# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b434fa18-1ebd-4498-8a2a-055716816917/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 Y2Si2O7 / P2_1/c (14) / materials id 7999](https://mdr.nims.go.jp/datasets/53737b2c-f994-43fb-a50d-0966b4a2a7a0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.710260650000000, 0.000000000000000, 0.006433590000000 ] # a - [ 0.000000000000000, 10.813892559999999, 0.000000000000000 ] # b - [ -0.587761150000000, 0.000000000000000, 5.537038130000000 ] # c points: - symbol: O # 1 coordinates: [ 0.796156590000000, 0.051233590000000, 0.132307330000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.203843410000000, 0.551233590000000, 0.367692670000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.203843410000000, 0.948766410000000, 0.867692670000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.796156590000000, 0.448766410000000, 0.632307330000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.876709370000000, 0.315971150000000, 0.040818090000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.123290630000000, 0.815971150000000, 0.459181910000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.123290630000000, 0.684028850000000, 0.959181910000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.876709370000000, 0.184028850000000, 0.540818090000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.379445480000000, 0.296952370000000, 0.745446970000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.620554520000000, 0.796952370000000, 0.754553030000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.620554520000000, 0.703047630000000, 0.254553030000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.379445480000000, 0.203047630000000, 0.245446970000000 ] mass: 15.999400 - symbol: Si # 15 coordinates: [ 0.639752040000000, 0.112880430000000, 0.354996020000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.360247960000000, 0.612880430000000, 0.145003980000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.360247960000000, 0.887119570000000, 0.645003980000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.639752040000000, 0.387119570000000, 0.854996020000000 ] mass: 28.085500 - symbol: Y # 19 coordinates: [ 0.110855720000000, 0.349510040000000, 0.405934970000000 ] mass: 88.905850 - symbol: Y # 20 coordinates: [ 0.889144280000000, 0.849510040000000, 0.094065030000000 ] mass: 88.905850 - symbol: Y # 21 coordinates: [ 0.889144280000000, 0.650489960000000, 0.594065030000000 ] mass: 88.905850 - symbol: Y # 22 coordinates: [ 0.110855720000000, 0.150489960000000, 0.905934970000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.212271699466144, 0.000000000000000, 0.022532815426119 ] # a* - [ 0.000000000000000, 0.092473639297929, 0.000000000000000 ] # b* - [ -0.000246642528172, 0.000000000000000, 0.180575789732552 ] # c*unit_cell: lattice: - [ 4.710260650000000, 0.000000000000000, 0.006433590000000 ] # a - [ 0.000000000000000, 10.813892559999999, 0.000000000000000 ] # b - [ -0.587761150000000, 0.000000000000000, 5.537038130000000 ] # c points: - symbol: O # 1 coordinates: [ 0.796156590000000, 0.051233590000000, 0.132307330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.203843410000000, 0.551233590000000, 0.367692670000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.203843410000000, 0.948766410000000, 0.867692670000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.796156590000000, 0.448766410000000, 0.632307330000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.876709370000000, 0.315971150000000, 0.040818090000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.123290630000000, 0.815971150000000, 0.459181910000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.123290630000000, 0.684028850000000, 0.959181910000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.876709370000000, 0.184028850000000, 0.540818090000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.379445480000000, 0.296952370000000, 0.745446970000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.620554520000000, 0.796952370000000, 0.754553030000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.620554520000000, 0.703047630000000, 0.254553030000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.379445480000000, 0.203047630000000, 0.245446970000000 ] mass: 15.999400 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.639752040000000, 0.112880430000000, 0.354996020000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.360247960000000, 0.612880430000000, 0.145003980000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.360247960000000, 0.887119570000000, 0.645003980000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.639752040000000, 0.387119570000000, 0.854996020000000 ] mass: 28.085500 reduced_to: 18 - symbol: Y # 19 coordinates: [ 0.110855720000000, 0.349510040000000, 0.405934970000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.889144280000000, 0.849510040000000, 0.094065030000000 ] mass: 88.905850 reduced_to: 20 - symbol: Y # 21 coordinates: [ 0.889144280000000, 0.650489960000000, 0.594065030000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 22 coordinates: [ 0.110855720000000, 0.150489960000000, 0.905934970000000 ] mass: 88.905850 reduced_to: 22supercell: lattice: - [ 14.130781950000001, 0.000000000000000, 0.019300770000000 ] # a - [ 0.000000000000000, 10.813892559999999, 0.000000000000000 ] # b - [ -1.175522300000000, 0.000000000000000, 11.074076260000000 ] # c points: - symbol: O # 1 coordinates: [ 0.265385530000000, 0.051233590000000, 0.066153665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.598718863333333, 0.051233590000000, 0.066153665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.932052196666667, 0.051233590000000, 0.066153665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.265385530000000, 0.051233590000000, 0.566153665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.598718863333333, 0.051233590000000, 0.566153665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.932052196666667, 0.051233590000000, 0.566153665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.067947803333333, 0.551233590000000, 0.183846335000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.401281136666667, 0.551233590000000, 0.183846335000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.734614470000000, 0.551233590000000, 0.183846335000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.067947803333333, 0.551233590000000, 0.683846335000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 11 coordinates: [ 0.401281136666667, 0.551233590000000, 0.683846335000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.734614470000000, 0.551233590000000, 0.683846335000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 13 coordinates: [ 0.067947803333333, 0.948766410000000, 0.433846335000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.401281136666667, 0.948766410000000, 0.433846335000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.734614470000000, 0.948766410000000, 0.433846335000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.067947803333333, 0.948766410000000, 0.933846335000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.401281136666667, 0.948766410000000, 0.933846335000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 18 coordinates: [ 0.734614470000000, 0.948766410000000, 0.933846335000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 19 coordinates: [ 0.265385530000000, 0.448766410000000, 0.316153665000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.598718863333333, 0.448766410000000, 0.316153665000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.932052196666667, 0.448766410000000, 0.316153665000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.265385530000000, 0.448766410000000, 0.816153665000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.598718863333333, 0.448766410000000, 0.816153665000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.932052196666667, 0.448766410000000, 0.816153665000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.292236456666667, 0.315971150000000, 0.020409045000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.625569790000000, 0.315971150000000, 0.020409045000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.958903123333333, 0.315971150000000, 0.020409045000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.292236456666667, 0.315971150000000, 0.520409045000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.625569790000000, 0.315971150000000, 0.520409045000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.958903123333333, 0.315971150000000, 0.520409045000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.041096876666667, 0.815971150000000, 0.229590955000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.374430210000000, 0.815971150000000, 0.229590955000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.707763543333333, 0.815971150000000, 0.229590955000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.041096876666667, 0.815971150000000, 0.729590955000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 35 coordinates: [ 0.374430210000000, 0.815971150000000, 0.729590955000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 36 coordinates: [ 0.707763543333333, 0.815971150000000, 0.729590955000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 37 coordinates: [ 0.041096876666667, 0.684028850000000, 0.479590955000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.374430210000000, 0.684028850000000, 0.479590955000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.707763543333333, 0.684028850000000, 0.479590955000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.041096876666667, 0.684028850000000, 0.979590955000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.374430210000000, 0.684028850000000, 0.979590955000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.707763543333333, 0.684028850000000, 0.979590955000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.292236456666667, 0.184028850000000, 0.270409045000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.625569790000000, 0.184028850000000, 0.270409045000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.958903123333333, 0.184028850000000, 0.270409045000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.292236456666667, 0.184028850000000, 0.770409045000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 47 coordinates: [ 0.625569790000000, 0.184028850000000, 0.770409045000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 48 coordinates: [ 0.958903123333333, 0.184028850000000, 0.770409045000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 49 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.126481826666667, 0.296952370000000, 0.372723485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.459815160000000, 0.296952370000000, 0.372723485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.793148493333333, 0.296952370000000, 0.372723485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.126481826666667, 0.296952370000000, 0.872723485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.459815160000000, 0.296952370000000, 0.872723485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.793148493333333, 0.296952370000000, 0.872723485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.206851506666667, 0.796952370000000, 0.377276515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.540184840000000, 0.796952370000000, 0.377276515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.873518173333333, 0.796952370000000, 0.377276515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.206851506666667, 0.796952370000000, 0.877276515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.540184840000000, 0.796952370000000, 0.877276515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.873518173333333, 0.796952370000000, 0.877276515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.206851506666667, 0.703047630000000, 0.127276515000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.540184840000000, 0.703047630000000, 0.127276515000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.873518173333333, 0.703047630000000, 0.127276515000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.206851506666667, 0.703047630000000, 0.627276515000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.540184840000000, 0.703047630000000, 0.627276515000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.873518173333333, 0.703047630000000, 0.627276515000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.126481826666667, 0.203047630000000, 0.122723485000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.459815160000000, 0.203047630000000, 0.122723485000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.793148493333333, 0.203047630000000, 0.122723485000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.126481826666667, 0.203047630000000, 0.622723485000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.459815160000000, 0.203047630000000, 0.622723485000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.793148493333333, 0.203047630000000, 0.622723485000000 ] mass: 15.999400 reduced_to: 79 - symbol: Si # 85 coordinates: [ 0.213250680000000, 0.112880430000000, 0.177498010000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.546584013333333, 0.112880430000000, 0.177498010000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.879917346666667, 0.112880430000000, 0.177498010000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.213250680000000, 0.112880430000000, 0.677498010000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.546584013333333, 0.112880430000000, 0.677498010000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 90 coordinates: [ 0.879917346666667, 0.112880430000000, 0.677498010000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 91 coordinates: [ 0.120082653333333, 0.612880430000000, 0.072501990000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 92 coordinates: [ 0.453415986666667, 0.612880430000000, 0.072501990000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 93 coordinates: [ 0.786749320000000, 0.612880430000000, 0.072501990000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 94 coordinates: [ 0.120082653333333, 0.612880430000000, 0.572501990000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 95 coordinates: [ 0.453415986666667, 0.612880430000000, 0.572501990000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 96 coordinates: [ 0.786749320000000, 0.612880430000000, 0.572501990000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 97 coordinates: [ 0.120082653333333, 0.887119570000000, 0.322501990000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.453415986666667, 0.887119570000000, 0.322501990000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.786749320000000, 0.887119570000000, 0.322501990000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.120082653333333, 0.887119570000000, 0.822501990000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.453415986666667, 0.887119570000000, 0.822501990000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.786749320000000, 0.887119570000000, 0.822501990000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.213250680000000, 0.387119570000000, 0.427498010000000 ] mass: 28.085500 reduced_to: 103 - symbol: Si # 104 coordinates: [ 0.546584013333333, 0.387119570000000, 0.427498010000000 ] mass: 28.085500 reduced_to: 103 - symbol: Si # 105 coordinates: [ 0.879917346666667, 0.387119570000000, 0.427498010000000 ] mass: 28.085500 reduced_to: 103 - symbol: Si # 106 coordinates: [ 0.213250680000000, 0.387119570000000, 0.927498010000000 ] mass: 28.085500 reduced_to: 103 - symbol: Si # 107 coordinates: [ 0.546584013333333, 0.387119570000000, 0.927498010000000 ] mass: 28.085500 reduced_to: 103 - symbol: Si # 108 coordinates: [ 0.879917346666667, 0.387119570000000, 0.927498010000000 ] mass: 28.085500 reduced_to: 103 - symbol: Y # 109 coordinates: [ 0.036951906666667, 0.349510040000000, 0.202967485000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 110 coordinates: [ 0.370285240000000, 0.349510040000000, 0.202967485000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 111 coordinates: [ 0.703618573333333, 0.349510040000000, 0.202967485000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 112 coordinates: [ 0.036951906666667, 0.349510040000000, 0.702967485000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 113 coordinates: [ 0.370285240000000, 0.349510040000000, 0.702967485000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 114 coordinates: [ 0.703618573333333, 0.349510040000000, 0.702967485000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 115 coordinates: [ 0.296381426666667, 0.849510040000000, 0.047032515000000 ] mass: 88.905850 reduced_to: 115 - symbol: Y # 116 coordinates: [ 0.629714760000000, 0.849510040000000, 0.047032515000000 ] mass: 88.905850 reduced_to: 115 - symbol: Y # 117 coordinates: [ 0.963048093333333, 0.849510040000000, 0.047032515000000 ] mass: 88.905850 reduced_to: 115 - symbol: Y # 118 coordinates: [ 0.296381426666667, 0.849510040000000, 0.547032515000000 ] mass: 88.905850 reduced_to: 115 - symbol: Y # 119 coordinates: [ 0.629714760000000, 0.849510040000000, 0.547032515000000 ] mass: 88.905850 reduced_to: 115 - symbol: Y # 120 coordinates: [ 0.963048093333333, 0.849510040000000, 0.547032515000000 ] mass: 88.905850 reduced_to: 115 - symbol: Y # 121 coordinates: [ 0.296381426666667, 0.650489960000000, 0.297032515000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 122 coordinates: [ 0.629714760000000, 0.650489960000000, 0.297032515000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 123 coordinates: [ 0.963048093333333, 0.650489960000000, 0.297032515000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 124 coordinates: [ 0.296381426666667, 0.650489960000000, 0.797032515000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 