301600000000 ] - [ -0.0007551500000000, -0.0015677600000000, -0.0001544700000000 ] - [ -0.0002653800000000, -0.0018839000000000, -0.0000489200000000 ] - [ -0.0009697400000000, 0.0077768000000000, 0.0005651000000000 ] - [ -0.0006488900000000, 0.0025698900000000, 0.0005258400000000 ] - [ 0.0005485300000000, 0.0004261100000000, 0.0006032900000000 ] - [ 0.0004415800000000, 0.0002769200000000, 0.0004741300000000 ] - [ -0.0020396600000000, 0.0002904000000000, -0.0019432000000000 ] - [ 0.0015191400000000, -0.0009230300000000, -0.0027273700000000 ] - [ 0.0004343700000000, -0.0081290100000000, -0.0036429000000000 ] - [ -0.0014158300000000, -0.0081299500000000, 0.0000561400000000 ] - [ 0.0092901200000000, 0.0026078000000000, 0.0034247100000000 ] - [ -0.0224545300000000, -0.0011475800000000, -0.0006551900000000 ] - [ 0.0011253000000000, 0.0047966000000000, -0.0114715600000000 ] - [ -0.0005329800000000, -0.0001220700000000, -0.0009311800000000 ] - [ 0.0000854100000000, 0.0005876600000000, 0.0003834200000000 ] - [ -0.0000698900000000, 0.0005686500000000, 0.0004866500000000 ] - [ -0.0041595700000000, 0.0017802300000000, 0.0009863000000000 ] - [ 0.0036596400000000, 0.0037472300000000, 0.0023609900000000 ] - [ 0.0027127500000000, -0.0048323300000000, -0.0043128700000000 ] - [ 0.0000444300000000, -0.0012233800000000, -0.0012257400000000 ] - [ 0.0005566300000000, -0.0011249000000000, 0.0012811900000000 ] - [ 0.0002389700000000, -0.0008925100000000, 0.0011752300000000 ] - [ 0.0000842200000000, 0.0020316100000000, 0.0009563800000000 ] - [ -0.0002206800000000, 0.0006811600000000, -0.0008618000000000 ] - [ 0.0009649400000000, 0.0023749600000000, 0.0011574600000000 ] - [ -0.0001340300000000, 0.0012344500000000, 0.0002613600000000 ] - [ -0.0003707900000000, 0.0212671100000000, -0.0049446400000000 ] - [ 0.0000378600000000, 0.0014378900000000, 0.0008626300000000 ] - [ -0.0000912000000000, -0.0006433500000000, 0.0005465800000000 ] - [ -0.0001747900000000, -0.0004474400000000, 0.0004923700000000 ] - [ 0.0036050200000000, -0.0065411600000000, 0.0016365700000000 ] - [ -0.0016814100000000, -0.0008856300000000, 0.0000233000000000 ] - [ 0.0005157200000000, 0.0009995700000000, -0.0001296600000000 ] - [ -0.0014053400000000, 0.0022850100000000, 0.0001390700000000 ] - [ -0.0001784100000000, 0.0007144100000000, 0.0003963100000000 ] - [ -0.0000128800000000, 0.0004695500000000, 0.0002164700000000 ] - [ 0.0005817200000000, -0.0011836000000000, -0.0007370700000000 ] - [ -0.0003682500000000, -0.0012961700000000, -0.0011317900000000 ] - [ -0.0006868600000000, -0.0014538100000000, -0.0010765500000000 ] - [ 0.0000215400000000, -0.0013224700000000, -0.0010564900000000 ] - [ -0.0084056600000000, 0.0387343200000000, 0.0224181000000000 ] - [ -0.0025905300000000, -0.0009484400000000, 0.0006753600000000 ] - [ 0.0015122200000000, -0.0017421900000000, 0.0008651400000000 ] - [ 0.0002437500000000, 0.0000073700000000, 0.0002665000000000 ] - [ 0.0001485400000000, -0.0010637200000000, 0.0007221200000000 ] - [ 0.0005513800000000, -0.0008028000000000, 0.0005942600000000 ] - [ 0.0010077300000000, 0.0003019500000000, 0.0006950700000000 ] - [ -0.0049572700000000, -0.0038858900000000, 0.0033517600000000 ] - [ 0.0004542000000000, 0.0010033100000000, 0.0067551900000000 ] - [ -0.0009168700000000, 0.0007368900000000, 0.0006578300000000 ] - [ -0.0028112500000000, 0.0005959900000000, 0.0016786600000000 ] - [ 0.0009520600000000, 0.0005337900000000, 0.0000633900000000 ] - [ -0.0005235600000000, -0.0001709400000000, -0.0012973400000000 ] - [ -0.0007973400000000, -0.0001551400000000, -0.0007018300000000 ] - [ -0.0000095700000000, -0.0037775700000000, -0.0031369500000000 ] - [ 0.0002837300000000, -0.0016368200000000, -0.0011600700000000 ] - [ -0.0028451600000000, -0.0014265200000000, -0.0028590000000000 ] - [ 0.0073490700000000, -0.0041001000000000, -0.0021988500000000 ] - [ -0.0003245900000000, 0.0002752100000000, -0.0012746000000000 ] - [ -0.0004207200000000, 0.0004675900000000, -0.0008130700000000 ] - [ 0.0000290200000000, 0.0007814200000000, -0.0004883300000000 ] - [ 0.0002554200000000, 0.0006653600000000, -0.0007937700000000 ] - [ 0.0121950400000000, 0.0662789400000000, -0.0041830600000000 ] - [ 0.0002330400000000, 0.0017618000000000, 0.0002130400000000 ] - [ 0.0002392300000000, -0.0004262700000000, 0.0014431700000000 ] - [ -0.0004263700000000, -0.0000226100000000, 0.0014357400000000 ] - [ -0.0002489500000000, 0.0000167100000000, -0.0008903800000000 ] - [ -0.0001098100000000, 0.0000711400000000, -0.0008198400000000 ] - [ 0.0065347500000000, 0.0022235800000000, -0.0035953600000000 ] - [ -0.0051988500000000, 0.0022948900000000, -0.0038126300000000 ] - [ 0.0000123000000000, 0.0008742300000000, -0.0001335800000000 ] - [ 0.0002490000000000, 0.0009219800000000, -0.0004694500000000 ] - [ -0.0002574700000000, -0.0078853000000000, 0.0002117500000000 ] - [ 0.0006169100000000, -0.0023080100000000, -0.0000269500000000 ] - [ 0.0084304600000000, 0.0241689800000000, 0.0026345200000000 ] - [ 0.0062208000000000, 0.0062080000000000, 0.0046023400000000 ] - [ 0.0005329100000000, -0.0014034400000000, -0.0013973200000000 ] - [ 0.0005261800000000, -0.0009046100000000, -0.0009364300000000 ] - [ 0.0002848400000000, -0.0026822800000000, -0.0006168800000000 ] - [ -0.0001904000000000, -0.0009143800000000, -0.0002975700000000 ] - [ -0.0001163800000000, 0.0004822200000000, 0.0000714100000000 ] - [ -0.0002120900000000, 0.0005185400000000, 0.0002048000000000 ] - [ 0.0000707700000000, 0.0017773100000000, 0.0010538000000000 ] - [ -0.0000265400000000, 0.0006216000000000, -0.0000882600000000 ] - [ 0.0010804000000000, -0.0016135300000000, -0.0007263200000000 ] - [ -0.0006564300000000, -0.0033376800000000, -0.0005701400000000 ] - [ 0.0003193100000000, -0.0006754100000000, 0.0004116700000000 ] - [ 0.0003854600000000, -0.0006224000000000, 0.0003881100000000 ] - [ -0.0004944000000000, -0.0022058400000000, 0.0012740500000000 ] - [ 0.0009434400000000, -0.0025727900000000, 0.0011876600000000 ]- atom: 23 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018595500000000, -0.0020112800000000, 0.0008333700000000 ] - [ 0.0001427300000000, -0.0003712800000000, -0.0000925200000000 ] - [ -0.0000756400000000, 0.0000382500000000, -0.0004020500000000 ] - [ 0.0001116600000000, -0.0000073500000000, -0.0004839500000000 ] - [ -0.0104424000000000, -0.0076670100000000, -0.0073625300000000 ] - [ 0.0014837300000000, 0.0003678200000000, 0.0007200400000000 ] - [ 0.0000777000000000, -0.0001434800000000, 0.0005037000000000 ] - [ -0.0000114100000000, -0.0000242800000000, 0.0002543400000000 ] - [ 0.0000971700000000, -0.0001063400000000, -0.0001430900000000 ] - [ 0.0002421600000000, -0.0000637100000000, -0.0001786800000000 ] - [ 0.0115967900000000, -0.0034894400000000, -0.0085923200000000 ] - [ -0.0012935100000000, 0.0001154800000000, 0.0009207300000000 ] - [ -0.0002258300000000, -0.0000386500000000, 0.0001977600000000 ] - [ -0.0002654500000000, -0.0000040300000000, 0.0000639700000000 ] - [ -0.0003018600000000, -0.0002531600000000, 0.0003618300000000 ] - [ 0.0009225100000000, -0.0015706300000000, 0.0013802000000000 ] - [ -0.0009103700000000, -0.0015395400000000, 0.0007136600000000 ] - [ 0.0010357900000000, -0.0008903100000000, 0.0005238800000000 ] - [ -0.0003846200000000, -0.0005783600000000, 0.0013098300000000 ] - [ -0.0000454700000000, -0.0000860200000000, 0.0005351800000000 ] - [ 0.0017170000000000, -0.0141090700000000, 0.0159858600000000 ] - [ 0.0003004700000000, 0.0005123900000000, 0.0004088300000000 ] - [ 0.0078337900000000, 0.1813893300000000, 0.0148195700000000 ] - [ 0.0009290100000000, 0.0032945600000000, 0.0012741800000000 ] - [ -0.0001683300000000, 0.0009154800000000, -0.0007888200000000 ] - [ 0.0001819200000000, 0.0004925700000000, -0.0004597100000000 ] - [ 0.0006443700000000, -0.0018661600000000, -0.0030205300000000 ] - [ -0.0001559300000000, -0.0011255000000000, -0.0026775500000000 ] - [ -0.0009315400000000, -0.0010809700000000, -0.0025890200000000 ] - [ 0.0004438600000000, -0.0018359400000000, -0.0032895700000000 ] - [ -0.0026225200000000, -0.0146245000000000, -0.0089043800000000 ] - [ 0.0016416300000000, -0.0019487100000000, 0.0006744000000000 ] - [ 0.0003964200000000, -0.0015537400000000, -0.0004347400000000 ] - [ 0.0005003400000000, -0.0015538400000000, -0.0002876300000000 ] - [ 0.0001522800000000, -0.0022989000000000, -0.0005269900000000 ] - [ -0.0009405600000000, -0.0025671700000000, -0.0009759800000000 ] - [ -0.0006129400000000, 0.0005062300000000, 0.0007155000000000 ] - [ -0.0003835700000000, 0.0002927700000000, 0.0002097300000000 ] - [ -0.0001124900000000, 0.0008661300000000, -0.0003877000000000 ] - [ -0.0006042500000000, 0.0011835000000000, -0.0004911900000000 ] - [ 0.0000896100000000, -0.0070412900000000, -0.0000306900000000 ] - [ -0.0002168500000000, -0.0018734000000000, 0.0000145000000000 ] - [ 0.0003197600000000, -0.0011335400000000, -0.0000627800000000 ] - [ 0.0004268600000000, -0.0009838000000000, 0.0000653900000000 ] - [ 0.0021735200000000, 0.0001956500000000, 0.0015576300000000 ] - [ -0.0013994600000000, 0.0014105000000000, 0.0023456000000000 ] - [ 0.0003638000000000, 0.0088794400000000, 0.0031705000000000 ] - [ 0.0023654700000000, 0.0088786600000000, -0.0005615400000000 ] - [ -0.0095376900000000, -0.0025751700000000, -0.0020682700000000 ] - [ 0.0221813100000000, 0.0012856800000000, 0.0020767200000000 ] - [ -0.0014347300000000, -0.0047475300000000, 0.0100653700000000 ] - [ 0.0002536500000000, 0.0002563600000000, -0.0004631300000000 ] - [ -0.0003697200000000, -0.0007324200000000, 0.0010217000000000 ] - [ -0.0002128700000000, -0.0007131200000000, 0.0009179900000000 ] - [ 0.0044602000000000, -0.0016458500000000, 0.0004218500000000 ] - [ -0.0033873400000000, -0.0036146100000000, -0.0009641000000000 ] - [ -0.0024357000000000, 0.0047146100000000, 0.0029138400000000 ] - [ 0.0002366200000000, 0.0010880800000000, -0.0001769700000000 ] - [ -0.0002768500000000, 0.0009907600000000, 0.0001176400000000 ] - [ 0.0000440400000000, 0.0007569300000000, 0.0002251400000000 ] - [ 0.0001933300000000, -0.0018902000000000, -0.0023680900000000 ] - [ 0.0005063100000000, -0.0005411200000000, -0.0005423400000000 ] - [ -0.0012478500000000, -0.0025169100000000, -0.0025574600000000 ] - [ -0.0001513100000000, -0.0013801400000000, -0.0016664100000000 ] - [ 0.0009199800000000, -0.0211312200000000, 0.0044002600000000 ] - [ 0.0005179100000000, -0.0011658900000000, -0.0015842100000000 ] - [ -0.0000088100000000, 0.0006182800000000, 0.0003533100000000 ] - [ 0.0000758700000000, 0.0004199800000000, 0.0004091800000000 ] - [ -0.0035016100000000, 0.0065695500000000, -0.0007321000000000 ] - [ 0.0017889800000000, 0.0009178900000000, 0.0008786800000000 ] - [ -0.0004162900000000, -0.0010352200000000, -0.0007714000000000 ] - [ 0.0015085300000000, -0.0023221700000000, -0.0010445800000000 ] - [ 0.0002802500000000, -0.0007494800000000, 0.0005054200000000 ] - [ 0.0001129200000000, -0.0005030300000000, 0.0006861300000000 ] - [ -0.0004852800000000, 0.0012165600000000, -0.0001624400000000 ] - [ 0.0004706300000000, 0.0013279000000000, 0.0002330400000000 ] - [ 0.0005868200000000, 0.0014274800000000, 0.0001751300000000 ] - [ -0.0001192100000000, 0.0012963600000000, 0.0001558800000000 ] - [ 0.0073257700000000, -0.0378324500000000, -0.0202410100000000 ] - [ 0.0025401800000000, 0.0010007700000000, 0.0002619600000000 ] - [ -0.0006691200000000, 0.0023530800000000, -0.0011115100000000 ] - [ 0.0005963600000000, 0.0005638100000000, -0.0004864400000000 ] - [ 0.0006972200000000, 0.0005074600000000, -0.0005103500000000 ] - [ 0.0002912000000000, 0.0002450400000000, -0.0003809900000000 ] - [ -0.0018576200000000, 0.0002589400000000, -0.0004853200000000 ] - [ 0.0041303100000000, 0.0044698000000000, -0.0031447500000000 ] - [ -0.0013033200000000, -0.0015785600000000, -0.0070038100000000 ] - [ 0.0000764100000000, -0.0013052300000000, -0.0008749800000000 ] - [ 0.0027444800000000, -0.0005428900000000, -0.0026060400000000 ] - [ -0.0010724100000000, -0.0004976100000000, -0.0009732900000000 ] - [ -0.0003187900000000, 0.0007323500000000, 0.0010913700000000 ] - [ -0.0000444400000000, 0.0007188300000000, 0.0004917300000000 ] - [ 0.0008606900000000, 0.0032305600000000, 0.0029212800000000 ] - [ 0.0005580100000000, 0.0010814100000000, 0.0009497300000000 ] - [ 0.0036695900000000, 0.0020333800000000, 0.0030914500000000 ] - [ -0.0065447400000000, 0.0046769700000000, 0.0024284900000000 ] - [ -0.0005187200000000, -0.0008423300000000, 0.0014969500000000 ] - [ -0.0004226900000000, -0.0010359700000000, 0.0010321300000000 ] - [ 0.0003074300000000, 0.0000068100000000, -0.0008927800000000 ] - [ 0.0000793900000000, 0.0001233100000000, -0.0005851400000000 ] - [ -0.0135658600000000, -0.0729514900000000, 0.0033835300000000 ] - [ -0.0005670000000000, -0.0025655400000000, -0.0015952300000000 ] - [ -0.0005755200000000, 0.0012171000000000, -0.0000674400000000 ] - [ 0.0000928000000000, 0.0008124600000000, -0.0000597900000000 ] - [ -0.0000857600000000, 0.0007731100000000, -0.0004868100000000 ] - [ -0.0002254300000000, 0.0007189800000000, -0.0005574300000000 ] - [ -0.0068922900000000, -0.0030397000000000, 0.0049898700000000 ] - [ 0.0049050400000000, -0.0031051400000000, 0.0052201000000000 ] - [ 0.0003230800000000, -0.0000856600000000, 0.0015130500000000 ] - [ 0.0000866300000000, -0.0001331300000000, 0.0018495600000000 ] - [ 0.0005921200000000, 0.0070439100000000, -0.0016004300000000 ] - [ -0.0002814700000000, 0.0015303600000000, -0.0013561700000000 ] - [ -0.0080663700000000, -0.0240156100000000, -0.0019078300000000 ] - [ -0.0056967500000000, -0.0059345900000000, -0.0038918900000000 ] - [ 0.0000080200000000, 0.0011274900000000, 0.0006941800000000 ] - [ 0.0000139400000000, 0.0006296200000000, 0.0002348400000000 ] - [ -0.0008252600000000, 0.0029555200000000, -0.0000758400000000 ] - [ -0.0003498300000000, 0.0011943000000000, -0.0004061000000000 ] - [ -0.0004251600000000, -0.0007630500000000, 0.0006341300000000 ] - [ -0.0003295500000000, -0.0007991700000000, 0.0004989400000000 ] - [ -0.0006135900000000, -0.0020623800000000, -0.0017613900000000 ] - [ -0.0005146400000000, -0.0009019100000000, -0.0006157000000000 ] - [ -0.0016286600000000, 0.0018940200000000, 0.0014298700000000 ] - [ 0.0001213000000000, 0.0036104200000000, 0.0012755600000000 ] - [ 0.0002210500000000, 0.0004002200000000, 0.0002901700000000 ] - [ 0.0001552700000000, 0.0003464500000000, 0.0003145100000000 ] - [ 0.0008201400000000, 0.0014253500000000, 0.0001127800000000 ] - [ -0.0005993200000000, 0.0017908400000000, 0.0002002600000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000259000000000, -0.0008199500000000, -0.0018081600000000 ] - [ 0.0003967500000000, 0.0001549100000000, -0.0014314300000000 ] - [ -0.0005600600000000, 0.0000094700000000, 0.0004053000000000 ] - [ -0.0005810500000000, -0.0000020100000000, 0.0004380800000000 ] - [ 0.0009993000000000, 0.0091467400000000, -0.0036569000000000 ] - [ -0.0008883100000000, 0.0000436500000000, -0.0015966100000000 ] - [ -0.0000851700000000, -0.0001520900000000, 0.0009694700000000 ] - [ -0.0001251500000000, -0.0000546700000000, 0.0007231700000000 ] - [ 0.0002600900000000, -0.0000742300000000, 0.0003148300000000 ] - [ 0.0003915700000000, -0.0000059000000000, 0.0002264900000000 ] - [ -0.0003260000000000, 0.0044430700000000, -0.0021102700000000 ] - [ 0.0004865900000000, -0.0005073900000000, -0.0010927200000000 ] - [ 0.0001919100000000, -0.0000441700000000, 0.0007945200000000 ] - [ 0.0004861600000000, 0.0000214800000000, 0.0011826300000000 ] - [ -0.0005808700000000, 0.0000606600000000, -0.0005810800000000 ] - [ -0.0004148200000000, -0.0010284000000000, -0.0018431500000000 ] - [ -0.0028593000000000, -0.0046467500000000, 0.0003435000000000 ] - [ 0.0044080900000000, -0.0043412800000000, 0.0005339600000000 ] - [ -0.0016197400000000, -0.0018818500000000, 0.0046722100000000 ] - [ 0.0000437400000000, 0.0000441900000000, 0.0018590400000000 ] - [ -0.0012459000000000, -0.0065458500000000, -0.0014699500000000 ] - [ 0.0000974500000000, -0.0001361200000000, -0.0009270500000000 ] - [ 0.0068137500000000, -0.0168016000000000, -0.1487253500000000 ] - [ -0.0009985900000000, -0.0006429800000000, -0.0020998500000000 ] - [ -0.0000181400000000, 0.0012642900000000, 0.0018408700000000 ] - [ -0.0000828700000000, 0.0006147700000000, 0.0011036600000000 ] - [ -0.0003990200000000, 0.0012764800000000, 0.0011579200000000 ] - [ 0.0005459600000000, 0.0010835100000000, 0.0004744000000000 ] - [ 0.0008229000000000, 0.0010234100000000, 0.0019943100000000 ] - [ -0.0006116000000000, 0.0021355900000000, 0.0031994400000000 ] - [ 0.0054427000000000, 0.0139723300000000, 0.0020590300000000 ] - [ -0.0023923500000000, 0.0010329400000000, -0.0014586300000000 ] - [ 0.0004850000000000, -0.0003371200000000, 0.0011107200000000 ] - [ 0.0001701100000000, -0.0001886400000000, 0.0011106700000000 ] - [ -0.0003408000000000, 0.0000966600000000, -0.0014980900000000 ] - [ -0.0004832400000000, -0.0003511900000000, -0.0016469200000000 ] - [ -0.0006542200000000, 0.0000941500000000, 0.0033868200000000 ] - [ -0.0006233100000000, -0.0004116900000000, 0.0018689000000000 ] - [ 0.0006088300000000, -0.0002327800000000, 0.0017114300000000 ] - [ -0.0010583300000000, -0.0001260400000000, 0.0025044400000000 ] - [ -0.0004833400000000, 0.0006519600000000, -0.0011520200000000 ] - [ -0.0004110400000000, 0.0006066800000000, -0.0009673900000000 ] - [ 0.0004948600000000, -0.0006865800000000, 0.0019993700000000 ] - [ 0.0005491000000000, -0.0005572600000000, 0.0015326400000000 ] - [ 0.0023564300000000, -0.0010526800000000, 0.0007131900000000 ] - [ -0.0011047300000000, -0.0014558000000000, 0.0001610600000000 ] - [ -0.0119217100000000, 0.0000424200000000, -0.0048359900000000 ] - [ 0.0217401700000000, 0.0037481500000000, -0.0048592900000000 ] - [ 0.0104891600000000, 0.0002298300000000, -0.0018851300000000 ] - [ -0.0267921600000000, -0.0008847400000000, -0.0041144900000000 ] - [ -0.0126031400000000, -0.0175596000000000, 0.0269601000000000 ] - [ 0.0023246100000000, 0.0008081800000000, -0.0021606900000000 ] - [ -0.0007046900000000, -0.0014804400000000, 0.0027311100000000 ] - [ 0.0004144700000000, -0.0013233100000000, 0.0026155600000000 ] - [ 0.0008501900000000, -0.0005987600000000, -0.0007562900000000 ] - [ -0.0003912900000000, -0.0005883700000000, -0.0006502800000000 ] - [ 0.0000615800000000, 0.0002309500000000, 0.0053303700000000 ] - [ 0.0005601200000000, -0.0000387600000000, -0.0000427600000000 ] - [ -0.0009113600000000, -0.0003050300000000, 0.0027578300000000 ] - [ 0.0006543600000000, -0.0009151900000000, 0.0031004000000000 ] - [ 0.0001177300000000, 0.0009109600000000, -0.0020649000000000 ] - [ -0.0002682900000000, 0.0005020200000000, -0.0012301200000000 ] - [ 0.0008630200000000, 0.0018042400000000, 0.0017108200000000 ] - [ -0.0006118000000000, 0.0008774600000000, 0.0005281800000000 ] - [ 0.0094082100000000, -0.0038105600000000, 0.0408129800000000 ] - [ 0.0001592400000000, -0.0003073900000000, 0.0031295300000000 ] - [ -0.0002287400000000, 0.0012730000000000, -0.0011765300000000 ] - [ 0.0003174500000000, 0.0005487500000000, -0.0004831900000000 ] - [ -0.0002497300000000, 0.0005392300000000, 0.0013789300000000 ] - [ 0.0003784800000000, 0.0001533500000000, 0.0011497300000000 ] - [ -0.0008078300000000, -0.0000153000000000, -0.0012070300000000 ] - [ 0.0013334800000000, 0.0007125900000000, -0.0028620000000000 ] - [ 0.0004448200000000, -0.0003405700000000, -0.0014462900000000 ] - [ -0.0002565400000000, 0.0001740100000000, -0.0005296100000000 ] - [ 0.0004412300000000, -0.0006438700000000, -0.0002713800000000 ] - [ 0.0001215000000000, -0.0003748400000000, 0.0000315400000000 ] - [ -0.0007403100000000, -0.0008415100000000, -0.0015081400000000 ] - [ 0.0003410300000000, -0.0009307000000000, -0.0014509900000000 ] - [ -0.0104388600000000, 0.0197978300000000, 0.0443553600000000 ] - [ 0.0000591900000000, 0.0019316100000000, 0.0019510100000000 ] - [ -0.0011941800000000, 0.0091523300000000, -0.0105382700000000 ] - [ 0.0005749800000000, 0.0011117400000000, -0.0008054000000000 ] - [ 0.0015806100000000, 0.0017026700000000, -0.0018788500000000 ] - [ -0.0002217800000000, 0.0009607000000000, -0.0013331900000000 ] - [ -0.0009426900000000, 0.0009116800000000, 0.0008813900000000 ] - [ 0.0000607600000000, 0.0011783900000000, 0.0014018100000000 ] - [ -0.0009307900000000, 0.0021581100000000, -0.0030225700000000 ] - [ -0.0000761900000000, 0.0000492700000000, -0.0000297100000000 ] - [ 0.0113976700000000, 0.0035284700000000, -0.0033411800000000 ] - [ -0.0063143900000000, 0.0007190900000000, -0.0005918200000000 ] - [ -0.0006315000000000, -0.0007930700000000, -0.0002428800000000 ] - [ -0.0006837800000000, -0.0001335700000000, -0.0003312700000000 ] - [ -0.0004243300000000, -0.0037147300000000, -0.0030126100000000 ] - [ 0.0004323800000000, -0.0012387000000000, -0.0008362100000000 ] - [ -0.0037126600000000, -0.0011531600000000, 0.0003496700000000 ] - [ 0.0088668500000000, -0.0027765900000000, -0.0033353300000000 ] - [ -0.0000214500000000, -0.0004025700000000, -0.0009628400000000 ] - [ -0.0010529600000000, -0.0005701700000000, -0.0016575100000000 ] - [ 0.0004625400000000, 0.0001169200000000, -0.0033583500000000 ] - [ 0.0002869500000000, 0.0002525400000000, -0.0021347100000000 ] - [ 0.0012623400000000, -0.0099675500000000, 0.0245087300000000 ] - [ 0.0002736200000000, 0.0000721300000000, 0.0013891600000000 ] - [ -0.0006405800000000, 0.0009566600000000, -0.0006065900000000 ] - [ 0.0000583500000000, 0.0008537700000000, -0.0002854800000000 ] - [ -0.0001352000000000, 0.0002072600000000, -0.0020248900000000 ] - [ -0.0001985000000000, 0.0002466800000000, -0.0017201200000000 ] - [ 0.0017133600000000, -0.0033607200000000, 0.0025386400000000 ] - [ -0.0023140900000000, -0.0034834200000000, 0.0032038300000000 ] - [ -0.0000549200000000, 0.0003641000000000, -0.0008616600000000 ] - [ 0.0002181800000000, 0.0002579600000000, -0.0014874200000000 ] - [ -0.0006992800000000, -0.0025723600000000, 0.0033496500000000 ] - [ 0.0005196900000000, -0.0011346000000000, 0.0012660400000000 ] - [ -0.0022378700000000, 0.0020697700000000, 0.0279014700000000 ] - [ 0.0050337700000000, 0.0041059700000000, 0.0108582800000000 ] - [ 0.0004978500000000, -0.0009607100000000, -0.0024698500000000 ] - [ 0.0004646600000000, -0.0005561800000000, -0.0016529000000000 ] - [ -0.0002728200000000, -0.0001402000000000, 0.0012330200000000 ] - [ -0.0002721800000000, -0.0000823000000000, 0.0006669900000000 ] - [ 0.0000671600000000, 0.0003385300000000, -0.0014737800000000 ] - [ -0.0001228600000000, 0.0002545600000000, -0.0020789800000000 ] - [ -0.0010620500000000, -0.0011075300000000, -0.0035019300000000 ] - [ -0.0000882800000000, -0.0002993200000000, -0.0017522300000000 ] - [ -0.0005590000000000, 0.0004383400000000, 0.0018052400000000 ] - [ -0.0000810300000000, 0.0006098200000000, 0.0018554300000000 ] - [ 0.0001068600000000, 0.0005710400000000, -0.0014315300000000 ] - [ -0.0000780100000000, 0.0004745700000000, -0.0013290300000000 ] - [ 0.0005749400000000, 0.0010667600000000, 0.0025453800000000 ] - [ -0.0006612100000000, 0.0017001000000000, 0.0029995500000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001864200000000, 0.0008724400000000, 0.0012811300000000 ] - [ -0.0006077200000000, -0.0000927000000000, 0.0009006300000000 ] - [ 0.0003519800000000, -0.0000707800000000, -0.0009393300000000 ] - [ 0.0003709900000000, -0.0000603900000000, -0.0009719300000000 ] - [ -0.0008179700000000, -0.0090643100000000, 0.0032082400000000 ] - [ 0.0011006500000000, 0.0000239800000000, 0.0010712500000000 ] - [ 0.0002950200000000, 0.0000872200000000, -0.0004329300000000 ] - [ 0.0003347600000000, -0.0000085000000000, -0.0001895400000000 ] - [ -0.0000518200000000, 0.0000099700000000, -0.0008479200000000 ] - [ -0.0001800500000000, -0.0000573400000000, -0.0007591800000000 ] - [ 0.0005114800000000, -0.0043912500000000, 0.0027092200000000 ] - [ -0.0002739800000000, 0.0005729300000000, 0.0016332200000000 ] - [ -0.0004014400000000, -0.0000186000000000, -0.0002612600000000 ] - [ -0.0006970400000000, -0.0000830600000000, -0.0006493600000000 ] - [ 0.0003707300000000, -0.0000009300000000, 0.0011178900000000 ] - [ 0.0002091900000000, 0.0010924500000000, 0.0023836100000000 ] - [ 0.0027506300000000, 0.0041909200000000, -0.0007311000000000 ] - [ -0.0045401500000000, 0.0038624300000000, -0.0009245400000000 ] - [ 0.0014919600000000, 0.0023734500000000, -0.0042798100000000 ] - [ -0.0001694800000000, 0.0004384800000000, -0.0014662300000000 ] - [ 0.0013511200000000, 0.0060204200000000, 0.0017765500000000 ] - [ 0.0000296000000000, -0.0003451800000000, 0.0013097700000000 ] - [ -0.0025644700000000, 0.0144317400000000, 0.1523202100000000 ] - [ 0.0018516200000000, 0.0013595700000000, 0.0026500800000000 ] - [ 0.0001426500000000, -0.0007877500000000, -0.0014473100000000 ] - [ 0.0002112700000000, -0.0001352600000000, -0.0007091100000000 ] - [ 0.0005261000000000, -0.0017658700000000, -0.0015505500000000 ] - [ -0.0004220400000000, -0.0015668200000000, -0.0008574900000000 ] - [ -0.0009472800000000, -0.0005400600000000, -0.0023903700000000 ] - [ 0.0004850800000000, -0.0016554400000000, -0.0036058700000000 ] - [ -0.0055766200000000, -0.0144072500000000, -0.0017071300000000 ] - [ 0.0022621500000000, -0.0015309700000000, 0.0018456000000000 ] - [ 0.0003849300000000, -0.0003733500000000, -0.0016537900000000 ] - [ 0.0006980800000000, -0.0005191500000000, -0.0016538200000000 ] - [ -0.0005310200000000, 0.0006064200000000, 0.0009627200000000 ] - [ -0.0003830900000000, 0.0010585400000000, 0.0011136400000000 ] - [ -0.0002186800000000, -0.0007943900000000, -0.0028390100000000 ] - [ -0.0002431200000000, -0.0002911600000000, -0.0013284000000000 ] - [ -0.0014651400000000, -0.0004660400000000, -0.0022492600000000 ] - [ 0.0001812200000000, -0.0005683600000000, -0.0030381800000000 ] - [ -0.0003872600000000, 0.0000562300000000, 0.0016946500000000 ] - [ -0.0004568100000000, 0.0000954200000000, 0.0015093300000000 ] - [ 0.0003725200000000, -0.0000204400000000, -0.0014602300000000 ] - [ 0.0003195400000000, -0.0001484500000000, -0.0009939600000000 ] - [ -0.0021987000000000, 0.0015227800000000, -0.0011061800000000 ] - [ 0.0012209400000000, 0.0019215600000000, -0.0005640500000000 ] - [ 0.0128825100000000, 0.0006601800000000, 0.0043791300000000 ] - [ -0.0209368000000000, -0.0030652100000000, 0.0043557700000000 ] - [ -0.0107634500000000, -0.0001215600000000, 0.0031169000000000 ] - [ 0.0265012400000000, 0.0010467500000000, 0.0055269200000000 ] - [ 0.0121828600000000, 0.0178185200000000, -0.0286296800000000 ] - [ -0.0026128300000000, -0.0006759700000000, 0.0007746200000000 ] - [ 0.0004247700000000, 0.0013412600000000, -0.0013290100000000 ] - [ -0.0006982200000000, 0.0011827400000000, -0.0012114200000000 ] - [ -0.0005808500000000, 0.0007351000000000, 0.0021516200000000 ] - [ 0.0006830800000000, 0.0007296700000000, 0.0020426700000000 ] - [ 0.0002018600000000, -0.0003649200000000, -0.0066727700000000 ] - [ -0.0002713500000000, -0.0001033800000000, -0.0013687500000000 ] - [ 0.0012015500000000, 0.0001606900000000, -0.0013551200000000 ] - [ -0.0003745500000000, 0.0007723700000000, -0.0016938200000000 ] - [ 0.0001622800000000, -0.0007751800000000, 0.0006780600000000 ] - [ 0.0005548700000000, -0.0003634600000000, -0.0001678900000000 ] - [ -0.0011480400000000, -0.0019479600000000, -0.0031193200000000 ] - [ 0.0003277900000000, -0.0010227500000000, -0.0019374500000000 ] - [ -0.0104297500000000, 0.0050400700000000, -0.0454172800000000 ] - [ 0.0003905700000000, 0.0005892000000000, -0.0038606800000000 ] - [ 0.0001293600000000, -0.0013032200000000, 0.0020766000000000 ] - [ -0.0004193700000000, -0.0005797100000000, 0.0013850800000000 ] - [ 0.0003672500000000, -0.0005199500000000, -0.0004606000000000 ] - [ -0.0002800500000000, -0.0001212100000000, -0.0002455400000000 ] - [ 0.0008967900000000, -0.0000160800000000, 0.0003074900000000 ] - [ -0.0012115400000000, -0.0007404400000000, 0.0019494900000000 ] - [ -0.0003460400000000, 0.0003134500000000, 0.0023473300000000 ] - [ 0.0003586700000000, -0.0002037900000000, 0.0014293500000000 ] - [ -0.0003423800000000, 0.0006792700000000, -0.0006327600000000 ] - [ -0.0000203600000000, 0.0004060200000000, -0.0009394200000000 ] - [ 0.0006413200000000, 0.0008129600000000, 0.0006108200000000 ] - [ -0.0004405200000000, 0.0009021600000000, 0.0005537700000000 ] - [ 0.0091090800000000, -0.0182872200000000, -0.0422538500000000 ] - [ -0.0001062600000000, -0.0018852800000000, -0.0010119000000000 ] - [ 0.0020675600000000, -0.0085540400000000, 0.0103208600000000 ] - [ 0.0002615500000000, -0.0005481900000000, 0.0005856000000000 ] - [ -0.0007389300000000, -0.0022723000000000, 0.0020947200000000 ] - [ 0.0010657600000000, -0.0015243200000000, 0.0015455200000000 ] - [ 0.0000971700000000, -0.0003427200000000, -0.0006564200000000 ] - [ -0.0009082700000000, -0.0006146300000000, -0.0011629300000000 ] - [ 0.0000864100000000, -0.0026777100000000, 0.0027845100000000 ] - [ -0.0007671600000000, -0.0006078500000000, -0.0001756100000000 ] - [ -0.0115389800000000, -0.0035319200000000, 0.0024491200000000 ] - [ 0.0062241600000000, -0.0006840600000000, -0.0003113300000000 ] - [ -0.0002099200000000, 0.0013637900000000, 0.0000222700000000 ] - [ -0.0001610800000000, 0.0006974700000000, 0.0001127900000000 ] - [ 0.0012734700000000, 0.0031616600000000, 0.0028133400000000 ] - [ 0.0004080200000000, 0.0006813700000000, 0.0006294500000000 ] - [ 0.0045261900000000, 0.0017309900000000, -0.0000775800000000 ] - [ -0.0080617000000000, 0.0033538600000000, 0.0035581500000000 ] - [ -0.0008255400000000, -0.0001560700000000, 0.0011734700000000 ] - [ 0.0002121700000000, 0.0000106900000000, 0.0018683800000000 ] - [ -0.0001272500000000, 0.0006668200000000, 0.0019807500000000 ] - [ 0.0000476300000000, 0.0005347800000000, 0.0007565200000000 ] - [ -0.0015211300000000, 0.0096303100000000, -0.0260396300000000 ] - [ -0.0006068800000000, -0.0008698500000000, -0.0027699800000000 ] - [ 0.0002982600000000, -0.0001595300000000, 0.0019798400000000 ] - [ -0.0003916700000000, -0.0000593900000000, 0.0016650800000000 ] - [ -0.0001988300000000, 0.0005852900000000, 0.0006457500000000 ] - [ -0.0001383000000000, 0.0005440700000000, 0.0003415100000000 ] - [ -0.0020571600000000, 0.0025884200000000, -0.0011998200000000 ] - [ 0.0019810300000000, 0.0027078000000000, -0.0018558000000000 ] - [ 0.0003877900000000, 0.0004201100000000, 0.0022432600000000 ] - [ 0.0001198500000000, 0.0005247000000000, 0.0028680600000000 ] - [ 0.0010265700000000, 0.0017891800000000, -0.0047261900000000 ] - [ -0.0001839800000000, 0.0003514000000000, -0.0026469100000000 ] - [ 0.0023240200000000, -0.0018482600000000, -0.0272104500000000 ] - [ -0.0044882200000000, -0.0038096200000000, -0.0101615100000000 ] - [ 0.0000432800000000, 0.0006863600000000, 0.0017712300000000 ] - [ 0.0000744900000000, 0.0002817200000000, 0.0009541100000000 ] - [ -0.0002668900000000, 0.0004180600000000, -0.0019462300000000 ] - [ -0.0002712200000000, 0.0003621600000000, -0.0013758400000000 ] - [ -0.0006123800000000, -0.0006175800000000, 0.0021769500000000 ] - [ -0.0004145100000000, -0.0005327100000000, 0.0027770900000000 ] - [ 0.0005152600000000, 0.0008209600000000, 0.0027820100000000 ] - [ -0.0004514900000000, 0.0000200700000000, 0.0010495400000000 ] - [ 0.0000199300000000, -0.0001590000000000, -0.0011031000000000 ] - [ -0.0004672900000000, -0.0003357000000000, -0.0011499100000000 ] - [ 0.0004339600000000, -0.0008482200000000, 0.0021364800000000 ] - [ 0.0006195200000000, -0.0007521000000000, 0.0020335700000000 ] - [ -0.0002399000000000, -0.0018584500000000, -0.0011790300000000 ] - [ 0.0009972300000000, -0.0024941000000000, -0.0016299100000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0014000700000000, -0.0029202500000000, 0.0032751700000000 ] - [ 0.0025268600000000, 0.0002556900000000, -0.0022645300000000 ] - [ -0.0000760900000000, -0.0000278600000000, -0.0007158400000000 ] - [ 0.0000965600000000, 0.0000493400000000, -0.0000245300000000 ] - [ 0.0015717800000000, -0.0003514000000000, 0.0007385100000000 ] - [ -0.0034482600000000, 0.0001687900000000, -0.0020938400000000 ] - [ -0.0000238600000000, 0.0000077400000000, 0.0001925000000000 ] - [ 0.0001727200000000, -0.0001497200000000, 0.0004953400000000 ] - [ 0.0004811800000000, -0.0000608800000000, -0.0001703500000000 ] - [ -0.0002264300000000, -0.0000908300000000, -0.0001963500000000 ] - [ 0.0007486200000000, 0.0022500600000000, 0.0013000400000000 ] - [ 0.0017940600000000, -0.0002836000000000, -0.0010671800000000 ] - [ -0.0012332300000000, -0.0002454400000000, 0.0008848900000000 ] - [ 0.0004462200000000, 0.0000267800000000, 0.0001971700000000 ] - [ -0.0030687300000000, 0.0017448700000000, -0.0025797700000000 ] - [ 0.0022623100000000, -0.0001081700000000, 0.0016655300000000 ] - [ -0.0029341800000000, -0.0016262600000000, 0.0001915000000000 ] - [ 0.0017576400000000, 0.0000523600000000, -0.0008305800000000 ] - [ -0.0000591000000000, -0.0003636000000000, 0.0005977000000000 ] - [ 0.0001579900000000, 0.0007267300000000, -0.0004527800000000 ] - [ 0.0015214500000000, 0.0018543600000000, -0.0009298100000000 ] - [ -0.0007053800000000, -0.0041212000000000, 0.0016874500000000 ] - [ 0.0228761200000000, 0.0096802800000000, 0.0108151000000000 ] - [ 0.0230386900000000, -0.0220719300000000, -0.0264736300000000 ] - [ 0.0005597200000000, 0.0002481500000000, 0.0003830700000000 ] - [ -0.0004685200000000, 0.0002584300000000, 0.0001748000000000 ] - [ -0.0007413600000000, 0.0009183400000000, 0.0013046600000000 ] - [ 0.0007269900000000, -0.0005865000000000, -0.0006470000000000 ] - [ -0.0171946400000000, -0.0036164700000000, -0.0090297200000000 ] - [ 0.0044444000000000, 0.0017616200000000, 0.0016999200000000 ] - [ 0.0250387300000000, -0.0142733300000000, -0.0054808900000000 ] - [ 0.0262625900000000, 0.0301337100000000, 0.0122778400000000 ] - [ -0.0018221100000000, -0.0014607500000000, -0.0012786900000000 ] - [ 0.0019258400000000, -0.0003596700000000, 0.0002020400000000 ] - [ -0.0016945400000000, 0.0004024600000000, -0.0002925400000000 ] - [ 0.0010525600000000, 0.0007186800000000, -0.0006834100000000 ] - [ 0.0002895900000000, -0.0002545000000000, -0.0002453100000000 ] - [ -0.0012179500000000, 0.0000646900000000, 0.0013263900000000 ] - [ -0.0033664200000000, 0.0022278300000000, -0.0003516100000000 ] - [ 0.0016149600000000, -0.0004495400000000, 0.0001480500000000 ] - [ 0.0008665700000000, -0.0031703400000000, 0.0008084800000000 ] - [ -0.0023974400000000, 0.0046765500000000, -0.0004475600000000 ] - [ 0.0004502900000000, -0.0005801600000000, -0.0002959400000000 ] - [ 0.0005872700000000, -0.0004233500000000, 0.0008287900000000 ] - [ -0.0032090300000000, -0.0005771300000000, -0.0008390600000000 ] - [ 0.0028336100000000, -0.0000478000000000, 0.0003853500000000 ] - [ -0.0145885400000000, 0.0016501600000000, 0.0121479600000000 ] - [ 0.0049281700000000, -0.0000434900000000, -0.0027484500000000 ] - [ -0.5534272400000000, 0.0227725800000000, -0.0135758400000000 ] - [ 0.0185043100000000, -0.0006840100000000, 0.0012615200000000 ] - [ 0.0028047800000000, -0.0012431000000000, 0.0024106800000000 ] - [ 0.0027982500000000, 0.0032599400000000, -0.0054898600000000 ] - [ -0.0012257200000000, -0.0000965500000000, 0.0005730100000000 ] - [ 0.0007812000000000, -0.0000437000000000, 0.0006887100000000 ] - [ -0.0031966300000000, -0.0005128700000000, 0.0007345300000000 ] - [ 0.0034735300000000, 0.0002583400000000, 0.0004271600000000 ] - [ 0.0030537100000000, 0.0007073300000000, -0.0027249500000000 ] - [ 0.0005946200000000, -0.0029689900000000, 0.0051309700000000 ] - [ -0.0007611000000000, -0.0001636900000000, 0.0011710600000000 ] - [ 0.0010243100000000, -0.0001278100000000, 0.0006808700000000 ] - [ 0.0014279000000000, 0.0001789900000000, -0.0002479300000000 ] - [ -0.0014508900000000, 0.0003021500000000, -0.0018963100000000 ] - [ 0.0024286100000000, -0.0022174500000000, -0.0031757100000000 ] - [ 0.0024209200000000, 0.0023717700000000, 0.0027555700000000 ] - [ -0.0038957500000000, -0.0001607200000000, -0.0026696300000000 ] - [ 0.0043017600000000, 0.0018977100000000, 0.0105133800000000 ] - [ -0.0006523700000000, 0.0001069500000000, 0.0005199600000000 ] - [ 0.0006212500000000, -0.0000836900000000, 0.0004411200000000 ] - [ 0.0015311300000000, 0.0004939000000000, 0.0005140200000000 ] - [ -0.0017416400000000, -0.0001776800000000, 0.0001834500000000 ] - [ 0.0036490600000000, 0.0016535900000000, -0.0034764300000000 ] - [ -0.0024539700000000, -0.0001116500000000, -0.0002722500000000 ] - [ 0.0003160600000000, -0.0002315300000000, 0.0003541100000000 ] - [ -0.0002697800000000, 0.0001393200000000, 0.0002749000000000 ] - [ 0.0014152200000000, -0.0005766500000000, -0.0004151500000000 ] - [ -0.0010032600000000, 0.0000513600000000, -0.0003583000000000 ] - [ 0.0003385600000000, 0.0043797500000000, 0.0036239700000000 ] - [ -0.0019751400000000, -0.0006884300000000, -0.0013783400000000 ] - [ -0.0179409200000000, 0.0001120700000000, 0.0003283000000000 ] - [ 0.2753504100000000, -0.0113758400000000, 0.0091543100000000 ] - [ -0.0011985100000000, 0.0015598700000000, -0.0011399100000000 ] - [ 0.0015820400000000, -0.0015331000000000, 0.0017851000000000 ] - [ 0.0010636400000000, 0.0002249700000000, -0.0000656700000000 ] - [ -0.0001477400000000, -0.0005109200000000, 0.0003568700000000 ] - [ 0.0019247900000000, 0.0013468400000000, 0.0002173300000000 ] - [ -0.0024412900000000, -0.0002147400000000, 0.0002262600000000 ] - [ -0.0007077300000000, -0.0016205200000000, 0.0017186600000000 ] - [ -0.0016224700000000, 0.0017513600000000, -0.0020487000000000 ] - [ 0.0001088500000000, 0.0017742400000000, -0.0060432500000000 ] - [ -0.0024645700000000, -0.0005586400000000, 0.0006679000000000 ] - [ -0.0008573900000000, -0.0000152100000000, -0.0006080900000000 ] - [ -0.0002780000000000, 0.0001916700000000, 0.0004117800000000 ] - [ -0.0031791000000000, 0.0008864200000000, 0.0019306400000000 ] - [ 0.0042270700000000, -0.0072964400000000, -0.0067388200000000 ] - [ 0.1158252800000000, -0.0597840100000000, -0.0610610900000000 ] - [ -0.0121956200000000, -0.0004050200000000, -0.0011372100000000 ] - [ 0.0002715600000000, -0.0003256100000000, -0.0002981200000000 ] - [ -0.0009978900000000, -0.0001629900000000, 0.0001428700000000 ] - [ -0.0001604000000000, 0.0004554900000000, -0.0005737100000000 ] - [ 0.0006265200000000, 0.0000564100000000, -0.0005367700000000 ] - [ -0.0038898400000000, -0.0037585200000000, -0.0015639100000000 ] - [ 0.0000036300000000, 0.0086362200000000, 0.0036153300000000 ] - [ 0.0008451100000000, 0.0012114400000000, 0.0007737800000000 ] - [ -0.0010530600000000, 0.0006814000000000, 0.0001828200000000 ] - [ -0.0004273800000000, 0.0005235300000000, -0.0007013700000000 ] - [ 0.0000844700000000, 0.0003828400000000, -0.0009221300000000 ] - [ 0.0028828900000000, -0.0064182000000000, -0.0039985800000000 ] - [ -0.0026197700000000, 0.0001868500000000, 0.0015795400000000 ] - [ 0.0043303000000000, -0.0001844000000000, 0.0040560500000000 ] - [ -0.0013114100000000, 0.0001346000000000, 0.0001851100000000 ] - [ -0.0037428400000000, 0.0056316000000000, -0.0050717600000000 ] - [ -0.0034999600000000, -0.0118813700000000, 0.0042133100000000 ] - [ 0.1154862000000000, 0.0525969100000000, 0.0674875700000000 ] - [ -0.0127990100000000, 0.0003547400000000, 0.0023512500000000 ] - [ -0.0012490400000000, 0.0008720200000000, 0.0010269600000000 ] - [ 0.0012438900000000, -0.0013421400000000, -0.0024663100000000 ] - [ -0.0002165000000000, 0.0007328800000000, -0.0012225600000000 ] - [ -0.0001548400000000, -0.0010230300000000, 0.0013588200000000 ] - [ 0.0006002300000000, -0.0003763600000000, -0.0002112200000000 ] - [ -0.0011091400000000, -0.0002666900000000, 0.0003557700000000 ] - [ -0.0004289400000000, -0.0008936800000000, 0.0008429900000000 ] - [ -0.0010724100000000, -0.0003461100000000, -0.0024852200000000 ] - [ 0.0020894200000000, -0.0003293600000000, 0.0002037200000000 ] - [ -0.0025370900000000, 0.0007219900000000, 0.0007595700000000 ] - [ 0.0007910800000000, 0.0000051400000000, 0.0009115200000000 ] - [ -0.0002199900000000, -0.0000555600000000, 0.0000704600000000 ] - [ 0.0034517800000000, 0.0000330500000000, 0.0007534000000000 ] - [ -0.0028556600000000, -0.0004846500000000, 0.0010591900000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012122700000000, 0.0029758700000000, -0.0038062800000000 ] - [ -0.0027206300000000, -0.0001950400000000, 0.0017195800000000 ] - [ -0.0001313800000000, -0.0000348600000000, 0.0001787700000000 ] - [ -0.0003072900000000, -0.0001126900000000, -0.0005067700000000 ] - [ -0.0013599700000000, 0.0004113000000000, -0.0012688100000000 ] - [ 0.0036304400000000, -0.0001030900000000, 0.0015518500000000 ] - [ 0.0002346700000000, -0.0000708600000000, 0.0003401200000000 ] - [ 0.0000367500000000, 0.0000869500000000, 0.0000386800000000 ] - [ -0.0002695300000000, -0.0000022400000000, -0.0003623800000000 ] - [ 0.0004343300000000, 0.0000289100000000, -0.0003378300000000 ] - [ -0.0005317600000000, -0.0021678400000000, -0.0007609500000000 ] - [ -0.0015769100000000, 0.0003439700000000, 0.0015946700000000 ] - [ 0.0010186200000000, 0.0001809100000000, -0.0003484800000000 ] - [ -0.0006520600000000, -0.0000891300000000, 0.0003369200000000 ] - [ 0.0028239200000000, -0.0016906300000000, 0.0031125700000000 ] - [ -0.0024636000000000, 0.0001727500000000, -0.0011298800000000 ] - [ 0.0027926000000000, 0.0011423700000000, -0.0005711500000000 ] - [ -0.0018750800000000, -0.0005333600000000, 0.0004313500000000 ] - [ -0.0000640700000000, 0.0008431800000000, -0.0002049600000000 ] - [ -0.0002845100000000, -0.0002421600000000, 0.0008398500000000 ] - [ -0.0013857400000000, -0.0023334900000000, 0.0013171400000000 ] - [ 0.0008211100000000, 0.0036265200000000, -0.0012772000000000 ] - [ -0.0220825600000000, -0.0091486100000000, -0.0104384000000000 ] - [ -0.0218780400000000, 0.0225667900000000, 0.0268219400000000 ] - [ -0.0004301700000000, 0.0002345900000000, 0.0000087700000000 ] - [ 0.0005909800000000, 0.0002241200000000, 0.0002157800000000 ] - [ 0.0008666100000000, -0.0013957100000000, -0.0016902800000000 ] - [ -0.0005983800000000, 0.0001016100000000, 0.0002503700000000 ] - [ 0.0169556600000000, 0.0040510700000000, 0.0085871500000000 ] - [ -0.0045500000000000, -0.0012670000000000, -0.0020715300000000 ] - [ -0.0252711600000000, 0.0140447500000000, 0.0059381700000000 ] - [ -0.0260778800000000, -0.0303488300000000, -0.0118208500000000 ] - [ 0.0026749700000000, 0.0007517100000000, 0.0007324700000000 ] - [ -0.0010492500000000, -0.0003426400000000, -0.0007375300000000 ] - [ 0.0008257000000000, 0.0002933300000000, -0.0002477000000000 ] - [ -0.0019164500000000, -0.0000085400000000, 0.0001400500000000 ] - [ -0.0011538800000000, -0.0004494300000000, 0.0007837400000000 ] - [ 0.0003442000000000, -0.0007688300000000, -0.0007866300000000 ] - [ 0.0024952400000000, -0.0029206100000000, -0.0002112800000000 ] - [ -0.0024820200000000, -0.0002572700000000, -0.0006832500000000 ] - [ -0.0017277400000000, 0.0038766400000000, -0.0002660200000000 ] - [ 0.0015098500000000, -0.0039434600000000, 0.0009831400000000 ] - [ 0.0004208200000000, -0.0001252800000000, 0.0008335400000000 ] - [ 0.0002813300000000, -0.0002805200000000, -0.0002841200000000 ] - [ 0.0033354700000000, 0.0010714600000000, 0.0004390300000000 ] - [ -0.0027032000000000, 0.0005284000000000, -0.0007749200000000 ] - [ 0.0153425900000000, -0.0009100000000000, -0.0126393500000000 ] - [ -0.0040385500000000, 0.0007433100000000, 0.0021897400000000 ] - [ 0.5342668100000000, -0.0220840300000000, 0.0146398100000000 ] - [ -0.0188204900000000, 0.0008222000000000, 0.0001391900000000 ] - [ -0.0030564300000000, 0.0013778800000000, -0.0038054000000000 ] - [ -0.0030632900000000, -0.0030913700000000, 0.0040499400000000 ] - [ 0.0009356300000000, -0.0000449900000000, 0.0008298700000000 ] - [ -0.0010592500000000, -0.0000963600000000, 0.0007136500000000 ] - [ 0.0034743300000000, 0.0006524800000000, 0.0006699000000000 ] - [ -0.0031778900000000, -0.0001147700000000, 0.0009756800000000 ] - [ -0.0027518400000000, -0.0008490900000000, 0.0013264800000000 ] - [ -0.0003385300000000, 0.0028327100000000, -0.0065254800000000 ] - [ 0.0010429500000000, 0.0000253500000000, 0.0002299600000000 ] - [ -0.0007391200000000, -0.0000125500000000, 0.0007192200000000 ] - [ -0.0011370700000000, -0.0000372200000000, -0.0011544200000000 ] - [ 0.0017213800000000, -0.0001603500000000, 0.0004867900000000 ] - [ -0.0026763500000000, 0.0020695900000000, 0.0017657200000000 ] - [ -0.0026844900000000, -0.0024904000000000, -0.0041276100000000 ] - [ 0.0043953100000000, 0.0004436600000000, 0.0019708300000000 ] - [ -0.0037517100000000, -0.0016146100000000, -0.0111061200000000 ] - [ 0.0005506400000000, -0.0001361800000000, 0.0003841800000000 ] - [ -0.0007135700000000, 0.0000535200000000, 0.0004619400000000 ] - [ -0.0014345400000000, -0.0004640300000000, 0.0003874300000000 ] - [ 0.0018346600000000, 0.0002049600000000, 0.0007167300000000 ] - [ -0.0035249000000000, -0.0016928100000000, 0.0025799300000000 ] - [ 0.0025425900000000, 0.0000854400000000, -0.0006356000000000 ] - [ -0.0002193100000000, 0.0001998400000000, 0.0005486500000000 ] - [ 0.0003679700000000, -0.0001688600000000, 0.0006293500000000 ] - [ -0.0013089300000000, 0.0006056800000000, -0.0004893000000000 ] - [ 0.0010949900000000, -0.0000220200000000, -0.0005434700000000 ] - [ -0.0004365100000000, -0.0043686100000000, -0.0044910000000000 ] - [ 0.0018665300000000, 0.0006517500000000, 0.0004670500000000 ] - [ 0.0178799500000000, -0.0000867900000000, 0.0005844800000000 ] - [ -0.2548196200000000, 0.0103010600000000, -0.0074339500000000 ] - [ 0.0020293700000000, -0.0009903800000000, 0.0009216900000000 ] - [ -0.0007308900000000, 0.0020834200000000, -0.0019887000000000 ] - [ -0.0002203200000000, -0.0007865400000000, 0.0002790900000000 ] - [ 0.0009872800000000, -0.0000546300000000, -0.0001371900000000 ] - [ -0.0027573400000000, -0.0007858600000000, -0.0000027400000000 ] - [ 0.0015917400000000, 0.0007757900000000, -0.0000104900000000 ] - [ -0.0001441300000000, 0.0010576600000000, -0.0019324400000000 ] - [ 0.0007890700000000, -0.0023199500000000, 0.0018191400000000 ] - [ -0.0002099600000000, -0.0017340700000000, 0.0051013200000000 ] - [ 0.0023548300000000, 0.0005849400000000, -0.0015611500000000 ] - [ 0.0000122700000000, 0.0005770300000000, 0.0003906900000000 ] - [ -0.0005610900000000, 0.0003723400000000, -0.0006250300000000 ] - [ 0.0039783800000000, -0.0014562000000000, -0.0021545000000000 ] - [ -0.0033833100000000, 0.0066570900000000, 0.0064583200000000 ] - [ -0.1159454300000000, 0.0630741300000000, 0.0642245000000000 ] - [ 0.0130344900000000, 0.0009725400000000, 0.0013510500000000 ] - [ -0.0011098500000000, -0.0002394300000000, 0.0005140000000000 ] - [ 0.0001537400000000, -0.0004005300000000, 0.0000753400000000 ] - [ 0.0004914000000000, 0.0003343400000000, -0.0008046500000000 ] - [ -0.0002871800000000, 0.0007337000000000, -0.0008404100000000 ] - [ 0.0035256100000000, 0.0029609400000000, 0.0001923100000000 ] - [ -0.0003297000000000, -0.0093576200000000, -0.0049716000000000 ] - [ -0.0011776100000000, -0.0004194700000000, 0.0006079400000000 ] - [ 0.0007161300000000, 0.0001087700000000, 0.0011945000000000 ] - [ 0.0000901300000000, 0.0002670300000000, -0.0006777500000000 ] - [ -0.0004172900000000, 0.0004057700000000, -0.0004579300000000 ] - [ -0.0031922500000000, 0.0055937900000000, 0.0053570100000000 ] - [ 0.0022747600000000, -0.0009713800000000, -0.0001949300000000 ] - [ -0.0039779600000000, 0.0009784200000000, -0.0026585200000000 ] - [ 0.0016409200000000, 0.0006553900000000, 0.0011872400000000 ] - [ 0.0040474800000000, -0.0064326500000000, 0.0036795500000000 ] - [ 0.0038132900000000, 0.0110102100000000, -0.0055526400000000 ] - [ -0.1159342500000000, -0.0545884900000000, -0.0700543300000000 ] - [ 0.0133454600000000, -0.0000785400000000, -0.0016486500000000 ] - [ 0.0017780400000000, -0.0011459700000000, -0.0017266500000000 ] - [ -0.0006965600000000, 0.0010555700000000, 0.0017470700000000 ] - [ -0.0003276100000000, -0.0004561000000000, 0.0005191900000000 ] - [ -0.0003810700000000, 0.0012916200000000, -0.0020517200000000 ] - [ -0.0011379000000000, 0.0000982700000000, 0.0009178000000000 ] - [ 0.0005660400000000, -0.0000101100000000, 0.0003469500000000 ] - [ -0.0001198400000000, 0.0006127800000000, -0.0015424000000000 ] - [ 0.0005407900000000, 0.0000725800000000, 0.0017824700000000 ] - [ -0.0026181000000000, 0.0006062500000000, 0.0004970000000000 ] - [ 0.0019894000000000, -0.0004470200000000, -0.0000553800000000 ] - [ -0.0002487100000000, -0.0002801200000000, -0.0002048700000000 ] - [ 0.0007583500000000, -0.0002211500000000, 0.0006306500000000 ] - [ -0.0031047400000000, -0.0008054500000000, 0.0006111600000000 ] - [ 0.0031778900000000, -0.0003082100000000, 0.0003254200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010925500000000, 0.0002528700000000, -0.0040440600000000 ] - [ 0.0000885500000000, -0.0005191600000000, -0.0007926200000000 ] - [ -0.0010815000000000, -0.0001876000000000, 0.0009465200000000 ] - [ -0.0001511400000000, -0.0001778600000000, -0.0000324800000000 ] - [ 0.0006542400000000, 0.0000344800000000, 0.0002470200000000 ] - [ -0.0010739800000000, 0.0019440200000000, 0.0005730900000000 ] - [ 0.0001073500000000, 0.0000965700000000, 0.0003080400000000 ] - [ 0.0000663000000000, 0.0000959400000000, 0.0003359000000000 ] - [ 0.0001200400000000, 0.0001371800000000, -0.0001760800000000 ] - [ 0.0001428300000000, 0.0002120000000000, -0.0001989000000000 ] - [ 0.0008886500000000, 0.0017849600000000, 0.0010681200000000 ] - [ -0.0007158100000000, 0.0001550100000000, 0.0007450700000000 ] - [ 0.0012482100000000, 0.0001307100000000, 0.0006434000000000 ] - [ -0.0001931700000000, -0.0001688800000000, 0.0007580800000000 ] - [ 0.0013154800000000, 0.0005695300000000, -0.0017460800000000 ] - [ -0.0015196900000000, -0.0004142700000000, -0.0010444100000000 ] - [ -0.0010868600000000, -0.0043447100000000, -0.0003756900000000 ] - [ 0.0004544900000000, -0.0019960900000000, -0.0001466000000000 ] - [ -0.0003613700000000, -0.0004145100000000, 0.0019576100000000 ] - [ -0.0002339800000000, -0.0001801400000000, 0.0016021100000000 ] - [ 0.0008022700000000, 0.0028181700000000, -0.0013216000000000 ] - [ -0.0010332600000000, 0.0024858800000000, -0.0013813700000000 ] - [ 0.0194815100000000, 0.0029664600000000, 0.0004149200000000 ] - [ -0.0116016100000000, -0.0007829100000000, -0.0006971200000000 ] - [ 0.0001553400000000, 0.0006335400000000, 0.0010130100000000 ] - [ -0.0001538000000000, 0.0006280600000000, 0.0009126600000000 ] - [ -0.0002049800000000, 0.0019098100000000, 0.0020496400000000 ] - [ 0.0000116700000000, 0.0006775000000000, 0.0006859000000000 ] - [ 0.0067136000000000, 0.0131388400000000, 0.0202665400000000 ] - [ -0.0020228700000000, -0.0015226300000000, -0.0002846600000000 ] - [ -0.0236897400000000, 0.0038447800000000, -0.0056585000000000 ] - [ 0.0120512100000000, -0.0047327500000000, -0.0020354100000000 ] - [ 0.0008716200000000, 0.0020915800000000, 0.0016074200000000 ] - [ -0.0001366600000000, 0.0009535300000000, 0.0006802000000000 ] - [ -0.0003895100000000, 0.0023191800000000, -0.0011179000000000 ] - [ -0.0005707000000000, 0.0009616300000000, -0.0007045200000000 ] - [ -0.0005826700000000, -0.0011748400000000, 0.0011144400000000 ] - [ -0.0002441200000000, -0.0014076100000000, 0.0005040400000000 ] - [ 0.0006045700000000, -0.0051116000000000, 0.0000266000000000 ] - [ -0.0008201200000000, -0.0015042900000000, -0.0002380500000000 ] - [ -0.0009682600000000, 0.0040387800000000, -0.0003911700000000 ] - [ 0.0004102600000000, 0.0020641900000000, -0.0003987900000000 ] - [ 0.0004215500000000, 0.0003067000000000, 0.0016805900000000 ] - [ 0.0007092500000000, 0.0002877800000000, 0.0015237800000000 ] - [ 0.0002411800000000, 0.0029461300000000, -0.0024791300000000 ] - [ -0.0003125900000000, 0.0007323500000000, -0.0009060900000000 ] - [ -0.0047465900000000, 0.0051630900000000, 0.0173951600000000 ] - [ 0.0021344200000000, 0.0001710800000000, -0.0010059800000000 ] - [ 0.0260613600000000, -0.3055047900000000, -0.1928510500000000 ] - [ -0.0009120600000000, -0.0010516100000000, -0.0005885900000000 ] - [ 0.0030381200000000, -0.0028686500000000, 0.0029737200000000 ] - [ -0.0014576300000000, -0.0028700100000000, 0.0022889400000000 ] - [ -0.0001157000000000, -0.0006225400000000, 0.0020843300000000 ] - [ -0.0001679600000000, -0.0006007200000000, 0.0016921100000000 ] - [ 0.0007185100000000, 0.0037516600000000, 0.0019241000000000 ] - [ -0.0000424100000000, 0.0012915600000000, 0.0010063100000000 ] - [ 0.0009127700000000, -0.0030653700000000, -0.0033817400000000 ] - [ -0.0027372200000000, -0.0005358800000000, -0.0020947900000000 ] - [ 0.0000455700000000, -0.0004625400000000, 0.0020981600000000 ] - [ 0.0000839900000000, -0.0003863900000000, 0.0015334500000000 ] - [ 0.0000309100000000, 0.0012411700000000, -0.0013842900000000 ] - [ -0.0000862200000000, 0.0008517900000000, -0.0009031700000000 ] - [ -0.0025795900000000, 0.0032869900000000, 0.0026352400000000 ] - [ 0.0020071500000000, 0.0033028600000000, 0.0024459400000000 ] - [ -0.0050094100000000, 0.0006990700000000, -0.0035028800000000 ] - [ 0.0053884200000000, 0.0022330400000000, -0.0041620300000000 ] - [ 0.0000449900000000, 0.0002820800000000, -0.0003614600000000 ] - [ -0.0001125500000000, 0.0002181600000000, -0.0003374600000000 ] - [ -0.0000422900000000, -0.0024140600000000, 0.0005075500000000 ] - [ 0.0002898000000000, -0.0014263100000000, 0.0006134200000000 ] - [ 0.0012187600000000, 0.0001305300000000, 0.0024656200000000 ] - [ -0.0002826500000000, 0.0006879800000000, 0.0000866400000000 ] - [ -0.0001045500000000, 0.0000343700000000, -0.0003596500000000 ] - [ 0.0000578500000000, 0.0001232400000000, 0.0000383600000000 ] - [ 0.0002928500000000, -0.0013584500000000, -0.0003968300000000 ] - [ 0.0001520900000000, -0.0006298400000000, -0.0003314000000000 ] - [ 0.0010226100000000, -0.0040559600000000, -0.0033432600000000 ] - [ -0.0014428600000000, -0.0010357300000000, -0.0012758900000000 ] - [ 0.0006839700000000, 0.0050794400000000, 0.0052924500000000 ] - [ -0.0121476200000000, 0.0603745800000000, 0.0102011300000000 ] - [ -0.0009117200000000, 0.0025082200000000, -0.0020875400000000 ] - [ 0.0002836100000000, 0.0022040400000000, -0.0017404600000000 ] - [ 0.0007995500000000, 0.0009242600000000, -0.0008259300000000 ] - [ 0.0004448900000000, 0.0003675800000000, -0.0006444100000000 ] - [ -0.0008979300000000, -0.0024469000000000, 0.0000380700000000 ] - [ -0.0009312500000000, -0.0008229700000000, 0.0004027800000000 ] - [ -0.0019151000000000, -0.0007407400000000, 0.0026372900000000 ] - [ 0.0005613900000000, -0.0006958000000000, 0.0006098900000000 ] - [ -0.0012056400000000, 0.0032108400000000, -0.0073788000000000 ] - [ 0.0006197300000000, 0.0011898300000000, -0.0012070600000000 ] - [ -0.0009818100000000, -0.0007292400000000, -0.0004332000000000 ] - [ -0.0005328800000000, -0.0002219400000000, -0.0003433300000000 ] - [ 0.0051123000000000, -0.0029975700000000, -0.0021144800000000 ] - [ -0.0062192800000000, -0.0032573700000000, -0.0031084900000000 ] - [ -0.0621996400000000, 0.1251673200000000, 0.0875051200000000 ] - [ 0.0011313200000000, 0.0025649200000000, 0.0021469800000000 ] - [ -0.0002491300000000, -0.0003653300000000, -0.0011917700000000 ] - [ -0.0004623500000000, -0.0003514400000000, -0.0006528200000000 ] - [ 0.0008470300000000, 0.0008999900000000, -0.0021267100000000 ] - [ -0.0004809700000000, 0.0009474100000000, -0.0019212600000000 ] - [ -0.0029395400000000, -0.0033953900000000, -0.0004769700000000 ] - [ 0.0030481400000000, -0.0023344200000000, -0.0002484600000000 ] - [ -0.0002330300000000, -0.0012308400000000, 0.0009731500000000 ] - [ 0.0000093800000000, -0.0004861300000000, 0.0008089100000000 ] - [ -0.0001750900000000, -0.0002505100000000, -0.0012844300000000 ] - [ -0.0001448900000000, -0.0002975300000000, -0.0012560700000000 ] - [ -0.0000513700000000, -0.0043450000000000, -0.0024717900000000 ] - [ -0.0002399100000000, -0.0008851600000000, -0.0002241900000000 ] - [ -0.0024713100000000, 0.0019590800000000, -0.0057048900000000 ] - [ 0.0007252500000000, 0.0014804600000000, 0.0000072000000000 ] - [ 0.0041449200000000, -0.0032016800000000, 0.0048058500000000 ] - [ -0.0011199400000000, 0.0016617800000000, 0.0002844800000000 ] - [ 0.0529616600000000, 0.1007488400000000, 0.0779540700000000 ] - [ 0.0009449100000000, 0.0013514200000000, 0.0028168600000000 ] - [ 0.0015686100000000, -0.0017954300000000, -0.0027216500000000 ] - [ 0.0002019300000000, -0.0018235500000000, -0.0023992700000000 ] - [ -0.0000440400000000, -0.0013704200000000, 0.0006684500000000 ] - [ -0.0002202800000000, -0.0005242800000000, 0.0000938700000000 ] - [ -0.0002316700000000, 0.0010555500000000, -0.0003734200000000 ] - [ -0.0000177600000000, 0.0003786500000000, -0.0002006800000000 ] - [ 0.0003519000000000, 0.0020049400000000, -0.0001345500000000 ] - [ 0.0006307300000000, 0.0009879500000000, 0.0004311100000000 ] - [ -0.0002819500000000, -0.0020883300000000, 0.0003729100000000 ] - [ 0.0003984000000000, -0.0010589100000000, 0.0003924900000000 ] - [ 0.0001508800000000, -0.0002968700000000, -0.0011783200000000 ] - [ 0.0001861500000000, -0.0001414200000000, -0.0006351200000000 ] - [ -0.0002600500000000, -0.0001438000000000, 0.0035361100000000 ] - [ 0.0007797900000000, 0.0000737400000000, 0.0021048700000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008691200000000, -0.0001950100000000, 0.0034863600000000 ] - [ -0.0002986800000000, 0.0005704200000000, 0.0002541800000000 ] - [ 0.0008735700000000, 0.0001246100000000, -0.0014839500000000 ] - [ -0.0000578100000000, 0.0001147500000000, -0.0005019000000000 ] - [ -0.0004476100000000, 0.0000331900000000, -0.0007875300000000 ] - [ 0.0012872600000000, -0.0018895800000000, -0.0011241400000000 ] - [ 0.0001005700000000, -0.0001595600000000, 0.0002275100000000 ] - [ 0.0001440400000000, -0.0001588200000000, 0.0001978500000000 ] - [ 0.0000897800000000, -0.0002001300000000, -0.0003566000000000 ] - [ 0.0000684200000000, -0.0002753400000000, -0.0003322800000000 ] - [ -0.0006882400000000, -0.0017209600000000, -0.0005456900000000 ] - [ 0.0009352000000000, -0.0000884000000000, -0.0002190200000000 ] - [ -0.0014556600000000, -0.0001954700000000, -0.0001090300000000 ] - [ -0.0000165900000000, 0.0001057100000000, -0.0002258300000000 ] - [ -0.0015056600000000, -0.0005140500000000, 0.0022675700000000 ] - [ 0.0013009500000000, 0.0004728900000000, 0.0015715000000000 ] - [ 0.0009574600000000, 0.0038314000000000, -0.0000252900000000 ] - [ -0.0005800400000000, 0.0015017600000000, -0.0002450700000000 ] - [ 0.0002328800000000, 0.0008902300000000, -0.0015628200000000 ] - [ 0.0001072700000000, 0.0006567000000000, -0.0012072000000000 ] - [ -0.0006906100000000, -0.0033013000000000, 0.0017091900000000 ] - [ 0.0011789900000000, -0.0029742200000000, 0.0017798300000000 ] - [ -0.0186456700000000, -0.0022162800000000, 0.0000627500000000 ] - [ 0.0124911100000000, 0.0016506300000000, 0.0012348100000000 ] - [ -0.0000306700000000, -0.0001478700000000, -0.0006226300000000 ] - [ 0.0002804900000000, -0.0001423400000000, -0.0005213800000000 ] - [ 0.0003318600000000, -0.0023900100000000, -0.0024482300000000 ] - [ 0.0001151300000000, -0.0011544800000000, -0.0010776800000000 ] - [ -0.0068976100000000, -0.0127077200000000, -0.0204763200000000 ] - [ 0.0018986800000000, 0.0019934000000000, -0.0001231300000000 ] - [ 0.0234592800000000, -0.0043916900000000, 0.0060980600000000 ] - [ -0.0121124800000000, 0.0041237400000000, 0.0024289900000000 ] - [ -0.0000033500000000, -0.0028008900000000, -0.0021445700000000 ] - [ 0.0010064900000000, -0.0016617400000000, -0.0012199000000000 ] - [ -0.0004833800000000, -0.0016028400000000, 0.0005681100000000 ] - [ -0.0002972500000000, -0.0002607800000000, 0.0001608500000000 ] - [ -0.0002865900000000, 0.0004749000000000, -0.0005725100000000 ] - [ -0.0006235200000000, 0.0007083400000000, 0.0000388600000000 ] - [ -0.0014821000000000, 0.0044355600000000, -0.0005690300000000 ] - [ -0.0000469500000000, 0.0008075900000000, -0.0003025800000000 ] - [ 0.0000906900000000, -0.0033231300000000, 0.0009264000000000 ] - [ -0.0012641700000000, -0.0013622000000000, 0.0009346800000000 ] - [ 0.0004453000000000, -0.0010140300000000, -0.0011408400000000 ] - [ 0.0001607400000000, -0.0009946000000000, -0.0009820200000000 ] - [ -0.0001201600000000, -0.0024819900000000, 0.0021117700000000 ] - [ 0.0004393300000000, -0.0002481100000000, 0.0005182200000000 ] - [ 0.0055535600000000, -0.0043800300000000, -0.0179812000000000 ] - [ -0.0012620300000000, 0.0005496300000000, 0.0004780100000000 ] - [ -0.0187829300000000, 0.3036491200000000, 0.1929779200000000 ] - [ 0.0005940900000000, 0.0011925700000000, 0.0019886500000000 ] - [ -0.0033123800000000, 0.0029907100000000, -0.0043524700000000 ] - [ 0.0011635600000000, 0.0029893900000000, -0.0036645700000000 ] - [ -0.0001672000000000, 0.0004785400000000, -0.0006810800000000 ] - [ -0.0001152200000000, 0.0004563700000000, -0.0002869100000000 ] - [ -0.0004474600000000, -0.0036145300000000, -0.0005254200000000 ] - [ 0.0003299700000000, -0.0011518500000000, 0.0003970000000000 ] - [ -0.0006438300000000, 0.0029549500000000, 0.0019976000000000 ] - [ 0.0030648700000000, 0.0004164700000000, 0.0006846100000000 ] - [ 0.0002345200000000, 0.0003242500000000, -0.0006939800000000 ] - [ 0.0001991800000000, 0.0002482400000000, -0.0001309700000000 ] - [ 0.0002464300000000, -0.0010956900000000, -0.0000266100000000 ] - [ 0.0003756300000000, -0.0007076700000000, -0.0005060100000000 ] - [ 0.0022826000000000, -0.0034507300000000, -0.0040512900000000 ] - [ -0.0022795300000000, -0.0034350000000000, -0.0038399300000000 ] - [ 0.0055094100000000, -0.0004193300000000, 0.0027739500000000 ] - [ -0.0048405800000000, -0.0019721500000000, 0.0034118400000000 ] - [ -0.0001443400000000, -0.0003091100000000, 0.0012632700000000 ] - [ 0.0000126500000000, -0.0002449000000000, 0.0012391100000000 ] - [ 0.0001524000000000, 0.0024440200000000, 0.0003954800000000 ] - [ -0.0001964800000000, 0.0014606300000000, 0.0002880300000000 ] - [ -0.0011509900000000, -0.0001681100000000, -0.0034024500000000 ] - [ 0.0003908500000000, -0.0007276300000000, -0.0009914300000000 ] - [ 0.0002061200000000, -0.0000678300000000, 0.0012608300000000 ] - [ 0.0000414900000000, -0.0001563200000000, 0.0008625900000000 ] - [ -0.0001961600000000, 0.0013832500000000, -0.0005000700000000 ] - [ -0.0000489600000000, 0.0006585100000000, -0.0005685000000000 ] - [ -0.0011055700000000, 0.0040487700000000, 0.0024327200000000 ] - [ 0.0013330500000000, 0.0010096700000000, 0.0003756700000000 ] - [ -0.0007561700000000, -0.0050417700000000, -0.0043861100000000 ] - [ 0.0105196400000000, -0.0601595200000000, -0.0093233000000000 ] - [ 0.0017504800000000, -0.0019334700000000, 0.0018647500000000 ] - [ 0.0005540500000000, -0.0016247900000000, 0.0015168600000000 ] - [ 0.0000461900000000, -0.0014799100000000, 0.0010423500000000 ] - [ 0.0003986500000000, -0.0009258500000000, 0.0008571700000000 ] - [ 0.0000528400000000, 0.0030232800000000, 0.0001726300000000 ] - [ 0.0000903400000000, 0.0013849100000000, -0.0001898800000000 ] - [ 0.0010940700000000, 0.0001750900000000, -0.0028747400000000 ] - [ -0.0014163500000000, 0.0001283000000000, -0.0008244400000000 ] - [ 0.0011104200000000, -0.0031580600000000, 0.0064387200000000 ] - [ -0.0007149000000000, -0.0011532000000000, 0.0002963800000000 ] - [ 0.0001403400000000, 0.0012894300000000, 0.0002234400000000 ] - [ -0.0003133200000000, 0.0007808600000000, 0.0001317000000000 ] - [ -0.0042947400000000, 0.0024745600000000, 0.0019065200000000 ] - [ 0.0070410900000000, 0.0027169700000000, 0.0028848300000000 ] - [ 0.0594497500000000, -0.1220019200000000, -0.0825321600000000 ] - [ -0.0002493500000000, -0.0019738900000000, -0.0019151000000000 ] - [ -0.0005942200000000, -0.0002008500000000, 0.0014083200000000 ] - [ -0.0003802900000000, -0.0002144000000000, 0.0008679500000000 ] - [ -0.0005121900000000, -0.0001118800000000, 0.0007500100000000 ] - [ 0.0008173900000000, -0.0001591200000000, 0.0005440900000000 ] - [ 0.0026230900000000, 0.0025955400000000, -0.0008842400000000 ] - [ -0.0034146400000000, 0.0015312100000000, -0.0011123000000000 ] - [ -0.0001002900000000, 0.0020265900000000, 0.0003980500000000 ] - [ -0.0003450100000000, 0.0012770700000000, 0.0005674300000000 ] - [ -0.0001588300000000, 0.0010406800000000, -0.0000949400000000 ] - [ -0.0001916200000000, 0.0010873500000000, -0.0001240300000000 ] - [ -0.0002716500000000, 0.0035424100000000, 0.0038753000000000 ] - [ -0.0000995200000000, 0.0000819900000000, 0.0016056900000000 ] - [ 0.0028134400000000, -0.0011680400000000, 0.0070916700000000 ] - [ -0.0003907700000000, -0.0006931800000000, 0.0013762400000000 ] - [ -0.0037923400000000, 0.0024256500000000, -0.0061707300000000 ] - [ 0.0014448300000000, -0.0023997800000000, -0.0016643200000000 ] - [ -0.0547038400000000, -0.1013967100000000, -0.0807020100000000 ] - [ -0.0003546300000000, -0.0010969500000000, -0.0021361100000000 ] - [ -0.0010257800000000, 0.0015224200000000, 0.0020237400000000 ] - [ 0.0003370300000000, 0.0015471000000000, 0.0016937800000000 ] - [ -0.0004912900000000, 0.0016427200000000, -0.0013632500000000 ] - [ -0.0003246100000000, 0.0008030100000000, -0.0007939600000000 ] - [ -0.0003085200000000, -0.0013379700000000, 0.0010715600000000 ] - [ -0.0005236700000000, -0.0006585200000000, 0.0009035300000000 ] - [ -0.0008936500000000, -0.0022961800000000, -0.0005738900000000 ] - [ -0.0011844500000000, -0.0012783200000000, -0.0011399600000000 ] - [ -0.0002627300000000, 0.0023587800000000, 0.0003387200000000 ] - [ -0.0009363600000000, 0.0013365200000000, 0.0003129100000000 ] - [ 0.0003901800000000, 0.0000221900000000, 0.0018790900000000 ] - [ 0.0003535700000000, -0.0001338600000000, 0.0013372900000000 ] - [ 0.0005926000000000, -0.0006385800000000, -0.0021305000000000 ] - [ -0.0004407600000000, -0.0008544200000000, -0.0007194100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0018725000000000, -0.0031244000000000, -0.0025319500000000 ] - [ -0.0000437200000000, -0.0001583300000000, -0.0006073800000000 ] - [ -0.0016876100000000, -0.0000315300000000, 0.0014995200000000 ] - [ -0.0001577300000000, -0.0000278800000000, 0.0001552800000000 ] - [ 0.0006817300000000, -0.0003959500000000, 0.0007818700000000 ] - [ -0.0018245200000000, 0.0018773500000000, -0.0006457500000000 ] - [ -0.0001879000000000, -0.0000349200000000, 0.0007800400000000 ] - [ 0.0000711300000000, -0.0000615100000000, 0.0006123600000000 ] - [ 0.0001779100000000, 0.0000524600000000, 0.0000393500000000 ] - [ 0.0003631500000000, -0.0000473900000000, 0.0002857500000000 ] - [ 0.0012606600000000, 0.0029187700000000, 0.0012276000000000 ] - [ -0.0002367500000000, 0.0001745900000000, 0.0001943700000000 ] - [ 0.0017846700000000, 0.0000935600000000, 0.0013288800000000 ] - [ -0.0001723000000000, -0.0001034200000000, 0.0009353500000000 ] - [ -0.0024501700000000, -0.0022718300000000, -0.0001777600000000 ] - [ -0.0009130200000000, -0.0004600600000000, -0.0007222700000000 ] - [ -0.0008182100000000, -0.0032066100000000, 0.0036480700000000 ] - [ 0.0006051200000000, -0.0022775100000000, 0.0005535400000000 ] - [ -0.0001827100000000, -0.0003044800000000, 0.0033275200000000 ] - [ -0.0005978100000000, -0.0002218600000000, 0.0031402800000000 ] - [ -0.0002213800000000, 0.0021454500000000, -0.0044313700000000 ] - [ -0.0001724900000000, 0.0005724100000000, -0.0031354800000000 ] - [ 0.0257962900000000, 0.0030570300000000, -0.0022475100000000 ] - [ -0.0115320200000000, -0.0010179600000000, -0.0044601100000000 ] - [ 0.0002689600000000, 0.0003677800000000, 0.0020299100000000 ] - [ -0.0001538500000000, 0.0004459300000000, 0.0019502600000000 ] - [ -0.0002570700000000, 0.0019502000000000, 0.0034791100000000 ] - [ -0.0000333100000000, 0.0004036300000000, 0.0012240100000000 ] - [ 0.0043426100000000, 0.0175012500000000, 0.0228323100000000 ] - [ -0.0019848300000000, -0.0013921600000000, -0.0008156600000000 ] - [ -0.0211390900000000, 0.0010690000000000, -0.0135906700000000 ] - [ 0.0069036900000000, -0.0009946000000000, -0.0037549200000000 ] - [ 0.0010396600000000, 0.0015023900000000, 0.0021396200000000 ] - [ -0.0001745500000000, 0.0006103200000000, 0.0009594200000000 ] - [ -0.0000154000000000, -0.0012999200000000, -0.0016342900000000 ] - [ -0.0005947600000000, 0.0005105700000000, -0.0007981800000000 ] - [ -0.0009404600000000, -0.0008269900000000, 0.0026689600000000 ] - [ -0.0000539400000000, -0.0009344100000000, 0.0023286100000000 ] - [ -0.0006688300000000, -0.0039747800000000, 0.0057526900000000 ] - [ 0.0000475100000000, -0.0008737100000000, 0.0003896500000000 ] - [ -0.0005354200000000, 0.0020165300000000, -0.0010724200000000 ] - [ -0.0003909600000000, 0.0006262800000000, -0.0011804900000000 ] - [ 0.0003897600000000, -0.0000330100000000, 0.0022970400000000 ] - [ 0.0007633500000000, -0.0001360700000000, 0.0021812800000000 ] - [ -0.0009275900000000, -0.0022211100000000, -0.0019446600000000 ] - [ 0.0005591200000000, -0.0003102500000000, -0.0011993500000000 ] - [ -0.0032543000000000, 0.0110118700000000, 0.0273952900000000 ] - [ 0.0026749400000000, 0.0005843900000000, -0.0017238900000000 ] - [ -0.0085096800000000, -0.1927256600000000, -0.3818768200000000 ] - [ 0.0003970500000000, -0.0012165900000000, -0.0009267200000000 ] - [ 0.0046031400000000, -0.0029101100000000, 0.0043136700000000 ] - [ -0.0032328800000000, -0.0035802100000000, 0.0042950400000000 ] - [ -0.0002691500000000, -0.0014492900000000, 0.0036858200000000 ] - [ -0.0001540800000000, -0.0010588300000000, 0.0025672900000000 ] - [ 0.0001095500000000, 0.0012925400000000, -0.0013034700000000 ] - [ 0.0004138400000000, 0.0003737500000000, -0.0004116100000000 ] - [ -0.0018923000000000, -0.0027660500000000, -0.0019900000000000 ] - [ 0.0060057900000000, -0.0014631500000000, -0.0011921000000000 ] - [ -0.0003308900000000, -0.0014715300000000, 0.0040661600000000 ] - [ 0.0001623400000000, -0.0009051900000000, 0.0026711800000000 ] - [ 0.0005930500000000, 0.0007488100000000, -0.0004275500000000 ] - [ -0.0010464100000000, 0.0002677200000000, -0.0004232100000000 ] - [ -0.0035791700000000, 0.0030648000000000, 0.0024968400000000 ] - [ 0.0023307400000000, 0.0032712700000000, 0.0025073000000000 ] - [ -0.0055274400000000, 0.0005859100000000, -0.0035256500000000 ] - [ 0.0082570200000000, 0.0019380200000000, -0.0044381900000000 ] - [ 0.0000499000000000, 0.0005009300000000, -0.0009263000000000 ] - [ 0.0000899700000000, 0.0005277100000000, -0.0011138400000000 ] - [ 0.0004516400000000, -0.0013591800000000, 0.0018565400000000 ] - [ 0.0000614100000000, -0.0004852500000000, 0.0014781100000000 ] - [ -0.0032866900000000, 0.0037958200000000, -0.0023061200000000 ] - [ 0.0006234200000000, 0.0004656000000000, 0.0000978900000000 ] - [ 0.0000474700000000, 0.0003227000000000, -0.0013671200000000 ] - [ -0.0000631300000000, 0.0003441100000000, -0.0008583900000000 ] - [ 0.0009512300000000, -0.0004708700000000, -0.0009265200000000 ] - [ -0.0001568500000000, -0.0003868500000000, -0.0006393800000000 ] - [ 0.0016387700000000, -0.0048194600000000, -0.0044635100000000 ] - [ -0.0016030300000000, -0.0010399900000000, -0.0012008400000000 ] - [ -0.0011236200000000, 0.0050815400000000, 0.0072087700000000 ] - [ 0.0069170700000000, 0.0094911100000000, 0.0561679800000000 ] - [ -0.0013859300000000, 0.0029238500000000, -0.0031611900000000 ] - [ 0.0009478600000000, 0.0021865800000000, -0.0034014100000000 ] - [ 0.0005901000000000, 0.0013316400000000, -0.0027036500000000 ] - [ 0.0005307300000000, 0.0007043900000000, -0.0015125300000000 ] - [ -0.0004137800000000, 0.0002555600000000, 0.0022155700000000 ] - [ -0.0009249500000000, -0.0001164400000000, 0.0017889300000000 ] - [ 0.0003423000000000, 0.0010959000000000, 0.0024799200000000 ] - [ -0.0019013600000000, 0.0009165800000000, 0.0020683000000000 ] - [ -0.0026340800000000, 0.0020832600000000, -0.0070911400000000 ] - [ 0.0016415200000000, 0.0013340900000000, -0.0015421300000000 ] - [ -0.0011852700000000, -0.0004537000000000, -0.0014016700000000 ] - [ -0.0002528900000000, 0.0001799500000000, -0.0010790300000000 ] - [ 0.0058158700000000, -0.0024276300000000, -0.0015336000000000 ] - [ -0.0066327300000000, -0.0045368100000000, -0.0027556700000000 ] - [ -0.0627552600000000, 0.0877820300000000, 0.1456800200000000 ] - [ 0.0007435800000000, 0.0027738700000000, 0.0024556300000000 ] - [ -0.0003051200000000, 0.0002416300000000, -0.0026064600000000 ] - [ -0.0005945500000000, 0.0000291200000000, -0.0014519900000000 ] - [ 0.0011874500000000, 0.0004164700000000, -0.0032527800000000 ] - [ -0.0006127400000000, 0.0004267500000000, -0.0030149800000000 ] - [ -0.0058826800000000, -0.0061736500000000, 0.0004416200000000 ] - [ 0.0024142400000000, -0.0020946800000000, 0.0017999000000000 ] - [ -0.0000062100000000, 0.0002139600000000, 0.0000256400000000 ] - [ -0.0001980700000000, 0.0000829900000000, 0.0004046800000000 ] - [ -0.0000891500000000, -0.0000390600000000, -0.0019791100000000 ] - [ -0.0002816500000000, 0.0000052100000000, -0.0020010500000000 ] - [ 0.0006062000000000, -0.0073557600000000, -0.0047537700000000 ] - [ -0.0007513000000000, -0.0010446900000000, -0.0000324200000000 ] - [ -0.0013090000000000, 0.0005855400000000, -0.0065440100000000 ] - [ 0.0005881700000000, 0.0009806100000000, -0.0001152400000000 ] - [ 0.0038300300000000, -0.0019564000000000, 0.0072487100000000 ] - [ 0.0002564800000000, -0.0011125600000000, 0.0018458000000000 ] - [ 0.0677057800000000, 0.0777634900000000, 0.1576767500000000 ] - [ -0.0005717200000000, 0.0023004100000000, 0.0036406600000000 ] - [ 0.0017722900000000, -0.0016654000000000, -0.0029196900000000 ] - [ -0.0000315000000000, -0.0016486400000000, -0.0027186800000000 ] - [ -0.0008462200000000, -0.0003346800000000, 0.0003471200000000 ] - [ 0.0000877300000000, -0.0000938000000000, 0.0002167800000000 ] - [ 0.0000307400000000, 0.0013419900000000, -0.0027942700000000 ] - [ 0.0000903700000000, 0.0005595900000000, -0.0012492300000000 ] - [ 0.0016209200000000, 0.0017622600000000, -0.0018355800000000 ] - [ -0.0017853400000000, -0.0001599900000000, -0.0014511700000000 ] - [ -0.0003895400000000, 0.0000100800000000, 0.0022832800000000 ] - [ -0.0002738700000000, -0.0001967600000000, 0.0012954600000000 ] - [ -0.0000158300000000, 0.0002640300000000, -0.0023062100000000 ] - [ 0.0000416900000000, 0.0002223000000000, -0.0012950900000000 ] - [ 0.0004223000000000, 0.0036094800000000, 0.0002968000000000 ] - [ 0.0005562100000000, 0.0003137800000000, 0.0017331100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0020850100000000, 0.0031898300000000, 0.0020155700000000 ] - [ -0.0001725700000000, 0.0002219000000000, 0.0000848000000000 ] - [ 0.0014676200000000, -0.0000295800000000, -0.0020270900000000 ] - [ -0.0000480900000000, -0.0000339000000000, -0.0006919500000000 ] - [ -0.0004752300000000, 0.0004572000000000, -0.0013118400000000 ] - [ 0.0020396000000000, -0.0018181600000000, 0.0001237800000000 ] - [ 0.0003972300000000, -0.0000293500000000, -0.0002470800000000 ] - [ 0.0001406700000000, -0.0000025200000000, -0.0000807400000000 ] - [ 0.0000313700000000, -0.0001165700000000, -0.0005739000000000 ] - [ -0.0001530400000000, -0.0000179200000000, -0.0008189200000000 ] - [ -0.0010534900000000, -0.0028414000000000, -0.0006854500000000 ] - [ 0.0004417700000000, -0.0001116100000000, 0.0003467300000000 ] - [ -0.0019774300000000, -0.0001532700000000, -0.0007910900000000 ] - [ -0.0000419300000000, 0.0000414200000000, -0.0004057000000000 ] - [ 0.0022685400000000, 0.0023488200000000, 0.0007334100000000 ] - [ 0.0007016100000000, 0.0005226200000000, 0.0012580300000000 ] - [ 0.0006956100000000, 0.0027391600000000, -0.0040582500000000 ] - [ -0.0007327300000000, 0.0018041300000000, -0.0009366500000000 ] - [ 0.0000521300000000, 0.0007918200000000, -0.0029382600000000 ] - [ 0.0004766500000000, 0.0007100200000000, -0.0027514900000000 ] - [ 0.0003464700000000, -0.0026252100000000, 0.0048100000000000 ] - [ 0.0002942100000000, -0.0010430100000000, 0.0035097500000000 ] - [ -0.0249474900000000, -0.0024371800000000, 0.0027546400000000 ] - [ 0.0124151500000000, 0.0017142600000000, 0.0051818600000000 ] - [ -0.0001449100000000, 0.0001085500000000, -0.0016364000000000 ] - [ 0.0002829900000000, 0.0000306100000000, -0.0015566000000000 ] - [ 0.0003829400000000, -0.0024348400000000, -0.0038647900000000 ] - [ 0.0001592100000000, -0.0008848300000000, -0.0016072300000000 ] - [ -0.0044845700000000, -0.0167417000000000, -0.0231371000000000 ] - [ 0.0018605200000000, 0.0018715600000000, 0.0004023200000000 ] - [ 0.0210439400000000, -0.0015258300000000, 0.0139967100000000 ] - [ -0.0071120300000000, 0.0004282000000000, 0.0040217400000000 ] - [ -0.0001752900000000, -0.0022121500000000, -0.0026908800000000 ] - [ 0.0010453200000000, -0.0013171300000000, -0.0015066100000000 ] - [ -0.0008561400000000, 0.0020247500000000, 0.0011092900000000 ] - [ -0.0002761200000000, 0.0001913100000000, 0.0002646300000000 ] - [ 0.0000668300000000, 0.0001229800000000, -0.0021259400000000 ] - [ -0.0008079900000000, 0.0002290300000000, -0.0017850200000000 ] - [ -0.0002115000000000, 0.0032519200000000, -0.0062506500000000 ] - [ -0.0009111600000000, 0.0001748400000000, -0.0009367600000000 ] - [ -0.0003335800000000, -0.0013081200000000, 0.0016208000000000 ] - [ -0.0004744400000000, 0.0000621300000000, 0.0017277300000000 ] - [ 0.0004760700000000, -0.0006708300000000, -0.0017636700000000 ] - [ 0.0001066900000000, -0.0005669100000000, -0.0016463300000000 ] - [ 0.0010420300000000, 0.0026789600000000, 0.0015326700000000 ] - [ -0.0004315700000000, 0.0007882900000000, 0.0008013000000000 ] - [ 0.0041012200000000, -0.0105263200000000, -0.0281938200000000 ] - [ -0.0018088700000000, 0.0001158400000000, 0.0012120900000000 ] - [ 0.0197142700000000, 0.1931830300000000, 0.3857364500000000 ] - [ -0.0007248800000000, 0.0013606300000000, 0.0023303700000000 ] - [ -0.0049364400000000, 0.0030427300000000, -0.0057067900000000 ] - [ 0.0029834100000000, 0.0037456100000000, -0.0057257000000000 ] - [ -0.0000128600000000, 0.0013173400000000, -0.0022881600000000 ] - [ -0.0001295800000000, 0.0009212500000000, -0.0011663700000000 ] - [ 0.0001737200000000, -0.0011552300000000, 0.0027055000000000 ] - [ -0.0001351800000000, -0.0002341400000000, 0.0018135900000000 ] - [ 0.0021595400000000, 0.0026136200000000, 0.0005679200000000 ] - [ -0.0056510300000000, 0.0013166700000000, -0.0002402300000000 ] - [ 0.0006107700000000, 0.0013220100000000, -0.0026563100000000 ] - [ 0.0001244600000000, 0.0007604800000000, -0.0012653500000000 ] - [ -0.0003137400000000, -0.0006083100000000, -0.0009725700000000 ] - [ 0.0013363400000000, -0.0001289000000000, -0.0009714600000000 ] - [ 0.0033039600000000, -0.0032208100000000, -0.0039245900000000 ] - [ -0.0026108700000000, -0.0034150100000000, -0.0039141000000000 ] - [ 0.0060736700000000, -0.0002919300000000, 0.0027986300000000 ] - [ -0.0077645000000000, -0.0016641100000000, 0.0037329900000000 ] - [ -0.0001475600000000, -0.0005345400000000, 0.0018326800000000 ] - [ -0.0001904800000000, -0.0005626300000000, 0.0020205800000000 ] - [ -0.0003534100000000, 0.0013902100000000, -0.0009531300000000 ] - [ 0.0000418600000000, 0.0005175400000000, -0.0005716800000000 ] - [ 0.0033356200000000, -0.0037782300000000, 0.0013856900000000 ] - [ -0.0005182800000000, -0.0004945000000000, -0.0009942400000000 ] - [ 0.0000552800000000, -0.0003482300000000, 0.0022690900000000 ] - [ 0.0001591700000000, -0.0003710100000000, 0.0017601100000000 ] - [ -0.0008550600000000, 0.0004950500000000, 0.0000185100000000 ] - [ 0.0002590000000000, 0.0004178200000000, -0.0002678700000000 ] - [ -0.0017262400000000, 0.0048177300000000, 0.0036049800000000 ] - [ 0.0014981900000000, 0.0010146400000000, 0.0003039200000000 ] - [ 0.0010730100000000, -0.0050562300000000, -0.0063072900000000 ] - [ -0.0085165500000000, -0.0093444200000000, -0.0553941700000000 ] - [ 0.0022420200000000, -0.0023665500000000, 0.0029446200000000 ] - [ -0.0001124300000000, -0.0016295700000000, 0.0031956700000000 ] - [ 0.0002528800000000, -0.0019031800000000, 0.0029268700000000 ] - [ 0.0003094600000000, -0.0012717800000000, 0.0017277100000000 ] - [ -0.0004297300000000, 0.0003085500000000, -0.0019894900000000 ] - [ 0.0000820300000000, 0.0006803600000000, -0.0015673900000000 ] - [ -0.0011810400000000, -0.0016513800000000, -0.0026795600000000 ] - [ 0.0010429300000000, -0.0014722100000000, -0.0022579800000000 ] - [ 0.0025691000000000, -0.0020560900000000, 0.0062300200000000 ] - [ -0.0017637300000000, -0.0013076000000000, 0.0006341800000000 ] - [ 0.0003441200000000, 0.0010190700000000, 0.0011827600000000 ] - [ -0.0005918700000000, 0.0003859900000000, 0.0008580700000000 ] - [ -0.0050076500000000, 0.0018776800000000, 0.0013391900000000 ] - [ 0.0074597100000000, 0.0039715000000000, 0.0025691200000000 ] - [ 0.0593212400000000, -0.0820826600000000, -0.1419195600000000 ] - [ 0.0001449500000000, -0.0021967400000000, -0.0022141000000000 ] - [ -0.0005387800000000, -0.0007979500000000, 0.0028164200000000 ] - [ -0.0002487600000000, -0.0005886300000000, 0.0016628800000000 ] - [ -0.0008428600000000, 0.0003712300000000, 0.0018724400000000 ] - [ 0.0009384400000000, 0.0003612700000000, 0.0016341400000000 ] - [ 0.0055340800000000, 0.0053668000000000, -0.0018132800000000 ] - [ -0.0027419200000000, 0.0012722600000000, -0.0032085200000000 ] - [ -0.0003257100000000, 0.0005876900000000, 0.0013557100000000 ] - [ -0.0001384700000000, 0.0007096600000000, 0.0009783500000000 ] - [ -0.0002452300000000, 0.0008320500000000, 0.0006021000000000 ] - [ -0.0000556000000000, 0.0007877100000000, 0.0006235200000000 ] - [ -0.0009222600000000, 0.0065597300000000, 0.0061073000000000 ] - [ 0.0004174800000000, 0.0002548500000000, 0.0013974400000000 ] - [ 0.0016303800000000, 0.0001860500000000, 0.0078828700000000 ] - [ -0.0002523600000000, -0.0001962400000000, 0.0015063600000000 ] - [ -0.0034931800000000, 0.0011598400000000, -0.0086362100000000 ] - [ 0.0000934900000000, 0.0003740400000000, -0.0032576600000000 ] - [ -0.0728146900000000, -0.0830239600000000, -0.1627107600000000 ] - [ 0.0011631400000000, -0.0020376400000000, -0.0029789000000000 ] - [ -0.0012362100000000, 0.0013960800000000, 0.0022290500000000 ] - [ 0.0005695700000000, 0.0013768000000000, 0.0020259400000000 ] - [ 0.0003090700000000, 0.0006074800000000, -0.0010558100000000 ] - [ -0.0006307800000000, 0.0003747400000000, -0.0009318000000000 ] - [ -0.0005708500000000, -0.0016119200000000, 0.0034867400000000 ] - [ -0.0006294500000000, -0.0008345100000000, 0.0019529300000000 ] - [ -0.0021444000000000, -0.0020271000000000, 0.0011331600000000 ] - [ 0.0012266700000000, -0.0001191200000000, 0.0007479000000000 ] - [ -0.0001548200000000, 0.0002682000000000, -0.0015884500000000 ] - [ -0.0002640500000000, 0.0004725600000000, -0.0005954200000000 ] - [ 0.0005587900000000, -0.0005431500000000, 0.0030183700000000 ] - [ 0.0004982700000000, -0.0004994700000000, 0.0020037100000000 ] - [ -0.0000926000000000, -0.0044389400000000, 0.0010772400000000 ] - [ -0.0002151600000000, -0.0011057100000000, -0.0003664800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001968600000000, -0.0009710200000000, -0.0009980200000000 ] - [ -0.0006002300000000, 0.0006279100000000, 0.0000098000000000 ] - [ -0.0002209300000000, -0.0000627100000000, -0.0000542600000000 ] - [ -0.0001803800000000, -0.0000118100000000, -0.0002127300000000 ] - [ 0.0025774900000000, -0.0016200700000000, 0.0013854100000000 ] - [ -0.0015107500000000, 0.0002340100000000, -0.0012529100000000 ] - [ 0.0001851400000000, -0.0000181700000000, 0.0003130400000000 ] - [ 0.0000083800000000, -0.0000690300000000, 0.0002914600000000 ] - [ 0.0002349300000000, -0.0000777400000000, -0.0002720400000000 ] - [ -0.0000073100000000, 0.0000049800000000, -0.0002011600000000 ] - [ 0.0009375700000000, 0.0015119200000000, -0.0007739500000000 ] - [ -0.0015134600000000, 0.0008800700000000, 0.0028117900000000 ] - [ -0.0003329900000000, -0.0000566700000000, 0.0003004900000000 ] - [ 0.0003075500000000, 0.0000060600000000, 0.0005124300000000 ] - [ -0.0012340600000000, -0.0000371600000000, -0.0003163100000000 ] - [ 0.0013496400000000, 0.0010914200000000, 0.0007160100000000 ] - [ -0.0071134700000000, -0.0105513600000000, 0.0021683600000000 ] - [ 0.0039128400000000, 0.0048138200000000, -0.0050328800000000 ] - [ 0.0008726700000000, -0.0015559900000000, 0.0021720100000000 ] - [ -0.0010022600000000, 0.0006599400000000, 0.0000076400000000 ] - [ 0.0002650500000000, -0.0001648700000000, 0.0003243800000000 ] - [ -0.0004805700000000, -0.0006356900000000, 0.0007956900000000 ] - [ 0.0317886800000000, -0.0003584000000000, 0.0104252900000000 ] - [ -0.0063715700000000, 0.0001154900000000, 0.0001512200000000 ] - [ 0.0017314300000000, 0.0005930400000000, -0.0001045900000000 ] - [ -0.0013366700000000, 0.0002833100000000, -0.0001697700000000 ] - [ -0.0000840000000000, 0.0015649600000000, 0.0010036200000000 ] - [ 0.0003188500000000, -0.0034959500000000, -0.0038385800000000 ] - [ -0.0005878900000000, -0.0002600700000000, -0.0006227500000000 ] - [ 0.0004842900000000, 0.0008570500000000, 0.0008741000000000 ] - [ 0.0022865100000000, 0.0006323400000000, -0.0003153800000000 ] - [ -0.0020513100000000, -0.0000796700000000, 0.0004239900000000 ] - [ 0.0001906900000000, -0.0004669600000000, 0.0000783500000000 ] - [ 0.0006112400000000, -0.0004009400000000, -0.0001077700000000 ] - [ -0.0001861300000000, -0.0010023100000000, -0.0005592700000000 ] - [ -0.0005848000000000, 0.0007458200000000, -0.0000763500000000 ] - [ 0.0005079700000000, -0.0000156800000000, 0.0010544500000000 ] - [ -0.0013403600000000, -0.0001083900000000, 0.0000909700000000 ] - [ -0.0003969500000000, -0.0001987600000000, 0.0000694000000000 ] - [ -0.0004660700000000, -0.0002938000000000, -0.0001245800000000 ] - [ 0.0003737100000000, -0.0001990200000000, 0.0002721200000000 ] - [ -0.0012192500000000, 0.0002713800000000, 0.0002695300000000 ] - [ 0.0008414200000000, -0.0006115300000000, 0.0004942600000000 ] - [ 0.0001118400000000, -0.0006074100000000, 0.0004652600000000 ] - [ 0.0000417100000000, 0.0003439600000000, -0.0001413600000000 ] - [ 0.0000987900000000, 0.0000957300000000, 0.0001852100000000 ] - [ -0.0107433300000000, 0.0063113900000000, -0.0050325300000000 ] - [ 0.0631230600000000, 0.0079055200000000, 0.0020726700000000 ] - [ -0.0042703800000000, -0.0051942100000000, -0.0050973900000000 ] - [ 0.0038329800000000, 0.0051579700000000, 0.0086750400000000 ] - [ 0.1159474000000000, 0.0550015100000000, -0.0725639200000000 ] - [ -0.0131867700000000, 0.0007203000000000, 0.0001603000000000 ] - [ -0.0016509800000000, -0.0013652600000000, 0.0022041600000000 ] - [ 0.0008170200000000, 0.0000003000000000, 0.0003983000000000 ] - [ 0.0002608800000000, 0.0000185600000000, 0.0003405700000000 ] - [ 0.0001920600000000, -0.0001531700000000, 0.0012752200000000 ] - [ 0.0010089300000000, -0.0000320100000000, -0.0003994900000000 ] - [ -0.0006942300000000, 0.0001821100000000, -0.0003436100000000 ] - [ -0.0006564500000000, 0.0008390500000000, 0.0022094500000000 ] - [ -0.0000193200000000, 0.0005514200000000, -0.0011763200000000 ] - [ 0.0024891400000000, 0.0000792800000000, -0.0008176200000000 ] - [ -0.0021166100000000, -0.0005940000000000, -0.0007056500000000 ] - [ 0.0003789800000000, 0.0000494300000000, -0.0004137200000000 ] - [ -0.0006321900000000, 0.0000122600000000, -0.0004738500000000 ] - [ -0.2820422900000000, -0.0880257900000000, 0.0809560000000000 ] - [ 0.0075763900000000, 0.0005601000000000, -0.0005692800000000 ] - [ -0.0008767400000000, 0.0003357400000000, 0.0003279600000000 ] - [ 0.0010019100000000, 0.0002636800000000, 0.0001854500000000 ] - [ -0.0002601100000000, 0.0003206700000000, 0.0004680200000000 ] - [ 0.0002564600000000, 0.0001877700000000, 0.0002624800000000 ] - [ 0.0005311400000000, -0.0002235000000000, -0.0005282000000000 ] - [ -0.0003930800000000, 0.0000933900000000, -0.0007404600000000 ] - [ -0.0005335200000000, -0.0009203400000000, -0.0004767500000000 ] - [ 0.0008150100000000, 0.0000515400000000, 0.0011591000000000 ] - [ 0.0014158200000000, -0.0001114100000000, -0.0006293900000000 ] - [ -0.0015519300000000, 0.0009708600000000, -0.0000033200000000 ] - [ -0.0002836400000000, 0.0001146700000000, -0.0004859500000000 ] - [ 0.0001552300000000, -0.0002316500000000, -0.0007540500000000 ] - [ -0.0062128800000000, -0.0015374900000000, -0.0035751000000000 ] - [ 0.0055243400000000, 0.0008799400000000, 0.0010119700000000 ] - [ -0.0157277500000000, -0.0011896700000000, 0.0015483700000000 ] - [ 0.0085262500000000, -0.0008977000000000, 0.0007650100000000 ] - [ 0.0011370300000000, 0.0025154000000000, -0.0023157600000000 ] - [ -0.0000717700000000, -0.0009393400000000, 0.0010509500000000 ] - [ -0.0001003300000000, 0.0004064300000000, 0.0001002000000000 ] - [ -0.0007756400000000, 0.0001912600000000, -0.0000848300000000 ] - [ -0.0007673900000000, -0.0003660900000000, -0.0001655600000000 ] - [ -0.0000555900000000, -0.0003019700000000, -0.0006209600000000 ] - [ 0.0481468600000000, 0.0232104500000000, -0.0299242300000000 ] - [ 0.0231229400000000, -0.0055603400000000, 0.0068306200000000 ] - [ -0.0015498900000000, -0.0003397600000000, -0.0000641800000000 ] - [ 0.0011248900000000, 0.0013227500000000, 0.0006932800000000 ] - [ -0.0002755700000000, -0.0007798800000000, -0.0004175600000000 ] - [ 0.0010171100000000, -0.0001953000000000, -0.0002088200000000 ] - [ -0.0000050400000000, 0.0019066100000000, 0.0021227500000000 ] - [ 0.0009188400000000, -0.0021256900000000, -0.0025066400000000 ] - [ 0.0004456300000000, -0.0009946300000000, -0.0003950000000000 ] - [ -0.0009623100000000, 0.0000665900000000, 0.0021117700000000 ] - [ -0.0001908500000000, 0.0003929900000000, -0.0016880100000000 ] - [ 0.0005749200000000, 0.0002406600000000, -0.0006587900000000 ] - [ -0.0055920400000000, -0.0013733200000000, 0.0004150600000000 ] - [ 0.0028704400000000, -0.0001056500000000, -0.0011965100000000 ] - [ -0.0001450000000000, 0.0004706300000000, 0.0005523500000000 ] - [ -0.0001888500000000, 0.0004868700000000, 0.0005382100000000 ] - [ -0.0006127200000000, 0.0004607800000000, -0.0006613500000000 ] - [ 0.0002199300000000, 0.0004860200000000, -0.0006670900000000 ] - [ 0.0022224500000000, -0.0045553600000000, 0.0013545700000000 ] - [ 0.0088494900000000, 0.0118171200000000, -0.0011406700000000 ] - [ 0.0004594100000000, 0.0004357300000000, 0.0006260200000000 ] - [ -0.0001424900000000, 0.0002810600000000, 0.0001890800000000 ] - [ -0.0010929000000000, 0.0002683800000000, -0.0001722400000000 ] - [ 0.0013082200000000, -0.0006827200000000, -0.0005457800000000 ] - [ 0.0136201600000000, 0.0022451100000000, 0.0160511300000000 ] - [ 0.0134227300000000, -0.0005279300000000, -0.0121886800000000 ] - [ 0.0000415900000000, -0.0001289900000000, -0.0005828700000000 ] - [ 0.0005457400000000, -0.0001737100000000, -0.0006044700000000 ] - [ -0.0012207700000000, 0.0005335500000000, -0.0004478500000000 ] - [ 0.0006685300000000, 0.0003483400000000, -0.0002009200000000 ] - [ 0.0003057000000000, -0.0001243100000000, -0.0002419300000000 ] - [ -0.0008962300000000, -0.0006663400000000, 0.0008193800000000 ] - [ -0.0006590800000000, -0.0003672100000000, -0.0008103000000000 ] - [ 0.0000314700000000, -0.0002082100000000, -0.0004509100000000 ] - [ 0.0000370400000000, 0.0004464600000000, 0.0008030300000000 ] - [ -0.0006722300000000, 0.0002723800000000, -0.0000162600000000 ] - [ 0.0001932700000000, 0.0004759700000000, -0.0005637300000000 ] - [ 0.0001988400000000, -0.0001409600000000, 0.0003882300000000 ] - [ 0.0015991200000000, 0.0027398400000000, 0.0020513500000000 ] - [ -0.0005202800000000, -0.0028969100000000, 0.0011188200000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003938100000000, 0.0010387200000000, 0.0004642700000000 ] - [ 0.0003847300000000, -0.0005717500000000, -0.0005412200000000 ] - [ 0.0000173800000000, 0.0000011900000000, -0.0004795300000000 ] - [ -0.0000323100000000, -0.0000515500000000, -0.0003208500000000 ] - [ -0.0024169900000000, 0.0016932200000000, -0.0019341600000000 ] - [ 0.0017271200000000, -0.0001706100000000, 0.0007220000000000 ] - [ 0.0000246300000000, -0.0000447500000000, 0.0002202100000000 ] - [ 0.0001996700000000, 0.0000068500000000, 0.0002424500000000 ] - [ -0.0000274800000000, 0.0000154400000000, -0.0002618800000000 ] - [ 0.0002172200000000, -0.0000675700000000, -0.0003321400000000 ] - [ -0.0007124200000000, -0.0014549100000000, 0.0013055700000000 ] - [ 0.0017240400000000, -0.0008274300000000, -0.0022792400000000 ] - [ 0.0001243300000000, -0.0000062900000000, 0.0002341200000000 ] - [ -0.0005222800000000, -0.0000691800000000, 0.0000174500000000 ] - [ 0.0010270600000000, 0.0000966000000000, 0.0008503300000000 ] - [ -0.0015734200000000, -0.0010210400000000, -0.0001774200000000 ] - [ 0.0070238400000000, 0.0100558100000000, -0.0025671400000000 ] - [ -0.0041538200000000, -0.0053207300000000, 0.0046853100000000 ] - [ -0.0009391400000000, 0.0020821900000000, -0.0018451900000000 ] - [ 0.0008660000000000, -0.0001933300000000, 0.0004000100000000 ] - [ -0.0001373400000000, -0.0003286400000000, 0.0000860500000000 ] - [ 0.0006085500000000, 0.0001622000000000, -0.0004138000000000 ] - [ -0.0311189600000000, 0.0009338300000000, -0.0093737900000000 ] - [ 0.0072719600000000, 0.0005962300000000, 0.0003825700000000 ] - [ -0.0016121100000000, -0.0001143900000000, 0.0004940200000000 ] - [ 0.0014665300000000, 0.0002006800000000, 0.0005679200000000 ] - [ 0.0002188800000000, -0.0020487900000000, -0.0013948000000000 ] - [ -0.0002071600000000, 0.0030363400000000, 0.0034774800000000 ] - [ 0.0004642000000000, 0.0007410500000000, 0.0002272200000000 ] - [ -0.0006189700000000, -0.0003764100000000, -0.0012722000000000 ] - [ -0.0024043900000000, -0.0011099400000000, 0.0007213800000000 ] - [ 0.0019286900000000, -0.0004144300000000, -0.0000409400000000 ] - [ 0.0006797100000000, -0.0002373100000000, -0.0006196500000000 ] - [ 0.0002538400000000, -0.0003032100000000, -0.0004352800000000 ] - [ -0.0006763400000000, 0.0017076700000000, 0.0000193700000000 ] - [ -0.0002904500000000, -0.0000310000000000, -0.0004627800000000 ] - [ -0.0013789500000000, -0.0007007100000000, -0.0005229500000000 ] - [ 0.0004732300000000, -0.0005973900000000, 0.0004539400000000 ] - [ -0.0004676400000000, -0.0005083300000000, -0.0006105900000000 ] - [ -0.0004075000000000, -0.0004121700000000, -0.0004166100000000 ] - [ -0.0012480700000000, 0.0009120800000000, 0.0002663700000000 ] - [ 0.0003531200000000, 0.0004317900000000, 0.0002688100000000 ] - [ 0.0000317500000000, -0.0000872200000000, 0.0000395100000000 ] - [ 0.0007529900000000, -0.0000956400000000, 0.0000748700000000 ] - [ 0.0000888600000000, 0.0001390000000000, -0.0002515100000000 ] - [ 0.0000214900000000, 0.0003882900000000, -0.0005793100000000 ] - [ 0.0116474300000000, -0.0056050000000000, 0.0044886700000000 ] - [ -0.0678246800000000, -0.0086243600000000, -0.0024864100000000 ] - [ 0.0040200300000000, 0.0053248400000000, 0.0065036100000000 ] - [ -0.0042210200000000, -0.0050711900000000, -0.0073459800000000 ] - [ -0.1154749700000000, -0.0526614800000000, 0.0678864900000000 ] - [ 0.0129562600000000, -0.0005790200000000, -0.0015753100000000 ] - [ 0.0013761500000000, 0.0012287800000000, -0.0008040100000000 ] - [ -0.0011234400000000, -0.0001349700000000, 0.0009992900000000 ] - [ 0.0000338000000000, 0.0001233400000000, 0.0010596700000000 ] - [ 0.0000799900000000, 0.0002945800000000, 0.0001206500000000 ] - [ -0.0007300600000000, -0.0001091600000000, -0.0010015200000000 ] - [ 0.0009799800000000, -0.0003241800000000, -0.0010639700000000 ] - [ 0.0009556800000000, -0.0009760300000000, -0.0008021500000000 ] - [ 0.0002886300000000, -0.0006943200000000, 0.0025889100000000 ] - [ -0.0022190100000000, 0.0000602200000000, -0.0005837900000000 ] - [ 0.0024089900000000, 0.0007411100000000, -0.0006967800000000 ] - [ -0.0006603700000000, -0.0001902700000000, -0.0009886900000000 ] - [ 0.0003465900000000, -0.0001554900000000, -0.0009307800000000 ] - [ 0.2873520700000000, 0.0874487300000000, -0.0787240600000000 ] - [ -0.0070667600000000, -0.0002876500000000, -0.0001256200000000 ] - [ 0.0007829400000000, -0.0003874300000000, 0.0005897800000000 ] - [ -0.0011079700000000, -0.0002930300000000, 0.0007139600000000 ] - [ 0.0003524500000000, -0.0002876900000000, 0.0004310700000000 ] - [ -0.0001509900000000, -0.0001593800000000, 0.0006414900000000 ] - [ -0.0004344600000000, 0.0001926900000000, -0.0003703100000000 ] - [ 0.0004982100000000, -0.0001232300000000, -0.0001597200000000 ] - [ 0.0006230800000000, 0.0008945800000000, 0.0013819200000000 ] - [ -0.0007110900000000, -0.0000851100000000, -0.0002659400000000 ] - [ -0.0013227200000000, 0.0001413700000000, -0.0002712800000000 ] - [ 0.0016653400000000, -0.0009510200000000, -0.0009018100000000 ] - [ 0.0001795600000000, -0.0001446100000000, -0.0004133800000000 ] - [ -0.0002540700000000, 0.0002027500000000, -0.0001430800000000 ] - [ 0.0061966400000000, 0.0015735500000000, 0.0043844800000000 ] - [ -0.0056378600000000, -0.0008365900000000, -0.0000995900000000 ] - [ 0.0165418000000000, 0.0015430100000000, -0.0014330100000000 ] - [ -0.0077080800000000, 0.0014906500000000, -0.0009995900000000 ] - [ -0.0003220100000000, -0.0030792100000000, 0.0025307500000000 ] - [ 0.0009394900000000, 0.0003815900000000, -0.0008417200000000 ] - [ -0.0007504700000000, 0.0001526300000000, 0.0001154900000000 ] - [ -0.0000594100000000, 0.0003752200000000, 0.0002966800000000 ] - [ -0.0000794300000000, -0.0001962700000000, -0.0000514900000000 ] - [ -0.0007887100000000, -0.0002619700000000, 0.0004140300000000 ] - [ -0.0474681500000000, -0.0227883900000000, 0.0283689900000000 ] - [ -0.0235527300000000, 0.0056757300000000, -0.0078880500000000 ] - [ 0.0007057500000000, 0.0009069800000000, -0.0001491900000000 ] - [ -0.0019767900000000, -0.0007687900000000, -0.0009152100000000 ] - [ 0.0011205400000000, 0.0002168900000000, 0.0002026800000000 ] - [ -0.0001756500000000, -0.0003642900000000, -0.0000002400000000 ] - [ 0.0008353800000000, -0.0013357400000000, -0.0019040300000000 ] - [ -0.0000592500000000, 0.0027059100000000, 0.0027439200000000 ] - [ -0.0012969300000000, 0.0004314300000000, 0.0006049100000000 ] - [ 0.0001296700000000, -0.0006291100000000, -0.0019059400000000 ] - [ 0.0005134900000000, 0.0003970000000000, 0.0003344800000000 ] - [ -0.0002388000000000, 0.0005503000000000, -0.0007228500000000 ] - [ 0.0052773500000000, 0.0006763000000000, -0.0018947400000000 ] - [ -0.0032211400000000, -0.0006919700000000, -0.0001713400000000 ] - [ -0.0001925900000000, 0.0003172600000000, 0.0008259200000000 ] - [ -0.0001444300000000, 0.0003003400000000, 0.0008404800000000 ] - [ 0.0002778800000000, 0.0003248500000000, -0.0007147500000000 ] - [ -0.0005562700000000, 0.0003005900000000, -0.0007122300000000 ] - [ -0.0025604300000000, 0.0037522600000000, 0.0000193800000000 ] - [ -0.0092766900000000, -0.0127738200000000, 0.0025035200000000 ] - [ -0.0001299800000000, 0.0003532400000000, 0.0007547400000000 ] - [ 0.0004830500000000, 0.0005077400000000, 0.0011920200000000 ] - [ 0.0014210300000000, -0.0010717300000000, -0.0012140500000000 ] - [ -0.0009734700000000, -0.0000982400000000, -0.0008316900000000 ] - [ -0.0128932200000000, -0.0019469700000000, -0.0151417700000000 ] - [ -0.0130906300000000, 0.0008211800000000, 0.0131150200000000 ] - [ 0.0004995100000000, -0.0001512900000000, -0.0001170100000000 ] - [ -0.0000056300000000, -0.0001045700000000, -0.0000969300000000 ] - [ 0.0006783000000000, -0.0002567400000000, -0.0002545000000000 ] - [ -0.0012114300000000, -0.0000737900000000, -0.0005028800000000 ] - [ -0.0008538900000000, -0.0001565900000000, 0.0009448300000000 ] - [ 0.0003617700000000, 0.0003934500000000, -0.0001163300000000 ] - [ 0.0001156500000000, 0.0000900800000000, 0.0001094000000000 ] - [ -0.0005728300000000, -0.0000702000000000, -0.0002518100000000 ] - [ -0.0005857600000000, -0.0001662500000000, -0.0000966300000000 ] - [ 0.0001360900000000, 0.0000039900000000, 0.0007216100000000 ] - [ 0.0003438100000000, -0.0007565000000000, 0.0012693800000000 ] - [ 0.0003495000000000, -0.0001415700000000, 0.0003207500000000 ] - [ -0.0012754800000000, -0.0035212200000000, -0.0006699600000000 ] - [ 0.0008755700000000, 0.0021168000000000, 0.0002448700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010191500000000, -0.0006477200000000, -0.0007293500000000 ] - [ 0.0007586900000000, 0.0000414700000000, -0.0010317600000000 ] - [ -0.0007435400000000, -0.0001242400000000, -0.0000247400000000 ] - [ -0.0001163700000000, 0.0000292600000000, -0.0000481900000000 ] - [ -0.0023655100000000, -0.0032750200000000, 0.0006228100000000 ] - [ 0.0003618900000000, 0.0000756400000000, -0.0000331100000000 ] - [ 0.0001046500000000, -0.0001031200000000, 0.0003858200000000 ] - [ 0.0000356300000000, -0.0001062800000000, 0.0003181100000000 ] - [ 0.0001580600000000, -0.0001121600000000, -0.0002145500000000 ] - [ 0.0001106200000000, -0.0000489500000000, -0.0001656900000000 ] - [ 0.0029735600000000, -0.0012510500000000, -0.0002631300000000 ] - [ -0.0007711300000000, 0.0016369000000000, 0.0032172300000000 ] - [ -0.0000934200000000, -0.0000047700000000, 0.0004284800000000 ] - [ 0.0003930100000000, 0.0000461800000000, 0.0008151100000000 ] - [ -0.0004358100000000, 0.0000169900000000, -0.0001015100000000 ] - [ -0.0000650600000000, -0.0020295500000000, -0.0011264700000000 ] - [ -0.0031502100000000, -0.0037392800000000, -0.0003243100000000 ] - [ 0.0084671600000000, -0.0023952000000000, -0.0001717800000000 ] - [ -0.0042722800000000, -0.0045488800000000, 0.0062997600000000 ] - [ 0.0004026800000000, 0.0003791900000000, 0.0009607600000000 ] - [ 0.0007049900000000, -0.0035905500000000, 0.0052030600000000 ] - [ 0.0000315400000000, -0.0007044400000000, 0.0010638300000000 ] - [ 0.0009384200000000, 0.0216330800000000, -0.0041157500000000 ] - [ -0.0008439500000000, 0.0016471400000000, -0.0001788900000000 ] - [ 0.0008329400000000, 0.0000133100000000, -0.0015539100000000 ] - [ -0.0004038000000000, 0.0004180500000000, -0.0005458800000000 ] - [ 0.0008539500000000, -0.0010515800000000, -0.0017307200000000 ] - [ -0.0003339000000000, -0.0036965700000000, -0.0040108500000000 ] - [ -0.0001189200000000, 0.0001641900000000, 0.0001710400000000 ] - [ 0.0001800700000000, 0.0002219400000000, 0.0002488300000000 ] - [ -0.0000354000000000, 0.0006508900000000, -0.0010989800000000 ] - [ -0.0001840900000000, 0.0003371300000000, 0.0001739100000000 ] - [ 0.0002899000000000, -0.0008359300000000, 0.0003439200000000 ] - [ 0.0004687200000000, -0.0008893300000000, 0.0004407600000000 ] - [ -0.0003741400000000, -0.0013985400000000, -0.0005682100000000 ] - [ -0.0002979800000000, -0.0031250200000000, -0.0007440700000000 ] - [ -0.0002943500000000, 0.0015694400000000, 0.0012358800000000 ] - [ -0.0006820900000000, 0.0004090900000000, 0.0004296300000000 ] - [ -0.0004218100000000, 0.0002705100000000, 0.0002090200000000 ] - [ -0.0004340500000000, 0.0003063800000000, 0.0001252800000000 ] - [ -0.0002139600000000, -0.0024684900000000, -0.0000100800000000 ] - [ -0.0004877600000000, -0.0007004500000000, 0.0000464600000000 ] - [ 0.0001952300000000, -0.0016174400000000, 0.0010949400000000 ] - [ 0.0006087500000000, -0.0011185600000000, 0.0006893400000000 ] - [ 0.0005118800000000, 0.0001504300000000, 0.0005850600000000 ] - [ -0.0002667500000000, 0.0003997300000000, 0.0008653800000000 ] - [ 0.0005928700000000, 0.0064082300000000, -0.0042257200000000 ] - [ 0.0075577800000000, 0.0244997100000000, -0.0021947400000000 ] - [ -0.0004430000000000, 0.0006379900000000, 0.0011483000000000 ] - [ 0.0016121900000000, 0.0021797100000000, 0.0025132300000000 ] - [ 0.0546085900000000, 0.1015648300000000, -0.0827129700000000 ] - [ 0.0000639900000000, 0.0012907600000000, -0.0028684000000000 ] - [ -0.0011509100000000, -0.0017275300000000, 0.0022305800000000 ] - [ 0.0010596700000000, -0.0017563700000000, 0.0022155000000000 ] - [ 0.0012959600000000, -0.0005940000000000, 0.0004648300000000 ] - [ -0.0004500600000000, -0.0014363200000000, 0.0002270300000000 ] - [ -0.0000939000000000, 0.0011243700000000, 0.0007753200000000 ] - [ 0.0000137800000000, 0.0004474500000000, -0.0000036300000000 ] - [ -0.0000681000000000, 0.0010610400000000, 0.0007214400000000 ] - [ -0.0006087300000000, 0.0020783500000000, -0.0011939700000000 ] - [ 0.0006088500000000, -0.0021494500000000, -0.0005715800000000 ] - [ -0.0004410600000000, -0.0011268000000000, -0.0003648400000000 ] - [ -0.0002850200000000, -0.0002282800000000, -0.0002958600000000 ] - [ -0.0002248700000000, -0.0000726300000000, -0.0003386100000000 ] - [ -0.0884898000000000, -0.1652438200000000, 0.1477707400000000 ] - [ 0.0006957700000000, -0.0015078600000000, 0.0015858800000000 ] - [ -0.0004448900000000, 0.0023978000000000, -0.0012061200000000 ] - [ 0.0005261500000000, 0.0007012000000000, -0.0000233600000000 ] - [ -0.0010553800000000, 0.0023369600000000, 0.0001433500000000 ] - [ 0.0004142500000000, 0.0006633800000000, 0.0005022500000000 ] - [ 0.0000754600000000, -0.0003521000000000, -0.0008599500000000 ] - [ 0.0002683100000000, -0.0005201800000000, -0.0010099900000000 ] - [ -0.0002134800000000, -0.0011352900000000, 0.0007135900000000 ] - [ 0.0006697100000000, -0.0007131200000000, 0.0008376700000000 ] - [ 0.0001656300000000, 0.0009504300000000, -0.0003395200000000 ] - [ -0.0002827900000000, 0.0022948600000000, -0.0001306600000000 ] - [ 0.0000470300000000, 0.0001370400000000, -0.0007608000000000 ] - [ -0.0000628300000000, 0.0000835700000000, -0.0007807700000000 ] - [ -0.0016467500000000, -0.0037129200000000, 0.0046689600000000 ] - [ 0.0003562800000000, -0.0004780300000000, 0.0002288100000000 ] - [ 0.0021417700000000, 0.0187218100000000, -0.0383489100000000 ] - [ 0.0014197900000000, 0.0003469200000000, 0.0002762200000000 ] - [ 0.0024655100000000, 0.0018337700000000, -0.0013941000000000 ] - [ -0.0011038700000000, 0.0008300000000000, -0.0009877200000000 ] - [ -0.0005601300000000, 0.0005172500000000, -0.0002154500000000 ] - [ 0.0008029600000000, 0.0016250000000000, -0.0008979900000000 ] - [ -0.0007729200000000, -0.0007087300000000, -0.0022091000000000 ] - [ -0.0002438800000000, -0.0005572800000000, -0.0008377000000000 ] - [ 0.0182123700000000, -0.0079483000000000, -0.0075733600000000 ] - [ -0.0061070400000000, -0.0040800600000000, -0.0007685400000000 ] - [ -0.0006900700000000, 0.0014219500000000, 0.0005199600000000 ] - [ 0.0007142700000000, 0.0014391700000000, 0.0008212200000000 ] - [ 0.0002695000000000, -0.0003511700000000, -0.0001232400000000 ] - [ 0.0004737700000000, -0.0003345400000000, -0.0002911000000000 ] - [ 0.0007718200000000, -0.0002831400000000, -0.0001499700000000 ] - [ 0.0002712300000000, -0.0003267000000000, -0.0007667500000000 ] - [ -0.0003098400000000, -0.0008790600000000, 0.0008413300000000 ] - [ 0.0001327700000000, -0.0004393100000000, 0.0029861800000000 ] - [ 0.0011176800000000, -0.0001400800000000, -0.0036047300000000 ] - [ 0.0000903300000000, -0.0001005500000000, -0.0012186000000000 ] - [ -0.0036911200000000, 0.0166301500000000, -0.0201672700000000 ] - [ 0.0008403600000000, -0.0009544300000000, -0.0020432100000000 ] - [ -0.0002441600000000, 0.0008004000000000, 0.0002133700000000 ] - [ -0.0001083400000000, 0.0007642900000000, 0.0001901700000000 ] - [ -0.0003038600000000, 0.0010419000000000, -0.0005018600000000 ] - [ -0.0000960000000000, 0.0007699700000000, -0.0005995100000000 ] - [ -0.0035415500000000, -0.0006396300000000, 0.0019651000000000 ] - [ 0.0140059900000000, 0.0088142800000000, -0.0013164800000000 ] - [ 0.0004687700000000, 0.0001579600000000, 0.0001124900000000 ] - [ -0.0001633900000000, 0.0000719000000000, 0.0001205000000000 ] - [ 0.0007579200000000, 0.0018416200000000, 0.0011889700000000 ] - [ -0.0001502000000000, -0.0000898200000000, 0.0000302100000000 ] - [ -0.0004226100000000, -0.0036841300000000, 0.0016326400000000 ] - [ 0.0023889500000000, -0.0036668600000000, -0.0014044600000000 ] - [ 0.0002599400000000, 0.0001419700000000, -0.0009697800000000 ] - [ 0.0003054700000000, -0.0000059900000000, -0.0007768800000000 ] - [ -0.0006643300000000, 0.0017132700000000, -0.0004974000000000 ] - [ -0.0004843200000000, 0.0014401100000000, -0.0003769300000000 ] - [ -0.0002543200000000, -0.0006655000000000, 0.0002616100000000 ] - [ -0.0008017200000000, -0.0013605400000000, 0.0006679900000000 ] - [ -0.0004996000000000, -0.0010648700000000, -0.0013332500000000 ] - [ -0.0003403600000000, -0.0005899800000000, -0.0008012400000000 ] - [ -0.0005764000000000, 0.0009846000000000, 0.0009015800000000 ] - [ -0.0004064000000000, 0.0018541500000000, 0.0009997800000000 ] - [ 0.0002715400000000, 0.0007464300000000, -0.0006768100000000 ] - [ -0.0003465200000000, 0.0007472100000000, -0.0007366500000000 ] - [ 0.0008317500000000, 0.0011305500000000, 0.0015249600000000 ] - [ -0.0017591800000000, 0.0035472600000000, 0.0022862400000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007971600000000, 0.0007067900000000, 0.0001961100000000 ] - [ -0.0009625100000000, 0.0000240900000000, 0.0004943300000000 ] - [ 0.0005322900000000, 0.0000607000000000, -0.0005093400000000 ] - [ -0.0000926800000000, -0.0000918900000000, -0.0004847200000000 ] - [ 0.0026002700000000, 0.0033153100000000, -0.0011341500000000 ] - [ -0.0001540400000000, -0.0000146400000000, -0.0005032400000000 ] - [ 0.0001042000000000, 0.0000402300000000, 0.0001482000000000 ] - [ 0.0001740600000000, 0.0000432100000000, 0.0002158300000000 ] - [ 0.0000515200000000, 0.0000493700000000, -0.0003186400000000 ] - [ 0.0000985600000000, -0.0000139500000000, -0.0003677300000000 ] - [ -0.0027738400000000, 0.0013131700000000, 0.0007929700000000 ] - [ 0.0009606000000000, -0.0015937500000000, -0.0026900600000000 ] - [ -0.0001167800000000, -0.0000580900000000, 0.0001049300000000 ] - [ -0.0006011500000000, -0.0001088100000000, -0.0002793800000000 ] - [ 0.0002272800000000, 0.0000474100000000, 0.0006363500000000 ] - [ -0.0001437800000000, 0.0020749000000000, 0.0016481600000000 ] - [ 0.0030327800000000, 0.0032983200000000, -0.0000761900000000 ] - [ -0.0085631300000000, 0.0019341400000000, -0.0002106500000000 ] - [ 0.0041272800000000, 0.0050236300000000, -0.0059197200000000 ] - [ -0.0005236600000000, 0.0001095500000000, -0.0005765200000000 ] - [ -0.0005798600000000, 0.0031079800000000, -0.0048112100000000 ] - [ 0.0000943300000000, 0.0002192500000000, -0.0006727400000000 ] - [ -0.0001265300000000, -0.0207647300000000, 0.0047138900000000 ] - [ 0.0017002900000000, -0.0009553600000000, 0.0007184800000000 ] - [ -0.0007065200000000, 0.0004677200000000, 0.0019544200000000 ] - [ 0.0005304800000000, 0.0000617100000000, 0.0009396500000000 ] - [ -0.0007348600000000, 0.0005688300000000, 0.0013410000000000 ] - [ 0.0004653800000000, 0.0032146900000000, 0.0036255800000000 ] - [ -0.0000070400000000, 0.0003202800000000, -0.0005582900000000 ] - [ -0.0003044400000000, 0.0002640400000000, -0.0006341000000000 ] - [ -0.0000870800000000, -0.0011133100000000, 0.0014831700000000 ] - [ 0.0000552100000000, -0.0008107400000000, 0.0002187800000000 ] - [ 0.0005779600000000, 0.0001321200000000, -0.0008833900000000 ] - [ 0.0004001900000000, 0.0001855900000000, -0.0009791400000000 ] - [ -0.0004996600000000, 0.0021099300000000, 0.0000289200000000 ] - [ -0.0005687000000000, 0.0038238100000000, 0.0002012500000000 ] - [ -0.0005757000000000, -0.0022706900000000, -0.0006927200000000 ] - [ -0.0001863400000000, -0.0011152300000000, 0.0001099200000000 ] - [ -0.0004481500000000, -0.0009755400000000, -0.0007477200000000 ] - [ -0.0004333600000000, -0.0010121500000000, -0.0006625800000000 ] - [ -0.0006547700000000, 0.0031702900000000, 0.0005490400000000 ] - [ -0.0003797300000000, 0.0014093600000000, 0.0004917600000000 ] - [ 0.0006711500000000, 0.0009126200000000, -0.0005520900000000 ] - [ 0.0002611200000000, 0.0004149500000000, -0.0001488300000000 ] - [ -0.0003876200000000, 0.0003300300000000, -0.0009776400000000 ] - [ 0.0003947000000000, 0.0000794700000000, -0.0012588000000000 ] - [ 0.0002877300000000, -0.0057327800000000, 0.0036889500000000 ] - [ -0.0067138500000000, -0.0236836200000000, 0.0017221900000000 ] - [ 0.0001622800000000, -0.0004791300000000, 0.0002720400000000 ] - [ -0.0018993600000000, -0.0020239500000000, -0.0010869300000000 ] - [ -0.0525784700000000, -0.1005861200000000, 0.0780084600000000 ] - [ -0.0003679400000000, -0.0011566600000000, 0.0014683100000000 ] - [ 0.0008678600000000, 0.0015897300000000, -0.0008308300000000 ] - [ -0.0013369200000000, 0.0016137600000000, -0.0008099300000000 ] - [ -0.0010191300000000, 0.0007338100000000, 0.0009353200000000 ] - [ 0.0007381800000000, 0.0015773300000000, 0.0011712000000000 ] - [ 0.0003797700000000, -0.0012692600000000, -0.0021786800000000 ] - [ 0.0002694700000000, -0.0005898500000000, -0.0013980000000000 ] - [ 0.0003495600000000, -0.0012047900000000, 0.0006805100000000 ] - [ 0.0008968500000000, -0.0022224300000000, 0.0025952200000000 ] - [ -0.0003272900000000, 0.0022973100000000, -0.0008311900000000 ] - [ 0.0007275400000000, 0.0012686100000000, -0.0010356400000000 ] - [ 0.0000015800000000, 0.0000899200000000, -0.0011032300000000 ] - [ -0.0000580700000000, -0.0000656600000000, -0.0010604700000000 ] - [ 0.0869433300000000, 0.1649281600000000, -0.1449248500000000 ] - [ -0.0001520100000000, 0.0017949900000000, -0.0022920100000000 ] - [ 0.0003421700000000, -0.0024235600000000, 0.0021039800000000 ] - [ -0.0006282200000000, -0.0007345000000000, 0.0009258400000000 ] - [ 0.0011615900000000, -0.0023079700000000, 0.0007601900000000 ] - [ -0.0003160700000000, -0.0006326100000000, 0.0003999100000000 ] - [ 0.0000265000000000, 0.0003226900000000, -0.0000412700000000 ] - [ -0.0001687600000000, 0.0004922600000000, 0.0001084100000000 ] - [ 0.0003167700000000, 0.0011060800000000, 0.0001863500000000 ] - [ -0.0005710600000000, 0.0006852100000000, 0.0000638200000000 ] - [ -0.0000647600000000, -0.0009214700000000, -0.0005614600000000 ] - [ 0.0003828700000000, -0.0022639900000000, -0.0007708100000000 ] - [ -0.0001480600000000, -0.0001697500000000, -0.0001405300000000 ] - [ -0.0000391500000000, -0.0001168100000000, -0.0001212700000000 ] - [ 0.0015454800000000, 0.0037156100000000, -0.0038039300000000 ] - [ -0.0004597300000000, 0.0005037900000000, 0.0006667700000000 ] - [ -0.0012551600000000, -0.0180472900000000, 0.0375453600000000 ] - [ -0.0005751200000000, 0.0002061000000000, -0.0004790800000000 ] - [ -0.0016174600000000, -0.0024063200000000, 0.0016167200000000 ] - [ 0.0019400700000000, -0.0013958400000000, 0.0012023400000000 ] - [ -0.0002821500000000, 0.0000465900000000, 0.0004303100000000 ] - [ -0.0016517400000000, -0.0010647800000000, 0.0011158700000000 ] - [ -0.0000701100000000, 0.0001492000000000, 0.0020017700000000 ] - [ -0.0006010300000000, -0.0000024600000000, 0.0006250600000000 ] - [ -0.0183844700000000, 0.0077470500000000, 0.0066567800000000 ] - [ 0.0060452800000000, 0.0040721800000000, -0.0001305200000000 ] - [ -0.0001505900000000, -0.0008641900000000, -0.0007374900000000 ] - [ -0.0015616800000000, -0.0008778700000000, -0.0010386800000000 ] - [ 0.0005721700000000, -0.0002169700000000, -0.0000918900000000 ] - [ 0.0003698900000000, -0.0002312600000000, 0.0000752800000000 ] - [ 0.0000740300000000, 0.0008363300000000, 0.0003568100000000 ] - [ 0.0005779400000000, 0.0008768800000000, 0.0009705300000000 ] - [ -0.0005333800000000, 0.0003193700000000, -0.0006293600000000 ] - [ -0.0009817700000000, -0.0001194100000000, -0.0027788400000000 ] - [ -0.0007757400000000, 0.0009284400000000, 0.0022177600000000 ] - [ 0.0002429200000000, 0.0008881800000000, -0.0001573200000000 ] - [ 0.0033958400000000, -0.0176464100000000, 0.0190678800000000 ] - [ -0.0011774700000000, 0.0001758700000000, 0.0006725200000000 ] - [ -0.0000903200000000, -0.0000123000000000, 0.0011642000000000 ] - [ -0.0002276800000000, 0.0000242000000000, 0.0011871500000000 ] - [ -0.0000315000000000, -0.0002530600000000, -0.0008769800000000 ] - [ -0.0002398300000000, 0.0000184900000000, -0.0007781700000000 ] - [ 0.0032319600000000, -0.0001470400000000, -0.0005823100000000 ] - [ -0.0145397600000000, -0.0097099100000000, 0.0027045700000000 ] - [ -0.0001317800000000, 0.0006300400000000, 0.0012626100000000 ] - [ 0.0004971300000000, 0.0007160300000000, 0.0012533300000000 ] - [ -0.0004141900000000, -0.0026152500000000, -0.0025458800000000 ] - [ 0.0004813800000000, -0.0007043900000000, -0.0014035000000000 ] - [ 0.0009263200000000, 0.0039462700000000, -0.0009661100000000 ] - [ -0.0018027700000000, 0.0039634700000000, 0.0020677900000000 ] - [ 0.0002821400000000, -0.0004224400000000, 0.0002636500000000 ] - [ 0.0002363100000000, -0.0002743400000000, 0.0000720500000000 ] - [ 0.0001259400000000, -0.0014359800000000, -0.0002053200000000 ] - [ -0.0000623600000000, -0.0011608700000000, -0.0003265000000000 ] - [ -0.0002866400000000, 0.0003872000000000, 0.0004424800000000 ] - [ 0.0002579700000000, 0.0010809300000000, 0.0000339600000000 ] - [ -0.0000422100000000, 0.0007862300000000, 0.0006290100000000 ] - [ -0.0002023700000000, 0.0003110000000000, 0.0000966300000000 ] - [ 0.0000363000000000, -0.0007075900000000, -0.0001982200000000 ] - [ -0.0001380600000000, -0.0015731600000000, -0.0002919100000000 ] - [ 0.0002718800000000, -0.0010271300000000, 0.0013827800000000 ] - [ 0.0008860900000000, -0.0010263900000000, 0.0014397500000000 ] - [ -0.0004952800000000, -0.0019352500000000, -0.0001549100000000 ] - [ 0.0020755200000000, -0.0043011100000000, -0.0009115300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0013462200000000, -0.0003524400000000, 0.0013283500000000 ] - [ -0.0005149800000000, -0.0003310600000000, 0.0008245100000000 ] - [ 0.0008057700000000, 0.0000620300000000, -0.0010396400000000 ] - [ 0.0001953000000000, -0.0000667700000000, -0.0009731500000000 ] - [ 0.0029380000000000, 0.0028973400000000, 0.0018256500000000 ] - [ 0.0003115400000000, 0.0000503300000000, 0.0004685000000000 ] - [ 0.0003446900000000, 0.0000173600000000, -0.0002868200000000 ] - [ 0.0002702500000000, 0.0000113200000000, -0.0001409900000000 ] - [ -0.0001374200000000, -0.0000412500000000, -0.0008431000000000 ] - [ -0.0000393900000000, -0.0000533200000000, -0.0006830800000000 ] - [ -0.0022900300000000, 0.0006337200000000, 0.0027464900000000 ] - [ 0.0000922900000000, 0.0006675400000000, 0.0005266600000000 ] - [ -0.0003296200000000, -0.0000311900000000, -0.0002609000000000 ] - [ -0.0009900500000000, -0.0000574700000000, -0.0009004300000000 ] - [ 0.0004897700000000, -0.0000809700000000, 0.0012572000000000 ] - [ 0.0004901000000000, -0.0011863700000000, 0.0023352900000000 ] - [ 0.0047239300000000, 0.0058912500000000, -0.0005305500000000 ] - [ -0.0103452300000000, 0.0048160700000000, 0.0046990800000000 ] - [ 0.0051922100000000, 0.0048180300000000, -0.0100755900000000 ] - [ -0.0006090000000000, 0.0001708000000000, -0.0011879700000000 ] - [ -0.0002793200000000, 0.0028247500000000, -0.0042101900000000 ] - [ 0.0001086900000000, 0.0001462000000000, -0.0001824100000000 ] - [ 0.0100155200000000, -0.0048369200000000, 0.0452772900000000 ] - [ 0.0044398500000000, 0.0015778500000000, 0.0037715800000000 ] - [ 0.0002637700000000, -0.0013606600000000, -0.0002063500000000 ] - [ 0.0002607300000000, -0.0004104200000000, 0.0003193800000000 ] - [ 0.0003193000000000, -0.0004333000000000, 0.0013005800000000 ] - [ -0.0008817200000000, -0.0002498900000000, 0.0024085900000000 ] - [ -0.0005993700000000, -0.0002416800000000, -0.0024881600000000 ] - [ 0.0000382600000000, -0.0010766500000000, -0.0034940100000000 ] - [ -0.0033318400000000, -0.0067039200000000, -0.0015252300000000 ] - [ 0.0015163500000000, -0.0025285000000000, 0.0002812400000000 ] - [ 0.0005935300000000, -0.0003160900000000, -0.0019511300000000 ] - [ 0.0005294400000000, -0.0002923300000000, -0.0020535100000000 ] - [ -0.0006129300000000, 0.0014292100000000, 0.0011847100000000 ] - [ -0.0003968300000000, 0.0012777000000000, 0.0012341500000000 ] - [ -0.0002888600000000, -0.0017566600000000, -0.0028692300000000 ] - [ -0.0001754900000000, -0.0006153300000000, -0.0011328200000000 ] - [ -0.0006304000000000, -0.0006329200000000, -0.0020954600000000 ] - [ -0.0004684900000000, -0.0004984500000000, -0.0026992200000000 ] - [ -0.0003257200000000, 0.0000833900000000, 0.0018610400000000 ] - [ -0.0003996900000000, 0.0004065000000000, 0.0012935900000000 ] - [ 0.0007461700000000, 0.0006911500000000, -0.0018491700000000 ] - [ 0.0001316800000000, 0.0002325800000000, -0.0010339400000000 ] - [ -0.0005805400000000, 0.0006940100000000, -0.0015100300000000 ] - [ 0.0005800300000000, 0.0007499900000000, -0.0016945900000000 ] - [ 0.0014349900000000, -0.0038916600000000, 0.0102399700000000 ] - [ 0.0015036000000000, -0.0019313700000000, 0.0273402100000000 ] - [ -0.0024664100000000, -0.0030626700000000, -0.0024578900000000 ] - [ 0.0106972800000000, -0.0037129500000000, -0.0033543400000000 ] - [ -0.0661978300000000, -0.0766093900000000, 0.1567778400000000 ] - [ -0.0021722100000000, -0.0024021900000000, 0.0026152200000000 ] - [ 0.0012319600000000, 0.0022999800000000, -0.0018713100000000 ] - [ -0.0022395200000000, 0.0019744500000000, -0.0016696000000000 ] - [ -0.0015653300000000, 0.0005147500000000, 0.0012769700000000 ] - [ 0.0010136700000000, 0.0010868900000000, 0.0014061900000000 ] - [ -0.0004232700000000, -0.0007909800000000, -0.0038432800000000 ] - [ 0.0001451700000000, -0.0006223400000000, -0.0023014600000000 ] - [ 0.0022702100000000, -0.0008538900000000, -0.0003989300000000 ] - [ -0.0010476100000000, -0.0002864300000000, -0.0007876300000000 ] - [ -0.0000005500000000, 0.0000507500000000, 0.0012339100000000 ] - [ 0.0005456000000000, 0.0000287500000000, 0.0002430400000000 ] - [ -0.0007011000000000, -0.0016004700000000, -0.0033632600000000 ] - [ 0.0001392500000000, -0.0010570700000000, -0.0023495300000000 ] - [ 0.0761580400000000, 0.1438995600000000, -0.3074005000000000 ] - [ 0.0000597300000000, 0.0020785800000000, -0.0050564600000000 ] - [ 0.0007062700000000, -0.0033639700000000, 0.0035562400000000 ] - [ -0.0008988400000000, -0.0009578000000000, 0.0013961400000000 ] - [ 0.0014478800000000, -0.0014911200000000, 0.0006212300000000 ] - [ -0.0004084400000000, -0.0003379800000000, 0.0001615600000000 ] - [ 0.0001303400000000, 0.0001832600000000, 0.0005954500000000 ] - [ -0.0001598100000000, -0.0001835400000000, 0.0014087200000000 ] - [ -0.0010365500000000, 0.0011715900000000, 0.0019077800000000 ] - [ 0.0006252800000000, 0.0001601400000000, 0.0009112000000000 ] - [ -0.0001407100000000, -0.0001941500000000, -0.0011264800000000 ] - [ 0.0003269500000000, -0.0003206200000000, -0.0015642000000000 ] - [ 0.0003672300000000, 0.0006036800000000, 0.0008478400000000 ] - [ -0.0002122900000000, 0.0007198100000000, 0.0008162800000000 ] - [ -0.0050542600000000, 0.0075918600000000, 0.0263902300000000 ] - [ 0.0007862300000000, 0.0010158300000000, 0.0008850100000000 ] - [ -0.0018949200000000, -0.0411105900000000, 0.0374417200000000 ] - [ -0.0003488100000000, 0.0000567100000000, -0.0002031700000000 ] - [ -0.0027205000000000, -0.0034437700000000, 0.0027721200000000 ] - [ 0.0024650100000000, -0.0019444200000000, 0.0013246400000000 ] - [ -0.0000796600000000, 0.0000630800000000, 0.0004164700000000 ] - [ -0.0016281600000000, -0.0009682400000000, 0.0009829600000000 ] - [ 0.0000153700000000, -0.0002326700000000, 0.0022669400000000 ] - [ -0.0007565300000000, -0.0002083300000000, 0.0009414000000000 ] - [ -0.0294572100000000, -0.0092471200000000, -0.0014804900000000 ] - [ 0.0117581900000000, -0.0001708200000000, -0.0032008700000000 ] - [ -0.0004542200000000, 0.0009862300000000, -0.0011807500000000 ] - [ -0.0005674800000000, 0.0002904400000000, -0.0010779500000000 ] - [ 0.0010819200000000, 0.0023071100000000, 0.0025418500000000 ] - [ 0.0003557800000000, 0.0007255100000000, 0.0011518100000000 ] - [ 0.0015656600000000, 0.0020050300000000, 0.0022367500000000 ] - [ -0.0033299200000000, 0.0040790700000000, 0.0032675200000000 ] - [ -0.0010633700000000, 0.0004881900000000, -0.0003025600000000 ] - [ 0.0006041000000000, 0.0009713000000000, 0.0006862900000000 ] - [ -0.0007449900000000, 0.0008489400000000, 0.0034299100000000 ] - [ 0.0002005700000000, 0.0007106200000000, 0.0006885900000000 ] - [ 0.0032338700000000, -0.0185068200000000, 0.0105383800000000 ] - [ -0.0007677400000000, -0.0012478700000000, -0.0015980900000000 ] - [ -0.0001262800000000, 0.0000335100000000, 0.0019062100000000 ] - [ -0.0002272500000000, 0.0000277800000000, 0.0019479700000000 ] - [ -0.0002203600000000, 0.0003561000000000, 0.0003402500000000 ] - [ -0.0001829500000000, 0.0003546300000000, -0.0000103600000000 ] - [ 0.0006637700000000, 0.0005858900000000, -0.0029514700000000 ] - [ -0.0014743300000000, -0.0023467500000000, -0.0047868300000000 ] - [ -0.0000349400000000, 0.0003760400000000, 0.0025103400000000 ] - [ 0.0005178700000000, 0.0003964500000000, 0.0030050500000000 ] - [ 0.0009190300000000, 0.0023550800000000, -0.0024133100000000 ] - [ -0.0001562500000000, 0.0004890400000000, -0.0023779800000000 ] - [ 0.0129380700000000, 0.0018657900000000, 0.0032903700000000 ] - [ -0.0153922500000000, -0.0011567900000000, 0.0033038900000000 ] - [ 0.0000375800000000, 0.0004785400000000, 0.0020465800000000 ] - [ 0.0000169800000000, 0.0002856100000000, 0.0012149900000000 ] - [ -0.0001751100000000, -0.0000060300000000, -0.0022298200000000 ] - [ -0.0004196400000000, 0.0001143500000000, -0.0014857900000000 ] - [ -0.0008622700000000, -0.0002295300000000, 0.0017626600000000 ] - [ 0.0001944300000000, 0.0001753500000000, 0.0023049000000000 ] - [ 0.0001897400000000, 0.0008411000000000, 0.0022112600000000 ] - [ -0.0001716700000000, 0.0003091300000000, 0.0012595000000000 ] - [ 0.0001801600000000, -0.0004106000000000, -0.0009486700000000 ] - [ -0.0006409100000000, -0.0005070400000000, -0.0008397800000000 ] - [ 0.0002380500000000, -0.0012263100000000, 0.0024644700000000 ] - [ 0.0011850100000000, -0.0011681100000000, 0.0024646100000000 ] - [ -0.0003901100000000, -0.0027965100000000, -0.0021826700000000 ] - [ 0.0012376800000000, -0.0013522000000000, -0.0035622500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011399600000000, 0.0004154100000000, -0.0018629000000000 ] - [ 0.0003030500000000, 0.0003958100000000, -0.0013538700000000 ] - [ -0.0010171900000000, -0.0001254300000000, 0.0005065200000000 ] - [ -0.0004030100000000, 0.0000041300000000, 0.0004393500000000 ] - [ -0.0027129000000000, -0.0028304400000000, -0.0023347100000000 ] - [ -0.0001047400000000, 0.0000120100000000, -0.0010013800000000 ] - [ -0.0001352000000000, -0.0000802200000000, 0.0008205900000000 ] - [ -0.0000600100000000, -0.0000746000000000, 0.0006742700000000 ] - [ 0.0003473800000000, -0.0000218000000000, 0.0003096900000000 ] - [ 0.0002481000000000, -0.0000096000000000, 0.0001496500000000 ] - [ 0.0024963300000000, -0.0005745100000000, -0.0022041000000000 ] - [ 0.0001124200000000, -0.0005936500000000, 0.0000282300000000 ] - [ 0.0001186000000000, -0.0000317200000000, 0.0007941500000000 ] - [ 0.0007826200000000, -0.0000051100000000, 0.0014361100000000 ] - [ -0.0007013300000000, 0.0001439700000000, -0.0007226900000000 ] - [ -0.0006924000000000, 0.0012634200000000, -0.0017935600000000 ] - [ -0.0048589400000000, -0.0063577800000000, 0.0001493600000000 ] - [ 0.0102637200000000, -0.0052498700000000, -0.0051609300000000 ] - [ -0.0053402300000000, -0.0043300300000000, 0.0104921400000000 ] - [ 0.0004860100000000, 0.0003186800000000, 0.0015702100000000 ] - [ 0.0004094000000000, -0.0033098400000000, 0.0046080700000000 ] - [ 0.0000164200000000, -0.0006309000000000, 0.0005814000000000 ] - [ -0.0073743600000000, 0.0045311200000000, -0.0409521800000000 ] - [ -0.0035834900000000, -0.0008695200000000, -0.0032192100000000 ] - [ -0.0001330500000000, 0.0018465700000000, 0.0005937500000000 ] - [ -0.0001386800000000, 0.0008917100000000, 0.0000669100000000 ] - [ -0.0001942100000000, -0.0000481500000000, -0.0016959900000000 ] - [ 0.0010090100000000, -0.0002500800000000, -0.0028249500000000 ] - [ 0.0004710600000000, 0.0007227800000000, 0.0020981700000000 ] - [ -0.0001584800000000, 0.0015533800000000, 0.0031013600000000 ] - [ 0.0031916800000000, 0.0062011200000000, 0.0019253600000000 ] - [ -0.0016410900000000, 0.0020464500000000, 0.0001163300000000 ] - [ 0.0002734100000000, -0.0003893700000000, 0.0014121000000000 ] - [ 0.0003408400000000, -0.0004134600000000, 0.0015150000000000 ] - [ -0.0002570000000000, -0.0007276300000000, -0.0017239900000000 ] - [ -0.0004710300000000, -0.0005685700000000, -0.0017716600000000 ] - [ -0.0005783400000000, 0.0010588400000000, 0.0034146500000000 ] - [ -0.0006950700000000, -0.0000872900000000, 0.0016692800000000 ] - [ -0.0002410800000000, -0.0000695700000000, 0.0015557900000000 ] - [ -0.0003972400000000, -0.0002036300000000, 0.0021571100000000 ] - [ -0.0005402200000000, 0.0006233700000000, -0.0013189700000000 ] - [ -0.0004715800000000, 0.0002969400000000, -0.0007500800000000 ] - [ 0.0001192400000000, -0.0014000500000000, 0.0023921300000000 ] - [ 0.0007378600000000, -0.0009385100000000, 0.0015735200000000 ] - [ 0.0007039300000000, -0.0002111900000000, 0.0011203600000000 ] - [ -0.0004516600000000, -0.0002658500000000, 0.0013061900000000 ] - [ -0.0005679500000000, 0.0046019100000000, -0.0107799000000000 ] - [ -0.0001797100000000, 0.0026091300000000, -0.0277718500000000 ] - [ 0.0021734300000000, 0.0032138500000000, 0.0038665500000000 ] - [ -0.0109217900000000, 0.0038603300000000, 0.0048162700000000 ] - [ 0.0714109800000000, 0.0821117700000000, -0.1636131400000000 ] - [ 0.0018265600000000, 0.0025511800000000, -0.0040039100000000 ] - [ -0.0015216400000000, -0.0024453700000000, 0.0032769700000000 ] - [ 0.0019732300000000, -0.0021186400000000, 0.0030746200000000 ] - [ 0.0018450200000000, -0.0003736200000000, 0.0001277900000000 ] - [ -0.0007281300000000, -0.0009453300000000, 0.0000028000000000 ] - [ 0.0007060000000000, 0.0006551300000000, 0.0024373200000000 ] - [ 0.0001366800000000, 0.0004828900000000, 0.0009004800000000 ] - [ -0.0019969600000000, 0.0007169500000000, 0.0017995000000000 ] - [ 0.0013374000000000, 0.0001528200000000, 0.0021803000000000 ] - [ 0.0002925000000000, 0.0000854200000000, -0.0026371300000000 ] - [ -0.0002696600000000, 0.0001088200000000, -0.0016473000000000 ] - [ 0.0004144600000000, 0.0014575700000000, 0.0019607600000000 ] - [ -0.0004216600000000, 0.0009159200000000, 0.0009489000000000 ] - [ -0.0835398200000000, -0.1488812500000000, 0.3078900400000000 ] - [ 0.0005030200000000, -0.0017997400000000, 0.0043437400000000 ] - [ -0.0008148500000000, 0.0033504600000000, -0.0026696100000000 ] - [ 0.0008020900000000, 0.0009274400000000, -0.0004924000000000 ] - [ -0.0013440200000000, 0.0015173000000000, 0.0002807700000000 ] - [ 0.0005095400000000, 0.0003696400000000, 0.0007374200000000 ] - [ -0.0000270600000000, -0.0002147000000000, -0.0014975000000000 ] - [ 0.0002582700000000, 0.0001488400000000, -0.0023079200000000 ] - [ 0.0011430500000000, -0.0012076400000000, -0.0010073800000000 ] - [ -0.0005242800000000, -0.0001907100000000, -0.0000032500000000 ] - [ 0.0002459700000000, 0.0002266300000000, 0.0002258100000000 ] - [ -0.0002337000000000, 0.0003576400000000, 0.0006667900000000 ] - [ -0.0004656000000000, -0.0006334700000000, -0.0017490300000000 ] - [ 0.0001097600000000, -0.0007495800000000, -0.0017178600000000 ] - [ 0.0048993500000000, -0.0074481300000000, -0.0250206900000000 ] - [ -0.0008841000000000, -0.0009884500000000, 0.0000138900000000 ] - [ 0.0027614900000000, 0.0424630000000000, -0.0380924400000000 ] - [ 0.0012131000000000, 0.0004899000000000, -0.0000013800000000 ] - [ 0.0035783500000000, 0.0028795800000000, -0.0025585900000000 ] - [ -0.0016355600000000, 0.0013769800000000, -0.0011033500000000 ] - [ -0.0007620200000000, 0.0004995700000000, -0.0002049300000000 ] - [ 0.0007810800000000, 0.0015280900000000, -0.0007727100000000 ] - [ -0.0008587300000000, -0.0003322900000000, -0.0024816100000000 ] - [ -0.0000880100000000, -0.0003547600000000, -0.0011576500000000 ] - [ 0.0295031600000000, 0.0093339600000000, 0.0007056300000000 ] - [ -0.0118166500000000, 0.0002117000000000, 0.0023512900000000 ] - [ -0.0003921300000000, -0.0004236600000000, 0.0009714300000000 ] - [ -0.0002711200000000, 0.0002764600000000, 0.0008714500000000 ] - [ -0.0002365700000000, -0.0028588500000000, -0.0027514700000000 ] - [ 0.0004879900000000, -0.0012877400000000, -0.0013668500000000 ] - [ -0.0007151600000000, -0.0014436600000000, -0.0020251300000000 ] - [ 0.0041544800000000, -0.0035125600000000, -0.0030606400000000 ] - [ 0.0002236400000000, -0.0010533400000000, 0.0005210000000000 ] - [ -0.0014541900000000, -0.0015390400000000, -0.0004625000000000 ] - [ 0.0010831100000000, -0.0000628100000000, -0.0048153600000000 ] - [ 0.0001332400000000, 0.0000762200000000, -0.0020626500000000 ] - [ -0.0035208500000000, 0.0175511600000000, -0.0118635300000000 ] - [ 0.0004418200000000, 0.0004589300000000, 0.0002106500000000 ] - [ -0.0002078400000000, 0.0007558000000000, -0.0005280400000000 ] - [ -0.0001091600000000, 0.0007613900000000, -0.0005699700000000 ] - [ -0.0001158500000000, 0.0004352100000000, -0.0017158300000000 ] - [ -0.0001517400000000, 0.0004358300000000, -0.0013643200000000 ] - [ -0.0009974700000000, -0.0013732600000000, 0.0043281600000000 ] - [ 0.0012001300000000, 0.0016294400000000, 0.0061248800000000 ] - [ 0.0003732600000000, 0.0004119200000000, -0.0011330700000000 ] - [ -0.0001857900000000, 0.0003913400000000, -0.0016267400000000 ] - [ -0.0005873700000000, -0.0031436200000000, 0.0010285800000000 ] - [ 0.0004925500000000, -0.0012775800000000, 0.0009973100000000 ] - [ -0.0123643700000000, -0.0016077100000000, -0.0026064700000000 ] - [ 0.0157989900000000, 0.0014410700000000, -0.0025925600000000 ] - [ 0.0005035000000000, -0.0007547800000000, -0.0027500100000000 ] - [ 0.0005244600000000, -0.0005631700000000, -0.0019181700000000 ] - [ -0.0003689400000000, 0.0002862600000000, 0.0015254800000000 ] - [ -0.0001180000000000, 0.0001648300000000, 0.0007818500000000 ] - [ 0.0003241500000000, -0.0000494700000000, -0.0010568200000000 ] - [ -0.0007413700000000, -0.0004593500000000, -0.0015969000000000 ] - [ -0.0007305000000000, -0.0011213100000000, -0.0029143600000000 ] - [ -0.0003711600000000, -0.0005888000000000, -0.0019623000000000 ] - [ -0.0007195400000000, 0.0006887300000000, 0.0016509500000000 ] - [ 0.0000971000000000, 0.0007841900000000, 0.0015393300000000 ] - [ 0.0003055800000000, 0.0009501500000000, -0.0017607300000000 ] - [ -0.0006484300000000, 0.0008916100000000, -0.0017606100000000 ] - [ 0.0007308900000000, 0.0020134400000000, 0.0035615000000000 ] - [ -0.0009083800000000, 0.0005386500000000, 0.0049497500000000 ]- atom: 67 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000445900000000, 0.0000632800000000, -0.0005611000000000 ] - [ -0.0004489100000000, 0.0000352700000000, 0.0002153900000000 ] - [ -0.0019713900000000, 0.0011373400000000, 0.0014467800000000 ] - [ 0.0001912200000000, -0.0012913300000000, -0.0017819400000000 ] - [ 0.0003437000000000, 0.0000521000000000, -0.0002147300000000 ] - [ -0.0001448600000000, -0.0000009500000000, -0.0003494000000000 ] - [ -0.0002422200000000, -0.0007061700000000, 0.0009268200000000 ] - [ -0.0002985000000000, 0.0013584600000000, -0.0003897900000000 ] - [ 0.0024397500000000, 0.0010889400000000, 0.0002616600000000 ] - [ -0.0010178800000000, -0.0005856600000000, -0.0010023700000000 ] - [ 0.0001529900000000, -0.0000232800000000, 0.0001077600000000 ] - [ 0.0000595200000000, 0.0000487100000000, 0.0003660300000000 ] - [ -0.0017413200000000, 0.0000799800000000, -0.0003928300000000 ] - [ 0.0026925700000000, -0.0002229800000000, 0.0013931700000000 ] - [ -0.0007152500000000, 0.0001183900000000, 0.0002695100000000 ] - [ 0.0007972800000000, -0.0001307600000000, 0.0002212500000000 ] - [ -0.0040972600000000, 0.0032050400000000, -0.0051480000000000 ] - [ 0.0082317700000000, -0.0069808500000000, 0.0095330200000000 ] - [ 0.0313355900000000, -0.0119667800000000, 0.0007333000000000 ] - [ -0.0152454100000000, -0.0028021200000000, -0.0032861000000000 ] - [ 0.0005280400000000, -0.0001878300000000, 0.0003690600000000 ] - [ -0.0003504800000000, -0.0002001700000000, 0.0001961500000000 ] - [ 0.0005578100000000, 0.0003115300000000, 0.0000941300000000 ] - [ 0.0002768200000000, 0.0002286800000000, 0.0006358500000000 ] - [ 0.0012973600000000, -0.0014752300000000, -0.0006914200000000 ] - [ -0.0010510500000000, 0.0012545700000000, 0.0008605500000000 ] - [ -0.0012716300000000, -0.0006654100000000, -0.0007559400000000 ] - [ 0.0008916300000000, 0.0003271100000000, 0.0000901700000000 ] - [ -0.0012363800000000, 0.0004126100000000, 0.0006490300000000 ] - [ 0.0014840000000000, -0.0004616500000000, -0.0008081100000000 ] - [ 0.0000360000000000, -0.0000051400000000, 0.0006160300000000 ] - [ -0.0002575200000000, -0.0005799600000000, 0.0000664400000000 ] - [ -0.0033497800000000, -0.0013676700000000, 0.0060077800000000 ] - [ 0.0081561600000000, 0.0024151300000000, -0.0116936700000000 ] - [ -0.0013005500000000, -0.0001144500000000, -0.0011235700000000 ] - [ 0.0002824200000000, 0.0018007200000000, 0.0010029200000000 ] - [ 0.0015180000000000, 0.0031787600000000, 0.0005748600000000 ] - [ -0.0014710900000000, -0.0020778900000000, -0.0000567300000000 ] - [ -0.0013165900000000, 0.0001788400000000, 0.0001194100000000 ] - [ 0.0001538300000000, -0.0007743000000000, -0.0001996600000000 ] - [ 0.0002905900000000, 0.0005814900000000, -0.0001236200000000 ] - [ -0.0010529800000000, 0.0004152800000000, 0.0005758200000000 ] - [ 0.0347802500000000, 0.0079085400000000, -0.0099387900000000 ] - [ -0.0151744300000000, 0.0022030400000000, 0.0003545800000000 ] - [ -0.0003308600000000, -0.0001486700000000, 0.0005017000000000 ] - [ 0.0004482600000000, 0.0010443400000000, -0.0010496200000000 ] - [ -0.0005598200000000, 0.0004234000000000, -0.0006593500000000 ] - [ 0.0016492500000000, -0.0002799100000000, 0.0004177600000000 ] - [ -0.0007393200000000, 0.0001650200000000, 0.0007996500000000 ] - [ 0.0005215200000000, 0.0000077600000000, 0.0008408700000000 ] - [ 0.0002696400000000, 0.0011223700000000, -0.0023636600000000 ] - [ -0.0020592700000000, -0.0013045000000000, 0.0008355900000000 ] - [ -0.0180176600000000, -0.0007872700000000, -0.0004035700000000 ] - [ 0.2547897800000000, 0.0107543600000000, 0.0080230800000000 ] - [ -0.0001740800000000, 0.0000620200000000, 0.0008112500000000 ] - [ 0.0004039300000000, 0.0002255100000000, 0.0007055600000000 ] - [ 0.0014976500000000, 0.0001724800000000, 0.0001952200000000 ] - [ -0.0009052000000000, 0.0000290900000000, -0.0009087600000000 ] - [ -0.0016321900000000, 0.0001705500000000, 0.0006921100000000 ] - [ 0.0016095000000000, -0.0001662900000000, 0.0002998300000000 ] - [ 0.0037397400000000, -0.0011109400000000, -0.0040009800000000 ] - [ -0.0023527500000000, 0.0004029900000000, -0.0001358100000000 ] - [ 0.0000444800000000, 0.0010624300000000, 0.0018758400000000 ] - [ -0.0025472400000000, -0.0007284100000000, -0.0023867600000000 ] - [ -0.0005576200000000, -0.0002470100000000, 0.0003957900000000 ] - [ 0.0013200300000000, 0.0007115800000000, -0.0011956500000000 ] - [ -0.4331010300000000, -0.0016324600000000, 0.0106448700000000 ] - [ 0.0143192800000000, 0.0000598400000000, 0.0007514400000000 ] - [ 0.0000365900000000, 0.0000777700000000, 0.0004487700000000 ] - [ 0.0000960500000000, -0.0001662200000000, 0.0004491700000000 ] - [ 0.0008764700000000, 0.0000049300000000, -0.0006290100000000 ] - [ -0.0009432300000000, -0.0002711500000000, -0.0004803700000000 ] - [ 0.0007883100000000, -0.0005907400000000, 0.0007131400000000 ] - [ -0.0004528900000000, 0.0001868000000000, 0.0005334900000000 ] - [ 0.0018250300000000, 0.0002954500000000, -0.0001424600000000 ] - [ -0.0029587800000000, -0.0009037400000000, -0.0009715100000000 ] - [ 0.0003036500000000, -0.0004146500000000, -0.0020525200000000 ] - [ 0.0003298700000000, 0.0009042000000000, 0.0028711000000000 ] - [ -0.0005203400000000, -0.0000103600000000, 0.0003968300000000 ] - [ 0.0004000400000000, 0.0000727100000000, 0.0003563000000000 ] - [ -0.0056254000000000, -0.0008304200000000, 0.0017855900000000 ] - [ 0.0058439700000000, 0.0009840700000000, -0.0008624300000000 ] - [ 0.0229300000000000, -0.0094008800000000, 0.0075090400000000 ] - [ 0.0470353300000000, 0.0254571200000000, -0.0206918200000000 ] - [ -0.0000666400000000, 0.0003251800000000, -0.0000908600000000 ] - [ -0.0008381400000000, 0.0001244100000000, 0.0002110500000000 ] - [ -0.0006953900000000, -0.0003452500000000, -0.0006375800000000 ] - [ -0.0000376100000000, -0.0005313800000000, 0.0000903100000000 ] - [ 0.0001380100000000, -0.0009857800000000, 0.0005641100000000 ] - [ 0.0001600500000000, 0.0023954300000000, -0.0025012600000000 ] - [ -0.0008527000000000, 0.0015603300000000, 0.0017857000000000 ] - [ 0.0003087500000000, -0.0002366200000000, -0.0009240500000000 ] - [ -0.0005749100000000, -0.0012023800000000, -0.0009950600000000 ] - [ 0.0015916000000000, 0.0004923500000000, 0.0003278000000000 ] - [ 0.0006721400000000, 0.0000953400000000, -0.0002288600000000 ] - [ 0.0001491100000000, 0.0005752200000000, 0.0002717200000000 ] - [ 0.0008041500000000, -0.0005176600000000, 0.0001434300000000 ] - [ -0.0016707400000000, -0.0001504500000000, 0.0003561500000000 ] - [ 0.0000396900000000, -0.0143089300000000, -0.0053031000000000 ] - [ 0.0031157000000000, 0.0032629100000000, 0.0021726700000000 ] - [ -0.0004338600000000, -0.0003960100000000, -0.0006723800000000 ] - [ 0.0000923100000000, -0.0003134600000000, -0.0007360200000000 ] - [ 0.0010735600000000, 0.0018647900000000, -0.0005880900000000 ] - [ -0.0017413000000000, -0.0025894700000000, 0.0028582100000000 ] - [ -0.0042455100000000, 0.0050867200000000, -0.0030134200000000 ] - [ 0.0032678300000000, -0.0017728800000000, -0.0002730600000000 ] - [ 0.0002783300000000, -0.0002103200000000, 0.0010833700000000 ] - [ -0.0005112600000000, -0.0002149200000000, 0.0005018500000000 ] - [ 0.0020938200000000, 0.0000383500000000, 0.0000860900000000 ] - [ -0.0018721400000000, 0.0012334100000000, 0.0007542800000000 ] - [ -0.0004341900000000, -0.0005441600000000, -0.0008392600000000 ] - [ 0.0007424600000000, -0.0003670100000000, -0.0008314900000000 ] - [ 0.0004719000000000, 0.0001269800000000, 0.0005120400000000 ] - [ 0.0000408400000000, 0.0002361600000000, -0.0000625900000000 ] - [ -0.0059464800000000, 0.0014406400000000, -0.0052239800000000 ] - [ 0.0058353900000000, -0.0005483000000000, 0.0004635800000000 ] - [ -0.0008538600000000, 0.0004060100000000, 0.0007343400000000 ] - [ 0.0004931100000000, -0.0004783900000000, -0.0009226500000000 ] - [ 0.0010894900000000, -0.0000250700000000, 0.0001594600000000 ] - [ -0.0018702900000000, -0.0004691300000000, 0.0006311200000000 ] - [ -0.0005772800000000, -0.0012424900000000, -0.0017398300000000 ] - [ -0.0000662100000000, 0.0002248100000000, 0.0001050200000000 ] - [ 0.0002088500000000, 0.0001156500000000, 0.0004314200000000 ] - [ -0.0007141500000000, -0.0000783000000000, 0.0001408900000000 ] - [ 0.0237535200000000, 0.0059965900000000, -0.0115284300000000 ] - [ 0.0476647700000000, -0.0182793800000000, 0.0295411900000000 ] - [ 0.0013137200000000, -0.0005551600000000, 0.0019754000000000 ] - [ -0.0017835600000000, -0.0004246900000000, -0.0018786700000000 ]- atom: 67 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002505400000000, -0.0000007600000000, 0.0000269300000000 ] - [ 0.0002369700000000, 0.0000273100000000, -0.0007519300000000 ] - [ 0.0017792300000000, -0.0011755500000000, -0.0019916200000000 ] - [ -0.0004133300000000, 0.0012415300000000, 0.0012664000000000 ] - [ -0.0001369000000000, 0.0000105800000000, -0.0003181500000000 ] - [ 0.0003557100000000, 0.0000638000000000, -0.0001840300000000 ] - [ 0.0004733000000000, 0.0006403100000000, -0.0004062400000000 ] - [ 0.0005052800000000, -0.0014379700000000, 0.0009347900000000 ] - [ -0.0022624000000000, -0.0011494000000000, -0.0008102600000000 ] - [ 0.0012340500000000, 0.0005230400000000, 0.0004774300000000 ] - [ 0.0000570400000000, 0.0000860900000000, 0.0004262100000000 ] - [ 0.0001476400000000, 0.0000137700000000, 0.0001672500000000 ] - [ 0.0015453200000000, -0.0001394800000000, 0.0009367100000000 ] - [ -0.0029262900000000, 0.0001471900000000, -0.0008815200000000 ] - [ 0.0005063900000000, -0.0000560800000000, 0.0002618700000000 ] - [ -0.0010138100000000, 0.0001954400000000, 0.0003177000000000 ] - [ 0.0040058700000000, -0.0036812800000000, 0.0047465600000000 ] - [ -0.0084915800000000, 0.0065446200000000, -0.0099973400000000 ] - [ -0.0308237900000000, 0.0111368600000000, 0.0000285200000000 ] - [ 