125 coordinates: [ 0.629714760000000, 0.650489960000000, 0.797032515000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 126 coordinates: [ 0.963048093333333, 0.650489960000000, 0.797032515000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 127 coordinates: [ 0.036951906666667, 0.150489960000000, 0.452967485000000 ] mass: 88.905850 reduced_to: 127 - symbol: Y # 128 coordinates: [ 0.370285240000000, 0.150489960000000, 0.452967485000000 ] mass: 88.905850 reduced_to: 127 - symbol: Y # 129 coordinates: [ 0.703618573333333, 0.150489960000000, 0.452967485000000 ] mass: 88.905850 reduced_to: 127 - symbol: Y # 130 coordinates: [ 0.036951906666667, 0.150489960000000, 0.952967485000000 ] mass: 88.905850 reduced_to: 127 - symbol: Y # 131 coordinates: [ 0.370285240000000, 0.150489960000000, 0.952967485000000 ] mass: 88.905850 reduced_to: 127 - symbol: Y # 132 coordinates: [ 0.703618573333333, 0.150489960000000, 0.952967485000000 ] mass: 88.905850 reduced_to: 127born_effective_charge:- # 1 (O) - [ -1.910633430000000, 0.174254600000000, 0.625374780000000 ] - [ 0.119018620000000, -2.397084650000000, -0.171223760000000 ] - [ 0.647617230000000, -0.229567170000000, -1.906390630000000 ]- # 2 (O) - [ -1.910633430000000, -0.174254600000000, 0.625374780000000 ] - [ -0.119018620000000, -2.397084650000000, 0.171223760000000 ] - [ 0.647617230000000, 0.229567170000000, -1.906390630000000 ]- # 3 (O) - [ -1.910633430000000, 0.174254600000000, 0.625374780000000 ] - [ 0.119018620000000, -2.397084650000000, -0.171223760000000 ] - [ 0.647617230000000, -0.229567170000000, -1.906390630000000 ]- # 4 (O) - [ -1.910633430000000, -0.174254600000000, 0.625374780000000 ] - [ -0.119018620000000, -2.397084650000000, 0.171223760000000 ] - [ 0.647617230000000, 0.229567170000000, -1.906390630000000 ]- # 5 (O) - [ -1.896746940000000, 0.446834910000000, -0.512617960000000 ] - [ 0.542987990000000, -1.920939230000000, 0.106664310000000 ] - [ -0.545108020000000, 0.000556790000000, -2.422358620000000 ]- # 6 (O) - [ -1.896746940000000, -0.446834910000000, -0.512617960000000 ] - [ -0.542987990000000, -1.920939230000000, -0.106664310000000 ] - [ -0.545108020000000, -0.000556790000000, -2.422358620000000 ]- # 7 (O) - [ -1.896746940000000, 0.446834910000000, -0.512617960000000 ] - [ 0.542987990000000, -1.920939230000000, 0.106664310000000 ] - [ -0.545108020000000, 0.000556790000000, -2.422358620000000 ]- # 8 (O) - [ -1.896746940000000, -0.446834910000000, -0.512617960000000 ] - [ -0.542987990000000, -1.920939230000000, -0.106664310000000 ] - [ -0.545108020000000, -0.000556790000000, -2.422358620000000 ]- # 9 (O) - [ -1.709969900000000, -0.646875170000000, 0.522138380000000 ] - [ -0.750001620000000, -2.453651940000000, 0.775995890000000 ] - [ 0.530354700000000, 0.785454830000000, -1.762166720000000 ]- # 10 (O) - [ -1.709969900000000, 0.646875170000000, 0.522138380000000 ] - [ 0.750001620000000, -2.453651940000000, -0.775995890000000 ] - [ 0.530354700000000, -0.785454830000000, -1.762166720000000 ]- # 11 (O) - [ -2.237397040000000, -0.652517090000000, -0.385067990000000 ] - [ -0.619173210000000, -1.887600520000000, 0.149752880000000 ] - [ -0.403357450000000, 0.204083980000000, -2.080822040000000 ]- # 12 (O) - [ -2.237397040000000, 0.652517090000000, -0.385067990000000 ] - [ 0.619173210000000, -1.887600520000000, -0.149752880000000 ] - [ -0.403357450000000, -0.204083980000000, -2.080822040000000 ]- # 13 (O) - [ -2.237397040000000, -0.652517090000000, -0.385067990000000 ] - [ -0.619173210000000, -1.887600520000000, 0.149752880000000 ] - [ -0.403357450000000, 0.204083980000000, -2.080822040000000 ]- # 14 (O) - [ -2.237397040000000, 0.652517090000000, -0.385067990000000 ] - [ 0.619173210000000, -1.887600520000000, -0.149752880000000 ] - [ -0.403357450000000, -0.204083980000000, -2.080822040000000 ]- # 15 (Si) - [ 3.573843340000000, -0.003288200000000, -0.020114950000000 ] - [ 0.121640250000000, 3.402160940000000, 0.029266740000000 ] - [ 0.016561830000000, -0.087555330000000, 3.359052640000000 ]- # 16 (Si) - [ 3.573843340000000, 0.003288200000000, -0.020114950000000 ] - [ -0.121640250000000, 3.402160940000000, -0.029266740000000 ] - [ 0.016561830000000, 0.087555330000000, 3.359052640000000 ]- # 17 (Si) - [ 3.573843340000000, -0.003288200000000, -0.020114950000000 ] - [ 0.121640250000000, 3.402160940000000, 0.029266740000000 ] - [ 0.016561830000000, -0.087555330000000, 3.359052640000000 ]- # 18 (Si) - [ 3.573843340000000, 0.003288200000000, -0.020114950000000 ] - [ -0.121640250000000, 3.402160940000000, -0.029266740000000 ] - [ 0.016561830000000, 0.087555330000000, 3.359052640000000 ]- # 19 (Y) - [ 3.325919030000000, -0.083592210000000, 0.031356920000000 ] - [ -0.091857460000000, 4.030289430000000, 0.138740630000000 ] - [ 0.019109060000000, 0.091356720000000, 3.931602010000000 ]- # 20 (Y) - [ 3.325919030000000, 0.083592210000000, 0.031356920000000 ] - [ 0.091857460000000, 4.030289430000000, -0.138740630000000 ] - [ 0.019109060000000, -0.091356720000000, 3.931602010000000 ]- # 21 (Y) - [ 3.325919030000000, -0.083592210000000, 0.031356920000000 ] - [ -0.091857460000000, 4.030289430000000, 0.138740630000000 ] - [ 0.019109060000000, 0.091356720000000, 3.931602010000000 ]- # 22 (Y) - [ 3.325919030000000, 0.083592210000000, 0.031356920000000 ] - [ 0.091857460000000, 4.030289430000000, -0.138740630000000 ] - [ 0.019109060000000, -0.091356720000000, 3.931602010000000 ]dielectric_constant: - [ 3.183491410000000, 0.000000000000000, 0.021336190000000 ] - [ 0.000000000000000, 3.393631510000000, 0.000000000000000 ] - [ 0.021336150000000, 0.000000000000000, 3.362464970000000 ]displacements:- atom: 1 displacement: [ 0.0099999906720485, 0.0000000000000000, 0.0000136586581441 ] forces: - [ -0.1415619500000000, 0.0512781000000000, 0.1142663100000000 ] - [ 0.0024820700000000, -0.0005758500000000, -0.0000849000000000 ] - [ 0.0024763700000000, 0.0002587800000000, -0.0002942000000000 ] - [ -0.0010116900000000, -0.0005676400000000, -0.0009260800000000 ] - [ 0.0008365600000000, -0.0000688000000000, -0.0003965100000000 ] - [ 0.0008372300000000, -0.0001050400000000, -0.0001100900000000 ] - [ -0.0010555500000000, -0.0014370400000000, 0.0003251800000000 ] - [ -0.0006268400000000, -0.0002357700000000, 0.0005814400000000 ] - [ 0.0009119800000000, 0.0000604200000000, -0.0002201500000000 ] - [ -0.0004978500000000, -0.0001871100000000, -0.0001473000000000 ] - [ -0.0002290200000000, 0.0002114500000000, -0.0004679700000000 ] - [ 0.0008486400000000, -0.0000217400000000, -0.0004836300000000 ] - [ 0.0023672800000000, 0.0013162100000000, -0.0033619700000000 ] - [ -0.0011897200000000, 0.0002825600000000, 0.0007477300000000 ] - [ 0.0009088900000000, -0.0000009300000000, -0.0003010000000000 ] - [ 0.0034752300000000, 0.0042825800000000, 0.0048323000000000 ] - [ 0.0085449000000000, -0.0080381800000000, -0.0094982600000000 ] - [ 0.0013154800000000, -0.0000347400000000, -0.0004294300000000 ] - [ -0.0014498300000000, -0.0003051400000000, 0.0004017400000000 ] - [ 0.0004930300000000, 0.0002605400000000, 0.0002442000000000 ] - [ 0.0017272700000000, -0.0004127500000000, -0.0011516400000000 ] - [ -0.0014517900000000, 0.0002620100000000, 0.0001042300000000 ] - [ 0.0017312000000000, 0.0009175500000000, -0.0005388800000000 ] - [ 0.0004958400000000, -0.0002229700000000, 0.0005166600000000 ] - [ -0.0053157500000000, 0.0038988000000000, 0.0006010000000000 ] - [ 0.0018603300000000, 0.0000833800000000, 0.0007796800000000 ] - [ 0.0024200100000000, -0.0016207700000000, 0.0017316600000000 ] - [ -0.0012825900000000, 0.0001059800000000, -0.0010750600000000 ] - [ 0.0005193300000000, -0.0000263500000000, 0.0004538400000000 ] - [ 0.0005474100000000, -0.0003261900000000, 0.0000511900000000 ] - [ 0.0015272300000000, 0.0023845600000000, -0.0003412400000000 ] - [ -0.0004723600000000, -0.0023230200000000, 0.0023361700000000 ] - [ 0.0011336900000000, 0.0001255000000000, 0.0003968400000000 ] - [ -0.0005076400000000, 0.0008736300000000, 0.0006679900000000 ] - [ -0.0010686900000000, -0.0014107200000000, -0.0028370300000000 ] - [ 0.0010233000000000, 0.0002390300000000, -0.0000028700000000 ] - [ -0.0002738600000000, 0.0004059300000000, -0.0006990800000000 ] - [ -0.0006447100000000, 0.0001135500000000, -0.0005657400000000 ] - [ 0.0007728700000000, -0.0001783100000000, 0.0000627400000000 ] - [ -0.0006218800000000, 0.0008175200000000, -0.0000252400000000 ] - [ 0.0004144200000000, -0.0012229300000000, -0.0006847800000000 ] - [ 0.0012184200000000, -0.0004158900000000, 0.0001765900000000 ] - [ -0.0078590200000000, -0.0000139700000000, 0.0014792500000000 ] - [ 0.0020370300000000, 0.0005688300000000, 0.0017289400000000 ] - [ 0.0019850000000000, 0.0003717800000000, -0.0004804400000000 ] - [ -0.0036802600000000, 0.0002842100000000, -0.0048043700000000 ] - [ 0.0010882200000000, 0.0003258700000000, 0.0001614700000000 ] - [ 0.0010823800000000, -0.0004107800000000, 0.0021687600000000 ] - [ 0.0110381500000000, 0.0087847400000000, -0.0221047000000000 ] - [ 0.0010641300000000, -0.0010479400000000, 0.0020802300000000 ] - [ 0.0014079800000000, 0.0006791500000000, -0.0004959500000000 ] - [ -0.0021198300000000, -0.0006895000000000, 0.0009281900000000 ] - [ 0.0016599500000000, 0.0006970200000000, -0.0020584700000000 ] - [ 0.0009617600000000, 0.0003393400000000, -0.0000865100000000 ] - [ -0.0015945300000000, 0.0000913600000000, 0.0004361000000000 ] - [ 0.0002169400000000, 0.0008070400000000, 0.0005665700000000 ] - [ 0.0010752500000000, -0.0006108500000000, -0.0000393800000000 ] - [ -0.0006066600000000, -0.0001953200000000, -0.0003159300000000 ] - [ 0.0000459000000000, 0.0000585500000000, -0.0000611600000000 ] - [ 0.0008150900000000, -0.0003357300000000, -0.0004089400000000 ] - [ -0.0014111200000000, -0.0009940300000000, -0.0020852000000000 ] - [ -0.0002427800000000, 0.0001904200000000, 0.0006521200000000 ] - [ 0.0013738700000000, 0.0004235400000000, 0.0002806900000000 ] - [ -0.0020273200000000, -0.0020763600000000, 0.0014856500000000 ] - [ 0.0047311500000000, 0.0069852300000000, -0.0025249700000000 ] - [ 0.0016091800000000, 0.0004221400000000, 0.0005708500000000 ] - [ -0.0023016600000000, 0.0030720200000000, -0.0017849000000000 ] - [ 0.0005886800000000, -0.0004797600000000, 0.0007029900000000 ] - [ 0.0010490100000000, -0.0000554700000000, 0.0000981600000000 ] - [ -0.0036602100000000, 0.0011100100000000, -0.0014307700000000 ] - [ 0.0022215400000000, -0.0016717000000000, -0.0005054400000000 ] - [ 0.0012800900000000, 0.0002138800000000, 0.0006522600000000 ] - [ -0.0032776800000000, -0.0013773200000000, 0.0008984200000000 ] - [ 0.0006086100000000, -0.0002822000000000, 0.0005889200000000 ] - [ 0.0012688300000000, 0.0005912100000000, 0.0001911600000000 ] - [ -0.0011579600000000, -0.0002300300000000, -0.0008569800000000 ] - [ 0.0002249500000000, -0.0001212000000000, -0.0002478600000000 ] - [ 0.0008273500000000, 0.0003470700000000, 0.0000844600000000 ] - [ 0.0191398200000000, -0.0220822800000000, -0.0093354800000000 ] - [ 0.0053979800000000, 0.0040129800000000, 0.0046487000000000 ] - [ 0.0020802300000000, -0.0006580400000000, 0.0005057500000000 ] - [ -0.0015554200000000, 0.0000362000000000, -0.0009705800000000 ] - [ -0.0000647900000000, -0.0000863800000000, -0.0009732500000000 ] - [ 0.0012852500000000, -0.0004130300000000, 0.0004395500000000 ] - [ 0.0847816000000000, -0.0346196900000000, -0.0646532100000000 ] - [ -0.0057478200000000, 0.0012938400000000, -0.0025079500000000 ] - [ -0.0037083300000000, 0.0001136700000000, 0.0002965000000000 ] - [ 0.0038886900000000, 0.0019670500000000, 0.0022119000000000 ] - [ -0.0013931500000000, -0.0010424800000000, 0.0013824200000000 ] - [ -0.0018777100000000, -0.0001285800000000, -0.0005123300000000 ] - [ 0.0023251300000000, 0.0005359600000000, -0.0003228800000000 ] - [ -0.0000593000000000, 0.0003062000000000, -0.0011804400000000 ] - [ -0.0021082800000000, 0.0000969300000000, -0.0003956000000000 ] - [ 0.0010746700000000, -0.0000295400000000, 0.0005832000000000 ] - [ 0.0000416600000000, -0.0000325000000000, 0.0005562300000000 ] - [ -0.0015332900000000, 0.0000810900000000, -0.0000421500000000 ] - [ -0.0041307000000000, -0.0111397000000000, 0.0056024200000000 ] - [ 0.0001615200000000, 0.0015249300000000, -0.0034793900000000 ] - [ -0.0021949600000000, -0.0003803200000000, -0.0001154600000000 ] - [ 0.0051050200000000, -0.0033278700000000, -0.0041996200000000 ] - [ -0.0033643400000000, 0.0034293200000000, 0.0055866600000000 ] - [ -0.0022369400000000, -0.0000111800000000, -0.0002265000000000 ] - [ 0.0028765500000000, 0.0009443300000000, 0.0012692200000000 ] - [ -0.0004478200000000, -0.0002412300000000, -0.0002574600000000 ] - [ -0.0017425000000000, -0.0002297300000000, 0.0007232300000000 ] - [ 0.0054356700000000, 0.0006679800000000, 0.0005175600000000 ] - [ -0.0033754200000000, -0.0021008400000000, -0.0010389100000000 ] - [ -0.0024006700000000, 0.0009318800000000, -0.0013852400000000 ] - [ -0.0041327100000000, 0.0055290100000000, 0.0036349300000000 ] - [ 0.0035784600000000, -0.0024447400000000, -0.0028855400000000 ] - [ -0.0024631600000000, -0.0006750000000000, -0.0005415400000000 ] - [ 0.0004069400000000, 0.0003420000000000, -0.0004976300000000 ] - [ 0.0012402400000000, -0.0017342600000000, 0.0029988000000000 ] - [ -0.0018489800000000, -0.0001257800000000, 0.0002811700000000 ] - [ 0.0133459500000000, -0.0058239400000000, -0.0032019400000000 ] - [ -0.0027435500000000, 0.0008223000000000, -0.0007770400000000 ] - [ -0.0030928100000000, -0.0031097700000000, -0.0003981700000000 ] - [ 0.0025932000000000, -0.0002928900000000, 0.0020901200000000 ] - [ -0.0011061200000000, -0.0000238100000000, -0.0002091900000000 ] - [ -0.0012015100000000, -0.0011210300000000, 0.0002990200000000 ] - [ 0.0027759400000000, 0.0004780300000000, -0.0011915600000000 ] - [ -0.0011759200000000, 0.0004799900000000, -0.0005965600000000 ] - [ -0.0009352900000000, -0.0001552300000000, 0.0002641500000000 ] - [ 0.0020299300000000, 0.0008174100000000, 0.0009363600000000 ] - [ -0.0015176600000000, 0.0003178000000000, 0.0003454100000000 ] - [ -0.0003070700000000, -0.0001863000000000, -0.0005571000000000 ] - [ -0.0010576900000000, 0.0015099700000000, 0.0029135700000000 ] - [ 0.0021628900000000, 0.0003137800000000, 0.0010562800000000 ] - [ -0.0018858600000000, 0.0000657700000000, -0.0005822700000000 ] - [ -0.0087417300000000, 0.0032686200000000, -0.0090507000000000 ] - [ 0.0196357900000000, -0.0019313100000000, -0.0072440500000000 ] - [ -0.0031608000000000, 0.0000489600000000, 0.0000889400000000 ]- atom: 1 displacement: [ -0.0099999906720485, 0.0000000000000000, -0.0000136586581441 ] forces: - [ 0.1421183100000000, -0.0537950800000000, -0.1165377400000000 ] - [ -0.0023410900000000, 0.0003795400000000, 0.0003061400000000 ] - [ -0.0023472800000000, -0.0004534500000000, 0.0005144900000000 ] - [ 0.0011471900000000, 0.0003752800000000, 0.0011357300000000 ] - [ -0.0007049600000000, -0.0001230900000000, 0.0006123800000000 ] - [ -0.0007034500000000, -0.0000877100000000, 0.0003279000000000 ] - [ 0.0009309700000000, 0.0012527400000000, -0.0005458200000000 ] - [ 0.0004904700000000, 0.0000434100000000, -0.0008011700000000 ] - [ -0.0010441900000000, -0.0002502500000000, 0.0000023200000000 ] - [ 0.0003691700000000, -0.0000033400000000, -0.0000724600000000 ] - [ 0.0000946200000000, -0.0003996000000000, 0.0002485300000000 ] - [ -0.0009787600000000, -0.0001688500000000, 0.0002631200000000 ] - [ -0.0025002700000000, -0.0011261600000000, 0.0031438400000000 ] - [ 0.0010527900000000, -0.0000868400000000, -0.0009723900000000 ] - [ -0.0010400400000000, 0.0001909600000000, 0.0000824700000000 ] - [ -0.0036237900000000, -0.0041282000000000, -0.0050881000000000 ] - [ -0.0085764700000000, 0.0081080800000000, 0.0091680900000000 ] - [ -0.0014447900000000, 0.0002239800000000, 0.0002090600000000 ] - [ 0.0015858500000000, 0.0004872400000000, -0.0001847900000000 ] - [ -0.0003651800000000, -0.0000682500000000, -0.0000232600000000 ] - [ -0.0015982600000000, 0.0006077900000000, 0.0013755500000000 ] - [ 0.0015830300000000, -0.0000672900000000, 0.0001219000000000 ] - [ -0.0015926400000000, -0.0007192000000000, 0.0007552400000000 ] - [ -0.0003616100000000, 0.0004163900000000, -0.0002995800000000 ] - [ 0.0053159700000000, -0.0039686300000000, -0.0001024400000000 ] - [ -0.0018294600000000, -0.0001164400000000, -0.0003024900000000 ] - [ -0.0023987000000000, 0.0015873400000000, -0.0012588700000000 ] - [ 0.0013080400000000, -0.0001493300000000, 0.0015346700000000 ] - [ -0.0004985000000000, -0.0000096700000000, 0.0000187500000000 ] - [ -0.0005209100000000, 0.0002887400000000, 0.0004249200000000 ] - [ -0.0015458000000000, -0.0024201800000000, -0.0001328300000000 ] - [ 0.0004273600000000, 0.0022890600000000, -0.0028336300000000 ] - [ -0.0011576600000000, -0.0001645400000000, -0.0008708400000000 ] - [ 0.0004895400000000, -0.0009129300000000, -0.0011446800000000 ] - [ 0.0010369700000000, 0.0013616200000000, 0.0023478700000000 ] - [ -0.0010462400000000, -0.0002762200000000, -0.0004746900000000 ] - [ 0.0002528600000000, -0.0003693300000000, 0.0002246600000000 ] - [ 0.0006184700000000, -0.0000759700000000, 0.0000843900000000 ] - [ -0.0007973100000000, 0.0002154900000000, -0.0005392400000000 ] - [ 0.0006040400000000, -0.0007818500000000, -0.0004485300000000 ] - [ -0.0004784400000000, 0.0013080700000000, 0.0002305100000000 ] - [ -0.0012415100000000, 0.0004521200000000, -0.0006511200000000 ] - [ 0.0078799000000000, -0.0000583100000000, -0.0011593200000000 ] - [ -0.0020068900000000, -0.0005319800000000, -0.0012444700000000 ] - [ -0.0019597900000000, -0.0003371500000000, 0.0009600100000000 ] - [ 0.0036748200000000, -0.0002475700000000, 0.0052470900000000 ] - [ -0.0010622500000000, -0.0002883900000000, 0.0003099000000000 ] - [ -0.0010579400000000, 0.0004489000000000, -0.0016966700000000 ] - [ -0.0110536100000000, -0.0088241700000000, 0.0223199000000000 ] - [ -0.0010682400000000, 0.0010343400000000, -0.0020633800000000 ] - [ -0.0014079200000000, -0.0006813200000000, 0.0004976300000000 ] - [ 0.0021204200000000, 0.0006826500000000, -0.0009208100000000 ] - [ -0.0016531500000000, -0.0006950100000000, 0.0020478800000000 ] - [ -0.0009604200000000, -0.0003396500000000, 0.0000855000000000 ] - [ 0.0015996300000000, -0.0000871100000000, -0.0004354400000000 ] - [ -0.0002278000000000, -0.0007888500000000, -0.0005593800000000 ] - [ -0.0010748600000000, 0.0006126400000000, 0.0000396400000000 ] - [ 0.0006102900000000, 0.0001938400000000, 0.0003139100000000 ] - [ -0.0000478300000000, -0.0000591900000000, 0.0000595100000000 ] - [ -0.0008147200000000, 0.0003363500000000, 0.0004096800000000 ] - [ 0.0014926100000000, 0.0011583500000000, 0.0021417100000000 ] - [ 0.0002957500000000, -0.0000296300000000, -0.0006025100000000 ] - [ -0.0013057700000000, -0.0002570700000000, -0.0002275000000000 ] - [ 0.0021011300000000, 0.0022457600000000, -0.0014336500000000 ] - [ -0.0046218700000000, -0.0067599000000000, 0.0025556100000000 ] - [ -0.0015407900000000, -0.0002548400000000, -0.0005207000000000 ] - [ 0.0022402000000000, -0.0029123200000000, 0.0017303600000000 ] - [ -0.0006630000000000, 0.0006447800000000, -0.0007575500000000 ] - [ -0.0011141100000000, 0.0002206500000000, -0.0001492400000000 ] - [ 0.0036050900000000, -0.0009319100000000, 0.0014011600000000 ] - [ -0.0022792500000000, 0.0018251400000000, 0.0004513000000000 ] - [ -0.0013451700000000, -0.0000496000000000, -0.0007044600000000 ] - [ 0.0032200400000000, 0.0012242000000000, -0.0009510200000000 ] - [ -0.0006847400000000, 0.0001128600000000, -0.0006407900000000 ] - [ -0.0013338700000000, -0.0007572300000000, -0.0002418700000000 ] - [ 0.0010929400000000, 0.0000639300000000, 0.0008080100000000 ] - [ -0.0002940200000000, -0.0000460300000000, 0.0001928600000000 ] - [ -0.0008922800000000, -0.0005126500000000, -0.0001361600000000 ] - [ -0.0192630400000000, 0.0222378100000000, 0.0095324800000000 ] - [ -0.0052734300000000, -0.0041234100000000, -0.0045458300000000 ] - [ -0.0020119500000000, 0.0004921800000000, -0.0004525100000000 ] - [ 0.0016205000000000, -0.0002037000000000, 0.0010187800000000 ] - [ 0.0001255100000000, -0.0000817400000000, 0.0010093000000000 ] - [ -0.0012167500000000, 0.0002465300000000, -0.0003880600000000 ] - [ -0.0857669700000000, 0.0363234200000000, 0.0679125200000000 ] - [ 0.0058230800000000, -0.0012603000000000, 0.0026618300000000 ] - [ 0.0038081200000000, -0.0000979000000000, -0.0001212600000000 ] - [ -0.0037778100000000, -0.0019353600000000, -0.0020226400000000 ] - [ 0.0014927500000000, 0.0010510500000000, -0.0011916300000000 ] - [ 0.0019759600000000, 0.0001443900000000, 0.0006931800000000 ] - [ -0.0024388600000000, -0.0005299600000000, 0.0001424600000000 ] - [ -0.0000126800000000, -0.0003040400000000, 0.0010123300000000 ] - [ 0.0020084800000000, -0.0000837900000000, 0.0002152700000000 ] - [ -0.0011784100000000, 0.0000441800000000, -0.0007610400000000 ] - [ -0.0001357900000000, 0.0000476300000000, -0.0007288800000000 ] - [ 0.0014335200000000, -0.0000683400000000, -0.0001348500000000 ] - [ 0.0040260600000000, 0.0111159400000000, -0.0057689500000000 ] - [ -0.0002306600000000, -0.0015242000000000, 0.0033027900000000 ] - [ 0.0020951600000000, 0.0003679600000000, -0.0000648400000000 ] - [ -0.0052367200000000, 0.0033183000000000, 0.0040100100000000 ] - [ 0.0032568500000000, -0.0034257100000000, -0.0057437800000000 ] - [ 0.0021359300000000, -0.0000015900000000, 0.0000494200000000 ] - [ -0.0027920000000000, -0.0009502100000000, -0.0010802700000000 ] - [ 0.0005574500000000, 0.0002291600000000, 0.0004386700000000 ] - [ 0.0018409700000000, 0.0002147000000000, -0.0005475300000000 ] - [ -0.0053536900000000, -0.0006810900000000, -0.0003531500000000 ] - [ 0.0034655500000000, 0.0020647800000000, 0.0012076600000000 ] - [ 0.0025000700000000, -0.0009506200000000, 0.0015666300000000 ] - [ 0.0039583900000000, -0.0060019800000000, -0.0034036900000000 ] - [ -0.0037117200000000, 0.0020016500000000, 0.0031075400000000 ] - [ 0.0022833600000000, 0.0002057400000000, 0.0007845700000000 ] - [ -0.0005878100000000, -0.0008088700000000, 0.0007460800000000 ] - [ -0.0014101700000000, 0.0012568600000000, -0.0027278400000000 ] - [ 0.0016700000000000, -0.0003386400000000, -0.0000290700000000 ] - [ -0.0132019400000000, 0.0053637500000000, 0.0029027000000000 ] - [ 0.0029182900000000, -0.0012758900000000, 0.0005237300000000 ] - [ 0.0032702600000000, 0.0026538400000000, 0.0001470200000000 ] - [ -0.0024142500000000, -0.0001716500000000, -0.0023297600000000 ] - [ 0.0012871700000000, -0.0004378800000000, -0.0000345500000000 ] - [ 0.0013757800000000, 0.0006577100000000, -0.0005468600000000 ] - [ -0.0026010200000000, -0.0000191800000000, 0.0009536000000000 ] - [ 0.0013601300000000, -0.0000174700000000, 0.0003488400000000 ] - [ 0.0011098100000000, 0.0006160900000000, -0.0005129600000000 ] - [ -0.0018465600000000, -0.0003566200000000, -0.0012012000000000 ] - [ 0.0016960000000000, 0.0001454100000000, -0.0005904600000000 ] - [ 0.0004805400000000, 0.0006491100000000, 0.0003090200000000 ] - [ 0.0008743600000000, -0.0010457900000000, -0.0026657700000000 ] - [ -0.0023152400000000, 0.0001420500000000, -0.0007534700000000 ] - [ 0.0017083900000000, 0.0003973100000000, 0.0008269500000000 ] - [ 0.0086049500000000, -0.0028231900000000, 0.0093413500000000 ] - [ -0.0191135000000000, 0.0028966200000000, 0.0068003700000000 ] - [ 0.0029767400000000, 0.0004149900000000, 0.0001611300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0527293600000000, -0.1529252800000000, -0.0726439800000000 ] - [ 0.0004217600000000, -0.0015672200000000, -0.0001620000000000 ] - [ -0.0004060500000000, -0.0015695300000000, -0.0000204600000000 ] - [ -0.0004071000000000, -0.0018399400000000, 0.0002154300000000 ] - [ 0.0000584300000000, -0.0007725500000000, 0.0002057100000000 ] - [ 0.0000959900000000, -0.0007737200000000, 0.0000509600000000 ] - [ 0.0012681000000000, 0.0026208000000000, -0.0006371000000000 ] - [ 0.0000752000000000, 0.0038634900000000, -0.0011516300000000 ] - [ -0.0002189900000000, 0.0004384000000000, -0.0001350300000000 ] - [ 0.0000236300000000, 0.0009615300000000, -0.0001055600000000 ] - [ -0.0003684000000000, 0.0014848000000000, 0.0002072900000000 ] - [ -0.0001380000000000, 0.0003452600000000, -0.0000874800000000 ] - [ 0.0011699300000000, -0.0002648800000000, -0.0014172500000000 ] - [ 0.0001173300000000, -0.0024097800000000, -0.0015060000000000 ] - [ -0.0001598400000000, -0.0003102500000000, -0.0001045200000000 ] - [ 0.0041371700000000, -0.0023748300000000, 0.0012502500000000 ] - [ -0.0081113200000000, -0.0048629500000000, 0.0066754400000000 ] - [ -0.0001925300000000, -0.0004068500000000, -0.0001517300000000 ] - [ -0.0001012000000000, 0.0033057800000000, 0.0005431000000000 ] - [ 0.0003861800000000, 0.0009253400000000, -0.0000027300000000 ] - [ -0.0007503200000000, 0.0010629200000000, 0.0007582400000000 ] - [ 0.0004625400000000, 0.0033131800000000, -0.0020515500000000 ] - [ 0.0005765600000000, 0.0010613500000000, 0.0000059700000000 ] - [ -0.0000978100000000, 0.0009262600000000, -0.0001666300000000 ] - [ 0.0007464100000000, 0.0139652200000000, -0.0035127800000000 ] - [ 0.0005205200000000, 0.0004275200000000, 0.0003486100000000 ] - [ -0.0014579400000000, 0.0007660800000000, -0.0008786200000000 ] - [ -0.0001028000000000, 0.0007661600000000, 0.0010392500000000 ] - [ 0.0003958200000000, 0.0001032900000000, 0.0004646400000000 ] - [ -0.0002491600000000, -0.0000258200000000, 0.0001017500000000 ] - [ 0.0011395900000000, 0.0004261800000000, -0.0004693700000000 ] - [ -0.0043125600000000, 0.0024004200000000, -0.0085405500000000 ] - [ -0.0003300400000000, -0.0002068900000000, -0.0004498900000000 ] - [ 0.0013843700000000, 0.0002031400000000, 0.0011054900000000 ] - [ -0.0003364300000000, 0.0000758200000000, 0.0011814000000000 ] - [ -0.0001531900000000, -0.0000959900000000, -0.0002631700000000 ] - [ 0.0001947900000000, 0.0005118600000000, -0.0001662600000000 ] - [ -0.0004202500000000, 0.0005157200000000, -0.0011590600000000 ] - [ -0.0002139100000000, 0.0002214300000000, -0.0004326000000000 ] - [ 0.0011145100000000, 0.0010637800000000, 0.0001630400000000 ] - [ -0.0081956000000000, 0.0111267300000000, 0.0035078400000000 ] - [ -0.0003208900000000, 0.0003330100000000, -0.0003117700000000 ] - [ 0.0014011700000000, 0.0051876000000000, 0.0215012700000000 ] - [ 0.0006727500000000, -0.0005096900000000, 0.0007700400000000 ] - [ -0.0010574700000000, -0.0008433400000000, 0.0008216800000000 ] - [ -0.0010382900000000, -0.0006501800000000, -0.0030565800000000 ] - [ 0.0002110300000000, -0.0003893400000000, 0.0001978700000000 ] - [ -0.0006302000000000, -0.0003309200000000, -0.0008156200000000 ] - [ 0.0071826100000000, -0.0050889600000000, -0.0089547500000000 ] - [ -0.0012917300000000, -0.0028105100000000, 0.0003008200000000 ] - [ -0.0003121700000000, -0.0006717600000000, 0.0002424100000000 ] - [ -0.0006845000000000, -0.0028496000000000, 0.0017005000000000 ] - [ -0.0011472800000000, -0.0017260100000000, 0.0014590800000000 ] - [ -0.0001205900000000, -0.0005340300000000, 0.0001727700000000 ] - [ -0.0015240800000000, 0.0045066900000000, 0.0011254200000000 ] - [ -0.0014218900000000, 0.0033763200000000, 0.0006224400000000 ] - [ -0.0003874400000000, 0.0007755900000000, 0.0001831000000000 ] - [ -0.0004515900000000, 0.0014128800000000, 0.0006366100000000 ] - [ -0.0002582700000000, 0.0010686200000000, 0.0004397200000000 ] - [ -0.0002762500000000, 0.0004966400000000, 0.0003046700000000 ] - [ -0.0006683600000000, 0.0005459200000000, 0.0013286500000000 ] - [ 0.0017391100000000, 0.0009316700000000, 0.0013804200000000 ] - [ -0.0001314800000000, 0.0001041400000000, 0.0001120800000000 ] - [ -0.0015999800000000, 0.0014277700000000, -0.0022748900000000 ] - [ 0.0028379800000000, 0.0038950500000000, -0.0010325600000000 ] - [ -0.0002744700000000, 0.0001045200000000, -0.0002071700000000 ] - [ 0.0003948200000000, 0.0001036200000000, -0.0009989300000000 ] - [ -0.0014187400000000, -0.0000065600000000, -0.0010992200000000 ] - [ 0.0001670700000000, 0.0000355300000000, 0.0000875400000000 ] - [ 0.0038683100000000, 0.0020225700000000, 0.0068603400000000 ] - [ -0.0017540600000000, 0.0006068000000000, 0.0003686300000000 ] - [ 0.0003619800000000, 0.0000640900000000, 0.0001535800000000 ] - [ 0.0052683700000000, 0.0068521800000000, -0.0026900600000000 ] - [ -0.0016675400000000, 0.0004504300000000, -0.0008952000000000 ] - [ 0.0002570000000000, 0.0003274900000000, -0.0000883500000000 ] - [ 0.0005747500000000, 0.0005994000000000, 0.0010364900000000 ] - [ -0.0002864300000000, 0.0002460100000000, -0.0000164300000000 ] - [ 0.0002278000000000, 0.0002321600000000, 0.0001069500000000 ] - [ -0.0212068800000000, 0.0094917200000000, 0.0069019600000000 ] - [ 0.0048921500000000, -0.0006718800000000, 0.0022620500000000 ] - [ -0.0002082500000000, -0.0002392800000000, -0.0000687200000000 ] - [ -0.0003336900000000, -0.0008106400000000, -0.0002025000000000 ] - [ 0.0010584700000000, -0.0004785900000000, 0.0008942400000000 ] - [ -0.0000216200000000, -0.0002683600000000, -0.0000256100000000 ] - [ -0.0366925500000000, 0.0673548000000000, 0.0521841100000000 ] - [ -0.0021886400000000, 0.0044397500000000, -0.0015486300000000 ] - [ 0.0010189600000000, 0.0010185500000000, 0.0002575300000000 ] - [ 0.0018927100000000, 0.0033984800000000, 0.0006415500000000 ] - [ -0.0003648600000000, 0.0020517200000000, -0.0004062000000000 ] - [ 0.0003980600000000, 0.0009711800000000, 0.0003612700000000 ] - [ -0.0034842800000000, -0.0059604300000000, -0.0020837000000000 ] - [ 0.0040779100000000, -0.0052809300000000, 0.0041778700000000 ] - [ 0.0001182000000000, -0.0008166900000000, -0.0001671200000000 ] - [ -0.0004824900000000, -0.0018707700000000, -0.0005568000000000 ] - [ 0.0006364800000000, -0.0013085800000000, -0.0000312000000000 ] - [ 0.0000078000000000, -0.0006835000000000, -0.0001709000000000 ] - [ -0.0024141000000000, -0.0019870600000000, 0.0019710200000000 ] - [ 0.0041412500000000, 0.0037941200000000, 0.0042661600000000 ] - [ 0.0001081100000000, 0.0006659500000000, -0.0001496100000000 ] - [ -0.0040586600000000, 0.0028280300000000, -0.0045789200000000 ] - [ 0.0028135200000000, -0.0000270600000000, -0.0036398300000000 ] - [ -0.0001584600000000, 0.0005576700000000, -0.0001767300000000 ] - [ 0.0008060700000000, -0.0026836300000000, -0.0011319600000000 ] - [ -0.0010779600000000, -0.0016260000000000, -0.0005289600000000 ] - [ 0.0005597700000000, -0.0003394400000000, -0.0002755300000000 ] - [ 0.0048556000000000, -0.0068200300000000, 0.0055578800000000 ] - [ -0.0015655500000000, -0.0028336300000000, -0.0011787200000000 ] - [ 0.0010145000000000, -0.0010768700000000, 0.0008413000000000 ] - [ 0.0036806500000000, -0.0051741900000000, -0.0022840100000000 ] - [ -0.0043542500000000, -0.0083620400000000, -0.0032953300000000 ] - [ -0.0002610000000000, -0.0008516200000000, 0.0000439100000000 ] - [ 0.0006973600000000, -0.0010892200000000, 0.0013292000000000 ] - [ -0.0006443100000000, -0.0020568600000000, 0.0012396000000000 ] - [ -0.0001946300000000, -0.0005451400000000, 0.0002043900000000 ] - [ -0.0053321600000000, 0.0396145000000000, 0.0007668100000000 ] - [ 0.0016694300000000, 0.0006832900000000, 0.0002757800000000 ] - [ -0.0020522400000000, 0.0001189100000000, 0.0002538300000000 ] - [ 0.0001174300000000, 0.0009809200000000, -0.0001279800000000 ] - [ 0.0005663600000000, 0.0002038100000000, 0.0001793500000000 ] - [ -0.0006213500000000, -0.0000510200000000, -0.0005537600000000 ] - [ -0.0002823900000000, -0.0049934400000000, 0.0033183900000000 ] - [ 0.0009381300000000, -0.0008498100000000, 0.0004237800000000 ] - [ -0.0004187200000000, -0.0011233700000000, 0.0000904100000000 ] - [ 0.0000573000000000, -0.0044697500000000, -0.0045134600000000 ] - [ 0.0007964200000000, -0.0008703200000000, -0.0004499000000000 ] - [ -0.0006389200000000, -0.0012346400000000, -0.0005156600000000 ] - [ 0.0001696500000000, 0.0022895800000000, -0.0003669900000000 ] - [ -0.0022912400000000, 0.0030365500000000, -0.0047801000000000 ] - [ -0.0001710500000000, 0.0008588100000000, -0.0001102700000000 ] - [ 0.0051525600000000, 0.0050342200000000, 0.0057446500000000 ] - [ 0.0026935700000000, 0.0152945000000000, -0.0016363400000000 ] - [ -0.0001539000000000, 0.0009959300000000, 0.0002884700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0525527100000000, 0.1556147100000000, 0.0719382100000000 ] - [ -0.0002913500000000, 0.0013842700000000, 0.0003857900000000 ] - [ 0.0005489200000000, 0.0013819300000000, 0.0002397400000000 ] - [ 0.0005359400000000, 0.0016559100000000, -0.0000039000000000 ] - [ 0.0000759100000000, 0.0005852200000000, 0.0000099600000000 ] - [ 0.0000414500000000, 0.0005840300000000, 0.0001644600000000 ] - [ -0.0014229700000000, -0.0028315400000000, 0.0004301900000000 ] - [ -0.0002066200000000, -0.0040871400000000, 0.0009566200000000 ] - [ 0.0000919900000000, -0.0006329900000000, -0.0000836300000000 ] - [ -0.0001598600000000, -0.0011582200000000, -0.0001169500000000 ] - [ 0.0002438500000000, -0.0016879900000000, -0.0004352200000000 ] - [ 0.0000094700000000, -0.0005391100000000, -0.0001327100000000 ] - [ -0.0012756200000000, 0.0004719600000000, 0.0011655700000000 ] - [ -0.0002558400000000, 0.0026247200000000, 0.0012962600000000 ] - [ 0.0000322400000000, 0.0005034200000000, -0.0001156000000000 ] - [ -0.0042694400000000, 0.0026199400000000, -0.0014464500000000 ] - [ 0.0080535000000000, 0.0051172000000000, -0.0069454300000000 ] - [ 0.0000662800000000, 0.0006008100000000, -0.0000679600000000 ] - [ 0.0002292600000000, -0.0031464500000000, -0.0003217700000000 ] - [ -0.0002534500000000, -0.0007424000000000, 0.0002229800000000 ] - [ 0.0008882000000000, -0.0008779700000000, -0.0005431300000000 ] - [ -0.0003357500000000, -0.0031391300000000, 0.0022547600000000 ] - [ -0.0004442000000000, -0.0008795500000000, 0.0002101000000000 ] - [ 0.0002301900000000, -0.0007414800000000, 0.0003866200000000 ] - [ -0.0006992300000000, -0.0138238200000000, 0.0039433000000000 ] - [ -0.0004935000000000, -0.0004733500000000, 0.0001279500000000 ] - [ 0.0014925300000000, -0.0008137300000000, 0.0013600400000000 ] - [ 0.0001246600000000, -0.0008125300000000, -0.0005737900000000 ] - [ -0.0003715700000000, -0.0001439800000000, 0.0000095000000000 ] - [ 0.0002775300000000, -0.0000170400000000, 0.0003713800000000 ] - [ -0.0011506000000000, -0.0004329100000000, 0.0000015100000000 ] - [ 0.0043370300000000, -0.0024362500000000, 0.0081773900000000 ] - [ 0.0003130000000000, 0.0001722600000000, -0.0000214900000000 ] - [ -0.0014258200000000, -0.0002316400000000, -0.0015894000000000 ] - [ 0.0003158000000000, -0.0001066100000000, -0.0016753100000000 ] - [ 0.0001341700000000, 0.0000596700000000, -0.0002113300000000 ] - [ -0.0002227200000000, -0.0004713000000000, -0.0003139300000000 ] - [ 0.0003964100000000, -0.0004773300000000, 0.0006916100000000 ] - [ 0.0001943400000000, -0.0001851100000000, -0.0000395300000000 ] - [ -0.0011614900000000, -0.0010216900000000, -0.0006446300000000 ] - [ 0.0083008500000000, -0.0112630700000000, -0.0040517700000000 ] - [ 0.0003033000000000, -0.0002977000000000, -0.0001617500000000 ] - [ -0.0014013800000000, -0.0052701500000000, -0.0209576400000000 ] - [ -0.0006515000000000, 0.0005484300000000, -0.0002956600000000 ] - [ 0.0010912200000000, 0.0008788400000000, -0.0003455200000000 ] - [ 0.0010593000000000, 0.0006814100000000, 0.0035422800000000 ] - [ -0.0001846600000000, 0.0004292300000000, 0.0002776700000000 ] - [ 0.0006592300000000, 0.0003659600000000, 0.0012996700000000 ] - [ -0.0070531300000000, 0.0052437700000000, 0.0087968900000000 ] - [ 0.0012909300000000, 0.0028333900000000, -0.0003070300000000 ] - [ 0.0003190900000000, 0.0006764700000000, -0.0002450700000000 ] - [ 0.0006834400000000, 0.0028741300000000, -0.0017014000000000 ] - [ 0.0011586100000000, 0.0017384200000000, -0.0014731400000000 ] - [ 0.0001251200000000, 0.0005375100000000, -0.0001747100000000 ] - [ 0.0015103300000000, -0.0045261600000000, -0.0011314100000000 ] - [ 0.0014497000000000, -0.0034140800000000, -0.0006281100000000 ] - [ 0.0003912600000000, -0.0007809300000000, -0.0001837700000000 ] - [ 0.0004519800000000, -0.0014234600000000, -0.0006433600000000 ] - [ 0.0002618900000000, -0.0010774000000000, -0.0004439700000000 ] - [ 0.0002803600000000, -0.0005012100000000, -0.0003073600000000 ] - [ 0.0007390500000000, -0.0003945400000000, -0.0012867700000000 ] - [ -0.0016830200000000, -0.0007776200000000, -0.0013330300000000 ] - [ 0.0002025300000000, 0.0000606300000000, -0.0000602000000000 ] - [ 0.0016556100000000, -0.0012847900000000, 0.0023312300000000 ] - [ -0.0027960100000000, -0.0037668000000000, 0.0010932900000000 ] - [ 0.0003456700000000, 0.0000599500000000, 0.0002610600000000 ] - [ -0.0004844000000000, 0.0001003100000000, 0.0009392800000000 ] - [ 0.0013645500000000, 0.0001769300000000, 0.0010583500000000 ] - [ -0.0002301600000000, 0.0001316100000000, -0.0001390700000000 ] - [ -0.0040073800000000, -0.0018585400000000, -0.0070076200000000 ] - [ 0.0017048800000000, -0.0004427500000000, -0.0004241700000000 ] - [ -0.0004265100000000, 0.0001049600000000, -0.0002028200000000 ] - [ -0.0054141900000000, -0.0070926600000000, 0.0026855100000000 ] - [ 0.0016267200000000, -0.0006156700000000, 0.0008582100000000 ] - [ -0.0003201000000000, -0.0004907500000000, 0.0000384700000000 ] - [ -0.0006526400000000, -0.0007659500000000, -0.0011096400000000 ] - [ 0.0002239900000000, -0.0004128800000000, -0.0000367100000000 ] - [ -0.0002929200000000, -0.0003961300000000, -0.0001614300000000 ] - [ 0.0211412000000000, -0.0097112600000000, -0.0068079800000000 ] - [ -0.0048398100000000, 0.0004883700000000, -0.0022122300000000 ] - [ 0.0002826600000000, 0.0000703600000000, 0.0001227200000000 ] - [ 0.0004007300000000, 0.0006434900000000, 0.0002498100000000 ] - [ -0.0009967300000000, 0.0003137300000000, -0.0008497600000000 ] - [ 0.0000933500000000, 0.0001006400000000, 0.0000778600000000 ] - [ 0.0356036200000000, -0.0672993900000000, -0.0503274400000000 ] - [ 0.0023144600000000, -0.0044408200000000, 0.0017295000000000 ] - [ -0.0009359300000000, -0.0010048100000000, -0.0000801800000000 ] - [ -0.0017936900000000, -0.0033882100000000, -0.0004633000000000 ] - [ 0.0004621300000000, -0.0020518700000000, 0.0005912600000000 ] - [ -0.0003068400000000, -0.0009592600000000, -0.0001828800000000 ] - [ 0.0034473400000000, 0.0060146000000000, 0.0019177300000000 ] - [ -0.0042422200000000, 0.0053466700000000, -0.0044164000000000 ] - [ -0.0002256400000000, 0.0008340300000000, -0.0000129900000000 ] - [ 0.0003940600000000, 0.0018941200000000, 0.0003919200000000 ] - [ -0.0007438500000000, 0.0013290700000000, -0.0001416600000000 ] - [ -0.0001129500000000, 0.0007016000000000, -0.0000064100000000 ] - [ 0.0022733300000000, 0.0018305400000000, -0.0020965100000000 ] - [ -0.0042726200000000, -0.0038674700000000, -0.0044761300000000 ] - [ -0.0002175200000000, -0.0006881100000000, -0.0000293800000000 ] - [ 0.0040311200000000, -0.0029200400000000, 0.0044133300000000 ] - [ -0.0029327300000000, 0.0000036700000000, 0.0034866000000000 ] - [ 0.0000515900000000, -0.0005775400000000, -0.0000019700000000 ] - [ -0.0007024000000000, 0.0026943300000000, 0.0013215600000000 ] - [ 0.0011823700000000, 0.0016240800000000, 0.0007100200000000 ] - [ -0.0004673100000000, 0.0003266500000000, 0.0004558600000000 ] - [ -0.0047179500000000, 0.0068380300000000, -0.0053605500000000 ] - [ 0.0016627900000000, 0.0028470300000000, 0.0013739800000000 ] - [ -0.0009218600000000, 0.0010698600000000, -0.0006701000000000 ] - [ -0.0038812700000000, 0.0047520100000000, 0.0025388100000000 ] - [ 0.0041922700000000, 0.0079663600000000, 0.0035018600000000 ] - [ 0.0000787100000000, 0.0003946900000000, 0.0002020400000000 ] - [ -0.0008735600000000, 0.0006362700000000, -0.0010800500000000 ] - [ 0.0004645000000000, 0.0016138100000000, -0.0009860500000000 ] - [ 0.0000130000000000, 0.0000847200000000, 0.0000440700000000 ] - [ 0.0062290600000000, -0.0429872800000000, -0.0013668400000000 ] - [ -0.0015115900000000, -0.0011609400000000, -0.0005285000000000 ] - [ 0.0022245100000000, -0.0006087100000000, -0.0005108000000000 ] - [ 0.0000738400000000, -0.0014645200000000, -0.0000999000000000 ] - [ -0.0003951900000000, -0.0006732900000000, -0.0004282200000000 ] - [ 0.0007920500000000, -0.0004263800000000, 0.0003171000000000 ] - [ 0.0004762000000000, 0.0054878100000000, -0.0036241600000000 ] - [ -0.0007740300000000, 0.0013189600000000, -0.0006821900000000 ] - [ 0.0005977300000000, 0.0015796000000000, -0.0003409700000000 ] - [ 0.0001253900000000, 0.0049636900000000, 0.0043382400000000 ] - [ -0.0006313900000000, 0.0013399200000000, 0.0002069200000000 ] - [ 0.0008264500000000, 0.0016997700000000, 0.0002737600000000 ] - [ -0.0003628800000000, -0.0018144500000000, 0.0006333800000000 ] - [ 0.0021446200000000, -0.0025857600000000, 0.0050830400000000 ] - [ -0.0000101600000000, -0.0003981600000000, 0.0003602100000000 ] - [ -0.0053983300000000, -0.0045443600000000, -0.0055481600000000 ] - [ -0.0025226200000000, -0.0147544200000000, 0.0016037000000000 ] - [ -0.0000295700000000, -0.0005349400000000, -0.0000441400000000 ]- atom: 1 displacement: [ -0.0010555777576904, 0.0000000000000000, 0.0099441317166191 ] forces: - [ 0.1326740500000000, -0.0801162700000000, -0.2114332100000000 ] - [ -0.0005894500000000, -0.0001740700000000, -0.0008652700000000 ] - [ -0.0003787200000000, -0.0004042000000000, -0.0008474400000000 ] - [ -0.0008498200000000, 0.0000609400000000, 0.0035789400000000 ] - [ -0.0002317400000000, -0.0001555300000000, 0.0009503300000000 ] - [ -0.0005190400000000, 0.0000033800000000, 0.0009226700000000 ] - [ 0.0004742700000000, 0.0005763800000000, -0.0009939400000000 ] - [ 0.0006817500000000, 0.0009745100000000, -0.0016169600000000 ] - [ -0.0002801100000000, -0.0000857200000000, -0.0003611200000000 ] - [ -0.0000595900000000, -0.0000905600000000, 0.0005416900000000 ] - [ -0.0004082500000000, -0.0004432500000000, 0.0009430000000000 ] - [ -0.0005343800000000, -0.0001250000000000, 0.0003413800000000 ] - [ -0.0035742500000000, -0.0013228600000000, 0.0043894300000000 ] - [ 0.0009098300000000, -0.0013241100000000, 0.0007960200000000 ] - [ -0.0003604600000000, 0.0001105200000000, 0.0000516400000000 ] - [ 0.0044980200000000, 0.0009944500000000, -0.0008142600000000 ] - [ -0.0102082600000000, 0.0076732100000000, 0.0059408400000000 ] - [ -0.0005292000000000, 0.0000667900000000, -0.0000979100000000 ] - [ 0.0002161600000000, 0.0022869500000000, 0.0003551600000000 ] - [ 0.0004287300000000, 0.0003542200000000, -0.0000700600000000 ] - [ -0.0007502800000000, 0.0002491900000000, 0.0006254100000000 ] - [ 0.0005161300000000, -0.0003493100000000, 0.0003946600000000 ] - [ -0.0013626100000000, -0.0006354500000000, 0.0005637400000000 ] - [ 0.0001545800000000, 0.0002411800000000, -0.0000964200000000 ] - [ 0.0013777600000000, -0.0056471100000000, -0.0039662100000000 ] - [ -0.0011017400000000, 0.0000519000000000, -0.0006973000000000 ] - [ -0.0007757300000000, 0.0001754200000000, -0.0011281800000000 ] - [ 0.0004113100000000, 0.0009980600000000, 0.0036020400000000 ] - [ 0.0003404200000000, -0.0000136100000000, 0.0007429700000000 ] - [ -0.0002588500000000, 0.0003153600000000, 0.0009863200000000 ] - [ -0.0026935500000000, -0.0031487800000000, -0.0013853900000000 ] - [ 0.0009113900000000, -0.0022990300000000, -0.0020347200000000 ] - [ -0.0004147800000000, -0.0000711500000000, -0.0007808900000000 ] - [ 0.0011952100000000, 0.0006596700000000, 0.0010093900000000 ] - [ 0.0004333600000000, 0.0009498500000000, 0.0024675900000000 ] - [ -0.0003429100000000, -0.0001640600000000, 0.0000317800000000 ] - [ -0.0000540100000000, -0.0002768500000000, 0.0005142900000000 ] - [ 0.0004937900000000, -0.0002676700000000, 0.0007769000000000 ] - [ -0.0001544200000000, 0.0000268000000000, -0.0001002700000000 ] - [ 0.0004400400000000, 0.0001378100000000, -0.0009231700000000 ] - [ -0.0009622800000000, 0.0017180000000000, -0.0000357700000000 ] - [ -0.0005761700000000, 0.0002373500000000, -0.0006633500000000 ] - [ 0.0043358600000000, 0.0209662200000000, 0.0237110500000000 ] - [ -0.0001812900000000, 0.0000630100000000, -0.0004371200000000 ] - [ -0.0013207200000000, -0.0000000700000000, 0.0001003800000000 ] - [ 0.0011203000000000, -0.0016988100000000, 0.0065459900000000 ] - [ -0.0005504700000000, -0.0001683900000000, 0.0006447200000000 ] - [ 0.0001488300000000, 0.0000974300000000, 0.0001046700000000 ] - [ -0.0225450600000000, -0.0112611400000000, 0.0219485500000000 ] - [ 0.0014902600000000, 0.0005221900000000, -0.0009834000000000 ] - [ -0.0005734500000000, -0.0002412000000000, -0.0000429200000000 ] - [ 0.0011364300000000, 0.0004027000000000, 0.0032575300000000 ] - [ -0.0016598400000000, -0.0009114100000000, 0.0022461900000000 ] - [ -0.0002160400000000, -0.0001817600000000, 0.0002777100000000 ] - [ 0.0010673800000000, -0.0006875300000000, -0.0009150100000000 ] - [ -0.0001252500000000, -0.0007614800000000, -0.0010779500000000 ] - [ -0.0002909000000000, 0.0001485300000000, -0.0001762700000000 ] - [ -0.0003289000000000, 0.0007943800000000, 0.0010227200000000 ] - [ -0.0000118100000000, 0.0004609400000000, 0.0006384100000000 ] - [ -0.0003711100000000, 0.0002276900000000, 0.0003561900000000 ] - [ -0.0010552900000000, 0.0012199300000000, 0.0011230900000000 ] - [ 0.0020192200000000, 0.0013450100000000, 0.0004180800000000 ] - [ -0.0004613600000000, -0.0000091100000000, -0.0000189900000000 ] - [ 0.0016773100000000, -0.0007931200000000, 0.0000114100000000 ] - [ -0.0048653200000000, -0.0071423900000000, 0.0026771300000000 ] - [ -0.0004609600000000, -0.0000134600000000, -0.0001979000000000 ] - [ 0.0012944100000000, -0.0030811400000000, 0.0021021500000000 ] - [ 0.0006410800000000, -0.0003154800000000, 0.0001343700000000 ] - [ -0.0006198100000000, 0.0001202400000000, 0.0000355000000000 ] - [ 0.0010453000000000, 0.0026059300000000, 0.0013152600000000 ] - [ -0.0023156900000000, 0.0018365700000000, 0.0003949100000000 ] - [ -0.0001240700000000, 0.0001449000000000, -0.0002653400000000 ] - [ 0.0017261800000000, 0.0009640300000000, -0.0021473400000000 ] - [ -0.0001761900000000, -0.0000051000000000, -0.0010138400000000 ] - [ -0.0005285700000000, -0.0001349000000000, -0.0005801400000000 ] - [ 0.0004148000000000, -0.0000170100000000, 0.0014788400000000 ] - [ -0.0000953100000000, -0.0000657100000000, 0.0006693700000000 ] - [ -0.0002795400000000, -0.0003599800000000, 0.0003582700000000 ] - [ -0.0084460900000000, 0.0071165300000000, -0.0047455100000000 ] - [ -0.0003220700000000, -0.0010416200000000, -0.0054985400000000 ] - [ -0.0007761400000000, 0.0000765600000000, -0.0004984300000000 ] - [ 0.0012222300000000, -0.0005545300000000, 0.0021961300000000 ] - [ 0.0006583500000000, 0.0003753600000000, 0.0027262500000000 ] - [ -0.0002629000000000, 0.0000489700000000, 0.0002455600000000 ] - [ -0.0810786400000000, 0.0574187000000000, 0.1458167200000000 ] - [ -0.0000598100000000, -0.0012222900000000, 0.0026846100000000 ] - [ 0.0017845600000000, 0.0002111800000000, 0.0010297000000000 ] - [ -0.0010321900000000, 0.0000347600000000, -0.0069183900000000 ] - [ 0.0008609900000000, 0.0013417400000000, -0.0019817100000000 ] - [ 0.0003958100000000, -0.0000367700000000, -0.0006341500000000 ] - [ -0.0013164800000000, -0.0002461500000000, 0.0015305700000000 ] - [ -0.0000029000000000, -0.0004586900000000, 0.0027035600000000 ] - [ 0.0006767400000000, -0.0000452600000000, 0.0004930300000000 ] - [ -0.0001831400000000, -0.0003929200000000, -0.0018142600000000 ] - [ -0.0000180900000000, 0.0000396400000000, -0.0018187000000000 ] - [ 0.0004479300000000, -0.0000418600000000, -0.0005688200000000 ] - [ 0.0064283100000000, 0.0141421300000000, -0.0070486100000000 ] - [ -0.0025886100000000, 0.0012240200000000, -0.0003346600000000 ] - [ 0.0008507800000000, 0.0001582600000000, 0.0000217300000000 ] - [ -0.0044446600000000, -0.0027632000000000, -0.0025921500000000 ] - [ 0.0033426400000000, -0.0030680700000000, -0.0059037400000000 ] - [ 0.0003973100000000, 0.0000645900000000, -0.0001889300000000 ] - [ 0.0006090200000000, -0.0025579300000000, -0.0027780700000000 ] - [ -0.0011023900000000, -0.0009102600000000, -0.0006482200000000 ] - [ 0.0008697400000000, 0.0000516500000000, -0.0004731300000000 ] - [ -0.0022455100000000, 0.0019797300000000, 0.0001775000000000 ] - [ 0.0032958200000000, 0.0018739700000000, 0.0021137900000000 ] - [ 0.0006800400000000, -0.0003908100000000, 0.0008661300000000 ] - [ 0.0025386000000000, -0.0033069700000000, 0.0000272700000000 ] - [ -0.0048619500000000, -0.0063093200000000, 0.0066796300000000 ] - [ 0.0005537000000000, -0.0001868300000000, 0.0009776300000000 ] - [ -0.0009317300000000, 0.0000473200000000, -0.0011097600000000 ] - [ -0.0002439600000000, 0.0014981100000000, -0.0044265400000000 ] - [ 0.0006160100000000, -0.0003862600000000, -0.0005876900000000 ] - [ -0.0048467400000000, 0.0014763900000000, 0.0119479500000000 ] - [ 0.0016495600000000, -0.0006210200000000, 0.0013828300000000 ] - [ 0.0002671700000000, -0.0001587900000000, 0.0030034400000000 ] - [ -0.0006819400000000, 0.0003866500000000, -0.0044132600000000 ] - [ 0.0001586100000000, -0.0001976800000000, -0.0010817900000000 ] - [ 0.0009874400000000, 0.0006418000000000, -0.0021293800000000 ] - [ -0.0007971700000000, 0.0009225200000000, 0.0009812700000000 ] - [ 0.0000885500000000, 0.0002364600000000, 0.0003769200000000 ] - [ 0.0010270400000000, 0.0010159300000000, -0.0001579700000000 ] - [ -0.0000256100000000, -0.0010797500000000, -0.0019170700000000 ] - [ 0.0010812700000000, 0.0000926700000000, -0.0007531400000000 ] - [ -0.0003084300000000, -0.0002240200000000, -0.0003120600000000 ] - [ 0.0019101500000000, -0.0013667000000000, -0.0033263400000000 ] - [ -0.0044374400000000, 0.0008475900000000, -0.0098787800000000 ] - [ 0.0001738700000000, 0.0003270600000000, -0.0000798900000000 ] - [ -0.0034714900000000, 0.0029367100000000, 0.0053551000000000 ] - [ -0.0074780600000000, 0.0048866500000000, 0.0154561300000000 ] - [ 0.0012452800000000, 0.0002762400000000, 0.0004956000000000 ]- atom: 1 displacement: [ 0.0010555777576904, 0.0000000000000000, -0.0099441317166191 ] forces: - [ -0.1274236700000000, 0.0748302200000000, 0.2051266900000000 ] - [ 0.0007198900000000, -0.0000163100000000, 0.0010890200000000 ] - [ 0.0005151300000000, 0.0002155400000000, 0.0010627300000000 ] - [ 0.0009804700000000, -0.0002569300000000, -0.0033609700000000 ] - [ 0.0003675400000000, -0.0000370900000000, -0.0007338800000000 ] - [ 0.0006477900000000, -0.0001932500000000, -0.0007012300000000 ] - [ -0.0006025600000000, -0.0007692100000000, 0.0007725300000000 ] - [ -0.0008137500000000, -0.0011518800000000, 0.0013911800000000 ] - [ 0.0001483600000000, -0.0001043300000000, 0.0001426900000000 ] - [ -0.0000735500000000, -0.0000989700000000, -0.0007574500000000 ] - [ 0.0002743900000000, 0.0002599300000000, -0.0011592800000000 ] - [ 0.0004037300000000, -0.0000647800000000, -0.0005601900000000 ] - [ 0.0034227600000000, 0.0015040800000000, -0.0045828400000000 ] - [ -0.0010335100000000, 0.0015018800000000, -0.0010228600000000 ] - [ 0.0002284800000000, 0.0000793600000000, -0.0002711600000000 ] - [ -0.0046181500000000, -0.0007999400000000, 0.0006222300000000 ] - [ 0.0101790400000000, -0.0075778600000000, -0.0061755800000000 ] - [ 0.0003985400000000, 0.0001229100000000, -0.0001195400000000 ] - [ -0.0000872200000000, -0.0020795000000000, -0.0001404300000000 ] - [ -0.0002942000000000, -0.0001612500000000, 0.0002862900000000 ] - [ 0.0008875000000000, -0.0000615000000000, -0.0004128500000000 ] - [ -0.0003880300000000, 0.0005457100000000, -0.0001647500000000 ] - [ 0.0015015000000000, 0.0008317100000000, -0.0003445000000000 ] - [ -0.0000226600000000, -0.0000507400000000, 0.0003178400000000 ] - [ -0.0013660200000000, 0.0055848000000000, 0.0044728500000000 ] - [ 0.0011282400000000, -0.0000889300000000, 0.0011783300000000 ] - [ 0.0008070000000000, -0.0002174900000000, 0.0016087700000000 ] - [ -0.0003917800000000, -0.0010275400000000, -0.0031228600000000 ] - [ -0.0003131900000000, -0.0000241900000000, -0.0002677200000000 ] - [ 0.0002807900000000, -0.0003510600000000, -0.0005117700000000 ] - [ 0.0026566600000000, 0.0030907100000000, 0.0009005500000000 ] - [ -0.0009420000000000, 0.0022690600000000, 0.0015226600000000 ] - [ 0.0003896600000000, 0.0000325400000000, 0.0003052300000000 ] - [ -0.0012177100000000, -0.0006980400000000, -0.0014733800000000 ] - [ -0.0004601300000000, -0.0009943500000000, -0.0029407300000000 ] - [ 0.0003206000000000, 0.0001264100000000, -0.0005062200000000 ] - [ 0.0000289300000000, 0.0003134400000000, -0.0009880700000000 ] - [ -0.0005173600000000, 0.0003047500000000, -0.0012563300000000 ] - [ 0.0001301200000000, 0.0000111400000000, -0.0003755800000000 ] - [ -0.0004591000000000, -0.0000989400000000, 0.0004507300000000 ] - [ 0.0008848300000000, -0.0016161200000000, -0.0004192200000000 ] - [ 0.0005528100000000, -0.0001995100000000, 0.0001903700000000 ] - [ -0.0042754400000000, -0.0206025100000000, -0.0229421700000000 ] - [ 0.0002031300000000, -0.0000263500000000, 0.0009102500000000 ] - [ 0.0013474000000000, 0.0000438100000000, 0.0003670400000000 ] - [ -0.0010947400000000, 0.0017513700000000, -0.0060995600000000 ] - [ 0.0005799700000000, 0.0002064600000000, -0.0001677700000000 ] - [ -0.0001236400000000, -0.0000603800000000, 0.0003775600000000 ] - [ 0.0221893000000000, 0.0111526400000000, -0.0216667000000000 ] - [ -0.0014978800000000, -0.0005259900000000, 0.0009746500000000 ] - [ 0.0005739200000000, 0.0002423800000000, 0.0000415500000000 ] - [ -0.0011539300000000, -0.0004198000000000, -0.0032660400000000 ] - [ 0.0016620500000000, 0.0009083900000000, -0.0022474700000000 ] - [ 0.0002167600000000, 0.0001811200000000, -0.0002757500000000 ] - [ -0.0010665400000000, 0.0006909800000000, 0.0009194400000000 ] - [ 0.0001149700000000, 