0.0152181600000000, 0.0033101500000000, 0.0037080200000000 ] - [ -0.0004052700000000, -0.0002950500000000, 0.0000204900000000 ] - [ 0.0004778600000000, -0.0002828600000000, 0.0001958100000000 ] - [ 0.0003135600000000, 0.0003929100000000, 0.0004514900000000 ] - [ 0.0005890400000000, 0.0004781400000000, -0.0001019700000000 ] - [ -0.0011722100000000, 0.0019825400000000, 0.0011086600000000 ] - [ 0.0011825200000000, -0.0007896100000000, -0.0004809800000000 ] - [ 0.0014121700000000, 0.0001800100000000, 0.0003660900000000 ] - [ -0.0007891100000000, -0.0008031900000000, -0.0004865700000000 ] - [ 0.0011240400000000, 0.0000693300000000, -0.0010446300000000 ] - [ -0.0016357900000000, 0.0009536700000000, 0.0004155600000000 ] - [ -0.0001583100000000, -0.0004812600000000, -0.0002331500000000 ] - [ 0.0001284400000000, 0.0001031700000000, 0.0003275300000000 ] - [ 0.0042543400000000, 0.0006575700000000, -0.0065297900000000 ] - [ -0.0074114900000000, -0.0031399900000000, 0.0112435200000000 ] - [ 0.0004429500000000, 0.0008160100000000, 0.0005800900000000 ] - [ -0.0011735900000000, -0.0011144300000000, -0.0015424800000000 ] - [ -0.0024075500000000, -0.0039263800000000, -0.0000418100000000 ] - [ 0.0006094000000000, 0.0013937100000000, 0.0006019600000000 ] - [ 0.0004608600000000, -0.0008867500000000, -0.0006632500000000 ] - [ -0.0010339500000000, 0.0000661800000000, -0.0003406400000000 ] - [ -0.0011625900000000, 0.0001212800000000, 0.0006663400000000 ] - [ 0.0001867300000000, 0.0002878400000000, -0.0000404400000000 ] - [ -0.0335261700000000, -0.0078148900000000, 0.0095971600000000 ] - [ 0.0161365200000000, -0.0029272800000000, 0.0001891800000000 ] - [ 0.0004623400000000, 0.0006303100000000, -0.0008947500000000 ] - [ -0.0003298900000000, -0.0005690100000000, 0.0006644800000000 ] - [ 0.0014399200000000, 0.0002815600000000, 0.0001216000000000 ] - [ -0.0008008300000000, 0.0009925100000000, -0.0009642800000000 ] - [ 0.0004624400000000, -0.0000246200000000, 0.0006014200000000 ] - [ -0.0008145200000000, 0.0001324400000000, 0.0005595200000000 ] - [ -0.0005057200000000, -0.0010059800000000, 0.0010011300000000 ] - [ 0.0017810200000000, 0.0014716900000000, -0.0022660000000000 ] - [ 0.0177998400000000, 0.0006532000000000, 0.0017924300000000 ] - [ -0.2753877700000000, -0.0119455700000000, -0.0074368200000000 ] - [ 0.0004649000000000, 0.0000776100000000, 0.0005876300000000 ] - [ -0.0001303200000000, -0.0000859200000000, 0.0006963500000000 ] - [ -0.0012251000000000, -0.0003159600000000, -0.0016093400000000 ] - [ 0.0011942700000000, -0.0001715300000000, -0.0004912700000000 ] - [ 0.0019449400000000, -0.0003158800000000, 0.0007108200000000 ] - [ -0.0013551800000000, 0.0000281900000000, 0.0011039900000000 ] - [ -0.0034326900000000, 0.0012581400000000, 0.0026204500000000 ] - [ 0.0026444300000000, -0.0002707500000000, -0.0012772000000000 ] - [ -0.0002747900000000, -0.0012536800000000, -0.0033256900000000 ] - [ 0.0022708100000000, 0.0006067200000000, 0.0010200800000000 ] - [ 0.0011030900000000, 0.0005403800000000, -0.0011248700000000 ] - [ -0.0007888300000000, -0.0004427400000000, 0.0005062400000000 ] - [ 0.4537017600000000, 0.0033747600000000, -0.0083610800000000 ] - [ -0.0144689600000000, -0.0000878300000000, 0.0001495500000000 ] - [ 0.0000591300000000, -0.0000475500000000, 0.0004532500000000 ] - [ 0.0000078500000000, 0.0001990400000000, 0.0004518600000000 ] - [ -0.0007832500000000, -0.0000347500000000, -0.0002713900000000 ] - [ 0.0010520300000000, 0.0002448600000000, -0.0004192100000000 ] - [ -0.0007060800000000, 0.0005634000000000, 0.0001816900000000 ] - [ 0.0005661800000000, -0.0002191400000000, 0.0003669700000000 ] - [ -0.0017360300000000, -0.0002609600000000, -0.0007554600000000 ] - [ 0.0030778400000000, 0.0009129900000000, 0.0000381900000000 ] - [ -0.0004428400000000, 0.0003879100000000, 0.0011515200000000 ] - [ -0.0004160100000000, -0.0009488400000000, -0.0038118500000000 ] - [ 0.0004235500000000, 0.0000414600000000, 0.0005049300000000 ] - [ -0.0005052200000000, -0.0000434700000000, 0.0005461600000000 ] - [ 0.0064471900000000, 0.0015364600000000, -0.0021141500000000 ] - [ -0.0050312900000000, -0.0004522100000000, 0.0006742800000000 ] - [ -0.0218323900000000, 0.0086696900000000, -0.0071672400000000 ] - [ -0.0470225000000000, -0.0265318500000000, 0.0213458700000000 ] - [ -0.0007819900000000, 0.0002375800000000, 0.0003054500000000 ] - [ -0.0000007900000000, 0.0004386100000000, 0.0000026200000000 ] - [ -0.0001504200000000, -0.0002151900000000, 0.0004289700000000 ] - [ -0.0008080300000000, -0.0000292600000000, -0.0003060700000000 ] - [ -0.0002693700000000, 0.0010162000000000, -0.0014693000000000 ] - [ -0.0002467500000000, -0.0023925100000000, 0.0016253200000000 ] - [ -0.0000020000000000, -0.0009946400000000, -0.0020082600000000 ] - [ -0.0011497400000000, 0.0008072700000000, 0.0007196000000000 ] - [ 0.0014246300000000, 0.0006603200000000, 0.0008031500000000 ] - [ -0.0007595700000000, -0.0010678700000000, -0.0005525600000000 ] - [ 0.0001645500000000, 0.0004691000000000, 0.0004459500000000 ] - [ 0.0006999200000000, -0.0000162900000000, -0.0000571900000000 ] - [ -0.0016636100000000, -0.0000375400000000, 0.0000696900000000 ] - [ 0.0008431100000000, -0.0004188900000000, -0.0001436700000000 ] - [ 0.0001836600000000, 0.0151704900000000, 0.0039799800000000 ] - [ -0.0028042300000000, -0.0025112600000000, -0.0035874600000000 ] - [ 0.0000982200000000, -0.0003914400000000, -0.0007062200000000 ] - [ -0.0004291700000000, -0.0004765400000000, -0.0006406100000000 ] - [ -0.0014337100000000, -0.0010695600000000, 0.0019661000000000 ] - [ 0.0014326000000000, 0.0034065400000000, -0.0015033600000000 ] - [ 0.0038646700000000, -0.0044237800000000, 0.0016925800000000 ] - [ -0.0036292600000000, 0.0025975500000000, -0.0011089600000000 ] - [ -0.0006197200000000, -0.0005787600000000, 0.0002926100000000 ] - [ 0.0001835500000000, -0.0005801500000000, 0.0008753600000000 ] - [ -0.0017840000000000, 0.0007467700000000, 0.0012957700000000 ] - [ 0.0022306100000000, -0.0004447900000000, 0.0006266600000000 ] - [ 0.0007673300000000, -0.0002434400000000, -0.0005341900000000 ] - [ -0.0004081500000000, -0.0004218800000000, -0.0005435800000000 ] - [ 0.0000637600000000, 0.0001510700000000, 0.0001903600000000 ] - [ 0.0005053100000000, 0.0000417400000000, 0.0007706900000000 ] - [ 0.0064631500000000, -0.0017521000000000, 0.0047290900000000 ] - [ -0.0053257700000000, 0.0002669600000000, -0.0012074500000000 ] - [ 0.0003024900000000, -0.0001232200000000, -0.0014450400000000 ] - [ -0.0010331800000000, 0.0007631300000000, 0.0002274100000000 ] - [ -0.0016490800000000, -0.0002566300000000, 0.0005458500000000 ] - [ 0.0013468800000000, 0.0001953100000000, 0.0000700600000000 ] - [ 0.0000348300000000, 0.0009728300000000, 0.0010506600000000 ] - [ -0.0004740700000000, -0.0005069700000000, -0.0008141500000000 ] - [ -0.0007570400000000, 0.0001655100000000, 0.0002749000000000 ] - [ 0.0001768200000000, 0.0003597300000000, 0.0005596700000000 ] - [ -0.0229209300000000, -0.0061581900000000, 0.0120483400000000 ] - [ -0.0479470700000000, 0.0183215600000000, -0.0294250800000000 ] - [ -0.0009883100000000, -0.0002316900000000, -0.0005919200000000 ] - [ 0.0021478000000000, -0.0003616000000000, 0.0032729700000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001669600000000, 0.0002500300000000, -0.0000323900000000 ] - [ -0.0003832200000000, 0.0001255800000000, 0.0000805800000000 ] - [ 0.0018345500000000, 0.0016020500000000, -0.0021804700000000 ] - [ -0.0005052500000000, 0.0002379700000000, -0.0005500900000000 ] - [ 0.0000767400000000, -0.0002626100000000, -0.0003039800000000 ] - [ 0.0000902700000000, -0.0000672700000000, -0.0002417600000000 ] - [ -0.0024411000000000, -0.0001045600000000, 0.0020629300000000 ] - [ 0.0005900800000000, -0.0004396300000000, 0.0001785300000000 ] - [ 0.0024048500000000, -0.0005646800000000, 0.0013954500000000 ] - [ -0.0001548200000000, -0.0002090800000000, -0.0004022900000000 ] - [ 0.0000964200000000, -0.0001736600000000, 0.0001735700000000 ] - [ 0.0001687600000000, -0.0000247100000000, 0.0002856800000000 ] - [ -0.0000203500000000, 0.0001639900000000, 0.0001250200000000 ] - [ -0.0020253500000000, -0.0004082600000000, -0.0022839000000000 ] - [ 0.0000082700000000, 0.0000873200000000, 0.0004618300000000 ] - [ 0.0001228700000000, 0.0002639600000000, 0.0007611100000000 ] - [ 0.0007260800000000, 0.0003315300000000, 0.0010796500000000 ] - [ -0.0024645900000000, -0.0006955100000000, 0.0049333000000000 ] - [ -0.0122816300000000, 0.0481476600000000, -0.0095546800000000 ] - [ -0.0033486400000000, -0.0005044900000000, -0.0031120300000000 ] - [ -0.0000324400000000, -0.0006233400000000, 0.0005822400000000 ] - [ 0.0000468800000000, -0.0005136400000000, 0.0005271500000000 ] - [ 0.0007654300000000, -0.0002788200000000, 0.0015549300000000 ] - [ 0.0004283900000000, -0.0000820500000000, 0.0008347200000000 ] - [ -0.0006796100000000, -0.0054182100000000, -0.0033020000000000 ] - [ 0.0001827100000000, -0.0006293900000000, -0.0001992800000000 ] - [ -0.0013784700000000, -0.0010287600000000, -0.0008493700000000 ] - [ 0.0012354600000000, -0.0018810500000000, -0.0009035500000000 ] - [ -0.0001247700000000, 0.0016380500000000, -0.0005544200000000 ] - [ 0.0000048300000000, 0.0020355100000000, -0.0006976200000000 ] - [ -0.0002412200000000, 0.0002210600000000, 0.0008534400000000 ] - [ -0.0001775900000000, 0.0000818600000000, 0.0007007600000000 ] - [ 0.0000934800000000, 0.0001673700000000, 0.0004323200000000 ] - [ 0.0013165500000000, 0.0002305900000000, 0.0032298000000000 ] - [ -0.0010763800000000, 0.0013706300000000, -0.0002711500000000 ] - [ 0.0004669300000000, 0.0026615800000000, -0.0009945500000000 ] - [ -0.0018914900000000, -0.0068984300000000, -0.0002585000000000 ] - [ -0.0003170000000000, -0.0012604700000000, 0.0001323000000000 ] - [ 0.0001511100000000, -0.0015517000000000, -0.0009282700000000 ] - [ -0.0007102600000000, -0.0016655900000000, -0.0006583200000000 ] - [ -0.0003528500000000, 0.0010855000000000, -0.0000590000000000 ] - [ -0.0004565800000000, 0.0008395500000000, 0.0004588100000000 ] - [ 0.0103783500000000, 0.0383205100000000, -0.0194564700000000 ] - [ 0.0034928100000000, -0.0013207400000000, -0.0016414400000000 ] - [ -0.0000305800000000, -0.0007804200000000, 0.0006400200000000 ] - [ 0.0000610800000000, -0.0009330300000000, 0.0008682900000000 ] - [ 0.0007382000000000, -0.0009569300000000, 0.0006444500000000 ] - [ -0.0004162800000000, -0.0010895200000000, 0.0005576400000000 ] - [ -0.0000212700000000, 0.0003645300000000, 0.0012177500000000 ] - [ -0.0002081000000000, 0.0003004100000000, 0.0012454300000000 ] - [ 0.0042227100000000, -0.0039763700000000, 0.0041130700000000 ] - [ -0.0008128700000000, -0.0009584800000000, 0.0003328200000000 ] - [ -0.0002637900000000, 0.0049892900000000, -0.0043670300000000 ] - [ 0.0116242800000000, 0.0602861400000000, -0.0086534100000000 ] - [ -0.0000128100000000, 0.0002107500000000, 0.0010576700000000 ] - [ 0.0003580100000000, 0.0001217200000000, 0.0010346900000000 ] - [ -0.0004454600000000, -0.0014401900000000, -0.0011778200000000 ] - [ 0.0001761400000000, -0.0007135500000000, -0.0011037400000000 ] - [ -0.0000597000000000, -0.0015118300000000, 0.0012016400000000 ] - [ 0.0006294600000000, -0.0024995400000000, 0.0020746100000000 ] - [ -0.0015268700000000, 0.0002205900000000, -0.0045025000000000 ] - [ 0.0002367500000000, 0.0007797300000000, -0.0011799700000000 ] - [ -0.0018842600000000, 0.0030983600000000, 0.0013592200000000 ] - [ 0.0004252300000000, 0.0010969000000000, 0.0006136500000000 ] - [ 0.0006309000000000, 0.0025437200000000, -0.0036990900000000 ] - [ 0.0005519900000000, 0.0008598600000000, -0.0012973900000000 ] - [ -0.0051577200000000, -0.1724320000000000, 0.0752560200000000 ] - [ 0.0000443300000000, -0.0019413100000000, 0.0028191700000000 ] - [ 0.0001137900000000, 0.0000284100000000, 0.0003613800000000 ] - [ -0.0001313200000000, -0.0000163800000000, 0.0002269400000000 ] - [ 0.0000337800000000, 0.0006644800000000, -0.0003104700000000 ] - [ 0.0003057400000000, 0.0009459700000000, -0.0003463500000000 ] - [ 0.0006342400000000, 0.0037076200000000, 0.0004839600000000 ] - [ -0.0001560600000000, 0.0009094000000000, 0.0002419200000000 ] - [ 0.0003326500000000, -0.0003233700000000, -0.0002218400000000 ] - [ -0.0008672300000000, 0.0012114100000000, 0.0029948400000000 ] - [ 0.0008708700000000, -0.0012005700000000, -0.0010982900000000 ] - [ -0.0004493800000000, -0.0011989400000000, -0.0016873100000000 ] - [ -0.0000258600000000, -0.0001867700000000, -0.0001023400000000 ] - [ -0.0001075000000000, -0.0000998400000000, 0.0001373900000000 ] - [ -0.0035211300000000, 0.0130613900000000, -0.0126082600000000 ] - [ 0.0012118100000000, 0.0011212500000000, -0.0006813700000000 ] - [ -0.0061032700000000, -0.0035390700000000, 0.0000861400000000 ] - [ 0.0277804400000000, -0.0028537000000000, -0.0075493300000000 ] - [ -0.0003347900000000, 0.0003981300000000, -0.0003477800000000 ] - [ -0.0003849500000000, 0.0004610200000000, -0.0004068900000000 ] - [ -0.0005493700000000, 0.0004948700000000, 0.0000112800000000 ] - [ -0.0007294700000000, 0.0002875500000000, -0.0002054100000000 ] - [ -0.0024361200000000, 0.0011782700000000, -0.0015662800000000 ] - [ 0.0009469200000000, 0.0011858100000000, -0.0013908200000000 ] - [ 0.0008445800000000, 0.0017183100000000, 0.0019669800000000 ] - [ -0.0009483100000000, 0.0003412000000000, 0.0003748400000000 ] - [ 0.0001545800000000, -0.0020553100000000, -0.0014043200000000 ] - [ 0.0000212000000000, -0.0012170200000000, -0.0007192900000000 ] - [ 0.0005371000000000, -0.0001522600000000, -0.0001475600000000 ] - [ 0.0005522100000000, -0.0001912000000000, -0.0000816300000000 ] - [ -0.0004016100000000, 0.0005463100000000, -0.0000811700000000 ] - [ -0.0016588100000000, 0.0020685600000000, 0.0001592000000000 ] - [ -0.0085130900000000, 0.0183437300000000, 0.0082135100000000 ] - [ 0.0005975400000000, 0.0006243700000000, 0.0001455100000000 ] - [ -0.0001651200000000, 0.0003508200000000, -0.0010651600000000 ] - [ -0.0001608400000000, 0.0000105500000000, -0.0009277800000000 ] - [ 0.0014501900000000, 0.0005851600000000, -0.0007526700000000 ] - [ -0.0014513300000000, 0.0013083000000000, -0.0009434100000000 ] - [ 0.0046965200000000, 0.0173831500000000, -0.0085276100000000 ] - [ -0.0004011700000000, 0.0009278100000000, -0.0001317900000000 ] - [ 0.0000835900000000, 0.0006029500000000, 0.0009804000000000 ] - [ -0.0002517400000000, 0.0007977100000000, 0.0009863100000000 ] - [ -0.0010328000000000, 0.0001397100000000, 0.0022045700000000 ] - [ 0.0014283200000000, 0.0004685500000000, 0.0024368400000000 ] - [ 0.0000953800000000, -0.0009807100000000, -0.0011438300000000 ] - [ 0.0003139700000000, -0.0007412600000000, -0.0011290400000000 ] - [ 0.0000552800000000, 0.0002406200000000, -0.0003808200000000 ] - [ 0.0003998100000000, 0.0002938100000000, -0.0002663300000000 ] - [ 0.0018138200000000, -0.0038721600000000, -0.0078266600000000 ] - [ -0.0005788000000000, -0.0006307700000000, -0.0013486000000000 ] - [ 0.0006370600000000, -0.0009834100000000, 0.0008409700000000 ] - [ -0.0003384900000000, -0.0005613000000000, -0.0001776000000000 ] - [ -0.0003914600000000, 0.0007965100000000, 0.0001406500000000 ] - [ 0.0006832300000000, 0.0021381200000000, 0.0000127400000000 ] - [ 0.0000327300000000, 0.0021783200000000, 0.0011438400000000 ] - [ -0.0000979100000000, 0.0005086800000000, 0.0000019100000000 ] - [ -0.0000620400000000, -0.0001983400000000, 0.0001535800000000 ] - [ -0.0003803200000000, -0.0003675600000000, 0.0005196700000000 ] - [ 0.0058976800000000, -0.0042236200000000, 0.0001611900000000 ] - [ -0.0226727500000000, -0.0080919600000000, -0.0089489700000000 ] - [ 0.0001753800000000, -0.0012593600000000, -0.0000375500000000 ] - [ 0.0002920200000000, -0.0019784600000000, -0.0008858200000000 ]- atom: 67 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000424400000000, -0.0001883700000000, -0.0005026000000000 ] - [ 0.0001727300000000, -0.0000632700000000, -0.0006125400000000 ] - [ -0.0020455400000000, -0.0016816200000000, 0.0016542000000000 ] - [ 0.0003013700000000, -0.0003070100000000, 0.0000087700000000 ] - [ 0.0001341000000000, 0.0003256200000000, -0.0002305100000000 ] - [ 0.0001175700000000, 0.0001297200000000, -0.0002929200000000 ] - [ 0.0026318800000000, 0.0000478100000000, -0.0015153200000000 ] - [ -0.0003798300000000, 0.0003847500000000, 0.0003511300000000 ] - [ -0.0021800200000000, 0.0005043600000000, -0.0019189700000000 ] - [ 0.0003589700000000, 0.0001452600000000, -0.0001368200000000 ] - [ 0.0001129000000000, 0.0002361400000000, 0.0003586300000000 ] - [ 0.0000414800000000, 0.0000872400000000, 0.0002476200000000 ] - [ -0.0001970000000000, -0.0002286000000000, 0.0004043300000000 ] - [ 0.0018305300000000, 0.0003440600000000, 0.0028338800000000 ] - [ -0.0002193800000000, -0.0000248800000000, 0.0000716600000000 ] - [ -0.0003278700000000, -0.0002038200000000, -0.0002288800000000 ] - [ -0.0008695100000000, -0.0008186000000000, -0.0014656100000000 ] - [ 0.0023895900000000, 0.0001635400000000, -0.0052813800000000 ] - [ 0.0141855600000000, -0.0503716500000000, 0.0108623000000000 ] - [ 0.0031514200000000, 0.0009673000000000, 0.0034922900000000 ] - [ 0.0001612800000000, 0.0001449500000000, -0.0001909100000000 ] - [ 0.0000779600000000, 0.0000329300000000, -0.0001364200000000 ] - [ 0.0001016300000000, 0.0009829300000000, -0.0010215200000000 ] - [ 0.0004405200000000, 0.0007853600000000, -0.0002939800000000 ] - [ 0.0008078200000000, 0.0058824400000000, 0.0036757400000000 ] - [ -0.0000602700000000, 0.0011218800000000, 0.0005986700000000 ] - [ 0.0014938700000000, 0.0005474000000000, 0.0004539200000000 ] - [ -0.0010998600000000, 0.0013992500000000, 0.0005076800000000 ] - [ -0.0000038400000000, -0.0011653200000000, 0.0001654000000000 ] - [ -0.0001285000000000, -0.0015673900000000, 0.0003053100000000 ] - [ 0.0001172400000000, -0.0007073600000000, -0.0004661400000000 ] - [ 0.0000516500000000, -0.0005682500000000, -0.0003120800000000 ] - [ 0.0007650700000000, -0.0008639800000000, -0.0009707700000000 ] - [ -0.0004275300000000, -0.0009081500000000, -0.0038299400000000 ] - [ 0.0002036000000000, -0.0006649800000000, -0.0002706600000000 ] - [ -0.0013315900000000, -0.0019463000000000, 0.0004582900000000 ] - [ 0.0010354200000000, 0.0062121400000000, 0.0008008300000000 ] - [ -0.0005565700000000, 0.0005433500000000, 0.0004071100000000 ] - [ -0.0010304300000000, 0.0008487900000000, 0.0003950800000000 ] - [ -0.0001514300000000, 0.0009587300000000, 0.0001227300000000 ] - [ -0.0005129800000000, -0.0003792800000000, 0.0005948800000000 ] - [ -0.0004137400000000, -0.0001338800000000, 0.0000808700000000 ] - [ -0.0084726300000000, -0.0382458800000000, 0.0186237600000000 ] - [ -0.0027083900000000, 0.0006285200000000, 0.0021757300000000 ] - [ 0.0001536900000000, 0.0012641100000000, -0.0010292300000000 ] - [ 0.0000680500000000, 0.0014225200000000, -0.0012638000000000 ] - [ 0.0001236400000000, 0.0016619900000000, -0.0011885500000000 ] - [ 0.0012967200000000, 0.0017917500000000, -0.0010968900000000 ] - [ -0.0002650600000000, -0.0002268500000000, 0.0001821600000000 ] - [ -0.0000714500000000, -0.0001628400000000, 0.0001549800000000 ] - [ -0.0045260900000000, 0.0041281000000000, -0.0055233100000000 ] - [ 0.0005266300000000, 0.0010868100000000, -0.0017216100000000 ] - [ -0.0000654600000000, -0.0051326800000000, 0.0057720600000000 ] - [ -0.0100196100000000, -0.0602496600000000, 0.0101809300000000 ] - [ 0.0002956300000000, -0.0000692300000000, 0.0003423600000000 ] - [ -0.0000730900000000, 0.0000191100000000, 0.0003635300000000 ] - [ 0.0007368400000000, 0.0013012600000000, -0.0002114000000000 ] - [ 0.0001027200000000, 0.0005745500000000, -0.0002984800000000 ] - [ 0.0003226700000000, 0.0013744700000000, 0.0001985500000000 ] - [ -0.0003285200000000, 0.0023578700000000, -0.0006751200000000 ] - [ 0.0018196600000000, -0.0000781000000000, 0.0030712900000000 ] - [ 0.0000397500000000, -0.0006358400000000, -0.0002198800000000 ] - [ 0.0016235700000000, -0.0032708300000000, -0.0027804900000000 ] - [ -0.0007187400000000, -0.0012462900000000, -0.0020282700000000 ] - [ -0.0000925500000000, -0.0022783100000000, 0.0030158600000000 ] - [ -0.0000049000000000, -0.0005763000000000, 0.0005882700000000 ] - [ -0.0002147800000000, 0.1744394400000000, -0.0740960000000000 ] - [ -0.0001030400000000, 0.0019120000000000, -0.0019211200000000 ] - [ -0.0000121000000000, 0.0000006400000000, 0.0005408100000000 ] - [ 0.0002333700000000, 0.0000454400000000, 0.0006747800000000 ] - [ 0.0000725700000000, -0.0006968200000000, -0.0005921600000000 ] - [ -0.0002111800000000, -0.0009799300000000, -0.0005575100000000 ] - [ -0.0005206000000000, -0.0037384300000000, 0.0004222000000000 ] - [ 0.0002491900000000, -0.0009402400000000, 0.0006581800000000 ] - [ -0.0002241000000000, 0.0003515500000000, -0.0006786000000000 ] - [ 0.0009494600000000, -0.0011798800000000, -0.0038684800000000 ] - [ -0.0009818100000000, 0.0011743700000000, 0.0001984300000000 ] - [ 0.0003533800000000, 0.0011759300000000, 0.0008035800000000 ] - [ -0.0000779700000000, 0.0002199400000000, 0.0010061100000000 ] - [ 0.0000084800000000, 0.0001321800000000, 0.0007641600000000 ] - [ 0.0044047600000000, -0.0126668400000000, 0.0125862700000000 ] - [ -0.0003523100000000, -0.0005489700000000, 0.0004559600000000 ] - [ 0.0069474000000000, 0.0030142100000000, 0.0001280100000000 ] - [ -0.0270056700000000, 0.0025032600000000, 0.0078601300000000 ] - [ -0.0005079900000000, 0.0001622600000000, 0.0005605100000000 ] - [ -0.0004609800000000, 0.0000978200000000, 0.0006221500000000 ] - [ -0.0002942200000000, -0.0010616100000000, -0.0002302200000000 ] - [ -0.0001127700000000, -0.0008525700000000, -0.0000070200000000 ] - [ 0.0023514500000000, -0.0011492100000000, 0.0006693800000000 ] - [ -0.0010554800000000, -0.0011416100000000, 0.0004791000000000 ] - [ -0.0016819600000000, -0.0011461000000000, -0.0021626500000000 ] - [ 0.0001036800000000, 0.0002163200000000, -0.0005919300000000 ] - [ 0.0006897600000000, 0.0015040100000000, 0.0011985500000000 ] - [ 0.0008284200000000, 0.0006622600000000, 0.0005112400000000 ] - [ 0.0003068500000000, 0.0007175800000000, 0.0003624200000000 ] - [ 0.0002903300000000, 0.0007578100000000, 0.0002970400000000 ] - [ -0.0004322600000000, -0.0011136600000000, 0.0002951400000000 ] - [ 0.0008044000000000, -0.0026278100000000, 0.0000570500000000 ] - [ 0.0090243900000000, -0.0178372400000000, -0.0097272900000000 ] - [ -0.0002494500000000, 0.0001831500000000, -0.0015051500000000 ] - [ -0.0001710000000000, -0.0011416900000000, -0.0003089300000000 ] - [ -0.0001732600000000, -0.0007992300000000, -0.0004481000000000 ] - [ -0.0017679000000000, 0.0001940500000000, 0.0021216300000000 ] - [ 0.0011050800000000, -0.0005439500000000, 0.0023282700000000 ] - [ -0.0049314900000000, -0.0163231700000000, 0.0070029900000000 ] - [ 0.0000845100000000, -0.0001605800000000, -0.0012439600000000 ] - [ -0.0004139400000000, -0.0013912800000000, 0.0004000000000000 ] - [ -0.0000867300000000, -0.0015856900000000, 0.0003915200000000 ] - [ 0.0013840200000000, 0.0006533100000000, -0.0008366100000000 ] - [ -0.0011061600000000, 0.0003254000000000, -0.0010694900000000 ] - [ 0.0002363100000000, 0.0001922200000000, -0.0002313500000000 ] - [ 0.0000223400000000, -0.0000469800000000, -0.0002476900000000 ] - [ 0.0004896100000000, 0.0000398900000000, 0.0010886400000000 ] - [ 0.0001402900000000, -0.0000133200000000, 0.0009708700000000 ] - [ -0.0012979400000000, 0.0035569900000000, 0.0072124900000000 ] - [ 0.0011374100000000, 0.0003514100000000, 0.0006556800000000 ] - [ -0.0011780100000000, 0.0012583200000000, -0.0015378200000000 ] - [ -0.0002019700000000, 0.0008372100000000, -0.0005278200000000 ] - [ -0.0001384600000000, -0.0010755100000000, 0.0005609900000000 ] - [ -0.0012385700000000, -0.0024210000000000, 0.0006906500000000 ] - [ -0.0005756500000000, -0.0024668100000000, -0.0018642800000000 ] - [ -0.0004450100000000, -0.0007874300000000, -0.0007054900000000 ] - [ -0.0004782500000000, 0.0004766400000000, 0.0005513800000000 ] - [ -0.0001640500000000, 0.0006450800000000, 0.0001870500000000 ] - [ -0.0053389900000000, 0.0039290800000000, 0.0005438000000000 ] - [ 0.0233207000000000, 0.0076022600000000, 0.0096309900000000 ] - [ 0.0001644300000000, 0.0004707800000000, 0.0014147800000000 ] - [ 0.0000345400000000, 0.0011932800000000, 0.0022509200000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000505300000000, 0.0000406600000000, -0.0007068100000000 ] - [ 0.0006085800000000, 0.0000340300000000, -0.0009893200000000 ] - [ 0.0005452000000000, -0.0003925100000000, -0.0003796800000000 ] - [ -0.0007023900000000, -0.0003249100000000, 0.0005703900000000 ] - [ 0.0000259200000000, 0.0000294200000000, -0.0006321000000000 ] - [ -0.0000313400000000, 0.0000675100000000, -0.0004948000000000 ] - [ 0.0007024600000000, 0.0003189800000000, 0.0000770900000000 ] - [ -0.0001607600000000, 0.0003394800000000, 0.0004328700000000 ] - [ -0.0001182700000000, 0.0009230600000000, -0.0004455800000000 ] - [ 0.0003072500000000, 0.0000206900000000, -0.0002410000000000 ] - [ 0.0001135900000000, -0.0000082300000000, -0.0000290800000000 ] - [ 0.0003091500000000, 0.0000261400000000, -0.0000407500000000 ] - [ 0.0003229900000000, -0.0001531300000000, 0.0007537400000000 ] - [ -0.0002350200000000, -0.0012423900000000, 0.0001081500000000 ] - [ -0.0002585300000000, 0.0000136900000000, -0.0000915900000000 ] - [ -0.0005995800000000, 0.0000604600000000, -0.0007241400000000 ] - [ -0.0008218400000000, -0.0003984700000000, -0.0009012300000000 ] - [ 0.0029682800000000, 0.0028325900000000, -0.0037890800000000 ] - [ 0.0006592300000000, -0.0080152100000000, 0.0223737700000000 ] - [ 0.0037094000000000, 0.0000260400000000, 0.0035190700000000 ] - [ 0.0000678800000000, 0.0000272300000000, -0.0010845100000000 ] - [ 0.0000603200000000, -0.0001666300000000, -0.0007057400000000 ] - [ 0.0001033700000000, 0.0004490700000000, -0.0013566000000000 ] - [ 0.0004718600000000, 0.0003935000000000, -0.0006622300000000 ] - [ 0.0002313100000000, 0.0004546600000000, 0.0035924000000000 ] - [ 0.0002259200000000, 0.0007520400000000, 0.0017412600000000 ] - [ -0.0008337900000000, -0.0006795700000000, 0.0003044600000000 ] - [ 0.0011795300000000, -0.0018652000000000, 0.0009508700000000 ] - [ 0.0005440000000000, -0.0012575800000000, -0.0010918700000000 ] - [ -0.0013361900000000, -0.0011624600000000, -0.0014618100000000 ] - [ 0.0005139900000000, -0.0009096000000000, -0.0022498400000000 ] - [ -0.0000233900000000, -0.0003967600000000, -0.0012147900000000 ] - [ 0.0015099400000000, 0.0001640500000000, -0.0004138700000000 ] - [ -0.0035717400000000, 0.0017953100000000, -0.0031974700000000 ] - [ -0.0014296600000000, 0.0000328900000000, -0.0010267900000000 ] - [ 0.0007474600000000, -0.0002359500000000, -0.0026777700000000 ] - [ -0.0012387900000000, -0.0015424900000000, 0.0011903800000000 ] - [ -0.0003468800000000, 0.0000701400000000, 0.0009664800000000 ] - [ -0.0000516500000000, -0.0006408200000000, -0.0000909800000000 ] - [ -0.0006923300000000, -0.0010358700000000, 0.0002134000000000 ] - [ -0.0004122800000000, 0.0002985800000000, -0.0016285300000000 ] - [ -0.0003003300000000, 0.0001181600000000, -0.0007083800000000 ] - [ -0.0136153800000000, -0.0209248300000000, 0.0430506000000000 ] - [ -0.0037023200000000, -0.0005490500000000, 0.0017487800000000 ] - [ 0.0003299500000000, 0.0007106000000000, -0.0011645800000000 ] - [ -0.0000614500000000, 0.0009251600000000, -0.0014548400000000 ] - [ 0.0001990700000000, 0.0009577700000000, -0.0012715900000000 ] - [ 0.0011169700000000, 0.0009758400000000, -0.0013265800000000 ] - [ -0.0000751500000000, -0.0007412300000000, -0.0006768600000000 ] - [ -0.0001490400000000, -0.0007171800000000, -0.0008646800000000 ] - [ -0.0042050500000000, 0.0029532800000000, -0.0047371200000000 ] - [ 0.0007790500000000, 0.0008898900000000, -0.0014457600000000 ] - [ -0.0002884600000000, -0.0049036900000000, 0.0074531200000000 ] - [ 0.0089554900000000, -0.0097486200000000, 0.0565609100000000 ] - [ 0.0003150400000000, -0.0003430900000000, -0.0006081200000000 ] - [ 0.0002413800000000, -0.0007409000000000, -0.0011173700000000 ] - [ 0.0001787600000000, -0.0000210700000000, -0.0011774300000000 ] - [ 0.0002323300000000, 0.0000466500000000, -0.0008901200000000 ] - [ 0.0004060100000000, -0.0002351500000000, 0.0017278700000000 ] - [ 0.0000803900000000, -0.0001295300000000, 0.0021084300000000 ] - [ -0.0028903200000000, -0.0028789900000000, -0.0025584900000000 ] - [ 0.0003201400000000, -0.0004677000000000, -0.0001523700000000 ] - [ 0.0054062200000000, -0.0069459000000000, -0.0073493300000000 ] - [ -0.0012574900000000, -0.0008253900000000, -0.0017960000000000 ] - [ 0.0001390200000000, -0.0015164200000000, 0.0027655300000000 ] - [ 0.0000090800000000, -0.0003323400000000, 0.0005877800000000 ] - [ 0.0080820700000000, 0.0738264100000000, -0.1372154100000000 ] - [ 0.0002683400000000, 0.0023519500000000, -0.0020244800000000 ] - [ 0.0000550700000000, 0.0001064600000000, 0.0015828400000000 ] - [ 0.0000513100000000, 0.0002392800000000, 0.0012330900000000 ] - [ -0.0001272900000000, -0.0001552700000000, -0.0002808500000000 ] - [ 0.0000191400000000, -0.0001205300000000, -0.0002179600000000 ] - [ -0.0002139300000000, 0.0000168600000000, -0.0007037800000000 ] - [ -0.0000331600000000, -0.0002220400000000, -0.0002144600000000 ] - [ 0.0003611100000000, 0.0002437700000000, -0.0006181800000000 ] - [ -0.0004674300000000, 0.0034672000000000, 0.0023575900000000 ] - [ -0.0033745200000000, 0.0012249000000000, 0.0006745100000000 ] - [ 0.0015476300000000, 0.0006344300000000, 0.0006838400000000 ] - [ -0.0001064500000000, 0.0005681300000000, 0.0016382900000000 ] - [ -0.0001446600000000, 0.0003284600000000, 0.0011788800000000 ] - [ 0.0044396900000000, -0.0143954900000000, 0.0078000400000000 ] - [ -0.0003926100000000, -0.0003586400000000, 0.0001225500000000 ] - [ 0.0085233900000000, -0.0009962300000000, -0.0033024700000000 ] - [ -0.0279731700000000, -0.0096967700000000, -0.0058360000000000 ] - [ -0.0004697000000000, 0.0004462200000000, 0.0010326700000000 ] - [ -0.0002330800000000, 0.0004643300000000, 0.0015345800000000 ] - [ -0.0004289100000000, -0.0003677700000000, 0.0006460400000000 ] - [ -0.0002227600000000, -0.0004302300000000, 0.0004774100000000 ] - [ 0.0020169500000000, -0.0009184000000000, 0.0003152100000000 ] - [ -0.0010690100000000, -0.0010953200000000, 0.0003088400000000 ] - [ 0.0006317000000000, 0.0019559200000000, -0.0011937500000000 ] - [ -0.0007961400000000, 0.0006575700000000, -0.0010814300000000 ] - [ 0.0009715700000000, 0.0029725600000000, 0.0034727400000000 ] - [ 0.0006151600000000, 0.0005236700000000, 0.0010540500000000 ] - [ 0.0000859600000000, 0.0011169500000000, 0.0013895400000000 ] - [ 0.0005502700000000, 0.0010423000000000, 0.0014401300000000 ] - [ -0.0003118700000000, -0.0001269400000000, -0.0008783000000000 ] - [ -0.0004064900000000, -0.0000189300000000, -0.0014272200000000 ] - [ -0.0028907600000000, 0.0093341500000000, -0.0023857900000000 ] - [ -0.0004240300000000, -0.0001124700000000, -0.0027033500000000 ] - [ -0.0001019700000000, -0.0006916300000000, 0.0002959400000000 ] - [ -0.0001979700000000, -0.0005684100000000, 0.0000156200000000 ] - [ -0.0007497400000000, -0.0004146000000000, 0.0011660800000000 ] - [ 0.0005858600000000, -0.0012310300000000, 0.0013226500000000 ] - [ -0.0016989500000000, -0.0051614200000000, -0.0026348700000000 ] - [ 0.0006210600000000, -0.0007651100000000, -0.0015397500000000 ] - [ 0.0001001200000000, -0.0004898800000000, 0.0010473000000000 ] - [ -0.0005369600000000, -0.0001393000000000, 0.0011037000000000 ] - [ -0.0004133600000000, 0.0009865400000000, 0.0004477900000000 ] - [ 0.0007831000000000, 0.0017039700000000, 0.0005386600000000 ] - [ 0.0002907900000000, -0.0004927600000000, 0.0009481100000000 ] - [ -0.0001943200000000, -0.0003975700000000, 0.0004970700000000 ] - [ 0.0005773600000000, 0.0004690000000000, 0.0016183700000000 ] - [ 0.0003058400000000, 0.0004493400000000, 0.0016486100000000 ] - [ -0.0036823900000000, -0.0042975700000000, 0.0250778400000000 ] - [ 0.0008336000000000, 0.0000805600000000, 0.0000904100000000 ] - [ 0.0006614200000000, 0.0004045900000000, 0.0011100900000000 ] - [ -0.0009842200000000, 0.0005253000000000, 0.0001028800000000 ] - [ -0.0004481700000000, -0.0000265400000000, -0.0003241800000000 ] - [ 0.0001780900000000, 0.0001829500000000, -0.0007635700000000 ] - [ -0.0002887500000000, 0.0001717700000000, -0.0001787500000000 ] - [ -0.0000807400000000, -0.0001884500000000, -0.0006371400000000 ] - [ -0.0003479300000000, 0.0005482700000000, 0.0013979800000000 ] - [ -0.0005632300000000, 0.0006986300000000, 0.0022113600000000 ] - [ -0.0070621400000000, -0.0004544700000000, -0.0024162900000000 ] - [ 0.0293317500000000, -0.0072305800000000, -0.0006840900000000 ] - [ 0.0004403200000000, -0.0001611400000000, 0.0014444400000000 ] - [ -0.0006683800000000, -0.0003156500000000, 0.0030645600000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001611600000000, 0.0000228600000000, 0.0001731300000000 ] - [ -0.0008158800000000, 0.0000289900000000, 0.0004562800000000 ] - [ -0.0007549800000000, 0.0003437600000000, -0.0001580800000000 ] - [ 0.0004954700000000, 0.0002575500000000, -0.0011125900000000 ] - [ 0.0001849000000000, 0.0000325300000000, 0.0000986200000000 ] - [ 0.0002399100000000, -0.0000051400000000, -0.0000386300000000 ] - [ -0.0004923100000000, -0.0003851500000000, 0.0004548500000000 ] - [ 0.0003693500000000, -0.0003966500000000, 0.0000971600000000 ] - [ 0.0003286200000000, -0.0009908900000000, -0.0000882500000000 ] - [ -0.0001018600000000, -0.0000844900000000, -0.0002965100000000 ] - [ 0.0000950900000000, 0.0000701200000000, 0.0005624200000000 ] - [ -0.0000988900000000, 0.0000364700000000, 0.0005744800000000 ] - [ -0.0005378500000000, 0.0000901700000000, -0.0002241500000000 ] - [ 0.0000227000000000, 0.0011854500000000, 0.0004187100000000 ] - [ 0.0000480000000000, 0.0000494800000000, 0.0006261700000000 ] - [ 0.0003933100000000, 0.0000028800000000, 0.0012548600000000 ] - [ 0.0006838800000000, -0.0000825600000000, 0.0005214000000000 ] - [ -0.0030394200000000, -0.0033248500000000, 0.0034560700000000 ] - [ -0.0006877800000000, 0.0084790400000000, -0.0222129300000000 ] - [ -0.0039096800000000, 0.0004286800000000, -0.0031499500000000 ] - [ 0.0000584400000000, -0.0005135200000000, 0.0014750500000000 ] - [ 0.0000644900000000, -0.0003170700000000, 0.0010953600000000 ] - [ 0.0007635300000000, 0.0002552000000000, 0.0018962500000000 ] - [ 0.0003976200000000, 0.0003096600000000, 0.0012057500000000 ] - [ -0.0001010000000000, 0.0000198200000000, -0.0031906700000000 ] - [ -0.0001024600000000, -0.0002681700000000, -0.0013443600000000 ] - [ 0.0009499700000000, 0.0001944700000000, -0.0006947900000000 ] - [ -0.0010431500000000, 0.0013750400000000, -0.0013339100000000 ] - [ -0.0006800700000000, 0.0017491900000000, 0.0006990800000000 ] - [ 0.0012269200000000, 0.0016486700000000, 0.0010635800000000 ] - [ -0.0006447400000000, 0.0004340600000000, 0.0026488500000000 ] - [ -0.0001020800000000, -0.0000859800000000, 0.0016049500000000 ] - [ -0.0006598600000000, -0.0008718900000000, -0.0001329100000000 ] - [ 0.0044894700000000, -0.0024884400000000, 0.0025924700000000 ] - [ 0.0005512300000000, 0.0006737700000000, 0.0004876200000000 ] - [ -0.0016021900000000, 0.0009469400000000, 0.0021334300000000 ] - [ 0.0003701100000000, 0.0008270600000000, -0.0006493400000000 ] - [ -0.0005239300000000, -0.0007840600000000, -0.0004290800000000 ] - [ -0.0008170100000000, -0.0000651700000000, -0.0004520700000000 ] - [ -0.0001752100000000, 0.0003300300000000, -0.0007573600000000 ] - [ -0.0004541400000000, 0.0004069700000000, 0.0021647300000000 ] - [ -0.0005699800000000, 0.0005870400000000, 0.0012501800000000 ] - [ 0.0157190700000000, 0.0217393600000000, -0.0435597800000000 ] - [ 0.0045060600000000, -0.0001349700000000, -0.0012143200000000 ] - [ -0.0002056200000000, -0.0002320500000000, 0.0007712200000000 ] - [ 0.0001907600000000, -0.0004442600000000, 0.0010567600000000 ] - [ 0.0006643500000000, -0.0002553100000000, 0.0007331100000000 ] - [ -0.0002405700000000, -0.0002764700000000, 0.0007923600000000 ] - [ -0.0002120200000000, 0.0008839100000000, 0.0020812000000000 ] - [ -0.0001292300000000, 0.0008597200000000, 0.0022687300000000 ] - [ 0.0039088800000000, -0.0028220800000000, 0.0033313300000000 ] - [ -0.0010671000000000, -0.0007612900000000, 0.0000590100000000 ] - [ -0.0000337000000000, 0.0047760800000000, -0.0060641000000000 ] - [ -0.0076095200000000, 0.0097748900000000, -0.0550061100000000 ] - [ -0.0000386300000000, 0.0004815100000000, 0.0020092500000000 ] - [ 0.0000476600000000, 0.0008799800000000, 0.0025176600000000 ] - [ 0.0001059000000000, -0.0001237000000000, -0.0002313000000000 ] - [ 0.0000484800000000, -0.0001897100000000, -0.0005173600000000 ] - [ -0.0001260000000000, 0.0000910900000000, -0.0003224700000000 ] - [ 0.0002082800000000, -0.0000164800000000, -0.0007018600000000 ] - [ 0.0031667600000000, 0.0029890800000000, 0.0011334400000000 ] - [ -0.0000423600000000, 0.0006103000000000, -0.0012442300000000 ] - [ -0.0057397100000000, 0.0068730400000000, 0.0059728900000000 ] - [ 0.0009699600000000, 0.0006786400000000, 0.0003818000000000 ] - [ 0.0004010100000000, 0.0017937200000000, -0.0034600900000000 ] - [ 0.0005378000000000, 0.0006167200000000, -0.0013004200000000 ] - [ -0.0109693400000000, -0.0755049000000000, 0.1397266600000000 ] - [ -0.0003334300000000, -0.0023880800000000, 0.0029315100000000 ] - [ 0.0000503800000000, -0.0000727000000000, -0.0006816500000000 ] - [ 0.0000482600000000, -0.0002083700000000, -0.0003312400000000 ] - [ 0.0002308900000000, 0.0001263000000000, -0.0006183100000000 ] - [ 0.0000807800000000, 0.0000905700000000, -0.0006800100000000 ] - [ 0.0003169100000000, -0.0000447300000000, 0.0016013800000000 ] - [ 0.0001327800000000, 0.0001942300000000, 0.0011141500000000 ] - [ -0.0002526000000000, -0.0002131300000000, -0.0002850700000000 ] - [ 0.0005421300000000, -0.0033964300000000, -0.0032289600000000 ] - [ 0.0033078700000000, -0.0012660900000000, -0.0015762700000000 ] - [ -0.0016568900000000, -0.0006621300000000, -0.0015669200000000 ] - [ 0.0000017900000000, -0.0005402800000000, -0.0007380000000000 ] - [ 0.0000454300000000, -0.0002983100000000, -0.0002782400000000 ] - [ -0.0035853700000000, 0.0147631600000000, -0.0079540600000000 ] - [ 0.0012511400000000, 0.0009319400000000, -0.0003471300000000 ] - [ -0.0076649300000000, 0.0004214500000000, 0.0035034800000000 ] - [ 0.0287820200000000, 0.0090990800000000, 0.0058722500000000 ] - [ -0.0003718900000000, 0.0001181900000000, -0.0008174000000000 ] - [ -0.0006147700000000, 0.0001006900000000, -0.0013206800000000 ] - [ -0.0004160900000000, -0.0001900400000000, -0.0008550700000000 ] - [ -0.0006215200000000, -0.0001302400000000, -0.0006864600000000 ] - [ -0.0021090700000000, 0.0009512900000000, -0.0012182400000000 ] - [ 0.0009648300000000, 0.0011399200000000, -0.0012245100000000 ] - [ -0.0014689300000000, -0.0013775400000000, 0.0009807600000000 ] - [ -0.0000488800000000, -0.0000959200000000, 0.0008621200000000 ] - [ -0.0001374100000000, -0.0035684200000000, -0.0037050300000000 ] - [ 0.0002332100000000, -0.0010836200000000, -0.0012631100000000 ] - [ 0.0007625000000000, -0.0005586500000000, -0.0011772400000000 ] - [ 0.0002905100000000, -0.0004806500000000, -0.0012257300000000 ] - [ -0.0005287700000000, -0.0004331500000000, 0.0010875800000000 ] - [ -0.0004429600000000, -0.0005384100000000, 0.0016341800000000 ] - [ 0.0032188700000000, -0.0085814000000000, 0.0010474500000000 ] - [ 0.0007684000000000, 0.0009145900000000, 0.0013402800000000 ] - [ -0.0002339500000000, -0.0000956300000000, -0.0016722700000000 ] - [ -0.0001371300000000, -0.0002187700000000, -0.0013929600000000 ] - [ 0.0004196500000000, 0.0012075400000000, 0.0002144900000000 ] - [ -0.0009291300000000, 0.0020116800000000, 0.0000691600000000 ] - [ 0.0013595300000000, 0.0059439700000000, 0.0012820600000000 ] - [ -0.0009472300000000, 0.0015450100000000, 0.0001656800000000 ] - [ -0.0004313700000000, -0.0002962700000000, 0.0003301800000000 ] - [ 0.0001978700000000, -0.0006433200000000, 0.0002724500000000 ] - [ 0.0007514300000000, -0.0002017700000000, 0.0009370100000000 ] - [ -0.0004512700000000, -0.0009187200000000, 0.0008475300000000 ] - [ 0.0000435800000000, -0.0002981600000000, -0.0023271000000000 ] - [ 0.0005281100000000, -0.0003911400000000, -0.0018739300000000 ] - [ -0.0000334500000000, -0.0001902800000000, -0.0009152900000000 ] - [ 0.0002333900000000, -0.0001705800000000, -0.0009476400000000 ] - [ 0.0042801300000000, 0.0041747600000000, -0.0263347400000000 ] - [ -0.0002771900000000, -0.0003588100000000, -0.0007815400000000 ] - [ -0.0011976500000000, -0.0001226300000000, -0.0018049900000000 ] - [ 0.0004403300000000, -0.0002485100000000, -0.0008113300000000 ] - [ -0.0000904100000000, -0.0002494200000000, 0.0010282200000000 ] - [ -0.0007207500000000, -0.0004580900000000, 0.0014676100000000 ] - [ -0.0002528700000000, -0.0004465900000000, -0.0005201000000000 ] - [ -0.0004608200000000, -0.0000877700000000, -0.0000623100000000 ] - [ -0.0001903500000000, -0.0002700600000000, -0.0006943200000000 ] - [ 0.0000172300000000, -0.0004193500000000, -0.0015046400000000 ] - [ 0.0076556300000000, 0.0001828100000000, 0.0031359000000000 ] - [ -0.0289527800000000, 0.0069989400000000, 0.0015026400000000 ] - [ -0.0000995100000000, -0.0006303800000000, -0.0000712700000000 ] - [ 0.0009852500000000, -0.0004802400000000, -0.0016935700000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004730900000000, -0.0005584500000000, -0.0012440200000000 ] - [ -0.0022357000000000, -0.0000796900000000, 0.0014188400000000 ] - [ -0.0010767500000000, 0.0002611800000000, -0.0001372700000000 ] - [ -0.0001539000000000, -0.0001935400000000, -0.0009108700000000 ] - [ 0.0005111900000000, 0.0002259400000000, -0.0001345900000000 ] - [ -0.0005920400000000, 0.0000964100000000, -0.0006904000000000 ] - [ 0.0003151300000000, -0.0000384600000000, 0.0002530500000000 ] - [ -0.0000782900000000, 0.0000733500000000, 0.0002285400000000 ] - [ 0.0002427400000000, 0.0000188400000000, -0.0003065100000000 ] - [ -0.0000538700000000, -0.0000255200000000, -0.0002744400000000 ] - [ 0.0006763500000000, 0.0002802400000000, -0.0001450900000000 ] - [ -0.0002408100000000, -0.0000112600000000, 0.0004073200000000 ] - [ -0.0007271400000000, -0.0000243300000000, 0.0000865000000000 ] - [ 0.0010390100000000, -0.0001221900000000, 0.0004055900000000 ] - [ -0.0013199000000000, -0.0000009800000000, -0.0003431600000000 ] - [ 0.0022205000000000, 0.0000072900000000, 0.0030115300000000 ] - [ -0.0103956700000000, -0.0073463300000000, 0.0005015600000000 ] - [ 0.0533979700000000, -0.0117362200000000, -0.0116406100000000 ] - [ 0.0389685300000000, 0.0097180300000000, -0.0194300300000000 ] - [ -0.0064974600000000, -0.0008785700000000, -0.0011330800000000 ] - [ 0.0004304200000000, 0.0001377500000000, -0.0000225400000000 ] - [ -0.0002857600000000, 0.0000670500000000, 0.0000815300000000 ] - [ 0.0015388200000000, 0.0014371000000000, -0.0013251200000000 ] - [ -0.0005280700000000, 0.0001780800000000, 0.0004174800000000 ] - [ 0.0014961000000000, 0.0010221500000000, 0.0002309700000000 ] - [ -0.0012190800000000, 0.0001982800000000, 0.0003372200000000 ] - [ 0.0000460800000000, 0.0011432300000000, 0.0004055700000000 ] - [ -0.0001300400000000, -0.0000965200000000, -0.0000502300000000 ] - [ -0.0003977400000000, -0.0001014600000000, -0.0002820900000000 ] - [ 0.0001662800000000, 0.0001718300000000, -0.0002947200000000 ] - [ 0.0004638400000000, -0.0006748900000000, 0.0001382200000000 ] - [ -0.0005476400000000, -0.0009061100000000, 0.0005405100000000 ] - [ -0.0000421800000000, -0.0004824900000000, 0.0003760900000000 ] - [ 0.0009274200000000, -0.0000785600000000, -0.0014255300000000 ] - [ -0.0002167500000000, -0.0010808100000000, -0.0007905800000000 ] - [ -0.0007989200000000, 0.0048914000000000, 0.0002119300000000 ] - [ 0.0017209900000000, 0.0005142400000000, 0.0007691900000000 ] - [ -0.0016259300000000, -0.0008451800000000, -0.0000722600000000 ] - [ -0.0005343500000000, -0.0002564800000000, 0.0001319500000000 ] - [ -0.0005060600000000, -0.0003506700000000, -0.0009010600000000 ] - [ 0.0006516600000000, 0.0004553200000000, 0.0004802600000000 ] - [ -0.0013570500000000, 0.0007272200000000, 0.0005297600000000 ] - [ 0.0026876100000000, 0.0000845500000000, -0.0005788400000000 ] - [ -0.0014198500000000, -0.0002186100000000, 0.0002864200000000 ] - [ 0.0000304300000000, 0.0003203100000000, -0.0002036400000000 ] - [ 0.0000256900000000, 0.0004651000000000, -0.0003104700000000 ] - [ -0.0051830800000000, 0.0073016700000000, -0.0087408500000000 ] - [ 0.0044339000000000, -0.0028991300000000, 0.0038374200000000 ] - [ -0.0017522700000000, -0.0012603700000000, -0.0011127300000000 ] - [ 0.0010038500000000, -0.0000635400000000, 0.0012325100000000 ] - [ 0.1160880000000000, -0.0620572800000000, 0.0617682800000000 ] - [ -0.0127378500000000, 0.0007537500000000, -0.0009939300000000 ] - [ -0.0037050600000000, -0.0047680000000000, 0.0061156800000000 ] - [ 0.0036340800000000, 0.0065371900000000, -0.0063181200000000 ] - [ 0.0002864100000000, 0.0001795600000000, 0.0005300100000000 ] - [ -0.0002942500000000, 0.0006295600000000, 0.0014637400000000 ] - [ 0.0008306700000000, 0.0001011100000000, -0.0005845400000000 ] - [ -0.0004325000000000, -0.0001110000000000, -0.0008727600000000 ] - [ -0.0010524400000000, 0.0009187500000000, 0.0021762000000000 ] - [ -0.0001471400000000, -0.0015695100000000, -0.0000586400000000 ] - [ 0.0024794300000000, 0.0005459900000000, -0.0006938500000000 ] - [ -0.0018731300000000, 0.0005791300000000, -0.0012052300000000 ] - [ 0.0005002400000000, -0.0004448400000000, -0.0008678400000000 ] - [ -0.0007096900000000, -0.0000921300000000, -0.0008085200000000 ] - [ -0.0158740200000000, 0.0019262000000000, -0.0028073400000000 ] - [ 0.0083776200000000, 0.0011288100000000, -0.0011178000000000 ] - [ -0.0060624900000000, -0.0039768300000000, 0.0044728100000000 ] - [ 0.0053844400000000, 0.0007708200000000, -0.0003770700000000 ] - [ -0.0002237700000000, -0.0001109900000000, 0.0004567400000000 ] - [ 0.0004366000000000, -0.0002922600000000, 0.0002520500000000 ] - [ 0.0004068700000000, -0.0001015900000000, -0.0004993100000000 ] - [ -0.0003664000000000, -0.0000527400000000, -0.0002601900000000 ] - [ -0.0003831600000000, -0.0012713200000000, -0.0005971300000000 ] - [ 0.0007819200000000, 0.0005080500000000, 0.0008220300000000 ] - [ 0.0012827400000000, 0.0000314500000000, -0.0003412000000000 ] - [ -0.0012036300000000, -0.0012137200000000, -0.0004314800000000 ] - [ -0.0003262500000000, 0.0001144800000000, -0.0005808400000000 ] - [ 0.0002044900000000, 0.0000988400000000, -0.0001136500000000 ] - [ -0.0010452300000000, 0.0002791600000000, 0.0009947000000000 ] - [ 0.0011236000000000, 0.0004188800000000, 0.0006435300000000 ] - [ -0.2792577200000000, 0.0930224100000000, -0.0320826800000000 ] - [ 0.0072078000000000, -0.0002261300000000, 0.0001121900000000 ] - [ 0.0139079200000000, 0.0120748300000000, -0.0109186100000000 ] - [ 0.0137101000000000, -0.0108593400000000, 0.0082808400000000 ] - [ -0.0003372400000000, 0.0002071200000000, 0.0001931800000000 ] - [ -0.0006361800000000, -0.0001282400000000, -0.0001899700000000 ] - [ -0.0006141400000000, -0.0004029400000000, -0.0000745100000000 ] - [ -0.0001893700000000, -0.0003842300000000, -0.0000223400000000 ] - [ 0.0473771900000000, -0.0276602200000000, 0.0281926900000000 ] - [ 0.0221706700000000, 0.0064800100000000, -0.0084625800000000 ] - [ -0.0014705200000000, -0.0004024300000000, 0.0000207900000000 ] - [ 0.0003005400000000, 0.0001022100000000, -0.0000845600000000 ] - [ 0.0001185400000000, -0.0001142100000000, 0.0000250900000000 ] - [ 0.0008057600000000, -0.0000410900000000, -0.0001472500000000 ] - [ 0.0003035300000000, 0.0010407400000000, 0.0007965100000000 ] - [ 0.0003086800000000, 0.0004394700000000, -0.0000493000000000 ] - [ 0.0004231000000000, -0.0010151600000000, -0.0003154600000000 ] - [ -0.0009436400000000, 0.0001686100000000, 0.0001742500000000 ] - [ -0.0018876700000000, 0.0002648100000000, -0.0064657500000000 ] - [ 0.0015708900000000, 0.0010135400000000, 0.0003522600000000 ] - [ -0.0008776600000000, -0.0007124600000000, -0.0004711900000000 ] - [ 0.0005272800000000, -0.0005232200000000, -0.0004272200000000 ] - [ -0.0001537400000000, 0.0005063200000000, 0.0005862500000000 ] - [ -0.0001725000000000, 0.0000354300000000, 0.0009969200000000 ] - [ -0.0008778500000000, -0.0001755200000000, -0.0005947000000000 ] - [ 0.0004759700000000, 0.0002972300000000, -0.0007502000000000 ] - [ 0.0004374100000000, -0.0033193200000000, 0.0017425000000000 ] - [ -0.0007343600000000, 0.0000133200000000, 0.0001258500000000 ] - [ 0.0007640300000000, 0.0004525000000000, 0.0005784200000000 ] - [ -0.0005777500000000, 0.0004219700000000, 0.0007920800000000 ] - [ -0.0014674700000000, 0.0000634200000000, -0.0010152300000000 ] - [ 0.0022167300000000, -0.0003510800000000, -0.0016001300000000 ] - [ 0.0007477800000000, -0.0000159900000000, 0.0040957500000000 ] - [ -0.0001386900000000, 0.0004879000000000, -0.0007840400000000 ] - [ -0.0004261200000000, 0.0000104800000000, 0.0003063400000000 ] - [ 0.0008664200000000, -0.0001917100000000, -0.0004205500000000 ] - [ -0.0013990000000000, 0.0004079200000000, -0.0003204200000000 ] - [ 0.0012792400000000, -0.0009968100000000, -0.0002019900000000 ] - [ 0.0005956300000000, -0.0000290500000000, -0.0002920500000000 ] - [ -0.0008111800000000, 0.0004176800000000, 0.0013791300000000 ] - [ -0.0006151500000000, -0.0004881400000000, -0.0007860000000000 ] - [ 0.0000953300000000, 0.0000379300000000, -0.0000191900000000 ] - [ 0.0000522100000000, 0.0002795900000000, 0.0006945400000000 ] - [ -0.0006278500000000, -0.0010850700000000, -0.0008501400000000 ] - [ -0.0002387900000000, 0.0013838100000000, -0.0017023100000000 ] - [ 0.0010041500000000, -0.0021748200000000, 0.0034898200000000 ] - [ 0.0017270900000000, 0.0022298500000000, 0.0025232100000000 ] - [ 0.0065292300000000, -0.0094875500000000, -0.0103958200000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006751400000000, 0.0006226600000000, 0.0007112300000000 ] - [ 0.0020295900000000, 0.0001410100000000, -0.0019574800000000 ] - [ 0.0008923200000000, -0.0003190500000000, -0.0003874900000000 ] - [ -0.0000585800000000, 0.0001320200000000, 0.0003839700000000 ] - [ -0.0003088600000000, -0.0001721400000000, -0.0003975300000000 ] - [ 0.0008020900000000, -0.0000322000000000, 0.0001558700000000 ] - [ -0.0001054900000000, -0.0000253000000000, 0.0002809200000000 ] - [ 0.0002870000000000, -0.0001370500000000, 0.0003064100000000 ] - [ -0.0000348500000000, -0.0000820100000000, -0.0002268900000000 ] - [ 0.0002643600000000, -0.0000375200000000, -0.0002577200000000 ] - [ -0.0004597500000000, -0.0002212400000000, 0.0006765800000000 ] - [ 0.0004480100000000, 0.0000763400000000, 0.0001280600000000 ] - [ 0.0005227500000000, -0.0000375500000000, 0.0004521400000000 ] - [ -0.0012600100000000, 0.0000605400000000, 0.0001245700000000 ] - [ 0.0011112300000000, 0.0000600500000000, 0.0008755300000000 ] - [ -0.0024423100000000, 0.0000598700000000, -0.0024710200000000 ] - [ 0.0103060100000000, 0.0068449100000000, -0.0008874800000000 ] - [ -0.0580090100000000, 0.0129012100000000, 0.0126929500000000 ] - [ -0.0392133600000000, -0.0087878600000000, 0.0191179000000000 ] - [ 0.0063941900000000, 0.0013652500000000, 0.0015414600000000 ] - [ -0.0003050400000000, -0.0006267600000000, 0.0004216000000000 ] - [ 0.0004120500000000, -0.0005491900000000, 0.0003085300000000 ] - [ -0.0006268900000000, -0.0007435500000000, 0.0019364300000000 ] - [ 0.0013887800000000, 0.0005313000000000, 0.0001039900000000 ] - [ -0.0013742600000000, -0.0005492100000000, 0.0001598600000000 ] - [ 0.0013473200000000, 0.0002842100000000, 0.0000553600000000 ] - [ 0.0000844800000000, -0.0016254500000000, -0.0007957400000000 ] - [ 0.0002507100000000, -0.0003908000000000, -0.0003444300000000 ] - [ 0.0002736100000000, 0.0005868400000000, -0.0001113900000000 ] - [ -0.0002956600000000, 0.0003131700000000, -0.0000951200000000 ] - [ -0.0005859900000000, 0.0001982800000000, 0.0002574600000000 ] - [ 0.0004190900000000, 0.0004262300000000, -0.0001521500000000 ] - [ 0.0009127400000000, -0.0002231000000000, -0.0009119000000000 ] - [ -0.0000645100000000, -0.0006280000000000, 0.0008935000000000 ] - [ -0.0006466200000000, 0.0017852200000000, 0.0002492800000000 ] - [ -0.0000720000000000, -0.0041953500000000, -0.0007568200000000 ] - [ -0.0025982200000000, -0.0012442300000000, -0.0002480600000000 ] - [ 0.0007621300000000, 0.0001471400000000, 0.0006186700000000 ] - [ -0.0003288600000000, -0.0004516600000000, -0.0006727000000000 ] - [ -0.0003664100000000, -0.0003536200000000, 0.0003635200000000 ] - [ -0.0015242800000000, 0.0002514900000000, 0.0000588100000000 ] - [ 0.0004902600000000, -0.0000246600000000, 0.0000071400000000 ] - [ -0.0018142300000000, -0.0007864400000000, 0.0011188000000000 ] - [ 0.0022929400000000, -0.0004936500000000, 0.0002620300000000 ] - [ 0.0000981400000000, 0.0001602300000000, -0.0001873100000000 ] - [ 0.0000979800000000, 0.0000150800000000, -0.0000794100000000 ] - [ 0.0060913700000000, -0.0065913000000000, 0.0081873400000000 ] - [ -0.0036681600000000, 0.0036161400000000, -0.0044012900000000 ] - [ 0.0014760000000000, 0.0014017800000000, 0.0025153600000000 ] - [ -0.0013088400000000, 0.0002067200000000, 0.0001723800000000 ] - [ -0.1156853000000000, 0.0595682600000000, -0.0602723900000000 ] - [ 0.0124909700000000, -0.0006273100000000, -0.0003953600000000 ] - [ 0.0034518400000000, 0.0046386200000000, -0.0047068400000000 ] - [ -0.0039765700000000, -0.0067237300000000, 0.0077751500000000 ] - [ 0.0000020200000000, -0.0000399400000000, 0.0008690600000000 ] - [ 0.0005742200000000, -0.0004924200000000, -0.0000655300000000 ] - [ -0.0005518600000000, -0.0002445000000000, -0.0008195800000000 ] - [ 0.0007181200000000, -0.0000295800000000, -0.0005283500000000 ] - [ 0.0013580000000000, -0.0010590400000000, -0.0007669500000000 ] - [ 0.0004153100000000, 0.0014390100000000, 0.0014654300000000 ] - [ -0.0022038000000000, -0.0004049500000000, -0.0007096600000000 ] - [ 0.0021586800000000, -0.0004425800000000, -0.0001980800000000 ] - [ -0.0007834100000000, 0.0003081400000000, -0.0005316600000000 ] - [ 0.0004258800000000, -0.0000461500000000, -0.0005883200000000 ] - [ 0.0163957400000000, -0.0014696600000000, 0.0018468100000000 ] - [ -0.0078568500000000, -0.0008663900000000, 0.0004439200000000 ] - [ 0.0060103400000000, 0.0039471600000000, -0.0035512300000000 ] - [ -0.0054916500000000, -0.0007932400000000, 0.0012665300000000 ] - [ 0.0003210100000000, 0.0001441900000000, 0.0004439300000000 ] - [ -0.0003341000000000, 0.0003244900000000, 0.0006507900000000 ] - [ -0.0003089500000000, 0.0000719200000000, -0.0004010000000000 ] - [ 0.0004706300000000, 0.0000235000000000, -0.0006413300000000 ] - [ 0.0004673800000000, 0.0012551900000000, 0.0015028900000000 ] - [ -0.0006767500000000, -0.0005438600000000, 0.0000742800000000 ] - [ -0.0011852800000000, 0.0000009300000000, -0.0005585700000000 ] - [ 0.0013100700000000, 0.0012498100000000, -0.0004683600000000 ] - [ 0.0002238700000000, -0.0001471500000000, -0.0003207800000000 ] - [ -0.0003038200000000, -0.0001313000000000, -0.0007898600000000 ] - [ 0.0009536300000000, -0.0002561800000000, -0.0001138700000000 ] - [ -0.0012282100000000, -0.0003884400000000, 0.0002618600000000 ] - [ 0.2836297400000000, -0.0917684300000000, 0.0277422200000000 ] - [ -0.0063862800000000, 0.0007977400000000, -0.0003328300000000 ] - [ -0.0128701000000000, -0.0124572600000000, 0.0110102700000000 ] - [ -0.0130677300000000, 0.0104678500000000, -0.0081636100000000 ] - [ -0.0005088500000000, 0.0003557500000000, 0.0000217300000000 ] - [ -0.0002044200000000, 0.0006943400000000, 0.0004038300000000 ] - [ -0.0002312700000000, -0.0001572800000000, -0.0001393600000000 ] - [ -0.0006546400000000, -0.0001776500000000, -0.0001908300000000 ] - [ -0.0466828000000000, 0.0271332600000000, -0.0285689700000000 ] - [ -0.0225927800000000, -0.0065712600000000, 0.0077263900000000 ] - [ 0.0006261100000000, 0.0009683300000000, -0.0002350300000000 ] - [ -0.0011432100000000, 0.0004634400000000, -0.0001278800000000 ] - [ 0.0007249300000000, -0.0004515200000000, -0.0002410600000000 ] - [ 0.0000354600000000, -0.0005240900000000, -0.0000667300000000 ] - [ 0.0005355800000000, -0.0004774200000000, -0.0005817300000000 ] - [ 0.0005407700000000, 0.0001194200000000, 0.0002625100000000 ] - [ -0.0012744300000000, 0.0004535300000000, 0.0005236600000000 ] - [ 0.0001076200000000, -0.0007304100000000, 0.0000425900000000 ] - [ 0.0021542200000000, 0.0005128900000000, 0.0051556000000000 ] - [ -0.0012426700000000, -0.0002326500000000, -0.0017433600000000 ] - [ 0.0005378700000000, -0.0000527200000000, -0.0009231900000000 ] - [ -0.0008608200000000, -0.0002682800000000, -0.0009460200000000 ] - [ -0.0001830400000000, 0.0002841900000000, 0.0007897700000000 ] - [ -0.0001608600000000, 0.0007562100000000, 0.0003776800000000 ] - [ 0.0005439400000000, 0.0009679400000000, -0.0007819200000000 ] - [ -0.0008128300000000, 0.0004943200000000, -0.0006288700000000 ] - [ -0.0007826100000000, 0.0025213000000000, -0.0003584000000000 ] - [ 0.0004171000000000, -0.0007989700000000, 0.0012553200000000 ] - [ -0.0004419700000000, 0.0003353500000000, 0.0008032200000000 ] - [ 0.0009213200000000, 0.0003652000000000, 0.0005850200000000 ] - [ 0.0018016400000000, -0.0008574100000000, -0.0003619100000000 ] - [ -0.0018858300000000, -0.0004356900000000, 0.0002289200000000 ] - [ -0.0002306600000000, 0.0002904100000000, -0.0033886200000000 ] - [ 0.0007016800000000, -0.0002100000000000, 0.0014967800000000 ] - [ 0.0009697400000000, -0.0002918900000000, -0.0010116700000000 ] - [ -0.0003267400000000, -0.0000873300000000, -0.0002877700000000 ] - [ 0.0008568400000000, -0.0001316400000000, -0.0003832300000000 ] - [ -0.0018222800000000, 0.0012789700000000, -0.0004989400000000 ] - [ -0.0011467000000000, -0.0002521700000000, 0.0009952300000000 ] - [ 0.0002811400000000, -0.0006963700000000, -0.0006791900000000 ] - [ 0.0000731800000000, 0.0002151900000000, 0.0000883100000000 ] - [ -0.0006374500000000, -0.0003187400000000, -0.0006875100000000 ] - [ -0.0005976300000000, 0.0000012700000000, 0.0000123100000000 ] - [ 0.0000886800000000, 0.0013694100000000, 0.0015591100000000 ] - [ 0.0007719500000000, -0.0016598300000000, 0.0023979900000000 ] - [ -0.0004549100000000, 0.0019087100000000, -0.0028096000000000 ] - [ -0.0014031200000000, -0.0030113000000000, -0.0011435000000000 ] - [ -0.0061818800000000, 0.0087417300000000, 0.0118346100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005280200000000, 0.0006941300000000, -0.0005388900000000 ] - [ 0.0021823300000000, 0.0006370300000000, -0.0018898200000000 ] - [ 0.0000048700000000, -0.0000992800000000, 0.0005318700000000 ] - [ -0.0001010900000000, 0.0003110600000000, 0.0001713600000000 ] - [ -0.0003687100000000, -0.0011794200000000, -0.0000080300000000 ] - [ 0.0005018000000000, -0.0002324400000000, -0.0000055000000000 ] - [ -0.0001012300000000, -0.0003104700000000, 0.0004357600000000 ] - [ 0.0001359400000000, -0.0003282200000000, 0.0003392900000000 ] - [ 0.0002094600000000, -0.0003526800000000, -0.0001439300000000 ] - [ 0.0001252000000000, -0.0001903000000000, -0.0002136400000000 ] - [ 0.0004599300000000, -0.0007094200000000, 0.0003395500000000 ] - [ -0.0000976500000000, -0.0000845400000000, 0.0005782200000000 ] - [ 0.0000286400000000, 0.0001807900000000, 0.0004856300000000 ] - [ -0.0000646400000000, 0.0004089200000000, 0.0006995100000000 ] - [ 0.0002769600000000, 0.0004324900000000, 0.0004480900000000 ] - [ -0.0011698900000000, 0.0009981900000000, -0.0030863300000000 ] - [ 0.0004128100000000, 0.0083874700000000, -0.0046470000000000 ] - [ -0.0097251500000000, 0.0267109300000000, -0.0016292600000000 ] - [ 0.0087683800000000, 0.0341602100000000, -0.0193983700000000 ] - [ 0.0031173600000000, 0.0036084100000000, -0.0002455700000000 ] - [ 0.0000266800000000, -0.0017093400000000, 0.0015883900000000 ] - [ 0.0002006800000000, -0.0010538200000000, 0.0007959900000000 ] - [ 0.0039749700000000, -0.0016903800000000, 0.0091246500000000 ] - [ 0.0001137400000000, 0.0000733900000000, 0.0011038100000000 ] - [ 0.0001235200000000, -0.0024473500000000, -0.0006754300000000 ] - [ 0.0004077900000000, -0.0008831300000000, -0.0002869000000000 ] - [ -0.0000170600000000, -0.0023329200000000, -0.0010232800000000 ] - [ 0.0000209200000000, -0.0029106400000000, -0.0007244500000000 ] - [ 0.0001481600000000, 0.0010072100000000, 0.0007377300000000 ] - [ 0.0000575300000000, 0.0010298600000000, 0.0008002400000000 ] - [ 0.0001099800000000, 0.0020103700000000, 0.0006756300000000 ] - [ -0.0001437800000000, 0.0012801000000000, 0.0002259800000000 ] - [ 0.0002030000000000, -0.0008761800000000, 0.0009726700000000 ] - [ 0.0005469100000000, -0.0011381600000000, 0.0017183400000000 ] - [ -0.0014007700000000, 0.0003745600000000, -0.0008975800000000 ] - [ 0.0002091800000000, -0.0038168100000000, -0.0011683800000000 ] - [ -0.0000817900000000, 0.0009319500000000, -0.0021426100000000 ] - [ -0.0001971500000000, 0.0006671400000000, -0.0000592500000000 ] - [ -0.0004343700000000, 0.0002048100000000, -0.0003931300000000 ] - [ -0.0006225200000000, 0.0003982000000000, -0.0005605300000000 ] - [ -0.0009307000000000, -0.0000977700000000, -0.0008099500000000 ] - [ 0.0000388400000000, -0.0000836800000000, -0.0001446500000000 ] - [ -0.0021665900000000, -0.0038564200000000, 0.0037097500000000 ] - [ 0.0016652400000000, -0.0017108500000000, 0.0012293300000000 ] - [ 0.0001916300000000, -0.0002987700000000, 0.0003697200000000 ] - [ 0.0000113500000000, -0.0003958600000000, 0.0003725000000000 ] - [ 0.0039871800000000, -0.0040431700000000, 0.0028099100000000 ] - [ -0.0086177500000000, -0.0013863300000000, 0.0011808700000000 ] - [ 0.0011330300000000, 0.0022920900000000, 0.0033477300000000 ] - [ -0.0019442200000000, 0.0019845400000000, 0.0026098200000000 ] - [ -0.0597865400000000, 0.1224308600000000, -0.0833485900000000 ] - [ -0.0008461600000000, 0.0023437000000000, -0.0031863600000000 ] - [ -0.0013123500000000, -0.0028059500000000, 0.0028499300000000 ] - [ 0.0068556500000000, -0.0030466700000000, 0.0049466800000000 ] - [ 0.0002308000000000, -0.0004306700000000, 0.0005980400000000 ] - [ 0.0004373800000000, -0.0009378600000000, -0.0000344500000000 ] - [ 0.0000980500000000, -0.0001530200000000, -0.0001827200000000 ] - [ 0.0002602600000000, -0.0001391600000000, -0.0003929700000000 ] - [ 0.0021701700000000, -0.0004827800000000, -0.0004936900000000 ] - [ -0.0011920800000000, -0.0005308600000000, -0.0006686300000000 ] - [ -0.0009240500000000, -0.0026682700000000, -0.0006759300000000 ] - [ 0.0006356500000000, -0.0010318800000000, -0.0003042900000000 ] - [ -0.0006484700000000, 0.0011330900000000, 0.0009173400000000 ] - [ 0.0000869600000000, 0.0005766500000000, 0.0002875500000000 ] - [ -0.0010712700000000, 0.0184745700000000, -0.0418403800000000 ] - [ -0.0009187900000000, 0.0002110400000000, -0.0005744200000000 ] - [ -0.0012503900000000, 0.0129324100000000, -0.0142363500000000 ] - [ 0.0006682600000000, 0.0008197700000000, -0.0001930400000000 ] - [ -0.0000139100000000, 0.0007929600000000, 0.0005397700000000 ] - [ -0.0002003300000000, 0.0005849700000000, 0.0006000600000000 ] - [ 0.0000071000000000, 0.0001030100000000, -0.0006143300000000 ] - [ 0.0002078200000000, 0.0001663600000000, -0.0006319200000000 ] - [ -0.0012195600000000, 0.0014125800000000, 0.0021119300000000 ] - [ 0.0005712500000000, 0.0000487300000000, 0.0008277300000000 ] - [ -0.0001881100000000, 0.0008451300000000, -0.0002969500000000 ] - [ 0.0001824700000000, 0.0023624800000000, -0.0001893300000000 ] - [ 0.0002456700000000, -0.0004905200000000, -0.0012117000000000 ] - [ -0.0002382000000000, -0.0004506200000000, -0.0012879400000000 ] - [ 0.0008785300000000, -0.0017618500000000, -0.0028118500000000 ] - [ -0.0008301400000000, -0.0009244100000000, -0.0003538400000000 ] - [ 0.0908742700000000, -0.2123267700000000, 0.1616495700000000 ] - [ -0.0000861500000000, -0.0025983900000000, 0.0024128300000000 ] - [ 0.0111087600000000, 0.0012542800000000, -0.0042955400000000 ] - [ -0.0118848700000000, 0.0012562600000000, -0.0029510900000000 ] - [ -0.0003476100000000, 0.0007023500000000, -0.0001067700000000 ] - [ -0.0000114400000000, 0.0011436700000000, 0.0000446400000000 ] - [ -0.0005446300000000, 0.0000213200000000, -0.0007945800000000 ] - [ -0.0005253800000000, -0.0000107000000000, -0.0005023300000000 ] - [ -0.0260159400000000, -0.0025587300000000, -0.0098222900000000 ] - [ 0.0089938200000000, -0.0032458400000000, -0.0011631800000000 ] - [ 0.0002641200000000, 0.0021864000000000, -0.0002461800000000 ] - [ -0.0002424300000000, 0.0014562300000000, -0.0000845400000000 ] - [ 0.0002531800000000, -0.0014235300000000, -0.0011285000000000 ] - [ 0.0001801600000000, -0.0010262400000000, -0.0007153800000000 ] - [ 0.0005826800000000, -0.0012061200000000, -0.0012633400000000 ] - [ 0.0011797100000000, -0.0012053400000000, -0.0010426600000000 ] - [ -0.0011542500000000, 0.0007128000000000, 0.0004532300000000 ] - [ 0.0000242700000000, 0.0012704800000000, 0.0010128100000000 ] - [ -0.0002702800000000, -0.0040032300000000, 0.0001205200000000 ] - [ -0.0004392600000000, -0.0011013600000000, -0.0012849300000000 ] - [ -0.0003698500000000, 0.0029256600000000, -0.0031965900000000 ] - [ -0.0002191600000000, 0.0003338700000000, -0.0014234700000000 ] - [ -0.0000761500000000, 0.0011095200000000, 0.0001035900000000 ] - [ -0.0002447100000000, 0.0013063000000000, 0.0000372900000000 ] - [ 0.0001022500000000, 0.0028008300000000, -0.0007589400000000 ] - [ -0.0004549000000000, 0.0015475000000000, -0.0005373800000000 ] - [ -0.0009538800000000, 0.0019410500000000, 0.0008073500000000 ] - [ 0.0012800600000000, 0.0019417300000000, 0.0008769600000000 ] - [ 0.0000977700000000, -0.0001495400000000, 0.0002262600000000 ] - [ 0.0001450000000000, -0.0003611600000000, 0.0001852800000000 ] - [ 0.0011108700000000, -0.0014762000000000, 0.0005806300000000 ] - [ -0.0014681500000000, -0.0009027100000000, 0.0006458300000000 ] - [ -0.0021425700000000, -0.0004630700000000, -0.0034480900000000 ] - [ 0.0018868300000000, -0.0004205400000000, -0.0013748800000000 ] - [ 0.0007699300000000, -0.0002071800000000, -0.0029379900000000 ] - [ 0.0001862400000000, -0.0001913700000000, -0.0013582100000000 ] - [ 0.0003533700000000, 0.0012844000000000, 0.0003556600000000 ] - [ -0.0013149900000000, 0.0012955600000000, -0.0003446100000000 ] - [ -0.0009820400000000, -0.0007372900000000, 0.0011220800000000 ] - [ 0.0000759300000000, -0.0002974000000000, 0.0016045900000000 ] - [ -0.0003556100000000, -0.0005668100000000, -0.0004010800000000 ] - [ -0.0002910000000000, -0.0004166100000000, -0.0004246700000000 ] - [ -0.0003968800000000, 0.0003742400000000, 0.0005700600000000 ] - [ -0.0001794800000000, 0.0014821800000000, 0.0015986800000000 ] - [ 0.0009330300000000, 0.0009723200000000, -0.0013076500000000 ] - [ -0.0025320400000000, 0.0019799200000000, -0.0028073100000000 ] - [ 0.0002775600000000, -0.0029274600000000, 0.0009509500000000 ] - [ -0.0107527100000000, 0.0045754400000000, 0.0135041100000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003179400000000, -0.0006310500000000, 0.0000035400000000 ] - [ -0.0023894800000000, -0.0005744100000000, 0.0013576600000000 ] - [ -0.0002044700000000, 0.0000419200000000, -0.0010614900000000 ] - [ -0.0001082700000000, -0.0003735300000000, -0.0007057400000000 ] - [ 0.0005800700000000, 0.0012446000000000, -0.0005254700000000 ] - [ -0.0002921400000000, 0.0002944600000000, -0.0005270700000000 ] - [ 0.0003096800000000, 0.0002477300000000, 0.0000990300000000 ] - [ 0.0000740600000000, 0.0002652300000000, 0.0001944000000000 ] - [ 0.0000008900000000, 0.0002893100000000, -0.0003882200000000 ] - [ 0.0000838700000000, 0.0001275100000000, -0.0003197200000000 ] - [ -0.0002537800000000, 0.0007729200000000, 0.0001951600000000 ] - [ 0.0003078900000000, 0.0001466600000000, -0.0000441300000000 ] - [ -0.0002387700000000, -0.0002435300000000, 0.0000479700000000 ] - [ -0.0001485500000000, -0.0004706000000000, -0.0001682500000000 ] - [ -0.0004871700000000, -0.0003690900000000, 0.0000860000000000 ] - [ 0.0009697500000000, -0.0009301700000000, 0.0036348300000000 ] - [ -0.0005297400000000, -0.0088560700000000, 0.0042646900000000 ] - [ 0.0093505100000000, -0.0272802600000000, 0.0012399900000000 ] - [ -0.0083761500000000, -0.0335250800000000, 0.0187607500000000 ] - [ -0.0032514500000000, -0.0031241400000000, 0.0006281000000000 ] - [ 0.0000995500000000, 0.0012282900000000, -0.0011981500000000 ] - [ -0.0000748000000000, 0.0005713700000000, -0.0004036100000000 ] - [ -0.0031239900000000, 0.0024045500000000, -0.0085814700000000 ] - [ 0.0007576600000000, 0.0006293900000000, -0.0005563400000000 ] - [ 0.0000020000000000, 0.0029339900000000, 0.0010698600000000 ] - [ -0.0002821900000000, 0.0013640800000000, 0.0006784900000000 ] - [ 0.0001393800000000, 0.0018486500000000, 0.0006292300000000 ] - [ 0.0001099400000000, 0.0024291800000000, 0.0003310100000000 ] - [ -0.0002749900000000, -0.0005234000000000, -0.0011304200000000 ] - [ -0.0001829200000000, -0.0005472500000000, -0.0011932800000000 ] - [ -0.0002391900000000, -0.0024960800000000, -0.0002843900000000 ] - [ 0.0000186300000000, -0.0017624300000000, 0.0001670200000000 ] - [ 0.0006646500000000, 0.0001722700000000, -0.0015121100000000 ] - [ 0.0003243500000000, 0.0004335300000000, -0.0022562800000000 ] - [ 0.0005263400000000, 0.0003305800000000, 0.0003567500000000 ] - [ -0.0010735300000000, 0.0045375000000000, 0.0006244800000000 ] - [ -0.0007868000000000, -0.0016491800000000, 0.0026930900000000 ] - [ -0.0006725600000000, -0.0013745200000000, 0.0005981400000000 ] - [ -0.0004339800000000, -0.0009122400000000, -0.0001463700000000 ] - [ -0.0002455800000000, -0.0011048600000000, 0.0000206400000000 ] - [ 0.0000650600000000, 0.0008044200000000, 0.0013463300000000 ] - [ -0.0009086800000000, 0.0007892300000000, 0.0006859100000000 ] - [ 0.0030256800000000, 0.0031520500000000, -0.0031659800000000 ] - [ -0.0007960600000000, 0.0010079900000000, -0.0006903300000000 ] - [ -0.0000661800000000, 0.0007801000000000, -0.0007608400000000 ] - [ 0.0001153200000000, 0.0008775700000000, -0.0007635600000000 ] - [ -0.0031131600000000, 0.0047335200000000, -0.0033198900000000 ] - [ 0.0095161800000000, 0.0020733900000000, -0.0017030100000000 ] - [ -0.0014176200000000, -0.0021495900000000, -0.0019437200000000 ] - [ 0.0016714200000000, -0.0018443000000000, -0.0012075200000000 ] - [ 0.0630939500000000, -0.1247428700000000, 0.0865046500000000 ] - [ 0.0005305900000000, -0.0021949500000000, 0.0017853300000000 ] - [ 0.0010294100000000, 0.0026662300000000, -0.0014547000000000 ] - [ -0.0070975100000000, 0.0029274000000000, -0.0035606800000000 ] - [ 0.0000508800000000, 0.0005711000000000, 0.0008032700000000 ] - [ -0.0001541300000000, 0.0010796600000000, 0.0014373500000000 ] - [ 0.0001845900000000, 0.0000112000000000, -0.0012215400000000 ] - [ 0.0000229400000000, -0.0000023900000000, -0.0010100300000000 ] - [ -0.0019006000000000, 0.0003407100000000, 0.0018948600000000 ] - [ 0.0014861200000000, 0.0003846700000000, 0.0020784200000000 ] - [ 0.0012092800000000, 0.0028005400000000, -0.0007286600000000 ] - [ -0.0003542200000000, 0.0011749400000000, -0.0011007100000000 ] - [ 0.0003625000000000, -0.0012710600000000, -0.0023172500000000 ] - [ -0.0003697800000000, -0.0007167800000000, -0.0016884700000000 ] - [ 0.0016638200000000, -0.0182943100000000, 0.0417298800000000 ] - [ 0.0014694500000000, 0.0000706600000000, -0.0001411600000000 ] - [ 0.0011167400000000, -0.0127957400000000, 0.0149226600000000 ] - [ -0.0007670500000000, -0.0008503700000000, 0.0010975100000000 ] - [ 0.0001162000000000, -0.0007627200000000, 0.0003624700000000 ] - [ 0.0003019600000000, -0.0005544200000000, 0.0003005100000000 ] - [ 0.0000946300000000, -0.0001329200000000, -0.0002861900000000 ] - [ -0.0001064600000000, -0.0001968200000000, -0.0002681300000000 ] - [ 0.0013352200000000, -0.0014515300000000, -0.0012215800000000 ] - [ -0.0004726500000000, -0.0000760300000000, 0.0000739700000000 ] - [ 