0.0007788100000000, 0.0010842400000000 ] - [ 0.0002929100000000, -0.0001499300000000, 0.0001769400000000 ] - [ 0.0003258200000000, -0.0007916300000000, -0.0010215300000000 ] - [ 0.0000123500000000, -0.0004582200000000, -0.0006378700000000 ] - [ 0.0003719700000000, -0.0002279800000000, -0.0003572900000000 ] - [ 0.0011138700000000, -0.0010521300000000, -0.0010821000000000 ] - [ -0.0019414000000000, -0.0011726600000000, -0.0003662200000000 ] - [ 0.0005297100000000, 0.0001753400000000, 0.0000702300000000 ] - [ -0.0016147700000000, 0.0009636200000000, 0.0000483100000000 ] - [ 0.0049678000000000, 0.0073650800000000, -0.0026497400000000 ] - [ 0.0005316200000000, 0.0001795300000000, 0.0002526200000000 ] - [ -0.0013536500000000, 0.0032280300000000, -0.0021512300000000 ] - [ -0.0007120400000000, 0.0004811100000000, -0.0001926900000000 ] - [ 0.0005507000000000, 0.0000445500000000, -0.0000883800000000 ] - [ -0.0011001600000000, -0.0024536400000000, -0.0013366600000000 ] - [ 0.0022562300000000, -0.0016830400000000, -0.0004467900000000 ] - [ 0.0000591600000000, 0.0000206300000000, 0.0002146600000000 ] - [ -0.0017809800000000, -0.0011100800000000, 0.0020809700000000 ] - [ 0.0001011200000000, -0.0001602800000000, 0.0009587800000000 ] - [ 0.0004614200000000, -0.0000307000000000, 0.0005268900000000 ] - [ -0.0004819800000000, -0.0001508900000000, -0.0015239900000000 ] - [ 0.0000286000000000, -0.0000992000000000, -0.0007216800000000 ] - [ 0.0002121900000000, 0.0001930400000000, -0.0004083200000000 ] - [ 0.0085912600000000, -0.0073359300000000, 0.0047076800000000 ] - [ 0.0003656700000000, 0.0008553500000000, 0.0055648200000000 ] - [ 0.0008456800000000, -0.0002424900000000, 0.0005510200000000 ] - [ -0.0011643400000000, 0.0003939800000000, -0.0021468500000000 ] - [ -0.0005838000000000, -0.0005406800000000, -0.0026714200000000 ] - [ 0.0003315400000000, -0.0002148000000000, -0.0001925300000000 ] - [ 0.0756016200000000, -0.0530078000000000, -0.1392411600000000 ] - [ 0.0001755100000000, 0.0012416600000000, -0.0025063600000000 ] - [ -0.0016887400000000, -0.0001965600000000, -0.0008479800000000 ] - [ 0.0011488600000000, -0.0000161200000000, 0.0071167200000000 ] - [ -0.0007720000000000, -0.0013218500000000, 0.0021612300000000 ] - [ -0.0002969700000000, 0.0000517400000000, 0.0008076400000000 ] - [ 0.0012028700000000, 0.0002546900000000, -0.0017107400000000 ] - [ -0.0000745100000000, 0.0004561500000000, -0.0028568400000000 ] - [ -0.0007781200000000, 0.0000621900000000, -0.0006704000000000 ] - [ 0.0000849600000000, 0.0004074800000000, 0.0016329400000000 ] - [ -0.0000813700000000, -0.0000263800000000, 0.0016427300000000 ] - [ -0.0005486000000000, 0.0000574700000000, 0.0003926800000000 ] - [ -0.0065130500000000, -0.0140974000000000, 0.0068502700000000 ] - [ 0.0024929500000000, -0.0012302700000000, 0.0001875000000000 ] - [ -0.0009491300000000, -0.0001747800000000, -0.0001970800000000 ] - [ 0.0043681700000000, 0.0027722000000000, 0.0023878300000000 ] - [ -0.0034379600000000, 0.0030628700000000, 0.0057335600000000 ] - [ -0.0005004500000000, -0.0000795800000000, 0.0000092500000000 ] - [ -0.0004925300000000, 0.0025271200000000, 0.0029559600000000 ] - [ 0.0011948200000000, 0.0008886400000000, 0.0008265700000000 ] - [ -0.0007712100000000, -0.0000703000000000, 0.0006551700000000 ] - [ 0.0023407800000000, -0.0020021400000000, -0.0000208400000000 ] - [ -0.0032086500000000, -0.0019077100000000, -0.0019547000000000 ] - [ -0.0005860200000000, 0.0003767000000000, -0.0006942100000000 ] - [ -0.0027325200000000, 0.0028599800000000, 0.0002414700000000 ] - [ 0.0046700700000000, 0.0058266900000000, -0.0063959300000000 ] - [ -0.0007329800000000, -0.0002773500000000, -0.0007288600000000 ] - [ 0.0007584200000000, -0.0005157500000000, 0.0013536200000000 ] - [ 0.0000671700000000, -0.0019849500000000, 0.0046810000000000 ] - [ -0.0007989100000000, -0.0000792500000000, 0.0008355900000000 ] - [ 0.0050423500000000, -0.0018133400000000, -0.0121793400000000 ] - [ -0.0014713800000000, 0.0001592300000000, -0.0016366300000000 ] - [ -0.0000966400000000, -0.0003100400000000, -0.0032380700000000 ] - [ 0.0008557900000000, -0.0008393200000000, 0.0041613800000000 ] - [ 0.0000179000000000, -0.0002643900000000, 0.0008373600000000 ] - [ -0.0008043700000000, -0.0011005200000000, 0.0018754300000000 ] - [ 0.0009694700000000, -0.0004686400000000, -0.0012085500000000 ] - [ 0.0000921100000000, 0.0002252600000000, -0.0006213500000000 ] - [ -0.0008484800000000, -0.0005431000000000, -0.0000868700000000 ] - [ 0.0002039100000000, 0.0015397600000000, 0.0016439700000000 ] - [ -0.0009048600000000, 0.0003705700000000, 0.0005037100000000 ] - [ 0.0004835500000000, 0.0006862900000000, 0.0000590200000000 ] - [ -0.0020754100000000, 0.0018190300000000, 0.0035752200000000 ] - [ 0.0042387200000000, -0.0003744700000000, 0.0101009800000000 ] - [ -0.0003538800000000, 0.0001378300000000, 0.0003318100000000 ] - [ 0.0032713200000000, -0.0024635800000000, -0.0051451900000000 ] - [ 0.0079435200000000, -0.0040390500000000, -0.0156063600000000 ] - [ -0.0014281200000000, 0.0001896800000000, -0.0002513500000000 ]- atom: 25 displacement: [ 0.0099999906720485, 0.0000000000000000, 0.0000136586581441 ] forces: - [ -0.0052509500000000, 0.0006477900000000, 0.0009154900000000 ] - [ 0.0024810700000000, -0.0015760800000000, -0.0004336400000000 ] - [ 0.0019115600000000, 0.0004102300000000, -0.0008156400000000 ] - [ -0.0012306700000000, -0.0002067100000000, 0.0003819100000000 ] - [ 0.0005982300000000, -0.0003590800000000, -0.0001039000000000 ] - [ 0.0005747800000000, 0.0002874900000000, 0.0004921900000000 ] - [ 0.0014743500000000, -0.0012393900000000, -0.0026358300000000 ] - [ -0.0005174800000000, 0.0042406000000000, 0.0007709600000000 ] - [ 0.0010812500000000, 0.0002269500000000, -0.0003925600000000 ] - [ -0.0005584800000000, -0.0015005600000000, 0.0010521200000000 ] - [ -0.0011283800000000, 0.0002261600000000, 0.0002346100000000 ] - [ 0.0009698400000000, 0.0000486500000000, -0.0003333000000000 ] - [ -0.0003279000000000, 0.0003043200000000, -0.0001786200000000 ] - [ -0.0007001200000000, -0.0003130700000000, 0.0003339800000000 ] - [ 0.0007201200000000, -0.0001092200000000, -0.0001687000000000 ] - [ -0.0006757700000000, 0.0012320300000000, 0.0002758600000000 ] - [ 0.0003869000000000, -0.0081663500000000, -0.0009896700000000 ] - [ 0.0011660600000000, -0.0002173900000000, -0.0005476600000000 ] - [ -0.0036220000000000, 0.0011480500000000, 0.0008379200000000 ] - [ 0.0011360900000000, 0.0007422400000000, 0.0003618200000000 ] - [ 0.0011414800000000, -0.0001015200000000, -0.0003437500000000 ] - [ -0.0077858300000000, -0.0013786900000000, 0.0037055800000000 ] - [ 0.0020401200000000, 0.0011723300000000, -0.0010243100000000 ] - [ 0.0020884900000000, -0.0005652000000000, 0.0001303200000000 ] - [ -0.1771292500000000, 0.0929996900000000, -0.1103049900000000 ] - [ 0.0024696500000000, -0.0001972100000000, 0.0008679200000000 ] - [ 0.0024662000000000, -0.0005535000000000, 0.0000513100000000 ] - [ -0.0014280700000000, 0.0003111900000000, -0.0001147100000000 ] - [ 0.0012593900000000, -0.0000384700000000, 0.0011753900000000 ] - [ 0.0012597500000000, 0.0003261400000000, 0.0022898100000000 ] - [ -0.0001416800000000, -0.0002683500000000, -0.0007267100000000 ] - [ -0.0009975400000000, -0.0002238300000000, -0.0003864600000000 ] - [ 0.0009445800000000, 0.0001468400000000, 0.0002166200000000 ] - [ -0.0001296800000000, -0.0002702600000000, 0.0002390100000000 ] - [ -0.0010921400000000, -0.0010594900000000, -0.0012959300000000 ] - [ 0.0009139500000000, 0.0002440900000000, -0.0000391900000000 ] - [ -0.0001156400000000, -0.0002284300000000, -0.0000293100000000 ] - [ -0.0006119000000000, 0.0002170100000000, -0.0003320800000000 ] - [ 0.0007865200000000, -0.0001245000000000, 0.0002283700000000 ] - [ 0.0026604400000000, -0.0032150600000000, -0.0000903800000000 ] - [ -0.0018144700000000, 0.0004192800000000, -0.0013949000000000 ] - [ 0.0011632500000000, -0.0003026300000000, 0.0000125000000000 ] - [ -0.0043808000000000, -0.0018409500000000, -0.0001875900000000 ] - [ 0.0025653800000000, 0.0000650200000000, 0.0019709200000000 ] - [ 0.0012010800000000, 0.0005059900000000, -0.0001270700000000 ] - [ -0.0043765000000000, 0.0006109900000000, -0.0029161500000000 ] - [ 0.0012005100000000, -0.0000813900000000, 0.0000014700000000 ] - [ 0.0025575500000000, 0.0013594100000000, 0.0021649900000000 ] - [ -0.0012398700000000, 0.0006725400000000, -0.0006259700000000 ] - [ -0.0002889600000000, -0.0024012300000000, 0.0015891000000000 ] - [ 0.0010400000000000, 0.0004116800000000, -0.0003649800000000 ] - [ -0.0011566500000000, -0.0000151700000000, 0.0004871700000000 ] - [ 0.0004074700000000, -0.0002625000000000, -0.0007470500000000 ] - [ 0.0010674200000000, 0.0006006400000000, -0.0001142900000000 ] - [ 0.0130107100000000, -0.0233141300000000, -0.0007887400000000 ] - [ 0.0016324900000000, 0.0024486800000000, -0.0002145200000000 ] - [ 0.0014905300000000, -0.0007430000000000, -0.0004879000000000 ] - [ -0.0010286500000000, 0.0003063600000000, 0.0006988100000000 ] - [ -0.0002370700000000, 0.0009247200000000, 0.0007171600000000 ] - [ 0.0008759500000000, -0.0003258400000000, -0.0001097300000000 ] - [ -0.0013295200000000, -0.0003108000000000, -0.0009077200000000 ] - [ 0.0030761500000000, -0.0013200700000000, 0.0049443500000000 ] - [ 0.0016301100000000, 0.0004563700000000, 0.0006507000000000 ] - [ 0.0195585000000000, 0.0012535200000000, 0.0197969000000000 ] - [ 0.0070315300000000, 0.0016716200000000, -0.0065415100000000 ] - [ 0.0021527900000000, 0.0007161300000000, 0.0004393400000000 ] - [ -0.0010198500000000, 0.0004567000000000, -0.0005076400000000 ] - [ 0.0001732400000000, -0.0002237200000000, 0.0004417000000000 ] - [ 0.0008596900000000, -0.0002949700000000, 0.0001224200000000 ] - [ -0.0013691300000000, -0.0003738700000000, -0.0003086100000000 ] - [ 0.0008236100000000, -0.0005687100000000, -0.0004088700000000 ] - [ 0.0012293400000000, -0.0004013700000000, 0.0002883800000000 ] - [ -0.0024526100000000, -0.0030241700000000, -0.0021836500000000 ] - [ 0.0006343300000000, 0.0007613600000000, 0.0002878400000000 ] - [ 0.0011832100000000, 0.0001603500000000, 0.0000187900000000 ] - [ -0.0010294900000000, -0.0006829200000000, 0.0001326500000000 ] - [ -0.0000034000000000, 0.0000137600000000, -0.0000212500000000 ] - [ 0.0009246900000000, -0.0000434500000000, 0.0005257200000000 ] - [ 0.0046263300000000, 0.0058149600000000, -0.0047211700000000 ] - [ 0.0103985000000000, -0.0079173300000000, 0.0061149600000000 ] - [ 0.0018802500000000, -0.0005312700000000, 0.0002873600000000 ] - [ -0.0016704400000000, 0.0013548200000000, 0.0012461500000000 ] - [ -0.0002972600000000, -0.0001796900000000, -0.0003677500000000 ] - [ 0.0016712200000000, -0.0003901300000000, 0.0007731700000000 ] - [ 0.0078244900000000, -0.0046582600000000, 0.0041913500000000 ] - [ -0.0052892800000000, 0.0043051600000000, -0.0027047600000000 ] - [ -0.0026449200000000, 0.0000915000000000, 0.0005374500000000 ] - [ 0.0041079200000000, -0.0004742000000000, 0.0000208300000000 ] - [ -0.0008752400000000, 0.0003389600000000, 0.0009551200000000 ] - [ -0.0024714000000000, -0.0009214700000000, -0.0013765200000000 ] - [ -0.0042142700000000, 0.0099509100000000, 0.0082855300000000 ] - [ 0.0003323500000000, -0.0042364100000000, 0.0003481500000000 ] - [ -0.0023780700000000, 0.0002677400000000, 0.0000619400000000 ] - [ 0.0014007800000000, 0.0006752500000000, -0.0013069900000000 ] - [ 0.0007060000000000, -0.0005490900000000, -0.0004749900000000 ] - [ -0.0016949000000000, 0.0000729300000000, -0.0002932500000000 ] - [ 0.0007361100000000, -0.0001595100000000, 0.0006051100000000 ] - [ 0.0010983000000000, 0.0013656800000000, -0.0010569600000000 ] - [ -0.0017259900000000, -0.0001262400000000, -0.0002656500000000 ] - [ 0.0012215500000000, -0.0002233200000000, -0.0008719100000000 ] - [ -0.0010764500000000, 0.0017692400000000, 0.0030120800000000 ] - [ -0.0020375800000000, 0.0000311000000000, -0.0000110800000000 ] - [ 0.0029124400000000, 0.0002201400000000, -0.0003224600000000 ] - [ -0.0021224200000000, -0.0019801600000000, -0.0016347100000000 ] - [ -0.0021799000000000, 0.0001573900000000, -0.0003858100000000 ] - [ 0.1065524200000000, -0.0554059100000000, 0.0749337900000000 ] - [ -0.0061631200000000, -0.0025812900000000, 0.0001989300000000 ] - [ -0.0038778900000000, 0.0002516300000000, -0.0001887200000000 ] - [ -0.0030416900000000, 0.0004980900000000, 0.0040342800000000 ] - [ 0.0147417900000000, 0.0012176500000000, 0.0112205900000000 ] - [ -0.0030286600000000, -0.0007330000000000, -0.0006003200000000 ] - [ -0.0031779100000000, 0.0008495000000000, -0.0073303200000000 ] - [ 0.0041882800000000, -0.0027927400000000, 0.0029576700000000 ] - [ -0.0025191300000000, -0.0001830100000000, -0.0000408100000000 ] - [ 0.0040121900000000, 0.0016960700000000, -0.0007365500000000 ] - [ -0.0016984800000000, 0.0005901900000000, -0.0001326000000000 ] - [ -0.0012850000000000, 0.0000685300000000, 0.0003056500000000 ] - [ 0.0016595400000000, 0.0001437400000000, 0.0000368900000000 ] - [ -0.0008141500000000, 0.0000279600000000, -0.0003547300000000 ] - [ -0.0004639400000000, -0.0002682400000000, -0.0005514200000000 ] - [ 0.0033057800000000, -0.0009335600000000, 0.0005029500000000 ] - [ -0.0013120100000000, -0.0003005700000000, -0.0007516500000000 ] - [ -0.0012202300000000, 0.0010694100000000, 0.0004972600000000 ] - [ 0.0036040300000000, 0.0026542200000000, -0.0004853600000000 ] - [ -0.0012835100000000, -0.0003837400000000, 0.0004555800000000 ] - [ -0.0017799000000000, 0.0017067900000000, -0.0017334700000000 ] - [ 0.0000727400000000, -0.0004352800000000, -0.0000567800000000 ] - [ 0.0020765400000000, 0.0015168900000000, -0.0010346300000000 ] - [ -0.0021035500000000, 0.0004566100000000, -0.0009792100000000 ] - [ -0.0058963500000000, -0.0064822200000000, 0.0011271100000000 ] - [ 0.0216001700000000, -0.0070312800000000, -0.0019955800000000 ] - [ -0.0032359900000000, 0.0004112500000000, 0.0004496400000000 ]- atom: 25 displacement: [ -0.0099999906720485, 0.0000000000000000, -0.0000136586581441 ] forces: - [ 0.0053818300000000, -0.0007878200000000, -0.0007031100000000 ] - [ -0.0023432100000000, 0.0013773900000000, 0.0006501300000000 ] - [ -0.0017822000000000, -0.0006041400000000, 0.0010375500000000 ] - [ 0.0013642800000000, 0.0000184600000000, -0.0001591400000000 ] - [ -0.0004702500000000, 0.0001679000000000, 0.0003237500000000 ] - [ -0.0004425600000000, -0.0004806500000000, -0.0002742500000000 ] - [ -0.0016059500000000, 0.0010502000000000, 0.0024199000000000 ] - [ 0.0003768300000000, -0.0044313700000000, -0.0009936900000000 ] - [ -0.0012132200000000, -0.0004165500000000, 0.0001737300000000 ] - [ 0.0004388200000000, 0.0013133100000000, -0.0012723600000000 ] - [ 0.0009845200000000, -0.0004220700000000, -0.0004475200000000 ] - [ -0.0011016500000000, -0.0002387200000000, 0.0001127100000000 ] - [ 0.0001992700000000, -0.0001136300000000, -0.0000419200000000 ] - [ 0.0005645200000000, 0.0005058500000000, -0.0005520200000000 ] - [ -0.0008517300000000, 0.0002992900000000, -0.0000504300000000 ] - [ 0.0005500200000000, -0.0010451300000000, -0.0004969000000000 ] - [ -0.0005081600000000, 0.0083187300000000, 0.0007718600000000 ] - [ -0.0012968400000000, 0.0004066900000000, 0.0003268000000000 ] - [ 0.0037485700000000, -0.0009585900000000, -0.0006242700000000 ] - [ -0.0010088800000000, -0.0005501500000000, -0.0001391000000000 ] - [ -0.0010099500000000, 0.0002941300000000, 0.0005637000000000 ] - [ 0.0079592100000000, 0.0014810100000000, -0.0033452200000000 ] - [ -0.0019058800000000, -0.0009748900000000, 0.0012407700000000 ] - [ -0.0019593700000000, 0.0007603600000000, 0.0000893200000000 ] - [ 0.1795741600000000, -0.0955866100000000, 0.1148900100000000 ] - [ -0.0024406500000000, 0.0001622800000000, -0.0003920400000000 ] - [ -0.0024462600000000, 0.0005183000000000, 0.0004262100000000 ] - [ 0.0014527800000000, -0.0003467700000000, 0.0005921600000000 ] - [ -0.0012405700000000, 0.0000028900000000, -0.0007022300000000 ] - [ -0.0012371400000000, -0.0003654000000000, -0.0018215900000000 ] - [ 0.0001205200000000, 0.0002330100000000, 0.0002530300000000 ] - [ 0.0009701000000000, 0.0001860800000000, -0.0000902700000000 ] - [ -0.0009687100000000, -0.0001844000000000, -0.0006913300000000 ] - [ 0.0001088900000000, 0.0002342700000000, -0.0007144300000000 ] - [ 0.0010613200000000, 0.0010144400000000, 0.0008199000000000 ] - [ -0.0009385400000000, -0.0002810900000000, -0.0004373100000000 ] - [ 0.0000953000000000, 0.0002638000000000, -0.0004434800000000 ] - [ 0.0005865300000000, -0.0001814300000000, -0.0001407600000000 ] - [ -0.0008113100000000, 0.0001614500000000, -0.0007035100000000 ] - [ -0.0026915100000000, 0.0032580600000000, -0.0003854000000000 ] - [ 0.0017819900000000, -0.0003858400000000, 0.0009135800000000 ] - [ -0.0011877400000000, 0.0003399500000000, -0.0004878800000000 ] - [ 0.0043987200000000, 0.0018950600000000, 0.0006265700000000 ] - [ -0.0025323800000000, -0.0000279400000000, -0.0014858300000000 ] - [ -0.0011770600000000, -0.0004696200000000, 0.0006046200000000 ] - [ 0.0043956300000000, -0.0005550300000000, 0.0034070900000000 ] - [ -0.0011773100000000, 0.0001158400000000, 0.0004697200000000 ] - [ -0.0025395500000000, -0.0013266100000000, -0.0016936400000000 ] - [ 0.0012477800000000, -0.0006725800000000, 0.0006249200000000 ] - [ 0.0002840600000000, 0.0023859600000000, -0.0015786600000000 ] - [ -0.0010404200000000, -0.0004131100000000, 0.0003662400000000 ] - [ 0.0011614500000000, 0.0000162200000000, -0.0004880800000000 ] - [ -0.0004098200000000, 0.0002609200000000, 0.0007446900000000 ] - [ -0.0010683600000000, -0.0006024800000000, 0.0001139500000000 ] - [ -0.0130832000000000, 0.0235653000000000, 0.0007441600000000 ] - [ -0.0016292700000000, -0.0024321000000000, 0.0002136300000000 ] - [ -0.0014918000000000, 0.0007450200000000, 0.0004890100000000 ] - [ 0.0010321900000000, -0.0003069800000000, -0.0006960300000000 ] - [ 0.0002327900000000, -0.0009240500000000, -0.0007149700000000 ] - [ -0.0008764400000000, 0.0003269100000000, 0.0001099000000000 ] - [ 0.0014032800000000, 0.0004792800000000, 0.0009622400000000 ] - [ -0.0030139900000000, 0.0014858500000000, -0.0049117600000000 ] - [ -0.0015628700000000, -0.0002891800000000, -0.0005981500000000 ] - [ -0.0197204000000000, -0.0011130300000000, -0.0200449900000000 ] - [ -0.0068852300000000, -0.0015033000000000, 0.0065128500000000 ] - [ -0.0020865000000000, -0.0005492200000000, -0.0003886900000000 ] - [ 0.0009540800000000, -0.0002906000000000, 0.0004574800000000 ] - [ -0.0002432100000000, 0.0003887000000000, -0.0004923500000000 ] - [ -0.0009265400000000, 0.0004610600000000, -0.0001735900000000 ] - [ 0.0013074400000000, 0.0005370000000000, 0.0002552900000000 ] - [ -0.0008924100000000, 0.0007337600000000, 0.0003545400000000 ] - [ -0.0012964100000000, 0.0005673900000000, -0.0003406000000000 ] - [ 0.0023917000000000, 0.0028646300000000, 0.0021385200000000 ] - [ -0.0007067300000000, -0.0009290100000000, -0.0003389300000000 ] - [ -0.0012501200000000, -0.0003264700000000, -0.0000696400000000 ] - [ 0.0009664900000000, 0.0005125400000000, -0.0001787200000000 ] - [ -0.0000695900000000, -0.0001830600000000, -0.0000312900000000 ] - [ -0.0009913700000000, -0.0001225600000000, -0.0005778100000000 ] - [ -0.0046049200000000, -0.0060366000000000, 0.0048236200000000 ] - [ -0.0101990700000000, 0.0076520600000000, -0.0059703200000000 ] - [ -0.0018122800000000, 0.0003643200000000, -0.0002345800000000 ] - [ 0.0017467100000000, -0.0015253600000000, -0.0011979700000000 ] - [ 0.0003556400000000, 0.0000174700000000, 0.0004139100000000 ] - [ -0.0016048600000000, 0.0002234500000000, -0.0007222800000000 ] - [ -0.0077773600000000, 0.0046409300000000, -0.0039880900000000 ] - [ 0.0053721600000000, -0.0042745600000000, 0.0028741800000000 ] - [ 0.0027426600000000, -0.0000763700000000, -0.0003611200000000 ] - [ -0.0040308800000000, 0.0004853500000000, 0.0001514000000000 ] - [ 0.0009808100000000, -0.0003252800000000, -0.0007688900000000 ] - [ 0.0025717400000000, 0.0009391600000000, 0.0015596100000000 ] - [ 0.0041196500000000, -0.0099393100000000, -0.0084747000000000 ] - [ -0.0004126300000000, 0.0042434900000000, -0.0005285400000000 ] - [ 0.0022787300000000, -0.0002557700000000, -0.0002417400000000 ] - [ -0.0015117400000000, -0.0006585100000000, 0.0011244400000000 ] - [ -0.0007966100000000, 0.0005672900000000, 0.0002905900000000 ] - [ 0.0015955800000000, -0.0000604400000000, 0.0001154900000000 ] - [ -0.0008405100000000, 0.0001429800000000, -0.0007840800000000 ] - [ -0.0011873500000000, -0.0013740400000000, 0.0008734600000000 ] - [ 0.0016258900000000, 0.0001139100000000, 0.0000855300000000 ] - [ -0.0013284200000000, 0.0002110500000000, 0.0006938900000000 ] - [ 0.0009815600000000, -0.0017780000000000, -0.0031819200000000 ] - [ 0.0019382300000000, -0.0000429200000000, -0.0001669300000000 ] - [ -0.0028217800000000, -0.0002359500000000, 0.0004985900000000 ] - [ 0.0022327200000000, 0.0019706500000000, 0.0018121500000000 ] - [ 0.0022787000000000, -0.0001742700000000, 0.0005651800000000 ] - [ -0.1089679800000000, 0.0584608400000000, -0.0788589300000000 ] - [ 0.0062479000000000, 0.0025490100000000, -0.0000229800000000 ] - [ 0.0039800700000000, -0.0002679800000000, 0.0003673600000000 ] - [ 0.0028627000000000, -0.0009629600000000, -0.0037980100000000 ] - [ -0.0149061000000000, -0.0016381300000000, -0.0105645200000000 ] - [ 0.0028477200000000, 0.0002649200000000, 0.0008442200000000 ] - [ 0.0029960000000000, -0.0013232200000000, 0.0075985800000000 ] - [ -0.0043199200000000, 0.0023042500000000, -0.0027222900000000 ] - [ 0.0023421300000000, -0.0002810100000000, 0.0002926500000000 ] - [ -0.0038295500000000, -0.0021663100000000, 0.0004872200000000 ] - [ 0.0018770300000000, -0.0010486500000000, -0.0001145000000000 ] - [ 0.0014599900000000, -0.0005309700000000, -0.0005543600000000 ] - [ -0.0014806900000000, -0.0006061100000000, -0.0002872300000000 ] - [ 0.0009947400000000, -0.0004897600000000, 0.0001068400000000 ] - [ 0.0006380900000000, -0.0001934200000000, 0.0003037800000000 ] - [ -0.0031296600000000, 0.0014014700000000, -0.0007518300000000 ] - [ 0.0014930000000000, 0.0007638500000000, 0.0005030900000000 ] - [ 0.0013954800000000, -0.0006076000000000, -0.0007474200000000 ] - [ -0.0034196300000000, -0.0021431800000000, 0.0002386300000000 ] - [ 0.0014643900000000, 0.0008445500000000, -0.0006996400000000 ] - [ 0.0019543800000000, -0.0012465400000000, 0.0014897100000000 ] - [ -0.0002570400000000, 0.0009004500000000, 0.0003055200000000 ] - [ -0.0022473200000000, -0.0010570100000000, 0.0012885900000000 ] - [ 0.0019264100000000, 0.0000067600000000, 0.0012230900000000 ] - [ 0.0057254800000000, 0.0069679800000000, -0.0008924300000000 ] - [ -0.0215563400000000, 0.0069129200000000, 0.0020168700000000 ] - [ 0.0030544900000000, 0.0000540700000000, -0.0001994800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0039738500000000, 0.0136870700000000, -0.0050749600000000 ] - [ -0.0015326100000000, 0.0006936700000000, 0.0001397400000000 ] - [ 0.0001693300000000, 0.0003583700000000, 0.0001895900000000 ] - [ 0.0001904000000000, 0.0006949100000000, 0.0011401600000000 ] - [ -0.0002404300000000, -0.0000985600000000, 0.0004111300000000 ] - [ 0.0000578100000000, 0.0000304000000000, 0.0001164700000000 ] - [ -0.0024743500000000, 0.0003313900000000, 0.0027755000000000 ] - [ 0.0022428800000000, 0.0023192000000000, 0.0024432500000000 ] - [ -0.0002094800000000, -0.0002855700000000, -0.0000739600000000 ] - [ -0.0009576900000000, 0.0001157200000000, -0.0008861000000000 ] - [ 0.0013199400000000, -0.0000055900000000, -0.0009402300000000 ] - [ -0.0003215100000000, -0.0001741300000000, 0.0000073800000000 ] - [ 0.0003208700000000, 0.0005884000000000, -0.0003650300000000 ] - [ 0.0000288300000000, 0.0005940300000000, -0.0003870700000000 ] - [ -0.0002609100000000, 0.0002994300000000, -0.0001238500000000 ] - [ 0.0007289100000000, 0.0011433300000000, 0.0000926700000000 ] - [ -0.0013306300000000, 0.0112378300000000, 0.0014283100000000 ] - [ -0.0004967400000000, 0.0004112600000000, 0.0000615800000000 ] - [ -0.0001999100000000, -0.0005770600000000, 0.0018126000000000 ] - [ 0.0004937100000000, -0.0002544500000000, 0.0000782100000000 ] - [ -0.0002408800000000, -0.0003152700000000, 0.0002670600000000 ] - [ 0.0000621300000000, 0.0052921200000000, -0.0208503800000000 ] - [ -0.0002865000000000, -0.0007647100000000, 0.0000941100000000 ] - [ -0.0004797400000000, -0.0004374000000000, 0.0000060600000000 ] - [ 0.0948412600000000, -0.1392613500000000, 0.0654701000000000 ] - [ -0.0005219000000000, -0.0008110300000000, 0.0001036400000000 ] - [ -0.0001627900000000, -0.0008148000000000, 0.0002489700000000 ] - [ 0.0003389300000000, -0.0012580800000000, 0.0004244900000000 ] - [ 0.0003545000000000, -0.0002862600000000, 0.0004852200000000 ] - [ -0.0000054300000000, -0.0002849400000000, 0.0002220600000000 ] - [ 0.0002376800000000, 0.0008832800000000, 0.0000915300000000 ] - [ 0.0001957800000000, 0.0016838100000000, -0.0008220400000000 ] - [ -0.0001751200000000, 0.0002683000000000, -0.0004284500000000 ] - [ 0.0002390500000000, 0.0007950500000000, -0.0002601700000000 ] - [ 0.0010205900000000, 0.0020676000000000, 0.0008331100000000 ] - [ -0.0002720800000000, 0.0000965100000000, -0.0002282900000000 ] - [ -0.0002572200000000, 0.0004685100000000, -0.0004297300000000 ] - [ 0.0001871700000000, 0.0006343000000000, 0.0001087400000000 ] - [ -0.0001531600000000, 0.0001572200000000, -0.0002290100000000 ] - [ -0.0032528400000000, 0.0041085100000000, -0.0006418500000000 ] - [ 0.0003933700000000, 0.0034441400000000, 0.0001215900000000 ] - [ -0.0003304400000000, 0.0003178400000000, -0.0003727800000000 ] - [ -0.0005643600000000, -0.0011915000000000, -0.0044920700000000 ] - [ -0.0013249700000000, -0.0003167900000000, -0.0010237800000000 ] - [ 0.0001121400000000, -0.0002658900000000, 0.0001824700000000 ] - [ 0.0018554200000000, -0.0011934100000000, 0.0080235700000000 ] - [ -0.0004742400000000, -0.0002644700000000, 0.0004145600000000 ] - [ -0.0000271200000000, -0.0003131600000000, 0.0004451000000000 ] - [ 0.0018309900000000, 0.0015539900000000, -0.0019710300000000 ] - [ -0.0000215900000000, 0.0013240200000000, -0.0010724700000000 ] - [ -0.0001032100000000, 0.0001705400000000, -0.0000708900000000 ] - [ 0.0009761000000000, 0.0011747300000000, 0.0001263200000000 ] - [ -0.0008781600000000, 0.0000420200000000, 0.0011656400000000 ] - [ -0.0001223400000000, 0.0001080200000000, -0.0000104000000000 ] - [ -0.0226973700000000, 0.0209164800000000, -0.0000291700000000 ] - [ 0.0022475700000000, -0.0008190700000000, -0.0011227800000000 ] - [ -0.0003420400000000, -0.0000990100000000, 0.0000227600000000 ] - [ -0.0001047800000000, -0.0002614400000000, -0.0003327700000000 ] - [ 0.0003293100000000, -0.0001088600000000, -0.0000507600000000 ] - [ -0.0001370200000000, -0.0001032300000000, -0.0000142800000000 ] - [ -0.0000978800000000, -0.0009002200000000, -0.0000222300000000 ] - [ 0.0015873400000000, -0.0009345400000000, 0.0024662100000000 ] - [ -0.0002684600000000, -0.0002183100000000, -0.0000994100000000 ] - [ 0.0027597700000000, -0.0072284000000000, 0.0022110300000000 ] - [ -0.0028444100000000, -0.0056351500000000, 0.0023453000000000 ] - [ -0.0004592300000000, -0.0003374300000000, 0.0000384600000000 ] - [ -0.0001691600000000, 0.0011847600000000, 0.0001768200000000 ] - [ -0.0002222500000000, 0.0007227000000000, -0.0001272800000000 ] - [ -0.0003857700000000, 0.0004965300000000, -0.0000070800000000 ] - [ 0.0001984900000000, 0.0022884900000000, 0.0006207400000000 ] - [ -0.0011566400000000, 0.0015206500000000, 0.0002636800000000 ] - [ -0.0006416900000000, 0.0006369300000000, -0.0001718400000000 ] - [ 0.0014537300000000, 0.0039002200000000, 0.0012902000000000 ] - [ 0.0009730400000000, 0.0011040900000000, -0.0001713000000000 ] - [ -0.0005366500000000, 0.0000135500000000, -0.0000798200000000 ] - [ 0.0000247400000000, 0.0009543100000000, -0.0007476500000000 ] - [ 0.0003549500000000, 0.0003890100000000, 0.0000925500000000 ] - [ -0.0003969900000000, 0.0000645000000000, -0.0003531800000000 ] - [ 0.0056809000000000, -0.0018216200000000, -0.0015072000000000 ] - [ -0.0067993200000000, -0.0002765900000000, -0.0068009800000000 ] - [ -0.0002817000000000, -0.0001747900000000, -0.0000692100000000 ] - [ 0.0011707500000000, -0.0008414400000000, 0.0005141400000000 ] - [ 0.0000507800000000, -0.0010418900000000, 0.0002555300000000 ] - [ -0.0001422000000000, -0.0001539400000000, -0.0000779500000000 ] - [ -0.0069489400000000, -0.0010040800000000, 0.0087865200000000 ] - [ 0.0032259700000000, -0.0021453800000000, 0.0023859800000000 ] - [ 0.0001901000000000, -0.0001010900000000, 0.0000888300000000 ] - [ -0.0032394100000000, -0.0013282000000000, -0.0028226500000000 ] - [ 0.0008645300000000, 0.0006804200000000, -0.0009021000000000 ] - [ 0.0001776200000000, -0.0000229900000000, 0.0001346600000000 ] - [ 0.0055273300000000, -0.0114259300000000, -0.0089661500000000 ] - [ -0.0035093000000000, -0.0032399900000000, 0.0008265200000000 ] - [ 0.0006138400000000, 0.0000169400000000, 0.0000269700000000 ] - [ 0.0002465200000000, -0.0008929400000000, 0.0009074200000000 ] - [ -0.0008530800000000, -0.0006830100000000, 0.0001988600000000 ] - [ 0.0003636200000000, 0.0001104300000000, -0.0000507200000000 ] - [ -0.0009256800000000, -0.0022909200000000, 0.0004607900000000 ] - [ -0.0002300300000000, -0.0015879100000000, 0.0006408600000000 ] - [ 0.0003705400000000, -0.0003891100000000, 0.0000419200000000 ] - [ -0.0007299600000000, -0.0021756000000000, -0.0000246400000000 ] - [ 0.0022952800000000, -0.0033300300000000, -0.0043326000000000 ] - [ 0.0006004500000000, -0.0004723900000000, -0.0000821200000000 ] - [ 0.0004493400000000, 0.0021227200000000, -0.0004333600000000 ] - [ -0.0007837900000000, 0.0000752300000000, -0.0000504200000000 ] - [ 0.0004162000000000, 0.0004348300000000, 0.0000428600000000 ] - [ -0.0586057700000000, 0.0802388300000000, -0.0577387900000000 ] - [ 0.0004833400000000, 0.0038945000000000, 0.0018355100000000 ] - [ 0.0009231100000000, 0.0006322100000000, 0.0000403300000000 ] - [ 0.0006689700000000, 0.0033878500000000, -0.0006073900000000 ] - [ -0.0009125700000000, 0.0133568000000000, 0.0044788300000000 ] - [ 0.0003956400000000, 0.0007862500000000, 0.0004169500000000 ] - [ 0.0009973700000000, 0.0015820500000000, 0.0008743200000000 ] - [ -0.0036450700000000, 0.0066101600000000, 0.0004908300000000 ] - [ 0.0002931900000000, 0.0001957700000000, -0.0000849500000000 ] - [ -0.0014076100000000, -0.0090287700000000, 0.0005026800000000 ] - [ 0.0009439100000000, -0.0017932700000000, 0.0004037400000000 ] - [ 0.0004829800000000, -0.0022712300000000, -0.0003659400000000 ] - [ -0.0004206200000000, -0.0019478300000000, -0.0003382800000000 ] - [ 0.0003352100000000, -0.0007820000000000, -0.0001644100000000 ] - [ 0.0001345800000000, -0.0009401700000000, -0.0000456300000000 ] - [ 0.0000081900000000, -0.0024463100000000, -0.0023426900000000 ] - [ -0.0003779500000000, -0.0002404200000000, -0.0004359100000000 ] - [ 0.0011456000000000, -0.0005474600000000, -0.0007001900000000 ] - [ -0.0022974200000000, -0.0074395600000000, 0.0018665800000000 ] - [ 0.0001931100000000, -0.0001704700000000, -0.0003006000000000 ] - [ 0.0017455600000000, -0.0006410100000000, 0.0014180100000000 ] - [ -0.0004621900000000, 0.0005732200000000, 0.0001627000000000 ] - [ 0.0007700300000000, 0.0013687000000000, 0.0011763300000000 ] - [ 0.0003121300000000, 0.0004772900000000, 0.0006209500000000 ] - [ -0.0023954000000000, 0.0010320700000000, -0.0014343600000000 ] - [ -0.0121783500000000, 0.0200092500000000, 0.0062708100000000 ] - [ 0.0011077900000000, 0.0005951400000000, -0.0001658300000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0039077600000000, -0.0141019300000000, 0.0053813800000000 ] - [ 0.0016763900000000, -0.0008861800000000, 0.0000822400000000 ] - [ -0.0000295500000000, -0.0005424100000000, 0.0000240600000000 ] - [ -0.0000613900000000, -0.0008838200000000, -0.0009264500000000 ] - [ 0.0003761200000000, -0.0000897800000000, -0.0001965300000000 ] - [ 0.0000751100000000, -0.0002169400000000, 0.0001048700000000 ] - [ 0.0023374800000000, -0.0005279600000000, -0.0029853800000000 ] - [ -0.0023631700000000, -0.0025178400000000, -0.0026366300000000 ] - [ 0.0000798100000000, 0.0000935500000000, -0.0001446600000000 ] - [ 0.0008257600000000, -0.0003191700000000, 0.0006714800000000 ] - [ -0.0014554600000000, -0.0001880900000000, 0.0007232200000000 ] - [ 0.0001931900000000, -0.0000184500000000, -0.0002272100000000 ] - [ -0.0004561700000000, -0.0003959300000000, 0.0001492800000000 ] - [ -0.0001624900000000, -0.0004001300000000, 0.0001714900000000 ] - [ 0.0001317900000000, -0.0001082200000000, -0.0000947200000000 ] - [ -0.0008710200000000, -0.0009432100000000, -0.0003121300000000 ] - [ 0.0012037700000000, -0.0111523000000000, -0.0016525000000000 ] - [ 0.0003707100000000, -0.0002205400000000, -0.0002825300000000 ] - [ 0.0003375000000000, 0.0007533900000000, -0.0016027800000000 ] - [ -0.0003651700000000, 0.0004413100000000, 0.0001427300000000 ] - [ 0.0003744500000000, 0.0005019900000000, -0.0000474400000000 ] - [ 0.0000501300000000, -0.0051664800000000, 0.0209464600000000 ] - [ 0.0004232400000000, 0.0009563900000000, 0.0001222500000000 ] - [ 0.0006216800000000, 0.0006195500000000, 0.0002096600000000 ] - [ -0.0935583500000000, 0.1401588400000000, -0.0621441800000000 ] - [ 0.0005504700000000, 0.0007752600000000, 0.0003719300000000 ] - [ 0.0001977300000000, 0.0007714300000000, 0.0002210200000000 ] - [ -0.0003176400000000, 0.0012226000000000, 0.0000439100000000 ] - [ -0.0003353500000000, 0.0002482700000000, -0.0000141900000000 ] - [ 0.0000368000000000, 0.0002496100000000, 0.0002678200000000 ] - [ -0.0002640000000000, -0.0009221200000000, -0.0005665300000000 ] - [ -0.0002168100000000, -0.0017286500000000, 0.0003586800000000 ] - [ 0.0001545700000000, -0.0003067800000000, -0.0000437700000000 ] - [ -0.0002667200000000, -0.0008352600000000, -0.0002177200000000 ] - [ -0.0010515700000000, -0.0021187700000000, -0.0013225400000000 ] - [ 0.0002520600000000, -0.0001338100000000, -0.0002474300000000 ] - [ 0.0002334200000000, -0.0004336600000000, -0.0000425700000000 ] - [ -0.0002112600000000, -0.0005997300000000, -0.0005834300000000 ] - [ 0.0001318300000000, -0.0001214600000000, -0.0002447500000000 ] - [ 0.0032182800000000, -0.0040604400000000, 0.0001627300000000 ] - [ -0.0004116400000000, -0.0034213800000000, -0.0006008700000000 ] - [ 0.0003106500000000, -0.0002832500000000, -0.0001013000000000 ] - [ 0.0005895900000000, 0.0012615800000000, 0.0049786500000000 ] - [ 0.0013583900000000, 0.0003580100000000, 0.0015106400000000 ] - [ -0.0000845000000000, 0.0003053100000000, 0.0002924900000000 ] - [ -0.0018588900000000, 0.0012596400000000, -0.0076043400000000 ] - [ 0.0005026600000000, 0.0003067600000000, 0.0000594400000000 ] - [ 0.0000671100000000, 0.0003616000000000, 0.0000412500000000 ] - [ -0.0018448300000000, -0.0015464500000000, 0.0019827900000000 ] - [ 0.0000225800000000, -0.0013265600000000, 0.0010795300000000 ] - [ 0.0001069900000000, -0.0001682100000000, 0.0000693300000000 ] - [ -0.0009829800000000, -0.0011716400000000, -0.0001307000000000 ] - [ 0.0008897300000000, -0.0000394600000000, -0.0011807100000000 ] - [ 0.0001278700000000, -0.0001025200000000, 0.0000085300000000 ] - [ 0.0223967600000000, -0.0207562700000000, -0.0000229100000000 ] - [ -0.0022463800000000, 0.0008148400000000, 0.0011256800000000 ] - [ 0.0003473900000000, 0.0000936200000000, -0.0000256600000000 ] - [ 0.0001045500000000, 0.0002583200000000, 0.0003314700000000 ] - [ -0.0003288700000000, 0.0001030300000000, 0.0000478400000000 ] - [ 0.0001402800000000, 0.0000999400000000, 0.0000137900000000 ] - [ 0.0001653700000000, 0.0010662300000000, 0.0000709800000000 ] - [ -0.0015502100000000, 