0.0002918800000000, -0.0008142800000000, -0.0006031700000000 ] - [ -0.0000860900000000, -0.0023332200000000, -0.0007087800000000 ] - [ -0.0003450900000000, 0.0004585300000000, 0.0003111600000000 ] - [ 0.0001363100000000, 0.0004192400000000, 0.0003875700000000 ] - [ -0.0009841300000000, 0.0017972200000000, 0.0037289700000000 ] - [ 0.0007295700000000, 0.0009547500000000, 0.0012536100000000 ] - [ -0.0938962900000000, 0.2150498500000000, -0.1659853400000000 ] - [ 0.0009374600000000, 0.0031552800000000, -0.0026227700000000 ] - [ -0.0102163100000000, -0.0018520500000000, 0.0044840900000000 ] - [ 0.0126452400000000, -0.0018497000000000, 0.0031555400000000 ] - [ -0.0004959700000000, -0.0001398200000000, 0.0003202800000000 ] - [ -0.0008337900000000, -0.0005827200000000, 0.0001681200000000 ] - [ -0.0002994400000000, -0.0005829500000000, 0.0005830600000000 ] - [ -0.0003192700000000, -0.0005509200000000, 0.0002897700000000 ] - [ 0.0259673200000000, 0.0027988400000000, 0.0089739900000000 ] - [ -0.0090750700000000, 0.0033073500000000, 0.0002543700000000 ] - [ -0.0011063200000000, -0.0016234900000000, 0.0000338100000000 ] - [ -0.0006032600000000, -0.0008947900000000, -0.0001273900000000 ] - [ 0.0005905400000000, 0.0008607400000000, 0.0009153000000000 ] - [ 0.0006631000000000, 0.0004630500000000, 0.0005020400000000 ] - [ 0.0002624700000000, 0.0017680200000000, 0.0014772100000000 ] - [ -0.0003385900000000, 0.0017688200000000, 0.0012573000000000 ] - [ 0.0003139900000000, -0.0012749900000000, -0.0002371100000000 ] - [ -0.0008751700000000, -0.0018362600000000, -0.0008036100000000 ] - [ 0.0005739300000000, 0.0047869500000000, -0.0014490500000000 ] - [ 0.0007746100000000, 0.0018901500000000, -0.0000894700000000 ] - [ 0.0000361800000000, -0.0037206200000000, 0.0018219800000000 ] - [ -0.0001171300000000, -0.0011203800000000, 0.0000457000000000 ] - [ -0.0002578800000000, -0.0003211900000000, 0.0012733100000000 ] - [ -0.0000915100000000, -0.0005177900000000, 0.0013396300000000 ] - [ -0.0004361500000000, -0.0020094700000000, -0.0006205200000000 ] - [ 0.0001194600000000, -0.0007588600000000, -0.0008392200000000 ] - [ 0.0006218800000000, -0.0027210400000000, 0.0005670100000000 ] - [ -0.0016199100000000, -0.0027278900000000, 0.0004994600000000 ] - [ 0.0002349000000000, 0.0009381300000000, 0.0011544400000000 ] - [ 0.0001919500000000, 0.0011495100000000, 0.0011947800000000 ] - [ -0.0007793300000000, 0.0006876600000000, -0.0019582600000000 ] - [ 0.0017998800000000, 0.0001147100000000, -0.0020215300000000 ] - [ 0.0026890200000000, 0.0007411500000000, 0.0041435000000000 ] - [ -0.0013552500000000, 0.0006996000000000, 0.0020739500000000 ] - [ -0.0002267600000000, -0.0000730000000000, 0.0022278100000000 ] - [ 0.0003553500000000, -0.0000881900000000, 0.0006549600000000 ] - [ -0.0008938100000000, -0.0010010400000000, -0.0010541300000000 ] - [ 0.0007760800000000, -0.0010207300000000, -0.0003584500000000 ] - [ 0.0004438300000000, 0.0004611200000000, -0.0004196000000000 ] - [ -0.0006199400000000, 0.0000225100000000, -0.0009058400000000 ] - [ -0.0001861000000000, 0.0002910000000000, -0.0003018400000000 ] - [ -0.0002512500000000, 0.0001381000000000, -0.0002786500000000 ] - [ -0.0001436600000000, -0.0000954200000000, 0.0001342300000000 ] - [ -0.0003640100000000, -0.0012065500000000, -0.0008968700000000 ] - [ -0.0003876200000000, -0.0012536200000000, 0.0020134800000000 ] - [ 0.0030627400000000, -0.0022603200000000, 0.0035156900000000 ] - [ 0.0000636000000000, 0.0021386700000000, 0.0004259200000000 ] - [ 0.0110193100000000, -0.0054041000000000, -0.0120479400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0009678200000000, -0.0006355200000000, -0.0005242500000000 ] - [ 0.0012175600000000, 0.0000750300000000, -0.0011535800000000 ] - [ 0.0040377700000000, 0.0009705800000000, -0.0000733300000000 ] - [ -0.0005207000000000, -0.0001204900000000, -0.0006882800000000 ] - [ 0.0008615700000000, 0.0014393100000000, -0.0005667000000000 ] - [ -0.0002908900000000, 0.0001738200000000, -0.0005044800000000 ] - [ 0.0003883000000000, 0.0000376600000000, -0.0000504700000000 ] - [ 0.0000358300000000, 0.0000817700000000, 0.0001330400000000 ] - [ -0.0001018000000000, 0.0000149300000000, -0.0006058300000000 ] - [ 0.0001212000000000, 0.0000008800000000, -0.0004036800000000 ] - [ -0.0005194900000000, 0.0007277500000000, 0.0002636900000000 ] - [ 0.0003395800000000, -0.0000182900000000, -0.0001780500000000 ] - [ 0.0000884000000000, -0.0000446500000000, 0.0002197600000000 ] - [ -0.0023554900000000, -0.0000893700000000, -0.0020206900000000 ] - [ -0.0001133500000000, -0.0001256400000000, 0.0001369500000000 ] - [ -0.0004449400000000, -0.0015817100000000, -0.0026136400000000 ] - [ -0.0015797000000000, -0.0063783700000000, 0.0060570000000000 ] - [ -0.0153531700000000, -0.0002307500000000, 0.0308285400000000 ] - [ -0.0168593600000000, -0.0175612900000000, 0.0501340800000000 ] - [ -0.0027668600000000, -0.0020824600000000, 0.0017705000000000 ] - [ -0.0002272400000000, 0.0006896900000000, -0.0024762700000000 ] - [ 0.0000038000000000, -0.0000557700000000, -0.0011862800000000 ] - [ -0.0035748500000000, 0.0013351100000000, -0.0101672500000000 ] - [ 0.0012326400000000, 0.0007257300000000, -0.0004185500000000 ] - [ 0.0001341800000000, -0.0000471800000000, 0.0021802100000000 ] - [ -0.0000909800000000, 0.0000925800000000, 0.0015178700000000 ] - [ -0.0001068500000000, 0.0008408500000000, 0.0020853300000000 ] - [ -0.0000936600000000, 0.0007080900000000, 0.0025366800000000 ] - [ -0.0001895700000000, 0.0002234500000000, -0.0028493600000000 ] - [ -0.0004016200000000, 0.0001709000000000, -0.0029729900000000 ] - [ -0.0003288000000000, -0.0013894200000000, -0.0025881400000000 ] - [ 0.0002928400000000, -0.0009301300000000, -0.0014796800000000 ] - [ 0.0008391000000000, 0.0001355000000000, -0.0017097000000000 ] - [ 0.0001417300000000, 0.0002644700000000, -0.0022573200000000 ] - [ -0.0005141600000000, -0.0002372700000000, 0.0004999000000000 ] - [ -0.0003463800000000, -0.0028853700000000, 0.0010146100000000 ] - [ 0.0001009100000000, -0.0072127600000000, -0.0026303300000000 ] - [ -0.0005345600000000, -0.0011179800000000, 0.0003407900000000 ] - [ 0.0004246600000000, -0.0017326200000000, -0.0013365200000000 ] - [ -0.0011677300000000, -0.0012715200000000, -0.0020314400000000 ] - [ -0.0006780900000000, -0.0008426300000000, 0.0001400600000000 ] - [ -0.0002809100000000, -0.0002436100000000, 0.0000494900000000 ] - [ 0.0023781000000000, 0.0026763300000000, -0.0026425700000000 ] - [ -0.0006152700000000, 0.0007047700000000, -0.0004650900000000 ] - [ 0.0001302200000000, 0.0001959500000000, -0.0016564400000000 ] - [ 0.0001181800000000, 0.0001160100000000, -0.0018422200000000 ] - [ -0.0032297100000000, 0.0026515200000000, -0.0037054400000000 ] - [ 0.0111355700000000, 0.0033112200000000, -0.0000359400000000 ] - [ -0.0011748700000000, -0.0019042100000000, -0.0023483300000000 ] - [ 0.0017490200000000, -0.0015583800000000, -0.0025950500000000 ] - [ 0.0645968200000000, -0.0874332600000000, 0.1447393000000000 ] - [ 0.0010763100000000, -0.0019595900000000, 0.0016261600000000 ] - [ 0.0018947000000000, 0.0019451800000000, -0.0007422100000000 ] - [ -0.0067170100000000, 0.0029373300000000, -0.0019738400000000 ] - [ -0.0003772200000000, -0.0001666100000000, -0.0002655700000000 ] - [ 0.0006421200000000, -0.0002561800000000, -0.0005883300000000 ] - [ -0.0002621200000000, -0.0013684800000000, -0.0034091100000000 ] - [ 0.0001751000000000, -0.0008302800000000, -0.0022573600000000 ] - [ 0.0020730700000000, -0.0007854100000000, 0.0028612800000000 ] - [ -0.0016794700000000, -0.0028237600000000, 0.0032710300000000 ] - [ 0.0002543400000000, 0.0001406500000000, 0.0013987900000000 ] - [ 0.0002602600000000, -0.0002246800000000, 0.0009752100000000 ] - [ 0.0000305300000000, -0.0010073100000000, -0.0035131900000000 ] - [ -0.0003884600000000, -0.0008221300000000, -0.0023205800000000 ] - [ 0.0017692000000000, -0.0382094000000000, 0.0376430300000000 ] - [ 0.0011615300000000, 0.0005238900000000, -0.0004612700000000 ] - [ 0.0018889600000000, -0.0125501300000000, 0.0083065000000000 ] - [ -0.0008177500000000, -0.0005870700000000, 0.0006892700000000 ] - [ 0.0005853300000000, -0.0001065800000000, 0.0012005800000000 ] - [ -0.0001468900000000, 0.0001136800000000, 0.0010317000000000 ] - [ -0.0001461900000000, 0.0004373700000000, 0.0004731200000000 ] - [ 0.0001535900000000, 0.0004974800000000, 0.0009754400000000 ] - [ -0.0018446100000000, 0.0020437900000000, -0.0006336300000000 ] - [ 0.0008711000000000, 0.0004681400000000, -0.0005175200000000 ] - [ 0.0000882700000000, -0.0001736000000000, -0.0014331300000000 ] - [ 0.0002996900000000, 0.0000631400000000, -0.0019805100000000 ] - [ -0.0002138800000000, 0.0001752500000000, 0.0008811000000000 ] - [ 0.0002861800000000, 0.0002403400000000, 0.0008322800000000 ] - [ -0.0009520900000000, 0.0013179100000000, 0.0040416700000000 ] - [ 0.0003904400000000, 0.0006303200000000, 0.0016073400000000 ] - [ -0.0325694000000000, 0.1658510800000000, -0.2784756700000000 ] - [ 0.0006512600000000, 0.0027951100000000, -0.0032444500000000 ] - [ -0.0078121100000000, -0.0033448600000000, -0.0013622600000000 ] - [ 0.0113722200000000, -0.0046669600000000, -0.0013751400000000 ] - [ -0.0003358200000000, 0.0004932500000000, 0.0012460400000000 ] - [ -0.0007202200000000, 0.0003401200000000, 0.0016611700000000 ] - [ -0.0004542300000000, 0.0004059800000000, 0.0020745200000000 ] - [ -0.0005066500000000, 0.0001141600000000, 0.0012742300000000 ] - [ 0.0209584800000000, -0.0076775200000000, -0.0063971400000000 ] - [ -0.0073444300000000, 0.0000030200000000, -0.0038872100000000 ] - [ -0.0005500300000000, 0.0001391400000000, -0.0019456600000000 ] - [ -0.0004436300000000, 0.0003010000000000, -0.0016650500000000 ] - [ 0.0005552400000000, 0.0007414700000000, 0.0023337500000000 ] - [ 0.0003830300000000, 0.0003282100000000, 0.0016027500000000 ] - [ 0.0005789000000000, 0.0014298500000000, 0.0025488100000000 ] - [ -0.0002685500000000, 0.0016512100000000, 0.0025488700000000 ] - [ -0.0008405200000000, 0.0000628900000000, -0.0018529900000000 ] - [ -0.0003570400000000, 0.0006275000000000, -0.0022523700000000 ] - [ -0.0103320600000000, 0.0002554200000000, 0.0190330300000000 ] - [ 0.0008614400000000, 0.0011216900000000, -0.0006162400000000 ] - [ 0.0002835100000000, -0.0044453200000000, 0.0030660200000000 ] - [ -0.0002260700000000, -0.0009276200000000, 0.0001950800000000 ] - [ -0.0003820500000000, -0.0000398800000000, 0.0016092200000000 ] - [ 0.0000009300000000, -0.0001059300000000, 0.0017098800000000 ] - [ -0.0004038700000000, -0.0009192000000000, -0.0004734900000000 ] - [ 0.0000156300000000, -0.0001920100000000, -0.0008563200000000 ] - [ 0.0010026200000000, -0.0027177800000000, 0.0003003100000000 ] - [ -0.0020760700000000, -0.0028148500000000, -0.0000604300000000 ] - [ -0.0017511000000000, 0.0007298500000000, 0.0031226800000000 ] - [ 0.0018056600000000, 0.0006294200000000, 0.0032012200000000 ] - [ 0.0008368600000000, 0.0009343600000000, 0.0008377200000000 ] - [ -0.0007768100000000, 0.0000075600000000, 0.0003366500000000 ] - [ 0.0029004200000000, 0.0010092900000000, 0.0035110500000000 ] - [ -0.0017475400000000, 0.0003937900000000, 0.0024788600000000 ] - [ -0.0000400500000000, -0.0001219200000000, 0.0022944600000000 ] - [ 0.0001668400000000, 0.0000446300000000, 0.0009083500000000 ] - [ -0.0003139800000000, 0.0007663300000000, -0.0014287600000000 ] - [ -0.0010739700000000, 0.0010676500000000, -0.0013268300000000 ] - [ -0.0007687300000000, 0.0005946600000000, -0.0000578400000000 ] - [ 0.0017313700000000, 0.0027349100000000, 0.0009261600000000 ] - [ -0.0002138800000000, 0.0019608200000000, 0.0020185900000000 ] - [ 0.0002457200000000, 0.0005915000000000, 0.0006975000000000 ] - [ -0.0002779400000000, 0.0004614400000000, 0.0006613100000000 ] - [ -0.0004624000000000, 0.0011436400000000, 0.0012271300000000 ] - [ -0.0006718400000000, -0.0012346600000000, 0.0015696100000000 ] - [ 0.0026902100000000, -0.0016476200000000, 0.0030209100000000 ] - [ 0.0005735700000000, 0.0011754300000000, -0.0001546900000000 ] - [ -0.0091871600000000, 0.0096532600000000, 0.0058285000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007540700000000, 0.0006964700000000, -0.0000082000000000 ] - [ -0.0014362000000000, -0.0000108200000000, 0.0006286200000000 ] - [ -0.0042537500000000, -0.0010484200000000, -0.0004931500000000 ] - [ 0.0003152900000000, 0.0000566200000000, 0.0001524500000000 ] - [ -0.0006456800000000, -0.0013681000000000, 0.0000322300000000 ] - [ 0.0005006900000000, -0.0001119900000000, -0.0000273800000000 ] - [ -0.0001787800000000, -0.0001001400000000, 0.0005841300000000 ] - [ 0.0001749100000000, -0.0001444200000000, 0.0003998200000000 ] - [ 0.0003123700000000, -0.0000776500000000, 0.0000727800000000 ] - [ 0.0000876800000000, -0.0000636400000000, -0.0001300900000000 ] - [ 0.0007231300000000, -0.0006619700000000, 0.0002723300000000 ] - [ -0.0001299200000000, 0.0000792000000000, 0.0007111900000000 ] - [ -0.0003026600000000, -0.0000190600000000, 0.0003106400000000 ] - [ 0.0021631500000000, 0.0000262300000000, 0.0025675200000000 ] - [ -0.0000968800000000, 0.0001895300000000, 0.0003985900000000 ] - [ 0.0002344300000000, 0.0016391500000000, 0.0031554200000000 ] - [ 0.0014619400000000, 0.0059143100000000, -0.0064555200000000 ] - [ 0.0151964400000000, -0.0001873400000000, -0.0313958400000000 ] - [ 0.0185655600000000, 0.0200435200000000, -0.0522908300000000 ] - [ 0.0026284000000000, 0.0025611900000000, -0.0013964100000000 ] - [ 0.0003542000000000, -0.0011665600000000, 0.0028676100000000 ] - [ 0.0001222100000000, -0.0004249600000000, 0.0015812900000000 ] - [ 0.0044290400000000, -0.0006405600000000, 0.0106923300000000 ] - [ -0.0003606900000000, -0.0000264100000000, 0.0009731000000000 ] - [ -0.0000052200000000, 0.0005297200000000, -0.0017939600000000 ] - [ 0.0002153400000000, 0.0003889600000000, -0.0011297800000000 ] - [ 0.0002317100000000, -0.0013210000000000, -0.0024793400000000 ] - [ 0.0002209100000000, -0.0011869300000000, -0.0029260800000000 ] - [ 0.0000612700000000, 0.0002545400000000, 0.0024672400000000 ] - [ 0.0002788200000000, 0.0003069000000000, 0.0025890200000000 ] - [ 0.0002007400000000, 0.0009057800000000, 0.0029843300000000 ] - [ -0.0004185100000000, 0.0004464200000000, 0.0018790800000000 ] - [ 0.0000271500000000, -0.0008403300000000, 0.0011687700000000 ] - [ 0.0007309800000000, -0.0009685900000000, 0.0017159500000000 ] - [ -0.0003541200000000, 0.0009447300000000, -0.0010378000000000 ] - [ -0.0005269400000000, 0.0036127000000000, -0.0015500600000000 ] - [ -0.0009685400000000, 0.0065449200000000, 0.0031764700000000 ] - [ -0.0003358900000000, 0.0004137400000000, 0.0001948000000000 ] - [ -0.0013003900000000, 0.0010378100000000, 0.0007994800000000 ] - [ 0.0003040300000000, 0.0005725400000000, 0.0014940300000000 ] - [ -0.0001874500000000, 0.0015477100000000, 0.0004060700000000 ] - [ -0.0005889600000000, 0.0009516700000000, 0.0004943200000000 ] - [ -0.0015125600000000, -0.0033823200000000, 0.0031833300000000 ] - [ 0.0014835300000000, -0.0014056000000000, 0.0010004600000000 ] - [ -0.0000063400000000, 0.0002875400000000, 0.0012679400000000 ] - [ 0.0000096600000000, 0.0003679400000000, 0.0014534900000000 ] - [ 0.0040934600000000, -0.0019749000000000, 0.0031879400000000 ] - [ -0.0102157600000000, -0.0026381600000000, -0.0004634100000000 ] - [ 0.0008878700000000, 0.0020489800000000, 0.0037592300000000 ] - [ -0.0020229700000000, 0.0016999900000000, 0.0040037300000000 ] - [ -0.0607234600000000, 0.0826157400000000, -0.1428663100000000 ] - [ -0.0014101900000000, 0.0021035500000000, -0.0030447900000000 ] - [ -0.0021895400000000, -0.0020749300000000, 0.0021310200000000 ] - [ 0.0064807000000000, -0.0030548400000000, 0.0033511900000000 ] - [ 0.0006575900000000, 0.0003100200000000, 0.0016732400000000 ] - [ -0.0003584600000000, 0.0004020400000000, 0.0019978200000000 ] - [ 0.0005491800000000, 0.0012319000000000, 0.0020123800000000 ] - [ 0.0001065200000000, 0.0006907800000000, 0.0008562600000000 ] - [ -0.0017955900000000, 0.0006494100000000, -0.0014641000000000 ] - [ 0.0019707500000000, 0.0026882300000000, -0.0018876100000000 ] - [ 0.0000323800000000, 0.0000076000000000, -0.0028069100000000 ] - [ 0.0000216400000000, 0.0003694500000000, -0.0023819000000000 ] - [ -0.0003134700000000, 0.0008617600000000, 0.0021164500000000 ] - [ 0.0001061700000000, 0.0006802200000000, 0.0009187900000000 ] - [ -0.0012142000000000, 0.0376874300000000, -0.0378904400000000 ] - [ -0.0006035500000000, -0.0002326700000000, -0.0002590100000000 ] - [ -0.0020112500000000, 0.0126435000000000, -0.0074473300000000 ] - [ 0.0007178300000000, 0.0005500000000000, 0.0002197500000000 ] - [ -0.0004816300000000, 0.0001346400000000, -0.0003006900000000 ] - [ 0.0002490100000000, -0.0000849600000000, -0.0001323600000000 ] - [ 0.0002507700000000, -0.0004703600000000, -0.0013764800000000 ] - [ -0.0000544000000000, -0.0005310000000000, -0.0018793900000000 ] - [ 0.0019501100000000, -0.0020855700000000, 0.0015410300000000 ] - [ -0.0007720200000000, -0.0004983400000000, 0.0014262500000000 ] - [ 0.0000146700000000, 0.0002025900000000, 0.0005329400000000 ] - [ -0.0001999700000000, -0.0000390700000000, 0.0010811000000000 ] - [ 0.0001138800000000, -0.0002034600000000, -0.0017843900000000 ] - [ -0.0003897100000000, -0.0002697000000000, -0.0017340700000000 ] - [ 0.0008460000000000, -0.0012845200000000, -0.0031358400000000 ] - [ -0.0004895100000000, -0.0005999300000000, -0.0007098000000000 ] - [ 0.0273002200000000, -0.1618266700000000, 0.2777624000000000 ] - [ 0.0002066800000000, -0.0022404200000000, 0.0030431500000000 ] - [ 0.0086303500000000, 0.0027619400000000, 0.0016418300000000 ] - [ -0.0105559400000000, 0.0041123100000000, 0.0016293500000000 ] - [ -0.0005078800000000, 0.0000667000000000, -0.0010358600000000 ] - [ -0.0001270800000000, 0.0002170400000000, -0.0014514600000000 ] - [ -0.0003891100000000, -0.0009709400000000, -0.0022903600000000 ] - [ -0.0003377800000000, -0.0006771600000000, -0.0014890700000000 ] - [ -0.0210758400000000, 0.0077320900000000, 0.0053107200000000 ] - [ 0.0073296100000000, 0.0000449100000000, 0.0029190300000000 ] - [ -0.0002952400000000, 0.0004194100000000, 0.0017373600000000 ] - [ -0.0004012700000000, 0.0002584400000000, 0.0014546500000000 ] - [ 0.0002884900000000, -0.0013021100000000, -0.0025510900000000 ] - [ 0.0004631300000000, -0.0008889800000000, -0.0018197300000000 ] - [ 0.0002675100000000, -0.0008698300000000, -0.0023406700000000 ] - [ 0.0011101200000000, -0.0010890400000000, -0.0023406500000000 ] - [ -0.0000008300000000, -0.0006267700000000, 0.0020715300000000 ] - [ -0.0004882800000000, -0.0011882600000000, 0.0024730100000000 ] - [ 0.0108394500000000, 0.0005531100000000, -0.0207511200000000 ] - [ -0.0005253500000000, -0.0003297400000000, -0.0007507500000000 ] - [ -0.0006165400000000, 0.0036364700000000, -0.0044272700000000 ] - [ -0.0001108200000000, 0.0001421200000000, -0.0015745200000000 ] - [ 0.0000479700000000, 0.0008280700000000, -0.0002310100000000 ] - [ -0.0003380400000000, 0.0008935100000000, -0.0003313700000000 ] - [ 0.0000685000000000, 0.0017109300000000, -0.0009025000000000 ] - [ -0.0003508000000000, 0.0009800700000000, -0.0005182000000000 ] - [ -0.0013324200000000, 0.0019357300000000, 0.0010741200000000 ] - [ 0.0017255800000000, 0.0020228600000000, 0.0014342900000000 ] - [ 0.0021060500000000, 0.0000576400000000, -0.0017570300000000 ] - [ -0.0014839100000000, 0.0001584100000000, -0.0018329500000000 ] - [ -0.0005053500000000, -0.0017197400000000, -0.0022186100000000 ] - [ 0.0011176600000000, -0.0007978100000000, -0.0017218000000000 ] - [ -0.0023509500000000, -0.0007294300000000, -0.0028177600000000 ] - [ 0.0022781000000000, -0.0001144800000000, -0.0017836000000000 ] - [ 0.0005801900000000, -0.0001538100000000, -0.0029985700000000 ] - [ 0.0003754800000000, -0.0003222100000000, -0.0016099700000000 ] - [ -0.0002285500000000, -0.0004926300000000, 0.0007238700000000 ] - [ 0.0005349300000000, -0.0007939400000000, 0.0006231600000000 ] - [ 0.0002313900000000, -0.0008762500000000, 0.0007664400000000 ] - [ -0.0022864100000000, -0.0030304500000000, -0.0002220800000000 ] - [ -0.0003281500000000, -0.0022502300000000, -0.0027294400000000 ] - [ -0.0007892100000000, -0.0008713200000000, -0.0014009500000000 ] - [ -0.0002616500000000, -0.0001865100000000, 0.0000389300000000 ] - [ -0.0000799500000000, -0.0008723500000000, -0.0005294500000000 ] - [ 0.0012203800000000, 0.0009550000000000, -0.0008576900000000 ] - [ -0.0021567500000000, 0.0013626600000000, -0.0023089700000000 ] - [ -0.0002360400000000, -0.0019714700000000, 0.0015283000000000 ] - [ 0.0094573400000000, -0.0103553500000000, -0.0044423300000000 ]- atom: 99 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002154600000000, 0.0000282200000000, -0.0003315300000000 ] - [ -0.0003727000000000, 0.0000757500000000, -0.0001904200000000 ] - [ 0.2346218500000000, 0.0630212400000000, -0.1667145600000000 ] - [ -0.0030044300000000, 0.0000958300000000, 0.0013766000000000 ] - [ 0.0001765800000000, -0.0000214400000000, -0.0001944200000000 ] - [ 0.0000446900000000, 0.0000288000000000, -0.0002938500000000 ] - [ 0.0005346700000000, -0.0000286100000000, 0.0001761300000000 ] - [ -0.0003103000000000, -0.0001332100000000, 0.0003195800000000 ] - [ 0.0002793000000000, -0.0002241600000000, -0.0003144500000000 ] - [ -0.0000910600000000, 0.0000445600000000, -0.0002865200000000 ] - [ 0.0002543800000000, 0.0000278000000000, 0.0002366700000000 ] - [ -0.0000582600000000, 0.0000050400000000, 0.0003269800000000 ] - [ -0.0036012700000000, -0.0006269000000000, -0.0021590900000000 ] - [ -0.0074561900000000, 0.0006438200000000, -0.0104658200000000 ] - [ -0.0003984000000000, 0.0000442200000000, 0.0002598100000000 ] - [ 0.0000600800000000, 0.0001371900000000, 0.0005058100000000 ] - [ -0.0011798300000000, 0.0015064100000000, -0.0032822600000000 ] - [ -0.0014012900000000, 0.0000031600000000, 0.0010588000000000 ] - [ 0.0234399000000000, -0.0017267500000000, -0.0080785000000000 ] - [ -0.0025109800000000, 0.0005198000000000, -0.0001764100000000 ] - [ 0.0004092900000000, -0.0002794700000000, 0.0003003900000000 ] - [ -0.0002304000000000, -0.0002270700000000, 0.0002663300000000 ] - [ 0.0010805700000000, 0.0002136800000000, 0.0005685400000000 ] - [ -0.0001114400000000, 0.0004410000000000, 0.0003904500000000 ] - [ 0.0023190600000000, 0.0006873000000000, 0.0001711900000000 ] - [ -0.0013123100000000, -0.0002048100000000, 0.0002267400000000 ] - [ 0.0003888100000000, -0.0001215700000000, -0.0006602200000000 ] - [ -0.0004739400000000, -0.0006560100000000, 0.0003960800000000 ] - [ 0.0011868400000000, -0.0043008500000000, 0.0047892200000000 ] - [ 0.0001882100000000, 0.0041181700000000, -0.0045299900000000 ] - [ 0.0011690500000000, -0.0004442300000000, 0.0000278800000000 ] - [ -0.0013836300000000, 0.0000646800000000, 0.0005595000000000 ] - [ 0.0001003500000000, -0.0011260500000000, 0.0005626300000000 ] - [ 0.0003386500000000, 0.0003026900000000, -0.0006796300000000 ] - [ -0.0002817900000000, -0.0000560600000000, -0.0007409100000000 ] - [ -0.0006603700000000, 0.0006134700000000, -0.0000443000000000 ] - [ 0.0230960000000000, 0.0126543200000000, -0.0011471500000000 ] - [ -0.0040977200000000, 0.0000478100000000, -0.0001697700000000 ] - [ 0.0003686700000000, 0.0063562100000000, 0.0016373800000000 ] - [ -0.0026415500000000, -0.0053832200000000, -0.0024235300000000 ] - [ -0.0001716000000000, 0.0004342100000000, 0.0002391700000000 ] - [ -0.0006959800000000, 0.0002946400000000, 0.0003005600000000 ] - [ 0.0035044000000000, 0.0000723500000000, -0.0005972700000000 ] - [ -0.0012910500000000, -0.0008029400000000, 0.0006229000000000 ] - [ 0.0004143800000000, 0.0005752700000000, 0.0001926100000000 ] - [ -0.0003412300000000, 0.0000066300000000, -0.0006275500000000 ] - [ 0.0003367600000000, 0.0004329700000000, -0.0003177700000000 ] - [ 0.0001444300000000, 0.0001965300000000, -0.0000468300000000 ] - [ -0.0004662900000000, 0.0007502300000000, 0.0017164800000000 ] - [ 0.0003116700000000, -0.0005742000000000, -0.0000679200000000 ] - [ 0.0040230600000000, -0.0025822900000000, 0.0007900300000000 ] - [ -0.0016217900000000, 0.0006314400000000, -0.0011244300000000 ] - [ -0.0040465800000000, -0.0040477600000000, 0.0043663200000000 ] - [ -0.0038185300000000, 0.0012069900000000, 0.0007777700000000 ] - [ 0.0003930700000000, 0.0000471800000000, 0.0008144600000000 ] - [ -0.0001172800000000, 0.0000788500000000, 0.0006242500000000 ] - [ 0.0031660900000000, 0.0000359300000000, 0.0000548100000000 ] - [ -0.0022997200000000, -0.0001385000000000, -0.0012808500000000 ] - [ 0.0003383800000000, 0.0031780500000000, -0.0018922800000000 ] - [ -0.0035701100000000, -0.0028532700000000, 0.0064018900000000 ] - [ 0.0011537200000000, 0.0001364700000000, -0.0005409200000000 ] - [ -0.0007438400000000, -0.0001066500000000, -0.0007323700000000 ] - [ 0.0031364000000000, 0.0003522900000000, -0.0009574000000000 ] - [ -0.0031519900000000, -0.0006783300000000, -0.0010824700000000 ] - [ -0.0000811500000000, 0.0010895300000000, -0.0012726400000000 ] - [ 0.0006767600000000, 0.0000623300000000, -0.0003176000000000 ] - [ -0.0000907100000000, -0.0087822800000000, -0.0026020900000000 ] - [ 0.0029144600000000, 0.0004086700000000, -0.0001460800000000 ] - [ -0.0002162300000000, 0.0000183800000000, 0.0003838300000000 ] - [ 0.0003108600000000, 0.0000212900000000, 0.0004800300000000 ] - [ 0.0012994800000000, -0.0016206100000000, -0.0010365300000000 ] - [ -0.0015310200000000, 0.0012584000000000, 0.0003061200000000 ] - [ -0.0040344000000000, -0.0047860900000000, 0.0019787800000000 ] - [ 0.0034991000000000, 0.0002277800000000, -0.0003298500000000 ] - [ 0.0004993100000000, 0.0002651300000000, -0.0001835400000000 ] - [ -0.0002970700000000, -0.0000681100000000, -0.0008182800000000 ] - [ -0.0020981700000000, 0.0012508000000000, -0.0010699400000000 ] - [ 0.0018851100000000, -0.0012184100000000, 0.0001304100000000 ] - [ -0.0006483300000000, 0.0000842700000000, 0.0005714300000000 ] - [ 0.0005237800000000, -0.0001309600000000, 0.0000887900000000 ] - [ -0.0015627000000000, -0.0001475500000000, -0.0107012700000000 ] - [ 0.0018308600000000, -0.0003277100000000, 0.0005914800000000 ] - [ 0.0067982500000000, 0.0106620500000000, 0.0095072400000000 ] - [ 0.0019929400000000, -0.0003854400000000, -0.0002952300000000 ] - [ -0.0004078300000000, 0.0001904900000000, -0.0001089000000000 ] - [ -0.0004274800000000, 0.0003575500000000, 0.0002748500000000 ] - [ -0.0011281500000000, -0.0004829500000000, -0.0005556800000000 ] - [ 0.0002712300000000, -0.0003332000000000, -0.0000515500000000 ] - [ -0.0020233700000000, -0.0001143000000000, 0.0003752300000000 ] - [ 0.0011061100000000, 0.0000101800000000, -0.0007201700000000 ] - [ -0.0011330100000000, 0.0000143700000000, 0.0001285700000000 ] - [ 0.0002227400000000, 0.0005684300000000, -0.0002887000000000 ] - [ -0.0012093000000000, -0.0012239300000000, 0.0005608900000000 ] - [ 0.0024674300000000, 0.0013475500000000, -0.0010541900000000 ] - [ -0.0003268300000000, 0.0002569000000000, -0.0015357700000000 ] - [ 0.0010230400000000, 0.0002121900000000, 0.0020242700000000 ] - [ 0.0001803900000000, -0.0010694900000000, 0.0012761200000000 ] - [ -0.0009931600000000, 0.0011674300000000, -0.0017896500000000 ] - [ -0.3032724400000000, -0.0794139500000000, 0.1896982800000000 ] - [ 0.0040726300000000, 0.0002850400000000, -0.0005740200000000 ] - [ -0.0004168000000000, -0.0002326200000000, -0.0008262600000000 ] - [ 0.0000632300000000, -0.0004125800000000, -0.0007529600000000 ] - [ -0.0003726200000000, 0.0005554400000000, 0.0005233400000000 ] - [ 0.0000843200000000, 0.0004518800000000, 0.0008589900000000 ] - [ -0.0011712000000000, -0.0000146800000000, -0.0005609800000000 ] - [ 0.0005670900000000, 0.0006111400000000, -0.0006946600000000 ] - [ -0.0002990700000000, -0.0003967600000000, 0.0008558000000000 ] - [ 0.0000432700000000, -0.0002539000000000, 0.0004347300000000 ] - [ 0.0139809800000000, -0.0009061900000000, -0.0132576200000000 ] - [ 0.0138486000000000, 0.0012871900000000, 0.0139914700000000 ] - [ -0.0003450500000000, -0.0003885200000000, -0.0007066300000000 ] - [ 0.0007163600000000, -0.0004774900000000, -0.0007324100000000 ] - [ -0.0000433800000000, -0.0001911100000000, -0.0000016300000000 ] - [ 0.0005650500000000, 0.0004375100000000, 0.0005526500000000 ] - [ -0.0009871300000000, -0.0007247000000000, 0.0004042600000000 ] - [ 0.0014108400000000, 0.0001760800000000, -0.0006773800000000 ] - [ -0.0007172400000000, 0.0002761200000000, -0.0002997600000000 ] - [ 0.0001180700000000, 0.0000669700000000, -0.0003356800000000 ] - [ 0.0021330900000000, -0.0035523000000000, 0.0011824300000000 ] - [ 0.0087446800000000, 0.0140440200000000, -0.0009923000000000 ] - [ -0.0057200500000000, -0.0036749700000000, -0.0037248700000000 ] - [ 0.0027690800000000, 0.0008646800000000, 0.0002511200000000 ] - [ -0.0002473600000000, 0.0002163100000000, 0.0003922600000000 ] - [ -0.0002929900000000, 0.0000793000000000, 0.0002913500000000 ] - [ -0.0004272000000000, 0.0017856800000000, -0.0007214700000000 ] - [ 0.0017141200000000, -0.0008040700000000, 0.0009178700000000 ] - [ 0.0004520800000000, -0.0004455700000000, 0.0017051600000000 ] - [ 0.0004551900000000, -0.0007974900000000, 0.0000919200000000 ]- atom: 99 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004234000000000, 0.0000350000000000, -0.0002025200000000 ] - [ 0.0001611500000000, -0.0000133500000000, -0.0003408900000000 ] - [ -0.2242485000000000, -0.0585701400000000, 0.1535871300000000 ] - [ 0.0028134400000000, -0.0001590400000000, -0.0019223200000000 ] - [ 0.0000327300000000, 0.0000837600000000, -0.0003383400000000 ] - [ 0.0001657800000000, 0.0000338600000000, -0.0002391500000000 ] - [ -0.0003233600000000, -0.0000362500000000, 0.0003564000000000 ] - [ 0.0005198000000000, 0.0000713100000000, 0.0002141700000000 ] - [ -0.0000721100000000, 0.0001624900000000, -0.0002202600000000 ] - [ 0.0003013500000000, -0.0001068100000000, -0.0002463400000000 ] - [ -0.0000447900000000, 0.0000345700000000, 0.0002974800000000 ] - [ 0.0002676400000000, 0.0000579800000000, 0.0002070600000000 ] - [ 0.0033906500000000, 0.0005726000000000, 0.0027412400000000 ] - [ 0.0072221700000000, -0.0006765900000000, 0.0110890900000000 ] - [ 0.0001881600000000, 0.0000186600000000, 0.0002740600000000 ] - [ -0.0002691700000000, -0.0000735400000000, 0.0000311700000000 ] - [ 0.0010582200000000, -0.0019764700000000, 0.0028744600000000 ] - [ 0.0012489600000000, -0.0004806600000000, -0.0014531200000000 ] - [ -0.0234546000000000, 0.0020838100000000, 0.0080567000000000 ] - [ 0.0023740400000000, -0.0000395700000000, 0.0005617600000000 ] - [ -0.0002846100000000, -0.0002042000000000, 0.0000915200000000 ] - [ 0.0003576400000000, -0.0002552400000000, 0.0001265300000000 ] - [ -0.0002120800000000, 0.0004914200000000, -0.0000222100000000 ] - [ 0.0009812400000000, 0.0002641600000000, 0.0001501900000000 ] - [ -0.0022077800000000, -0.0002176200000000, 0.0002247100000000 ] - [ 0.0014406000000000, 0.0006883900000000, 0.0001602700000000 ] - [ -0.0002594000000000, -0.0003645400000000, 0.0002703900000000 ] - [ 0.0005982300000000, 0.0001741600000000, -0.0007884400000000 ] - [ -0.0013243800000000, 0.0048112200000000, -0.0052030700000000 ] - [ -0.0003226100000000, -0.0036677800000000, 0.0041671200000000 ] - [ -0.0013005200000000, -0.0000366900000000, 0.0003675800000000 ] - [ 0.0012648900000000, -0.0005491000000000, -0.0001667900000000 ] - [ 0.0007657500000000, 0.0004167000000000, -0.0010957300000000 ] - [ 0.0005277500000000, -0.0010115300000000, 0.0001351000000000 ] - [ -0.0005855700000000, 0.0007588600000000, 0.0001981900000000 ] - [ -0.0002099200000000, 0.0000945000000000, -0.0004938700000000 ] - [ -0.0237190500000000, -0.0130787100000000, 0.0016364600000000 ] - [ 0.0032222800000000, -0.0007531000000000, 0.0007114100000000 ] - [ -0.0012516700000000, -0.0070712400000000, -0.0021330500000000 ] - [ 0.0017663800000000, 0.0047194900000000, 0.0018715400000000 ] - [ -0.0006968700000000, 0.0002709400000000, 0.0003020200000000 ] - [ -0.0001725500000000, 0.0004103600000000, 0.0002396200000000 ] - [ -0.0026180800000000, -0.0007782300000000, 0.0011294700000000 ] - [ 0.0021540700000000, 0.0000953600000000, -0.0000801100000000 ] - [ -0.0002870600000000, -0.0000958200000000, -0.0005844700000000 ] - [ 0.0004672000000000, 0.0004770000000000, 0.0002372900000000 ] - [ 0.0005355100000000, 0.0002702800000000, -0.0002194700000000 ] - [ 0.0007178000000000, 0.0005067400000000, -0.0004891900000000 ] - [ 0.0001861000000000, -0.0006103400000000, -0.0003159000000000 ] - [ -0.0006010900000000, 0.0007227800000000, 0.0014807300000000 ] - [ -0.0042838800000000, 0.0027020300000000, -0.0021484000000000 ] - [ 0.0013314300000000, -0.0004856500000000, -0.0002822100000000 ] - [ 0.0037434600000000, 0.0038882300000000, -0.0029548800000000 ] - [ 0.0034964700000000, -0.0013588700000000, 0.0006166900000000 ] - [ -0.0001091800000000, 0.0000928100000000, 0.0005865200000000 ] - [ 0.0003995900000000, 0.0000615900000000, 0.0007783700000000 ] - [ -0.0029083000000000, -0.0001848300000000, -0.0014746800000000 ] - [ 0.0025943300000000, 0.0000007400000000, -0.0001138600000000 ] - [ 0.0000039400000000, -0.0032852700000000, 0.0032660100000000 ] - [ 0.0038451300000000, 0.0027082200000000, -0.0050134200000000 ] - [ -0.0008691500000000, 0.0000025800000000, -0.0008587200000000 ] - [ 0.0010248100000000, 0.0002465100000000, -0.0006709200000000 ] - [ -0.0034194900000000, -0.0005011100000000, -0.0004432900000000 ] - [ 0.0028817600000000, 0.0005419900000000, -0.0003123600000000 ] - [ 0.0006240100000000, -0.0008032400000000, 0.0005556700000000 ] - [ -0.0001360200000000, 0.0002155500000000, -0.0003852000000000 ] - [ 0.0000520300000000, 0.0087549200000000, 0.0035064200000000 ] - [ -0.0030054500000000, -0.0004385000000000, 0.0010448000000000 ] - [ 0.0003164900000000, 0.0000131300000000, 0.0005167400000000 ] - [ -0.0002098300000000, 0.0000095900000000, 0.0004200900000000 ] - [ -0.0012069400000000, 0.0015975800000000, 0.0001343200000000 ] - [ 0.0016428600000000, -0.0012977800000000, -0.0012074500000000 ] - [ 0.0040772200000000, 0.0048395400000000, -0.0010810600000000 ] - [ -0.0033980500000000, -0.0002576400000000, 0.0012368300000000 ] - [ -0.0003981900000000, -0.0002316300000000, -0.0007159200000000 ] - [ 0.0003981100000000, 0.0000976300000000, -0.0000841000000000 ] - [ 0.0020046100000000, -0.0012838200000000, 0.0001653900000000 ] - [ -0.0019930700000000, 0.0011978400000000, -0.0010332600000000 ] - [ 0.0005526800000000, -0.0000559700000000, 0.0003256300000000 ] - [ -0.0006273100000000, 0.0001613000000000, 0.0008125300000000 ] - [ 0.0024801000000000, 0.0006965400000000, 0.0104674300000000 ] - [ -0.0009819300000000, 0.0008865900000000, -0.0007971700000000 ] - [ -0.0059107400000000, -0.0111085500000000, -0.0091397300000000 ] - [ -0.0011367400000000, -0.0001709700000000, 0.0005119000000000 ] - [ -0.0004364400000000, 0.0003727000000000, 0.0003230000000000 ] - [ -0.0004154100000000, 0.0002047800000000, -0.0000623300000000 ] - [ 0.0002875300000000, -0.0000760900000000, 0.0003461200000000 ] - [ -0.0011165600000000, -0.0002303500000000, -0.0001642800000000 ] - [ 0.0019076200000000, 0.0001435100000000, -0.0012785700000000 ] - [ -0.0011963000000000, 0.0000214900000000, -0.0001809900000000 ] - [ 0.0002895100000000, 0.0005534400000000, -0.0003457900000000 ] - [ -0.0010653600000000, -0.0000051000000000, 0.0000756300000000 ] - [ 0.0020604500000000, 0.0006666700000000, -0.0007791200000000 ] - [ -0.0016341300000000, -0.0019200400000000, 0.0008426000000000 ] - [ 0.0011730900000000, 0.0003042500000000, 0.0017553700000000 ] - [ -0.0001821000000000, 0.0003497500000000, -0.0018309400000000 ] - [ -0.0010393000000000, 0.0005075200000000, -0.0010613000000000 ] - [ 0.0001582200000000, -0.0017317400000000, 0.0020099300000000 ] - [ 0.2929570100000000, 0.0755427100000000, -0.1779126200000000 ] - [ -0.0037514000000000, 0.0005034900000000, -0.0008034300000000 ] - [ 0.0000817400000000, -0.0005546400000000, -0.0005526600000000 ] - [ -0.0003993300000000, -0.0003759100000000, -0.0006252200000000 ] - [ 0.0000362500000000, 0.0002367000000000, 0.0008526300000000 ] - [ -0.0004181100000000, 0.0003359800000000, 0.0005192800000000 ] - [ 0.0008370500000000, 0.0008076900000000, -0.0008126400000000 ] - [ -0.0009017500000000, 0.0001775900000000, -0.0006822500000000 ] - [ -0.0000370700000000, -0.0003902200000000, 0.0005207100000000 ] - [ -0.0003770000000000, -0.0005340600000000, 0.0009419800000000 ] - [ -0.0136309500000000, 0.0016924900000000, 0.0145421300000000 ] - [ -0.0137680700000000, -0.0005350800000000, -0.0129000400000000 ] - [ 0.0006786200000000, -0.0004005100000000, -0.0006723500000000 ] - [ -0.0003811800000000, -0.0003098500000000, -0.0006460600000000 ] - [ 0.0005834200000000, 0.0004704400000000, 0.0007035000000000 ] - [ -0.0000232900000000, -0.0001618900000000, 0.0001455300000000 ] - [ 0.0015274100000000, 0.0004475800000000, -0.0011019100000000 ] - [ -0.0008700200000000, -0.0004558400000000, -0.0000282300000000 ] - [ 0.0001735700000000, 0.0000044700000000, -0.0004050400000000 ] - [ -0.0006579300000000, 0.0002115100000000, -0.0003677700000000 ] - [ -0.0026487900000000, 0.0032221400000000, -0.0004794200000000 ] - [ -0.0093820500000000, -0.0145013500000000, 0.0016815500000000 ] - [ 0.0051508800000000, 0.0034111800000000, 0.0030290000000000 ] - [ -0.0033218300000000, -0.0011523000000000, -0.0009580200000000 ] - [ -0.0002948100000000, 0.0000631700000000, 0.0003118800000000 ] - [ -0.0002484700000000, 0.0001993200000000, 0.0004105800000000 ] - [ 0.0009694900000000, -0.0020484600000000, 0.0014234300000000 ] - [ -0.0011602100000000, 0.0005231000000000, -0.0002044200000000 ] - [ -0.0001160200000000, -0.0003447000000000, -0.0003221200000000 ] - [ -0.0001131000000000, 0.0000035000000000, 0.0012783500000000 ]- atom: 99 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000484100000000, 0.0000927500000000, -0.0004788000000000 ] - [ -0.0000238400000000, 0.0000618000000000, -0.0003806800000000 ] - [ 0.0620250700000000, 0.0461322400000000, -0.0390200200000000 ] - [ -0.0000965700000000, 0.0004175400000000, -0.0002683500000000 ] - [ 0.0000444200000000, -0.0000298900000000, -0.0002598000000000 ] - [ 0.0001869500000000, 0.0000006100000000, -0.0002194400000000 ] - [ 0.0001180700000000, -0.0011816700000000, 0.0003651700000000 ] - [ -0.0000071100000000, -0.0004697300000000, 0.0002659500000000 ] - [ -0.0000250400000000, -0.0008595700000000, -0.0003139800000000 ] - [ 0.0001316300000000, -0.0005296800000000, -0.0002690000000000 ] - [ 0.0000940600000000, -0.0000322400000000, 0.0002336300000000 ] - [ 0.0000631700000000, -0.0000125900000000, 0.0002421500000000 ] - [ -0.0006023800000000, 0.0003365500000000, 0.0002058700000000 ] - [ 0.0034033600000000, 0.0077189800000000, 0.0024659300000000 ] - [ -0.0003529000000000, 0.0000963900000000, 0.0002193200000000 ] - [ -0.0001661800000000, 0.0000977800000000, 0.0001910500000000 ] - [ -0.0013031000000000, 0.0030020500000000, -0.0031922600000000 ] - [ -0.0001317100000000, 0.0011541300000000, -0.0016743800000000 ] - [ 0.0070226700000000, 0.0405446300000000, 0.0192906200000000 ] - [ 0.0001524600000000, 0.0023175400000000, 0.0005654900000000 ] - [ -0.0005288700000000, -0.0014061400000000, -0.0010701100000000 ] - [ 0.0000366600000000, -0.0006887700000000, -0.0002547400000000 ] - [ 0.0004075100000000, 0.0007380300000000, -0.0000070900000000 ] - [ 0.0003994300000000, 0.0006218200000000, 0.0001263900000000 ] - [ -0.0023433300000000, -0.0052602100000000, 0.0013213400000000 ] - [ 0.0007798700000000, -0.0019428900000000, 0.0001349300000000 ] - [ -0.0000394900000000, -0.0018335200000000, 0.0013446000000000 ] - [ -0.0002879900000000, -0.0016263700000000, 0.0010062100000000 ] - [ -0.0005838700000000, 0.0013360900000000, 0.0006227500000000 ] - [ 0.0006351700000000, 0.0011551700000000, 0.0002339700000000 ] - [ -0.0003069800000000, 0.0007150100000000, 0.0006840300000000 ] - [ -0.0001174400000000, 0.0002153800000000, 0.0003936400000000 ] - [ -0.0007421800000000, -0.0025311800000000, 0.0018334600000000 ] - [ 0.0018100300000000, -0.0021651700000000, 0.0011965000000000 ] - [ -0.0005652200000000, -0.0004674300000000, -0.0008289500000000 ] - [ -0.0003444600000000, -0.0000638300000000, -0.0007288800000000 ] - [ 0.0004543400000000, 0.0663535400000000, 0.0097374500000000 ] - [ 0.0006392400000000, 0.0018008000000000, -0.0001938100000000 ] - [ 0.0055757200000000, 0.0022414100000000, -0.0032338100000000 ] - [ -0.0031287400000000, 0.0023262400000000, -0.0033525300000000 ] - [ -0.0004486400000000, -0.0000243600000000, 0.0000791700000000 ] - [ -0.0004628100000000, 0.0000300600000000, 0.0001192800000000 ] - [ 0.0001442900000000, -0.0078271800000000, 0.0024485400000000 ] - [ 0.0010281000000000, -0.0022690900000000, 0.0010150000000000 ] - [ 0.0014565800000000, -0.0016242500000000, -0.0004528200000000 ] - [ -0.0006124700000000, -0.0015782900000000, -0.0004534700000000 ] - [ 0.0005258600000000, 0.0008782600000000, -0.0001388300000000 ] - [ 0.0003285900000000, 0.0008314600000000, -0.0002446200000000 ] - [ -0.0000806500000000, 0.0005713800000000, 0.0007181100000000 ] - [ -0.0004778600000000, 0.0006192800000000, 0.0007300700000000 ] - [ -0.0007260900000000, 0.0016331000000000, -0.0009020500000000 ] - [ -0.0003990100000000, 0.0011552000000000, -0.0012894000000000 ] - [ -0.0061772300000000, -0.0028695200000000, 0.0022406500000000 ] - [ 0.0113148700000000, 0.0019761300000000, 0.0014568200000000 ] - [ 0.0001516600000000, -0.0006217900000000, 0.0003085200000000 ] - [ 0.0000144400000000, -0.0005748000000000, 0.0002642800000000 ] - [ -0.0058546200000000, -0.0040123000000000, -0.0076532000000000 ] - [ 0.0007226800000000, -0.0005586900000000, -0.0013539000000000 ] - [ 0.0091048000000000, -0.0020105200000000, 0.0023885700000000 ] - [ -0.0032094100000000, -0.0030616800000000, 0.0064628200000000 ] - [ -0.0006745100000000, -0.0015555600000000, -0.0005186000000000 ] - [ -0.0001445500000000, -0.0008095500000000, -0.0003898900000000 ] - [ -0.0005650800000000, 0.0001828400000000, 0.0033385700000000 ] - [ -0.0000502900000000, 0.0004009900000000, 0.0000140500000000 ] - [ 0.0002692000000000, -0.0003953100000000, 0.0001058900000000 ] - [ 0.0001156600000000, -0.0003542000000000, -0.0000331900000000 ] - [ -0.0148920600000000, 0.0181751900000000, 0.0094925900000000 ] - [ 0.0028338700000000, 0.0002005700000000, -0.0000623500000000 ] - [ 0.0000492100000000, 0.0007605200000000, 0.0007484500000000 ] - [ 0.0001318100000000, 0.0004195800000000, 0.0006260000000000 ] - [ -0.0014132300000000, 0.0001885800000000, 0.0003611400000000 ] - [ 0.0030420500000000, 0.0009126500000000, 0.0011686000000000 ] - [ -0.0046768500000000, 0.0167271200000000, -0.0050644200000000 ] - [ 0.0022267800000000, 0.0005300200000000, -0.0007032700000000 ] - [ 0.0002352300000000, 0.0010105500000000, -0.0005460400000000 ] - [ 0.0002327300000000, 0.0012060900000000, -0.0001954800000000 ] - [ 0.0007950300000000, 0.0000481100000000, -0.0017648400000000 ] - [ -0.0004071800000000, -0.0002786500000000, -0.0010459200000000 ] - [ 0.0000986800000000, -0.0005695700000000, 0.0005495700000000 ] - [ -0.0000788000000000, -0.0003302100000000, 0.0004566900000000 ] - [ 0.0003061800000000, -0.0041101800000000, -0.0002493500000000 ] - [ 0.0010434800000000, -0.0012143400000000, 0.0006168100000000 ] - [ 0.0095487600000000, 0.0046798500000000, 0.0101500200000000 ] - [ -0.0022056700000000, -0.0028205200000000, 0.0016815700000000 ] - [ -0.0005320800000000, 0.0009965900000000, 0.0005409000000000 ] - [ -0.0000628700000000, 0.0011924700000000, 0.0006057300000000 ] - [ -0.0007516600000000, 0.0030358600000000, 0.0039244300000000 ] - [ -0.0005514700000000, 0.0004477600000000, 0.0004294200000000 ] - [ -0.0000175000000000, -0.0015689500000000, -0.0003686500000000 ] - [ 0.0001092000000000, -0.0008493600000000, -0.0002144300000000 ] - [ 0.0001492200000000, 0.0026809600000000, -0.0014162200000000 ] - [ -0.0003244700000000, 0.0014326000000000, -0.0006909100000000 ] - [ -0.0000403200000000, -0.0013691000000000, -0.0014335200000000 ] - [ 0.0003738900000000, -0.0007991800000000, -0.0005049100000000 ] - [ 0.0004529700000000, -0.0004736000000000, -0.0001200700000000 ] - [ 0.0004796700000000, -0.0002617900000000, -0.0002221700000000 ] - [ -0.0033322300000000, 0.0020476500000000, -0.0022166500000000 ] - [ -0.0000190400000000, 0.0020503700000000, -0.0023071800000000 ] - [ -0.0759739000000000, -0.2122917000000000, -0.0199415900000000 ] - [ 0.0000534400000000, -0.0016559400000000, -0.0011193300000000 ] - [ -0.0000064500000000, -0.0003922000000000, -0.0002763100000000 ] - [ -0.0001855500000000, -0.0004302800000000, -0.0005890100000000 ] - [ -0.0003243100000000, 0.0027611700000000, -0.0000425300000000 ] - [ -0.0002271200000000, 0.0022676800000000, 0.0003498900000000 ] - [ 0.0002430400000000, 0.0048295900000000, -0.0003376900000000 ] - [ -0.0003836500000000, 0.0023449600000000, -0.0004044100000000 ] - [ -0.0001696900000000, -0.0003700700000000, 0.0002942800000000 ] - [ -0.0000278900000000, -0.0003379900000000, 0.0004212500000000 ] - [ 0.0010117100000000, -0.0050103500000000, -0.0000271300000000 ] - [ -0.0010860300000000, -0.0050178800000000, 0.0001315800000000 ] - [ 0.0001616100000000, -0.0004251000000000, -0.0006227900000000 ] - [ 0.0002508400000000, -0.0003754200000000, -0.0005162600000000 ] - [ 0.0001586500000000, -0.0001799600000000, 0.0003529100000000 ] - [ 0.0003122100000000, -0.0000948300000000, 0.0003731700000000 ] - [ -0.0004027600000000, 0.0020965200000000, -0.0031130000000000 ] - [ 0.0005640400000000, 0.0001629400000000, -0.0012396000000000 ] - [ -0.0003376500000000, 0.0007848600000000, -0.0003887300000000 ] - [ -0.0003638100000000, 0.0005143300000000, -0.0003907400000000 ] - [ -0.0044106900000000, -0.0003767800000000, 0.0013206900000000 ] - [ 0.0119616100000000, 0.0090697000000000, -0.0016399100000000 ] - [ -0.0012716700000000, 0.0168944100000000, 0.0175610900000000 ] - [ 0.0000206900000000, -0.0006979900000000, 0.0004981500000000 ] - [ -0.0003471300000000, 0.0005452700000000, 0.0007142500000000 ] - [ -0.0003645600000000, 0.0005093700000000, 0.0007203500000000 ] - [ 0.0027962000000000, 0.0038004600000000, -0.0005869700000000 ] - [ -0.0028653800000000, 0.0013921900000000, -0.0020609800000000 ] - [ 0.0005684900000000, -0.0004610300000000, 0.0019319900000000 ] - [ 0.0002180500000000, -0.0004607200000000, 0.0012075800000000 ]- atom: 99 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002577000000000, -0.0000300300000000, -0.0000563100000000 ] - [ -0.0001841100000000, 0.0000009000000000, -0.0001546300000000 ] - [ -0.0635003400000000, -0.0484000700000000, 0.0396083300000000 ] - [ -0.0001189200000000, -0.0004801400000000, -0.0002536900000000 ] - [ 0.0001649800000000, 0.0000922500000000, -0.0002750200000000 ] - [ 0.0000214300000000, 0.0000616300000000, -0.0003155300000000 ] - [ 0.0000887700000000, 0.0011208000000000, 0.0001717700000000 ] - [ 0.0002177900000000, 0.0004073000000000, 0.0002692900000000 ] - [ 0.0002370200000000, 0.0007983600000000, -0.0002168500000000 ] - [ 0.0000763600000000, 0.0004667600000000, -0.0002627800000000 ] - [ 0.0001155300000000, 0.0000943200000000, 0.0002989100000000 ] - [ 0.0001476200000000, 0.0000748800000000, 0.0002901400000000 ] - [ 0.0004144700000000, -0.0003905900000000, 0.0003610000000000 ] - [ -0.0037234200000000, -0.0077793800000000, -0.0019811500000000 ] - [ 0.0001430700000000, -0.0000336700000000, 0.0003130800000000 ] - [ -0.0000441600000000, -0.0000352600000000, 0.0003409400000000 ] - [ 0.0011823400000000, -0.0034857900000000, 0.0028128200000000 ] - [ 0.0000042000000000, -0.0016372700000000, 0.0012776400000000 ] - [ -0.0071586600000000, -0.0392822800000000, -0.0171958100000000 ] - [ -0.0002703800000000, -0.0018289900000000, -0.0001623900000000 ] - [ 0.0006566200000000, 0.0009259700000000, 0.0014644100000000 ] - [ 0.0000889400000000, 0.0002057300000000, 0.0006444700000000 ] - [ 0.0004591400000000, -0.0000376700000000, 0.0005429900000000 ] - [ 0.0004699200000000, 0.0000786700000000, 0.0004086700000000 ] - [ 0.0024835100000000, 0.0057616900000000, -0.0009354200000000 ] - [ -0.0006557500000000, 0.0024297900000000, 0.0002586700000000 ] - [ 0.0001617300000000, 0.0013550000000000, -0.0017460800000000 ] - [ 0.0004185900000000, 0.0011458200000000, -0.0014062600000000 ] - [ 0.0004426000000000, -0.0008062200000000, -0.0010611200000000 ] - [ -0.0007559200000000, -0.0006502000000000, -0.0006485600000000 ] - [ 0.0001766300000000, -0.0011958100000000, -0.0002993500000000 ] - [ -0.0000067000000000, -0.0006978400000000, -0.0000126200000000 ] - [ 0.0016028000000000, 0.0018344600000000, -0.0023607700000000 ] - [ -0.0009333000000000, 0.0014680100000000, -0.0017286600000000 ] - [ -0.0003048600000000, 0.0011757600000000, 0.0002873900000000 ] - [ -0.0005228000000000, 0.0007711100000000, 0.0001845100000000 ] - [ -0.0022695100000000, -0.0728731600000000, -0.0098740100000000 ] - [ -0.0015036400000000, -0.0025268800000000, 0.0007480800000000 ] - [ -0.0064826700000000, -0.0030226100000000, 0.0027154500000000 ] - [ 0.0022762900000000, -0.0030742300000000, 0.0028393300000000 ] - [ -0.0004195600000000, 0.0007319400000000, 0.0004573300000000 ] - [ -0.0004053800000000, 0.0006779700000000, 0.0004168100000000 ] - [ 0.0007313300000000, 0.0071034800000000, -0.0019129600000000 ] - [ -0.0001547900000000, 0.0015712900000000, -0.0004710700000000 ] - [ -0.0013413000000000, 0.0021043700000000, 0.0000644300000000 ] - [ 0.0007432700000000, 0.0020598100000000, 0.0000654300000000 ] - [ 0.0003429600000000, -0.0001778400000000, -0.0004053900000000 ] - [ 0.0005415500000000, -0.0001293900000000, -0.0003004100000000 ] - [ -0.0002023400000000, -0.0004404700000000, 0.0006719300000000 ] - [ 0.0001988800000000, -0.0004872200000000, 0.0006635400000000 ] - [ 0.0004368300000000, -0.0014944300000000, -0.0005009000000000 ] - [ 0.0001213100000000, -0.0010183900000000, -0.0001112300000000 ] - [ 0.0058858100000000, 0.0027587900000000, -0.0008762000000000 ] - [ -0.0115769800000000, -0.0020844100000000, -0.0000305500000000 ] - [ 0.0001297000000000, 0.0007633100000000, 0.0010914600000000 ] - [ 0.0002720600000000, 0.0007165900000000, 0.0011358200000000 ] - [ 0.0061582200000000, 0.0038750100000000, 0.0062624900000000 ] - [ -0.0004345600000000, 0.0004085900000000, -0.0000536700000000 ] - [ -0.0088884400000000, 0.0018550100000000, -0.0009787700000000 ] - [ 0.0035109900000000, 0.0029297400000000, -0.0050792900000000 ] - [ 0.0009575200000000, 0.0017018900000000, -0.0008927000000000 ] - [ 0.0004291500000000, 0.0009538800000000, -0.0010168000000000 ] - [ 0.0002724700000000, -0.0003116000000000, -0.0047090000000000 ] - [ -0.0002273400000000, -0.0005265900000000, -0.0014047700000000 ] - [ 0.0002733200000000, 0.0006742800000000, -0.0008062100000000 ] - [ 0.0004254400000000, 0.0006353200000000, -0.0006679000000000 ] - [ 0.0145908300000000, -0.0180051700000000, -0.0084238000000000 ] - [ -0.0029392000000000, -0.0002406100000000, 0.0009654100000000 ] - [ 0.0000534600000000, -0.0007319900000000, 0.0001525200000000 ] - [ -0.0000316800000000, -0.0003902500000000, 0.0002764600000000 ] - [ 0.0015208400000000, -0.0002020200000000, -0.0012610300000000 ] - [ -0.0029545600000000, -0.0009392700000000, -0.0020744000000000 ] - [ 0.0048334900000000, -0.0169784100000000, 0.0060424400000000 ] - [ -0.0021446200000000, -0.0005579900000000, 0.0016073500000000 ] - [ -0.0001337900000000, -0.0009837700000000, -0.0003525100000000 ] - [ -0.0001330500000000, -0.0011774800000000, -0.0006995600000000 ] - [ -0.0008822800000000, -0.0000951000000000, 0.0008576900000000 ] - [ 0.0003020700000000, 0.0002349700000000, 0.0001421100000000 ] - [ -0.0002018600000000, 0.0006036700000000, 0.0003551600000000 ] - [ -0.0000238100000000, 0.0003643800000000, 0.0004504900000000 ] - [ 0.0005542000000000, 0.0046813800000000, 0.0000453600000000 ] - [ -0.0002028100000000, 0.0017779700000000, -0.0008349400000000 ] - [ -0.0086811900000000, -0.0052998300000000, -0.0098579500000000 ] - [ 0.0030355100000000, 0.0022456600000000, -0.0014648000000000 ] - [ -0.0003098200000000, -0.0004344200000000, -0.0003271400000000 ] - [ -0.0007835600000000, -0.0006319900000000, -0.0003938500000000 ] - [ -0.0000917900000000, -0.0036108100000000, -0.0041573700000000 ] - [ -0.0002962900000000, -0.0010065000000000, -0.0006400400000000 ] - [ -0.0000806400000000, 0.0016032800000000, -0.0005335500000000 ] - [ -0.0002141100000000, 0.0008812200000000, -0.0006838900000000 ] - [ -0.0009941800000000, -0.0021298800000000, 0.0012142000000000 ] - [ -0.0005214100000000, -0.0008741400000000, 0.0004813600000000 ] - [ 0.0008802800000000, 0.0007949000000000, 0.0012203200000000 ] - [ 0.0004580600000000, 0.0002181600000000, 0.0003001700000000 ] - [ 0.0003961600000000, 0.0010377200000000, 0.0003513200000000 ] - [ 0.0003624100000000, 0.0008265200000000, 0.0004504000000000 ] - [ 0.0025088000000000, -0.0026148600000000, 0.0024371500000000 ] - [ -0.0008312000000000, -0.0026197900000000, 0.0025309400000000 ] - [ 0.0788650300000000, 0.2206569500000000, 0.0161855100000000 ] - [ 0.0002720200000000, 0.0024494600000000, -0.0002809900000000 ] - [ -0.0003290100000000, -0.0003950300000000, -0.0010995000000000 ] - [ -0.0001494900000000, -0.0003566200000000, -0.0007851800000000 ] - [ -0.0000059100000000, -0.0019748900000000, 0.0014140500000000 ] - [ -0.0001117400000000, -0.0014818200000000, 0.0010225900000000 ] - [ -0.0005798400000000, -0.0040502300000000, -0.0010436000000000 ] - [ 0.0000494400000000, -0.0015607800000000, -0.0009763100000000 ] - [ -0.0001637400000000, -0.0004163900000000, 0.0010876200000000 ] - [ -0.0003087200000000, -0.0004488100000000, 0.0009603300000000 ] - [ -0.0008109900000000, 0.0058279300000000, 0.0015038200000000 ] - [ 0.0015136200000000, 0.0058203400000000, 0.0013066900000000 ] - [ 0.0001734400000000, -0.0003665000000000, -0.0007494500000000 ] - [ 0.0000829800000000, -0.0004157000000000, -0.0008549900000000 ] - [ 0.0003856700000000, 0.0004649100000000, 0.0003579600000000 ] - [ 0.0002298500000000, 0.0003780600000000, 0.0003373400000000 ] - [ 0.0009376400000000, -0.0023611500000000, 0.0023859800000000 ] - [ -0.0000202200000000, -0.0004524300000000, 0.0005270900000000 ] - [ -0.0002018500000000, -0.0005104500000000, -0.0003094400000000 ] - [ -0.0001784900000000, -0.0002375900000000, -0.0003093200000000 ] - [ 0.0038971800000000, 0.0001168900000000, -0.0006384800000000 ] - [ -0.0126304000000000, -0.0094550400000000, 0.0023370500000000 ] - [ 0.0007768200000000, -0.0173817300000000, -0.0184981900000000 ] - [ -0.0005658400000000, 0.0004328800000000, -0.0012089600000000 ] - [ -0.0001939700000000, -0.0002677100000000, -0.0000081600000000 ] - [ -0.0001782500000000, -0.0002309300000000, -0.0000133400000000 ] - [ -0.0022175300000000, -0.0040489100000000, 0.0013041700000000 ] - [ 0.0033961200000000, -0.0016746000000000, 0.0027494800000000 ] - [ -0.0002327300000000, -0.0003289800000000, -0.0005543500000000 ] - [ 0.0001170200000000, -0.0003287300000000, 0.0001722700000000 ]- atom: 99 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001438700000000, -0.0000677900000000, -0.0009943500000000 ] - [ 0.0003802900000000, 0.0000572600000000, -0.0008926600000000 ] - [ -0.1601813900000000, -0.0378632500000000, 0.1462852600000000 ] - [ -0.0016332200000000, 0.0001781400000000, 0.0019214000000000 ] - [ -0.0000176000000000, 0.0001632900000000, -0.0006343500000000 ] - [ -0.0001416200000000, 0.0000613600000000, -0.0006441900000000 ] - [ -0.0001225200000000, -0.0004341900000000, 0.0010601700000000 ] - [ -0.0000624500000000, -0.0001803600000000, 0.0007370900000000 ] - [ 0.0002408900000000, -0.0001474100000000, 0.0003759300000000 ] - [ 0.0003149300000000, -0.0001066200000000, 0.0002405700000000 ] - [ 0.0002735500000000, 0.0000771500000000, -0.0001655800000000 ] - [ 0.0002756900000000, -0.0000041400000000, -0.0000909100000000 ] - [ 0.0009839900000000, 0.0007165000000000, 0.0038614500000000 ] - [ -0.0131882100000000, 0.0008522900000000, 0.0007384900000000 ] - [ -0.0005763700000000, 0.0000601000000000, -0.0002084300000000 ] - [ -0.0003425100000000, -0.0001989000000000, -0.0007530600000000 ] - [ -0.0030422000000000, 0.0002742100000000, -0.0034463900000000 ] - [ 0.0047084100000000, -0.0016417500000000, -0.0015564500000000 ] - [ 0.0009244400000000, 0.0233208700000000, 0.0515280000000000 ] - [ -0.0002704700000000, 0.0018052000000000, 0.0023474100000000 ] - [ -0.0004623800000000, -0.0007613300000000, -0.0016663700000000 ] - [ 0.0000251600000000, -0.0003974100000000, -0.0009092600000000 ] - [ 0.0000207100000000, 0.0005555400000000, -0.0024043100000000 ] - [ 0.0003656600000000, 0.0002478300000000, -0.0011780500000000 ] - [ 0.0011646500000000, 0.0011076100000000, 0.0007519300000000 ] - [ -0.0002223200000000, 0.0001542900000000, 0.0010077400000000 ] - [ -0.0002176800000000, -0.0003003800000000, -0.0003993500000000 ] - [ 0.0002860200000000, -0.0004421500000000, -0.0002317000000000 ] - [ -0.0002008800000000, 0.0033398700000000, -0.0043526100000000 ] - [ -0.0006637700000000, 0.0030609300000000, -0.0040110700000000 ] - [ -0.0000185500000000, -0.0001504000000000, -0.0022365300000000 ] - [ -0.0001349100000000, -0.0000526900000000, -0.0015617100000000 ] - [ 0.0003833600000000, 0.0001389900000000, 0.0020463300000000 ] - [ -0.0003300600000000, 0.0002260600000000, 0.0015933500000000 ] - [ -0.0007022300000000, -0.0004062600000000, -0.0015639400000000 ] - [ -0.0003111800000000, -0.0003995500000000, -0.0012451200000000 ] - [ -0.0030568200000000, 0.0036149100000000, 0.0256184000000000 ] - [ -0.0004814000000000, -0.0012531400000000, 0.0023505500000000 ] - [ 0.0031253000000000, -0.0046661600000000, 0.0015909400000000 ] - [ -0.0017371500000000, -0.0048652700000000, 0.0022438800000000 ] - [ -0.0003672900000000, 0.0001479700000000, -0.0010657900000000 ] - [ -0.0004029300000000, 0.0002198400000000, -0.0007621100000000 ] - [ 0.0002753600000000, -0.0012689900000000, 0.0043075100000000 ] - [ 0.0005719200000000, -0.0010203100000000, 0.0022296800000000 ] - [ 0.0010349400000000, -0.0013400800000000, -0.0006325400000000 ] - [ -0.0004535400000000, -0.0011590000000000, -0.0005056300000000 ] - [ -0.0003512700000000, 0.0015159700000000, -0.0024508700000000 ] - [ 0.0018306500000000, 0.0011790200000000, -0.0018236900000000 ] - [ -0.0000282100000000, -0.0013707400000000, -0.0018667000000000 ] - [ 0.0000121300000000, -0.0011635900000000, -0.0016257900000000 ] - [ -0.0035112500000000, 0.0064919900000000, -0.0079298400000000 ] - [ 0.0003614300000000, 0.0007560800000000, -0.0015100900000000 ] - [ -0.0045280200000000, -0.0055643800000000, 0.0086594300000000 ] - [ 0.0047446600000000, -0.0010505000000000, 0.0032581500000000 ] - [ 0.0003723800000000, -0.0004978600000000, -0.0006136600000000 ] - [ 0.0001549300000000, -0.0005265900000000, -0.0005921300000000 ] - [ -0.0045306400000000, -0.0032509100000000, -0.0061368300000000 ] - [ 0.0010329700000000, -0.0009903100000000, -0.0014218200000000 ] - [ -0.0041372800000000, -0.0005131200000000, 0.0032158500000000 ] - [ 0.0010117400000000, -0.0002817800000000, 0.0018545200000000 ] - [ 0.0002238900000000, -0.0002217000000000, -0.0013623700000000 ] - [ -0.0003651400000000, -0.0000535900000000, -0.0009848200000000 ] - [ -0.0002169800000000, 0.0027471300000000, -0.0010804700000000 ] - [ -0.0005036600000000, 0.0013459700000000, 0.0003517500000000 ] - [ -0.0007436000000000, -0.0027836700000000, 0.0037806700000000 ] - [ 0.0003026400000000, -0.0003925800000000, 0.0010253000000000 ] - [ -0.0046897600000000, 0.0089663000000000, -0.0012878000000000 ] - [ 0.0028389700000000, 0.0008105500000000, -0.0015762800000000 ] - [ 0.0000340100000000, 0.0003945900000000, 0.0014362300000000 ] - [ 0.0000972000000000, 0.0002560200000000, 0.0011570100000000 ] - [ -0.0012279900000000, 0.0014303300000000, 0.0000287100000000 ] - [ 0.0022282600000000, 0.0016225900000000, 0.0001806400000000 ] - [ 0.0024077600000000, -0.0077631600000000, -0.0015315600000000 ] - [ -0.0003601600000000, 0.0005433300000000, -0.0004083600000000 ] - [ 0.0004466800000000, 0.0003085700000000, -0.0000938000000000 ] - [ -0.0001359700000000, 0.0003157600000000, -0.0000372500000000 ] - [ -0.0001036400000000, -0.0017695200000000, -0.0006077900000000 ] - [ 0.0005512700000000, -0.0015360100000000, -0.0006959900000000 ] - [ -0.0002032200000000, 0.0004708300000000, 0.0020907000000000 ] - [ -0.0001936100000000, 0.0004562100000000, 0.0016398500000000 ] - [ -0.0054497300000000, 0.0010924000000000, 0.0199570700000000 ] - [ 0.0014710400000000, -0.0003182100000000, -0.0000417400000000 ] - [ 0.0115867200000000, 0.0125578800000000, 0.0052582600000000 ] - [ -0.0014164100000000, -0.0000167200000000, -0.0007379500000000 ] - [ -0.0005222300000000, 0.0008684100000000, 0.0010303900000000 ] - [ -0.0001125900000000, 0.0009341900000000, 0.0011303500000000 ] - [ -0.0006478200000000, 0.0022288500000000, 0.0036359500000000 ] - [ -0.0006829600000000, 0.0004565500000000, 0.0007818000000000 ] - [ 0.0025350700000000, -0.0015584800000000, 0.0019331000000000 ] - [ -0.0013393600000000, -0.0007136700000000, 0.0003072000000000 ] - [ -0.0005142000000000, 0.0002181300000000, 0.0001020900000000 ] - [ -0.0003604500000000, 0.0004358100000000, -0.0002797600000000 ] - [ 0.0000927500000000, -0.0015483600000000, 0.0014156200000000 ] - [ -0.0004982100000000, -0.0016226600000000, 0.0009267800000000 ] - [ 0.0003225400000000, 0.0007851100000000, 0.0026313600000000 ] - [ 0.0005320800000000, 0.0007454300000000, 0.0025506300000000 ] - [ 0.0006230600000000, -0.0001542700000000, -0.0002882700000000 ] - [ -0.0009874100000000, -0.0000850600000000, -0.0006518100000000 ] - [ 0.1797311500000000, -0.0201871700000000, -0.2657655100000000 ] - [ 0.0002741400000000, -0.0000298200000000, -0.0043174200000000 ] - [ -0.0000312400000000, -0.0008075200000000, 0.0007695600000000 ] - [ -0.0001043600000000, -0.0004927800000000, 0.0002528600000000 ] - [ -0.0003305600000000, 0.0011258000000000, -0.0004778500000000 ] - [ 0.0000015100000000, 0.0007342400000000, -0.0002904800000000 ] - [ -0.0002930200000000, 0.0007558000000000, -0.0024134200000000 ] - [ -0.0001610500000000, 0.0006848400000000, -0.0017079300000000 ] - [ 0.0000006800000000, -0.0007927800000000, 0.0014718500000000 ] - [ -0.0004222100000000, -0.0006654300000000, 0.0013102800000000 ] - [ -0.0132768600000000, 0.0009776200000000, 0.0066426600000000 ] - [ 0.0139947600000000, 0.0011467300000000, 0.0066269900000000 ] - [ 0.0001515300000000, -0.0004574300000000, 0.0010055500000000 ] - [ 0.0001239800000000, -0.0005637000000000, 0.0007027500000000 ] - [ 0.0007742400000000, 0.0007062100000000, 0.0026719700000000 ] - [ 0.0003339200000000, 0.0007139100000000, 0.0021756700000000 ] - [ 0.0007875500000000, -0.0019970200000000, -0.0020747700000000 ] - [ 0.0004136600000000, -0.0008566200000000, -0.0020410000000000 ] - [ -0.0002979800000000, 0.0003296800000000, 0.0006746300000000 ] - [ -0.0002941300000000, 0.0002306500000000, 0.0003238800000000 ] - [ 0.0003876400000000, 0.0011437600000000, -0.0032897600000000 ] - [ -0.0020483100000000, -0.0021034200000000, -0.0051336300000000 ] - [ -0.0013901900000000, 0.0193413700000000, 0.0107970200000000 ] - [ 0.0002399000000000, 0.0012194900000000, -0.0012517800000000 ] - [ -0.0004075200000000, 0.0006157100000000, 0.0015703700000000 ] - [ -0.0004229200000000, 0.0006396700000000, 0.0016122800000000 ] - [ -0.0001645800000000, 0.0014671600000000, -0.0039097800000000 ] - [ -0.0010936800000000, 0.0007035500000000, -0.0025242400000000 ] - [ 0.0007624700000000, 0.0001247600000000, 0.0025808300000000 ] - [ -0.0008490900000000, 0.0008535200000000, 0.0025828400000000 ]- atom: 99 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003541000000000, 0.0001297000000000, 0.0004582200000000 ] - [ -0.0005869700000000, 0.0000054900000000, 0.0003570100000000 ] - [ 0.1684871500000000, 0.0400212300000000, -0.1491126900000000 ] - [ 0.0014292900000000, -0.0002384600000000, -0.0024628200000000 ] - [ 0.0002281600000000, -0.0000993500000000, 0.0001009900000000 ] - [ 0.0003508100000000, 0.0000015900000000, 0.0001105600000000 ] - [ 0.0003318900000000, 0.0003697500000000, -0.0005283700000000 ] - [ 0.0002720300000000, 0.0001154800000000, -0.0002044200000000 ] - [ -0.0000310100000000, 0.0000811700000000, -0.0009115100000000 ] - [ -0.0001065500000000, 0.0000414800000000, -0.0007751400000000 ] - [ -0.0000649000000000, -0.0000139400000000, 0.0006993100000000 ] - [ -0.0000659100000000, 0.0000669200000000, 0.0006239300000000 ] - [ -0.0011666800000000, -0.0007696400000000, -0.0033012200000000 ] - [ 0.0129932400000000, -0.0008573400000000, -0.0004427200000000 ] - [ 0.0003653200000000, 0.0000028300000000, 0.0007407000000000 ] - [ 0.0001327500000000, 0.0002596900000000, 0.0012822500000000 ] - [ 0.0029009000000000, -0.0007588900000000, 0.0030460600000000 ] - [ -0.0048049700000000, 0.0011509900000000, 0.0011590200000000 ] - [ -0.0012697600000000, -0.0204256400000000, -0.0485231600000000 ] - [ 0.0001456800000000, -0.0013120400000000, -0.0019440900000000 ] - [ 0.0005887500000000, 0.0002784600000000, 0.0020539100000000 ] - [ 0.0001001300000000, -0.0000870300000000, 0.0012957200000000 ] - [ 0.0008440400000000, 0.0001520900000000, 0.0029356700000000 ] - [ 0.0005043400000000, 0.0004574500000000, 0.0017139800000000 ] - [ -0.0010475800000000, -0.0006509900000000, -0.0003534200000000 ] - [ 0.0003504300000000, 0.0003148600000000, -0.0006124600000000 ] - [ 0.0003429400000000, -0.0001874900000000, 0.0000192600000000 ] - [ -0.0001622100000000, -0.0000450500000000, -0.0001492800000000 ] - [ 0.0000469400000000, -0.0028142200000000, 0.0039261400000000 ] - [ 0.0005525700000000, -0.0025746100000000, 0.0036201300000000 ] - [ -0.0001153400000000, -0.0003259000000000, 0.0026323700000000 ] - [ 0.0000129200000000, -0.0004297500000000, 0.0019457700000000 ] - [ 0.0004767900000000, -0.0008488500000000, -0.0025835100000000 ] - [ 0.0012077400000000, -0.0009355300000000, -0.0021313700000000 ] - [ -0.0001675200000000, 0.0011052800000000, 0.0010222400000000 ] - [ -0.0005564900000000, 0.0010968700000000, 0.0007052600000000 ] - [ 0.0022337700000000, -0.0039395900000000, -0.0249290100000000 ] - [ -0.0003772400000000, 0.0005547300000000, -0.0018092500000000 ] - [ -0.0040049400000000, 0.0039183700000000, -0.0021478900000000 ] - [ 0.0008543200000000, 0.0041663000000000, -0.0028158200000000 ] - [ -0.0005014900000000, 0.0005525600000000, 0.0016057200000000 ] - [ -0.0004658200000000, 0.0004833700000000, 0.0013002900000000 ] - [ 0.0005943700000000, 0.0005430400000000, -0.0037691200000000 ] - [ 0.0002976200000000, 0.0003086200000000, -0.0016840000000000 ] - [ -0.0009155800000000, 0.0018154900000000, 0.0002387400000000 ] - [ 0.0005820100000000, 0.0016358700000000, 0.0001108100000000 ] - [ 0.0012143500000000, -0.0008023600000000, 0.0019045600000000 ] - [ -0.0009537900000000, -0.0004668500000000, 0.0012810000000000 ] - [ -0.0002583800000000, 0.0015074800000000, 0.0032596700000000 ] - [ -0.0002907100000000, 0.0013032900000000, 0.0030244000000000 ] - [ 0.0032035600000000, -0.0063045600000000, 0.0064946200000000 ] - [ -0.0006401700000000, -0.0006123100000000, 0.0001096200000000 ] - [ 0.0042237000000000, 0.0054135400000000, -0.0072265000000000 ] - [ -0.0050208300000000, 0.0008990600000000, -0.0018458300000000 ] - [ -0.0000923600000000, 0.0006358700000000, 0.0020125000000000 ] - [ 0.0001307900000000, 0.0006645900000000, 0.0019906600000000 ] - [ 0.0048245400000000, 0.0030962100000000, 0.0047250700000000 ] - [ -0.0007420500000000, 0.0008400900000000, 0.0000092400000000 ] - [ 0.0044490600000000, 0.0003521700000000, -0.0017933100000000 ] - [ -0.0007446900000000, 0.0001268500000000, -0.0004013800000000 ] - [ 0.0000576900000000, 0.0003541700000000, -0.0000344700000000 ] - [ 0.0006460000000000, 0.0001887900000000, -0.0004133500000000 ] - [ -0.0000741400000000, -0.0029193700000000, -0.0002991600000000 ] - [ 0.0002302600000000, -0.0014781400000000, -0.0017469500000000 ] - [ 0.0012790300000000, 0.0030388000000000, -0.0044645300000000 ] - [ 0.0002387500000000, 0.0006686500000000, -0.0017256000000000 ] - [ 0.0045932700000000, -0.0089731300000000, 0.0021458100000000 ] - [ -0.0029220200000000, -0.0008401500000000, 0.0024678100000000 ] - [ 0.0000690900000000, -0.0003616700000000, -0.0005337800000000 ] - [ 0.0000031700000000, -0.0002237700000000, -0.0002534000000000 ] - [ 0.0013280400000000, -0.0014443800000000, -0.0009226200000000 ] - [ -0.0021314700000000, -0.0016494800000000, -0.0010726600000000 ] - [ -0.0022977000000000, 0.0077652800000000, 0.0023856900000000 ] - [ 0.0004763600000000, -0.0005691000000000, 0.0012975100000000 ] - [ -0.0003436600000000, -0.0002723800000000, -0.0008097500000000 ] - [ 0.0002379900000000, -0.0002795700000000, -0.0008674200000000 ] - [ 0.0000222200000000, 0.0017369100000000, -0.0002987300000000 ] - [ -0.0006600400000000, 0.0015051500000000, -0.0002066200000000 ] - [ 0.0001004300000000, -0.0004414800000000, -0.0011863100000000 ] - [ 0.0000933100000000, -0.0004249300000000, -0.0007329700000000 ] - [ 0.0061735800000000, -0.0004774800000000, -0.0198250400000000 ] - [ -0.0006238700000000, 0.0008770100000000, -0.0001746600000000 ] - [ -0.0106445000000000, -0.0129950700000000, -0.0050115700000000 ] - [ 0.0022505800000000, -0.0005416000000000, 0.0009458900000000 ] - [ -0.0003197500000000, -0.0003025300000000, -0.0008125500000000 ] - [ -0.0007329300000000, -0.0003693700000000, -0.0009136600000000 ] - [ -0.0001963400000000, -0.0027896800000000, -0.0038578100000000 ] - [ -0.0001647900000000, -0.0010126500000000, -0.0009884700000000 ] - [ -0.0026168900000000, 0.0015783300000000, -0.0028241300000000 ] - [ 0.0012277500000000, 0.0007385000000000, -0.0012074600000000 ] - [ -0.0003278000000000, 0.0003556500000000, -0.0003252000000000 ] - [ -0.0004825500000000, 0.0001330700000000, 0.0000600500000000 ] - [ 0.0007462600000000, 0.0009912800000000, -0.0016413100000000 ] - [ 0.0013313200000000, 0.0010454000000000, -0.0011323000000000 ] - [ 0.0005303500000000, -0.0002249100000000, -0.0024052700000000 ] - [ 0.0003080400000000, -0.0001832700000000, -0.0023314100000000 ] - [ -0.0014777500000000, -0.0003949600000000, 0.0004861300000000 ] - [ 0.0001421900000000, -0.0004630000000000, 0.0008436600000000 ] - [ -0.1877128200000000, 0.0158979800000000, 0.2639465000000000 ] - [ 0.0000455100000000, 0.0008083100000000, 0.0029320100000000 ] - [ -0.0003041800000000, 0.0000156900000000, -0.0021441400000000 ] - [ -0.0002309400000000, -0.0002965600000000, -0.0016278500000000 ] - [ -0.0000016400000000, -0.0003309900000000, 0.0018559400000000 ] - [ -0.0003386700000000, 0.0000612900000000, 0.0016697000000000 ] - [ -0.0000420500000000, 0.0000494800000000, 0.0010405500000000 ] - [ -0.0001743100000000, 0.0001124900000000, 0.0003317100000000 ] - [ -0.0003337800000000, 0.0000004400000000, -0.0000968900000000 ] - [ 0.0000858200000000, -0.0001263800000000, 0.0000641100000000 ] - [ 0.0136111300000000, -0.0001968700000000, -0.0052049600000000 ] - [ -0.0138046400000000, -0.0003834600000000, -0.0052199700000000 ] - [ 0.0001845900000000, -0.0003302400000000, -0.0023804200000000 ] - [ 0.0002090500000000, -0.0002244800000000, -0.0020750000000000 ] - [ -0.0002292900000000, -0.0004264700000000, -0.0019603000000000 ] - [ 0.0002050300000000, -0.0004360900000000, -0.0014680200000000 ] - [ -0.0002538800000000, 0.0017366400000000, 0.0013665600000000 ] - [ 0.0001284000000000, 0.0005759300000000, 0.0013335500000000 ] - [ -0.0002446400000000, -0.0000460100000000, -0.0013810900000000 ] - [ -0.0002490100000000, 0.0000514000000000, -0.0010295500000000 ] - [ -0.0009481100000000, -0.0014047900000000, 0.0039906800000000 ] - [ 0.0015954400000000, 0.0019158500000000, 0.0057786500000000 ] - [ 0.0009180400000000, -0.0198945500000000, -0.0116055000000000 ] - [ -0.0007857800000000, -0.0014978500000000, 0.0005559000000000 ] - [ -0.0001336200000000, -0.0003353300000000, -0.0008642100000000 ] - [ -0.0001205100000000, -0.0003574200000000, -0.0009058900000000 ] - [ 0.0007096200000000, -0.0017317400000000, 0.0046033900000000 ] - [ 0.0016280200000000, -0.0009772300000000, 0.0032208400000000 ] - [ -0.0004246000000000, -0.0009100700000000, -0.0011994200000000 ] - [ 0.0011775000000000, -0.0016324200000000, -0.0011973900000000 ]