0.0011195800000000, -0.0024539900000000 ] - [ 0.0003408400000000, 0.0003850100000000, 0.0001541700000000 ] - [ -0.0025412800000000, 0.0073978200000000, -0.0020364500000000 ] - [ 0.0029036400000000, 0.0058553300000000, -0.0022950600000000 ] - [ 0.0005345600000000, 0.0005055600000000, 0.0000137600000000 ] - [ 0.0000992200000000, -0.0010201200000000, -0.0002282800000000 ] - [ 0.0001581400000000, -0.0005594600000000, 0.0000781700000000 ] - [ 0.0003200200000000, -0.0003313900000000, -0.0000441300000000 ] - [ -0.0002750700000000, -0.0021278200000000, -0.0006839900000000 ] - [ 0.0011036700000000, -0.0013673100000000, -0.0003192400000000 ] - [ 0.0005764200000000, -0.0004725600000000, 0.0001187800000000 ] - [ -0.0015286100000000, -0.0040750600000000, -0.0013375400000000 ] - [ -0.0010376500000000, -0.0012737500000000, 0.0001223300000000 ] - [ 0.0004704100000000, -0.0001804400000000, 0.0000282000000000 ] - [ -0.0000969800000000, -0.0011259100000000, 0.0006949600000000 ] - [ -0.0004222400000000, -0.0005580200000000, -0.0001462300000000 ] - [ 0.0003315800000000, -0.0002316200000000, 0.0003016800000000 ] - [ -0.0056205500000000, 0.0017013200000000, 0.0015533200000000 ] - [ 0.0069258900000000, 0.0001425700000000, 0.0069305200000000 ] - [ 0.0003550300000000, 0.0000090600000000, 0.0001225200000000 ] - [ -0.0011166200000000, 0.0006879300000000, -0.0004563300000000 ] - [ 0.0000155000000000, 0.0008816400000000, -0.0002112900000000 ] - [ 0.0002160400000000, -0.0000116000000000, 0.0001332700000000 ] - [ 0.0071104200000000, 0.0009453900000000, -0.0086628900000000 ] - [ -0.0031395200000000, 0.0021648200000000, -0.0022261900000000 ] - [ -0.0000996700000000, 0.0001150700000000, 0.0000909700000000 ] - [ 0.0033658900000000, 0.0013402900000000, 0.0030156700000000 ] - [ -0.0007740400000000, -0.0006791000000000, 0.0010926900000000 ] - [ -0.0000896400000000, 0.0000293100000000, 0.0000353300000000 ] - [ -0.0056237900000000, 0.0114418000000000, 0.0087848700000000 ] - [ 0.0033979900000000, 0.0032647100000000, -0.0010128400000000 ] - [ -0.0007185400000000, 0.0000031900000000, -0.0002046000000000 ] - [ -0.0003402300000000, 0.0009182500000000, -0.0010904200000000 ] - [ 0.0007535500000000, 0.0007055200000000, -0.0003747400000000 ] - [ -0.0004677300000000, -0.0000918600000000, -0.0001267500000000 ] - [ 0.0008327300000000, 0.0022771300000000, -0.0006429300000000 ] - [ 0.0001279800000000, 0.0015732900000000, -0.0008307000000000 ] - [ -0.0004750300000000, 0.0003710500000000, -0.0002213000000000 ] - [ 0.0006448300000000, 0.0021568600000000, -0.0001478900000000 ] - [ -0.0024183300000000, 0.0033419000000000, 0.0041941400000000 ] - [ -0.0007069000000000, 0.0004539800000000, -0.0000934700000000 ] - [ -0.0003491900000000, -0.0021412400000000, 0.0006197500000000 ] - [ 0.0008983200000000, -0.0000750500000000, 0.0002337000000000 ] - [ -0.0003247900000000, -0.0004466800000000, 0.0001295100000000 ] - [ 0.0566195700000000, -0.0797857800000000, 0.0557475200000000 ] - [ -0.0003849800000000, -0.0039164700000000, -0.0016620400000000 ] - [ -0.0008391400000000, -0.0006438200000000, 0.0001387500000000 ] - [ -0.0008597600000000, -0.0038386100000000, 0.0008657600000000 ] - [ 0.0007585900000000, -0.0139645900000000, -0.0043065500000000 ] - [ -0.0005793700000000, -0.0012543800000000, -0.0001723500000000 ] - [ -0.0011982400000000, -0.0020357300000000, -0.0006791700000000 ] - [ 0.0034843600000000, -0.0070965100000000, -0.0002499600000000 ] - [ -0.0004776500000000, -0.0006603200000000, 0.0003355900000000 ] - [ 0.0015973500000000, 0.0086125700000000, -0.0007576200000000 ] - [ -0.0007795500000000, 0.0013355900000000, -0.0006572700000000 ] - [ -0.0003023800000000, 0.0018016100000000, 0.0001176100000000 ] - [ 0.0006043900000000, 0.0014850700000000, 0.0000945400000000 ] - [ -0.0001617400000000, 0.0003186300000000, -0.0000832100000000 ] - [ 0.0000439800000000, 0.0004744600000000, -0.0002031700000000 ] - [ 0.0001747100000000, 0.0029244800000000, 0.0020847600000000 ] - [ 0.0005523500000000, 0.0007096100000000, 0.0001843400000000 ] - [ -0.0009672700000000, 0.0010151000000000, 0.0004492600000000 ] - [ 0.0024866700000000, 0.0079344100000000, -0.0021017000000000 ] - [ -0.0000212000000000, 0.0006401200000000, 0.0000561000000000 ] - [ -0.0015681400000000, 0.0011156200000000, -0.0016611400000000 ] - [ 0.0002856200000000, -0.0001175200000000, 0.0000828400000000 ] - [ -0.0009491300000000, -0.0009186800000000, -0.0009175500000000 ] - [ -0.0004946500000000, -0.0000178900000000, -0.0003772900000000 ] - [ 0.0021899200000000, -0.0006244000000000, 0.0017013300000000 ] - [ 0.0129893400000000, -0.0207004200000000, -0.0066115200000000 ] - [ -0.0012999500000000, -0.0001368300000000, 0.0004160600000000 ]- atom: 25 displacement: [ -0.0010555777576904, 0.0000000000000000, 0.0099441317166191 ] forces: - [ 0.0009822800000000, -0.0038564000000000, -0.0041845900000000 ] - [ 0.0013041100000000, -0.0010569200000000, -0.0010483500000000 ] - [ 0.0004135500000000, -0.0000395800000000, -0.0006760100000000 ] - [ -0.0011062500000000, 0.0007139500000000, 0.0033080600000000 ] - [ -0.0001765200000000, -0.0002037500000000, 0.0008638800000000 ] - [ 0.0002274100000000, 0.0000907000000000, 0.0005992900000000 ] - [ -0.0003223700000000, 0.0002576300000000, -0.0010134900000000 ] - [ 0.0025621700000000, 0.0077991700000000, -0.0017319500000000 ] - [ 0.0004484900000000, 0.0000851700000000, -0.0005594200000000 ] - [ 0.0008828300000000, -0.0012888400000000, 0.0011103100000000 ] - [ -0.0025371200000000, -0.0015491000000000, 0.0022892000000000 ] - [ 0.0000614100000000, -0.0000841900000000, 0.0002085000000000 ] - [ -0.0004990800000000, 0.0001464000000000, 0.0005986100000000 ] - [ -0.0003220800000000, -0.0007880300000000, 0.0008254700000000 ] - [ 0.0001534300000000, -0.0000797300000000, 0.0000647700000000 ] - [ 0.0002110500000000, 0.0003779500000000, -0.0008137000000000 ] - [ -0.0005720900000000, 0.0047476400000000, 0.0001262200000000 ] - [ 0.0002193300000000, 0.0000531300000000, -0.0004481600000000 ] - [ -0.0045814200000000, 0.0032876900000000, 0.0058497000000000 ] - [ 0.0018855300000000, 0.0010852900000000, 0.0001488100000000 ] - [ -0.0001202600000000, 0.0001564800000000, 0.0005538900000000 ] - [ 0.0021444600000000, -0.0207162300000000, 0.0230857000000000 ] - [ -0.0008609200000000, -0.0005987200000000, 0.0000214700000000 ] - [ 0.0013354100000000, -0.0003646200000000, -0.0004079800000000 ] - [ -0.0917698800000000, 0.0521329800000000, -0.1892922100000000 ] - [ -0.0004322900000000, 0.0000161700000000, -0.0012581700000000 ] - [ 0.0003866000000000, -0.0000948600000000, -0.0011697200000000 ] - [ -0.0001974000000000, 0.0001368500000000, 0.0045895300000000 ] - [ 0.0019333700000000, -0.0000391900000000, 0.0022027900000000 ] - [ 0.0008124400000000, 0.0001951200000000, 0.0020805400000000 ] - [ -0.0004860500000000, -0.0003206600000000, -0.0003266900000000 ] - [ -0.0000570300000000, 0.0005937200000000, -0.0006992200000000 ] - [ 0.0003413200000000, 0.0001567700000000, -0.0002864600000000 ] - [ 0.0004748900000000, 0.0000288600000000, -0.0000677200000000 ] - [ -0.0009506400000000, -0.0009786900000000, 0.0008178700000000 ] - [ 0.0000903900000000, -0.0000550500000000, -0.0000401800000000 ] - [ 0.0002021500000000, -0.0001479400000000, 0.0006789600000000 ] - [ -0.0000467800000000, 0.0003439100000000, 0.0015458700000000 ] - [ 0.0003693200000000, 0.0000410100000000, 0.0003030900000000 ] - [ -0.0001310900000000, -0.0000581700000000, -0.0009249200000000 ] - [ -0.0009701000000000, 0.0003371300000000, -0.0036335200000000 ] - [ 0.0001153500000000, -0.0000837000000000, -0.0006033300000000 ] - [ -0.0027010900000000, -0.0076121600000000, 0.0071067900000000 ] - [ 0.0016675200000000, -0.0001892300000000, 0.0006498800000000 ] - [ -0.0003454600000000, -0.0002092200000000, 0.0005923400000000 ] - [ 0.0000600300000000, 0.0046402700000000, 0.0073241900000000 ] - [ -0.0004770700000000, 0.0000831000000000, 0.0005841600000000 ] - [ 0.0014656300000000, 0.0011389000000000, 0.0006331300000000 ] - [ -0.0013904700000000, -0.0020682100000000, 0.0004744100000000 ] - [ 0.0002956000000000, -0.0012460200000000, 0.0004053000000000 ] - [ 0.0001920600000000, -0.0000145800000000, -0.0000850000000000 ] - [ 0.0008728900000000, 0.0014867100000000, 0.0000835000000000 ] - [ -0.0008105500000000, -0.0002567300000000, 0.0005499000000000 ] - [ 0.0003961200000000, 0.0002974100000000, -0.0000328800000000 ] - [ 0.0001742800000000, -0.0001557600000000, -0.0080087200000000 ] - [ 0.0007197600000000, -0.0009490600000000, -0.0025589500000000 ] - [ 0.0004249600000000, -0.0003067600000000, -0.0004895700000000 ] - [ -0.0013738100000000, 0.0011194700000000, 0.0027076100000000 ] - [ -0.0005852600000000, 0.0019698600000000, 0.0021485400000000 ] - [ 0.0002808000000000, 0.0000019000000000, 0.0003057300000000 ] - [ -0.0016431600000000, -0.0005010500000000, 0.0013691500000000 ] - [ 0.0070551000000000, -0.0035103800000000, 0.0120270000000000 ] - [ 0.0006841100000000, 0.0002040000000000, 0.0003953600000000 ] - [ 0.0176754500000000, 0.0010301400000000, 0.0063097100000000 ] - [ -0.0069788000000000, -0.0006516100000000, 0.0003466300000000 ] - [ 0.0005588600000000, 0.0002878500000000, -0.0000237900000000 ] - [ -0.0004979200000000, 0.0004285300000000, 0.0008690000000000 ] - [ 0.0003097400000000, -0.0000312900000000, 0.0005092600000000 ] - [ 0.0002327000000000, 0.0000334300000000, 0.0002462500000000 ] - [ 0.0004059800000000, -0.0006007200000000, -0.0011080800000000 ] - [ -0.0008781500000000, 0.0004643200000000, -0.0004236700000000 ] - [ 0.0002527600000000, -0.0001122200000000, -0.0002166900000000 ] - [ -0.0007623500000000, 0.0000463200000000, -0.0013033100000000 ] - [ 0.0009149600000000, 0.0008445500000000, -0.0010091800000000 ] - [ 0.0001294700000000, -0.0000056000000000, -0.0001987300000000 ] - [ 0.0002159400000000, -0.0008778900000000, 0.0015549800000000 ] - [ -0.0004792600000000, -0.0002112800000000, 0.0007464300000000 ] - [ 0.0003874300000000, -0.0001198500000000, 0.0003285200000000 ] - [ -0.0068071500000000, -0.0028683500000000, -0.0021340600000000 ] - [ 0.0068886900000000, -0.0076632400000000, -0.0037681700000000 ] - [ 0.0003583000000000, -0.0002115600000000, -0.0002855300000000 ] - [ 0.0008472700000000, 0.0007239900000000, 0.0025435800000000 ] - [ -0.0007924300000000, 0.0010098300000000, 0.0030460100000000 ] - [ 0.0007372300000000, -0.0001714500000000, 0.0006614800000000 ] - [ 0.0057135100000000, 0.0092157900000000, 0.0020039900000000 ] - [ -0.0033062200000000, 0.0027968900000000, -0.0000073800000000 ] - [ -0.0000928400000000, 0.0001918700000000, 0.0005694900000000 ] - [ -0.0025772000000000, -0.0036438800000000, -0.0051151300000000 ] - [ 0.0009196500000000, 0.0002561400000000, -0.0012849900000000 ] - [ -0.0011304000000000, -0.0004474700000000, -0.0008465000000000 ] - [ 0.0002395400000000, 0.0009152000000000, 0.0020565000000000 ] - [ -0.0024051700000000, -0.0025566700000000, 0.0059970800000000 ] - [ -0.0005491900000000, 0.0000993200000000, 0.0005359200000000 ] - [ -0.0000723800000000, 0.0000624200000000, -0.0030304700000000 ] - [ 0.0016145700000000, -0.0001375600000000, -0.0036184600000000 ] - [ -0.0006654400000000, 0.0000025800000000, -0.0006992100000000 ] - [ 0.0012174200000000, 0.0010093700000000, -0.0011984200000000 ] - [ -0.0000989100000000, 0.0008447600000000, -0.0008961800000000 ] - [ -0.0005463000000000, 0.0000683600000000, -0.0003090000000000 ] - [ -0.0010922800000000, -0.0006374500000000, 0.0007033100000000 ] - [ 0.0019162100000000, -0.0005126300000000, -0.0006111300000000 ] - [ -0.0004836700000000, -0.0000695800000000, 0.0001361300000000 ] - [ 0.0035056600000000, 0.0010514500000000, -0.0062555600000000 ] - [ -0.0048175800000000, -0.0044119500000000, -0.0034597000000000 ] - [ -0.0007824200000000, 0.0002556800000000, -0.0009633300000000 ] - [ 0.0633364900000000, -0.0487738800000000, 0.1058661800000000 ] - [ 0.0029918600000000, 0.0029210400000000, 0.0037373800000000 ] - [ -0.0011837900000000, -0.0001511400000000, 0.0010099600000000 ] - [ 0.0029319300000000, -0.0013925600000000, 0.0006075900000000 ] - [ 0.0109195800000000, 0.0088014600000000, 0.0307438800000000 ] - [ -0.0015468300000000, -0.0003162400000000, 0.0010663900000000 ] - [ -0.0043034600000000, 0.0001932300000000, -0.0050957900000000 ] - [ 0.0068105600000000, -0.0022227900000000, -0.0090483400000000 ] - [ -0.0004275200000000, -0.0003084400000000, -0.0011765700000000 ] - [ -0.0004283400000000, 0.0000736300000000, 0.0027934500000000 ] - [ -0.0000666800000000, -0.0000905600000000, 0.0010142300000000 ] - [ -0.0000427000000000, -0.0002565500000000, 0.0006625600000000 ] - [ 0.0008956900000000, -0.0001330300000000, -0.0025635700000000 ] - [ -0.0000881900000000, -0.0001433100000000, -0.0010531000000000 ] - [ -0.0002598300000000, -0.0001192000000000, -0.0009389000000000 ] - [ 0.0016914400000000, -0.0042686900000000, -0.0015850500000000 ] - [ -0.0012027000000000, -0.0007471100000000, -0.0003937600000000 ] - [ 0.0001823500000000, 0.0001262700000000, -0.0005694400000000 ] - [ 0.0021420400000000, 0.0087122200000000, 0.0000352600000000 ] - [ 0.0004866100000000, 0.0004287400000000, -0.0000731200000000 ] - [ -0.0008941000000000, 0.0011866700000000, 0.0003297700000000 ] - [ 0.0002596500000000, 0.0002442300000000, -0.0022090600000000 ] - [ 0.0012159100000000, 0.0031942600000000, -0.0071556900000000 ] - [ -0.0013325000000000, 0.0008925300000000, -0.0009482700000000 ] - [ -0.0023774000000000, -0.0032551400000000, 0.0058691300000000 ] - [ -0.0050098200000000, 0.0055460500000000, 0.0187902400000000 ] - [ -0.0003054100000000, -0.0001400400000000, 0.0010184400000000 ]- atom: 25 displacement: [ 0.0010555777576904, 0.0000000000000000, -0.0099441317166191 ] forces: - [ -0.0008497200000000, 0.0037099300000000, 0.0043499200000000 ] - [ -0.0011627700000000, 0.0008580900000000, 0.0012573700000000 ] - [ -0.0002737800000000, -0.0001516200000000, 0.0008885100000000 ] - [ 0.0012256500000000, -0.0009138700000000, -0.0030856300000000 ] - [ 0.0003113000000000, 0.0000091000000000, -0.0006411500000000 ] - [ -0.0000950300000000, -0.0002807200000000, -0.0003777200000000 ] - [ 0.0002053400000000, -0.0004522400000000, 0.0007625600000000 ] - [ -0.0026799300000000, -0.0079120800000000, 0.0014680200000000 ] - [ -0.0005730400000000, -0.0002729600000000, 0.0003350100000000 ] - [ -0.0010232100000000, 0.0010944000000000, -0.0013164600000000 ] - [ 0.0024015500000000, 0.0013604400000000, -0.0024980200000000 ] - [ -0.0001900300000000, -0.0001053900000000, -0.0004245300000000 ] - [ 0.0003643200000000, 0.0000436000000000, -0.0008188600000000 ] - [ 0.0001920500000000, 0.0009660300000000, -0.0010437200000000 ] - [ -0.0002806300000000, 0.0002679100000000, -0.0002847000000000 ] - [ -0.0003428100000000, -0.0001849400000000, 0.0005989900000000 ] - [ 0.0004316900000000, -0.0045107400000000, -0.0003448200000000 ] - [ -0.0003466400000000, 0.0001363600000000, 0.0002277900000000 ] - [ 0.0046547700000000, -0.0030531700000000, -0.0055818800000000 ] - [ -0.0017310500000000, -0.0008823900000000, 0.0000654500000000 ] - [ 0.0002570400000000, 0.0000349800000000, -0.0003399900000000 ] - [ -0.0020768200000000, 0.0212108100000000, -0.0231035400000000 ] - [ 0.0009890400000000, 0.0007884700000000, 0.0001998200000000 ] - [ -0.0011945000000000, 0.0005553300000000, 0.0006285000000000 ] - [ 0.0940003400000000, -0.0548944000000000, 0.1899698800000000 ] - [ 0.0004557400000000, -0.0000516100000000, 0.0017268200000000 ] - [ -0.0003510200000000, 0.0000567700000000, 0.0016427400000000 ] - [ 0.0002137800000000, -0.0001740800000000, -0.0040939900000000 ] - [ -0.0018853900000000, 0.0000000400000000, -0.0017092000000000 ] - [ -0.0007848200000000, -0.0002306900000000, -0.0015955000000000 ] - [ 0.0004593700000000, 0.0002789800000000, -0.0001560200000000 ] - [ 0.0000276500000000, -0.0006258300000000, 0.0002104400000000 ] - [ -0.0003606100000000, -0.0001927200000000, -0.0001907200000000 ] - [ -0.0004988700000000, -0.0000687000000000, -0.0004015900000000 ] - [ 0.0009280600000000, 0.0009442600000000, -0.0012860000000000 ] - [ -0.0001104100000000, 0.0000174200000000, -0.0004315100000000 ] - [ -0.0002304400000000, 0.0001871700000000, -0.0011543000000000 ] - [ 0.0000209400000000, -0.0003005100000000, -0.0020168400000000 ] - [ -0.0003881800000000, -0.0000029100000000, -0.0007746500000000 ] - [ 0.0001376600000000, 0.0000604400000000, 0.0004512000000000 ] - [ 0.0009357900000000, -0.0002945000000000, 0.0031461500000000 ] - [ -0.0001359600000000, 0.0001204300000000, 0.0001274300000000 ] - [ 0.0026805100000000, 0.0075387600000000, -0.0065467400000000 ] - [ -0.0016296700000000, 0.0002243800000000, -0.0001746000000000 ] - [ 0.0003731400000000, 0.0002489900000000, -0.0001225900000000 ] - [ -0.0000372100000000, -0.0046541400000000, -0.0069110200000000 ] - [ 0.0005034500000000, -0.0000449700000000, -0.0001030300000000 ] - [ -0.0014315700000000, -0.0010960300000000, -0.0001488600000000 ] - [ 0.0013803700000000, 0.0020623800000000, -0.0004911200000000 ] - [ -0.0002936400000000, 0.0012384700000000, -0.0004077200000000 ] - [ -0.0001871700000000, 0.0000163000000000, 0.0000817500000000 ] - [ -0.0008818500000000, -0.0014928500000000, -0.0000741800000000 ] - [ 0.0008062400000000, 0.0002514200000000, -0.0005407600000000 ] - [ -0.0003925700000000, -0.0002967100000000, 0.0000340400000000 ] - [ 0.0000012800000000, -0.0000660600000000, 0.0079896700000000 ] - [ -0.0007305000000000, 0.0009390500000000, 0.0025470600000000 ] - [ -0.0004179400000000, 0.0003039200000000, 0.0004863200000000 ] - [ 0.0013557900000000, -0.0011085900000000, -0.0026925100000000 ] - [ 0.0005852600000000, -0.0019504600000000, -0.0021337100000000 ] - [ -0.0002766900000000, -0.0000021400000000, -0.0003056000000000 ] - [ 0.0016863200000000, 0.0006576800000000, -0.0013217100000000 ] - [ -0.0069108300000000, 0.0036229800000000, -0.0118310300000000 ] - [ -0.0006084100000000, -0.0000364000000000, -0.0003426500000000 ] - [ -0.0176793700000000, -0.0008548200000000, -0.0061884600000000 ] - [ 0.0070579800000000, 0.0008100900000000, -0.0002734200000000 ] - [ -0.0004826200000000, -0.0001194800000000, 0.0000789100000000 ] - [ 0.0004223300000000, -0.0002586000000000, -0.0009253600000000 ] - [ -0.0003740100000000, 0.0001958300000000, -0.0005608600000000 ] - [ -0.0002957300000000, 0.0001296200000000, -0.0002989600000000 ] - [ -0.0004776500000000, 0.0007648900000000, 0.0010623100000000 ] - [ 0.0008048400000000, -0.0002957200000000, 0.0003735500000000 ] - [ -0.0003129400000000, 0.0002746800000000, 0.0001673100000000 ] - [ 0.0006778700000000, -0.0002314300000000, 0.0012216800000000 ] - [ -0.0009761300000000, -0.0010043600000000, 0.0009471800000000 ] - [ -0.0001901800000000, -0.0001583000000000, 0.0001442700000000 ] - [ -0.0002887500000000, 0.0007134200000000, -0.0016037000000000 ] - [ 0.0004154700000000, 0.0000499900000000, -0.0007921900000000 ] - [ -0.0004497200000000, -0.0000458000000000, -0.0003755800000000 ] - [ 0.0068634500000000, 0.0027080400000000, 0.0021372300000000 ] - [ -0.0067666500000000, 0.0074412100000000, 0.0037656600000000 ] - [ -0.0002833800000000, 0.0000434200000000, 0.0003352200000000 ] - [ -0.0007912800000000, -0.0008836900000000, -0.0024838000000000 ] - [ 0.0008659000000000, -0.0011760300000000, -0.0029709700000000 ] - [ -0.0006621000000000, 0.0000045900000000, -0.0006040200000000 ] - [ -0.0055472600000000, -0.0091548700000000, -0.0017199600000000 ] - [ 0.0033896100000000, -0.0027618800000000, 0.0001895300000000 ] - [ 0.0001815100000000, -0.0001741300000000, -0.0003869300000000 ] - [ 0.0027100800000000, 0.0036634800000000, 0.0052830900000000 ] - [ -0.0008249700000000, -0.0002301800000000, 0.0014465500000000 ] - [ 0.0012204300000000, 0.0004613600000000, 0.0010141100000000 ] - [ -0.0003885800000000, -0.0007943400000000, -0.0021312700000000 ] - [ 0.0022969500000000, 0.0025736000000000, -0.0061171600000000 ] - [ 0.0004380600000000, -0.0000827600000000, -0.0007086300000000 ] - [ -0.0000091700000000, -0.0000533500000000, 0.0028419800000000 ] - [ -0.0017098700000000, 0.0001411700000000, 0.0034238500000000 ] - [ 0.0005569400000000, 0.0000133000000000, 0.0005168700000000 ] - [ -0.0013088700000000, -0.0010242200000000, 0.0010286400000000 ] - [ -0.0000009400000000, -0.0008510500000000, 0.0007243000000000 ] - [ 0.0004377300000000, -0.0000845400000000, 0.0001323600000000 ] - [ 0.0009957800000000, 0.0006250200000000, -0.0008937800000000 ] - [ -0.0020023200000000, 0.0004890000000000, 0.0004082200000000 ] - [ 0.0003753200000000, 0.0000548400000000, -0.0003167100000000 ] - [ -0.0033585200000000, -0.0010545600000000, 0.0063937600000000 ] - [ 0.0048600900000000, 0.0043557000000000, 0.0036042700000000 ] - [ 0.0008723100000000, -0.0002731800000000, 0.0011388500000000 ] - [ -0.0667663300000000, 0.0512712900000000, -0.1077607700000000 ] - [ -0.0028642000000000, -0.0029374700000000, -0.0035572400000000 ] - [ 0.0012658300000000, 0.0001338200000000, -0.0008358300000000 ] - [ -0.0031132000000000, 0.0009253000000000, -0.0003234200000000 ] - [ -0.0100362600000000, -0.0088697000000000, -0.0286156500000000 ] - [ 0.0013509300000000, -0.0001478500000000, -0.0008076700000000 ] - [ 0.0041183000000000, -0.0006569300000000, 0.0053050200000000 ] - [ -0.0069980100000000, 0.0017470200000000, 0.0092665800000000 ] - [ 0.0002399700000000, -0.0001577900000000, 0.0014102800000000 ] - [ 0.0006172700000000, -0.0005508600000000, -0.0030306600000000 ] - [ 0.0002426100000000, -0.0003718600000000, -0.0012554600000000 ] - [ 0.0002105000000000, -0.0001993900000000, -0.0009045800000000 ] - [ -0.0007102800000000, -0.0003264300000000, 0.0023072300000000 ] - [ 0.0002597900000000, -0.0003200500000000, 0.0007988700000000 ] - [ 0.0004369900000000, -0.0003443800000000, 0.0006855400000000 ] - [ -0.0014921200000000, 0.0046856800000000, 0.0013517400000000 ] - [ 0.0013682100000000, 0.0011997800000000, 0.0001481000000000 ] - [ -0.0000110000000000, 0.0003426400000000, 0.0003299900000000 ] - [ -0.0019502700000000, -0.0082420100000000, -0.0003092600000000 ] - [ -0.0003108000000000, 0.0000357500000000, -0.0001823600000000 ] - [ 0.0010587300000000, -0.0007158300000000, -0.0005987000000000 ] - [ -0.0004282600000000, 0.0002226400000000, 0.0024549700000000 ] - [ -0.0013842100000000, -0.0026931500000000, 0.0073540000000000 ] - [ 0.0011386000000000, -0.0004208200000000, 0.0011907600000000 ] - [ 0.0021640300000000, 0.0036926000000000, -0.0056220800000000 ] - [ 0.0049907900000000, -0.0053517700000000, -0.0184351800000000 ] - [ 0.0001200200000000, 0.0006029200000000, -0.0007684100000000 ]- atom: 49 displacement: [ 0.0099999906720485, 0.0000000000000000, 0.0000136586581441 ] forces: - [ 0.0111365400000000, 0.0070485200000000, -0.0213049900000000 ] - [ 0.0014739800000000, -0.0004110100000000, -0.0003177400000000 ] - [ 0.0011300800000000, -0.0013826400000000, 0.0017178800000000 ] - [ -0.0020550800000000, -0.0007795700000000, 0.0010403100000000 ] - [ 0.0010269400000000, -0.0002182200000000, -0.0000045200000000 ] - [ 0.0017205200000000, -0.0012460500000000, -0.0013799600000000 ] - [ -0.0016608600000000, 0.0014152600000000, 0.0007914500000000 ] - [ 0.0001552300000000, 0.0013411300000000, -0.0002068600000000 ] - [ 0.0010100900000000, 0.0002929200000000, -0.0002900600000000 ] - [ -0.0006722300000000, 0.0003548800000000, -0.0005030000000000 ] - [ -0.0000191900000000, 0.0001643200000000, -0.0001169300000000 ] - [ 0.0007495600000000, 0.0001818500000000, -0.0003965500000000 ] - [ 0.0109531000000000, 0.0071645700000000, -0.0212736800000000 ] - [ 0.0010042100000000, -0.0011992300000000, 0.0015107600000000 ] - [ 0.0013422700000000, -0.0002193900000000, -0.0005372000000000 ] - [ -0.0021845500000000, -0.0005834200000000, 0.0008218200000000 ] - [ 0.0015915000000000, -0.0010555000000000, -0.0016026100000000 ] - [ 0.0008959500000000, -0.0000269300000000, -0.0002259100000000 ] - [ -0.0015339900000000, 0.0016158200000000, 0.0010126400000000 ] - [ 0.0011409100000000, 0.0004851900000000, -0.0000691800000000 ] - [ 0.0002920200000000, 0.0015284600000000, 0.0000097300000000 ] - [ -0.0005439500000000, 0.0005466800000000, -0.0002816600000000 ] - [ 0.0008804600000000, 0.0003738500000000, -0.0001765700000000 ] - [ 0.0001133500000000, 0.0003543800000000, 0.0001044700000000 ] - [ -0.0012357000000000, 0.0018179700000000, -0.0012875600000000 ] - [ 0.0010511200000000, -0.0001228200000000, 0.0005378600000000 ] - [ -0.0002676400000000, -0.0000427700000000, 0.0005061600000000 ] - [ -0.0011495900000000, 0.0009634200000000, 0.0009973200000000 ] - [ 0.0010789800000000, -0.0001426400000000, 0.0007476900000000 ] - [ 0.0004210500000000, -0.0008991300000000, -0.0005299500000000 ] - [ 0.0129807100000000, 0.0223871900000000, 0.0012089800000000 ] - [ 0.0016238500000000, -0.0022750800000000, 0.0006632700000000 ] - [ 0.0014776000000000, 0.0003263500000000, 0.0003432900000000 ] - [ -0.0010383600000000, 0.0000870200000000, -0.0017138800000000 ] - [ -0.0002466800000000, -0.0003471200000000, -0.0008515700000000 ] - [ 0.0008639700000000, 0.0001206800000000, 0.0001360400000000 ] - [ -0.0012494200000000, 0.0018521200000000, -0.0017614100000000 ] - [ -0.0003014100000000, -0.0000043900000000, 0.0000270200000000 ] - [ 0.0010277600000000, -0.0000876600000000, 0.0000638600000000 ] - [ -0.0011690500000000, 0.0009958100000000, 0.0005213000000000 ] - [ 0.0003964900000000, -0.0008655300000000, -0.0010076200000000 ] - [ 0.0010552400000000, -0.0001076300000000, 0.0002718200000000 ] - [ 0.0131073500000000, 0.0227058200000000, 0.0017119900000000 ] - [ 0.0015019500000000, 0.0003630600000000, 0.0008190700000000 ] - [ 0.0016351600000000, -0.0022157500000000, 0.0011341300000000 ] - [ -0.0010163300000000, 0.0001233900000000, -0.0012415200000000 ] - [ 0.0008874200000000, 0.0001568200000000, 0.0006112100000000 ] - [ -0.0002194200000000, -0.0003108400000000, -0.0003691100000000 ] - [ -0.1541615900000000, -0.1802339300000000, 0.1167928600000000 ] - [ 0.0014838000000000, 0.0000339500000000, -0.0000221000000000 ] - [ 0.0014805300000000, 0.0000331600000000, -0.0000217000000000 ] - [ -0.0012949400000000, -0.0005577400000000, -0.0005162100000000 ] - [ 0.0006109700000000, -0.0000020600000000, -0.0003146500000000 ] - [ 0.0006118800000000, -0.0000008300000000, -0.0003146500000000 ] - [ -0.0013815500000000, 0.0008799000000000, 0.0003651600000000 ] - [ 0.0006394100000000, -0.0000314300000000, -0.0001928500000000 ] - [ 0.0002946300000000, 0.0003997700000000, 0.0002902600000000 ] - [ -0.0013810500000000, 0.0008826600000000, 0.0003633200000000 ] - [ 0.0002921300000000, 0.0004028900000000, 0.0002915600000000 ] - [ 0.0006405200000000, -0.0000321300000000, -0.0001931800000000 ] - [ -0.0028838100000000, -0.0012424700000000, 0.0001711900000000 ] - [ 0.0021282700000000, 0.0012801600000000, 0.0011930600000000 ] - [ 0.0011790900000000, 0.0002685700000000, 0.0001409800000000 ] - [ -0.0013622000000000, 0.0000154900000000, -0.0006633600000000 ] - [ 0.0012569500000000, 0.0014209600000000, -0.0004624000000000 ] - [ 0.0006060700000000, 0.0002171700000000, 0.0002769200000000 ] - [ -0.0077895800000000, -0.0015240600000000, 0.0010935300000000 ] - [ 0.0015556200000000, -0.0006691100000000, 0.0006063300000000 ] - [ 0.0021838300000000, -0.0000294200000000, 0.0000142900000000 ] - [ -0.0017440900000000, -0.0001460900000000, -0.0013797500000000 ] - [ 0.0009561600000000, -0.0004421100000000, -0.0000324500000000 ] - [ 0.0009255500000000, 0.0002225700000000, 0.0010571400000000 ] - [ -0.0029516100000000, -0.0014072000000000, 0.0001260300000000 ] - [ 0.0011112500000000, 0.0000997100000000, 0.0000883100000000 ] - [ 0.0020586500000000, 0.0011108000000000, 0.0011399500000000 ] - [ -0.0014272600000000, -0.0001487500000000, -0.0007255600000000 ] - [ 0.0005356300000000, 0.0000489600000000, 0.0002242000000000 ] - [ 0.0011902700000000, 0.0012515400000000, -0.0005126200000000 ] - [ -0.0077067300000000, -0.0018184200000000, 0.0012305900000000 ] - [ 0.0022524500000000, -0.0001960000000000, 0.0000655200000000 ] - [ 0.0016206800000000, -0.0008338500000000, 0.0006564100000000 ] - [ -0.0016753000000000, -0.0003110100000000, -0.0013258700000000 ] - [ 0.0009926900000000, 0.0000567300000000, 0.0011110800000000 ] - [ 0.0010246600000000, -0.0006085000000000, 0.0000210200000000 ] - [ 0.0657484700000000, 0.0633265600000000, -0.0422108200000000 ] - [ -0.0032932200000000, 0.0001729800000000, -0.0000831000000000 ] - [ -0.0032657900000000, 0.0010914100000000, -0.0011588800000000 ] - [ 0.0029973700000000, 0.0002756400000000, 0.0012228100000000 ] - [ -0.0014929400000000, 0.0001662600000000, -0.0001739800000000 ] - [ -0.0011494300000000, 0.0010806200000000, 0.0013963800000000 ] - [ 0.0037038000000000, -0.0010900900000000, -0.0011942400000000 ] - [ -0.0013331000000000, -0.0000749200000000, 0.0003748600000000 ] - [ -0.0021087800000000, -0.0010064900000000, -0.0008928300000000 ] - [ 0.0024926800000000, -0.0013685800000000, 0.0011873800000000 ] - [ -0.0004089000000000, -0.0002629200000000, -0.0003858200000000 ] - [ -0.0017711400000000, -0.0003687700000000, -0.0001465200000000 ] - [ 0.0653663600000000, 0.0610615300000000, -0.0409088500000000 ] - [ -0.0033753100000000, 0.0010851600000000, -0.0013456100000000 ] - [ -0.0033882900000000, 0.0001628700000000, -0.0002649200000000 ] - [ 0.0029019600000000, 0.0002631500000000, 0.0010390000000000 ] - [ -0.0012448000000000, 0.0010722300000000, 0.0012202800000000 ] - [ -0.0015915300000000, 0.0001544800000000, -0.0003532300000000 ] - [ 0.0038129100000000, -0.0011064700000000, -0.0010139700000000 ] - [ -0.0020105900000000, -0.0010214000000000, -0.0007151500000000 ] - [ -0.0012375600000000, -0.0000898100000000, 0.0005542700000000 ] - [ 0.0026014900000000, -0.0013768200000000, 0.0013620400000000 ] - [ -0.0016723800000000, -0.0003818800000000, 0.0000343900000000 ] - [ -0.0003177900000000, -0.0002716000000000, -0.0002094100000000 ] - [ 0.0023182400000000, 0.0000701200000000, -0.0008070200000000 ] - [ -0.0023685700000000, -0.0061717500000000, 0.0014557700000000 ] - [ -0.0020333500000000, -0.0002981100000000, -0.0000714400000000 ] - [ 0.0008595300000000, -0.0002430800000000, 0.0011424700000000 ] - [ 0.0001438100000000, -0.0009513100000000, 0.0001927100000000 ] - [ -0.0013667800000000, -0.0003190800000000, 0.0000475000000000 ] - [ -0.0010752200000000, 0.0086358500000000, 0.0049292700000000 ] - [ -0.0019195500000000, 0.0000764100000000, -0.0003257200000000 ] - [ -0.0027213800000000, -0.0009531000000000, -0.0080959500000000 ] - [ 0.0032035500000000, 0.0010480700000000, -0.0005955500000000 ] - [ -0.0017372500000000, -0.0000462700000000, -0.0005391300000000 ] - [ -0.0038006900000000, -0.0036421800000000, 0.0037968400000000 ] - [ 0.0025281900000000, 0.0005128000000000, -0.0010761300000000 ] - [ -0.0018550100000000, 0.0001657200000000, -0.0003188900000000 ] - [ -0.0021942600000000, -0.0056987600000000, 0.0012025900000000 ] - [ 0.0010401200000000, 0.0002198000000000, 0.0009004900000000 ] - [ -0.0011878300000000, 0.0001435200000000, -0.0001985100000000 ] - [ 0.0003189700000000, -0.0004859300000000, -0.0000543100000000 ] - [ -0.0012573000000000, 0.0090740600000000, 0.0051522000000000 ] - [ -0.0029032100000000, -0.0004990900000000, -0.0078715300000000 ] - [ -0.0020978000000000, 0.0005373800000000, -0.0000806600000000 ] - [ 0.0030023700000000, 0.0014908600000000, -0.0003781000000000 ] - [ -0.0039785700000000, -0.0031872000000000, 0.0040464700000000 ] - [ -0.0019153900000000, 0.0004140400000000, -0.0002898000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0088338700000000, -0.0053260600000000, -0.0101633700000000 ] - [ 0.0007464000000000, -0.0007691400000000, -0.0000627800000000 ] - [ -0.0009717500000000, -0.0029186400000000, 0.0005281800000000 ] - [ -0.0006240700000000, -0.0029571800000000, 0.0004435000000000 ] - [ 0.0004061500000000, -0.0006311300000000, -0.0000379700000000 ] - [ 0.0007676800000000, -0.0018311100000000, -0.0007360600000000 ] - [ -0.0001575000000000, 0.0044211900000000, 0.0005746000000000 ] - [ -0.0008623100000000, 0.0033022200000000, 0.0005790800000000 ] - [ 0.0005440400000000, 0.0006829900000000, -0.0001930300000000 ] - [ 0.0001276800000000, 0.0013237700000000, -0.0008843900000000 ] - [ -0.0001247800000000, 0.0009772200000000, -0.0005751200000000 ] - [ 0.0002701600000000, 0.0004046000000000, -0.0003016700000000 ] - [ 0.0088009600000000, -0.0050058500000000, -0.0105006600000000 ] - [ -0.0011113800000000, -0.0027244100000000, 0.0003047200000000 ] - [ 0.0006145300000000, -0.0005783700000000, -0.0002791500000000 ] - [ -0.0007487700000000, -0.0027655600000000, 0.0002378000000000 ] - [ 0.0006265900000000, -0.0016323800000000, -0.0009458400000000 ] - [ 0.0002733100000000, -0.0004397000000000, -0.0002549100000000 ] - [ -0.0000229000000000, 0.0046119300000000, 0.0007925500000000 ] - [ 0.0006796000000000, 0.0008741200000000, 0.0000228600000000 ] - [ -0.0007353900000000, 0.0034885200000000, 0.0008002500000000 ] - [ 0.0002635400000000, 0.0015130800000000, -0.0006688100000000 ] - [ 0.0004023200000000, 0.0005938100000000, -0.0000849800000000 ] - [ 0.0000082600000000, 0.0011693400000000, -0.0003613900000000 ] - [ 0.0006904000000000, 0.0015233200000000, -0.0017702100000000 ] - [ 0.0004244300000000, 0.0001491800000000, 0.0002656500000000 ] - [ -0.0023839200000000, 0.0013056700000000, -0.0012686700000000 ] - [ -0.0000038300000000, 0.0011524100000000, 0.0017382600000000 ] - [ 0.0006147800000000, 0.0000849000000000, 0.0006011000000000 ] - [ -0.0002483700000000, 0.0000185700000000, -0.0000453900000000 ] - [ 0.0232632900000000, 0.0207219100000000, 0.0022805600000000 ] - [ -0.0024539000000000, -0.0008288100000000, 0.0004493400000000 ] - [ 0.0007311700000000, -0.0001154200000000, 0.0001483700000000 ] - [ -0.0003177000000000, -0.0002764600000000, -0.0013926100000000 ] - [ -0.0009326900000000, -0.0001248400000000, -0.0023026900000000 ] - [ 0.0003140300000000, -0.0001210000000000, -0.0002056200000000 ] - [ 0.0006600500000000, 0.0015770700000000, -0.0022402100000000 ] - [ -0.0023992000000000, 0.0013449500000000, -0.0017375700000000 ] - [ 0.0004002500000000, 0.0001896500000000, -0.0002091400000000 ] - [ -0.0000317600000000, 0.0011940000000000, 0.0012542200000000 ] - [ -0.0002743300000000, 0.0000630000000000, -0.0005210200000000 ] - [ 0.0005872500000000, 0.0001257200000000, 0.0001239900000000 ] - [ 0.0236100000000000, 0.0209500000000000, 0.0027845800000000 ] - [ 0.0007558100000000, -0.0000771800000000, 0.0006235200000000 ] - [ -0.0024283600000000, -0.0008050800000000, 0.0009308900000000 ] - [ -0.0002923400000000, -0.0002431800000000, -0.0009124500000000 ] - [ 0.0003387100000000, -0.0000820900000000, 0.0002708200000000 ] - [ -0.0009103500000000, -0.0000869900000000, -0.0018351300000000 ] - [ -0.1805598900000000, -0.3404995700000000, 0.1986055000000000 ] - [ 0.0000319000000000, -0.0015425000000000, 0.0006232200000000 ] - [ 0.0000333800000000, -0.0015414000000000, 0.0006241400000000 ] - [ -0.0005573100000000, -0.0010939700000000, -0.0003475300000000 ] - [ -0.0000022300000000, -0.0005973700000000, -0.0000572200000000 ] - [ -0.0000005000000000, -0.0005970400000000, -0.0000596000000000 ] - [ -0.0008809800000000, 0.0033219800000000, 0.0009862300000000 ] - [ 0.0000320200000000, 0.0006492500000000, 0.0001810300000000 ] - [ -0.0004029900000000, 0.0013768300000000, 0.0005010800000000 ] - [ -0.0008843100000000, 0.0033239600000000, 0.0009923500000000 ] - [ -0.0004009900000000, 0.0013764800000000, 0.0005022500000000 ] - [ 0.0000310000000000, 0.0006505900000000, 0.0001834200000000 ] - [ -0.0009968300000000, 0.0032627600000000, 0.0025233800000000 ] - [ 0.0023901800000000, 0.0015069300000000, 0.0014945700000000 ] - [ 0.0001360100000000, 0.0003604500000000, 0.0001788700000000 ] - [ -0.0000563800000000, 0.0016176100000000, -0.0026637700000000 ] - [ 0.0009491600000000, 0.0009927300000000, -0.0003167700000000 ] - [ -0.0003194100000000, 0.0002695000000000, -0.0002940400000000 ] - [ -0.0082090100000000, 0.0256016500000000, -0.0212663000000000 ] - [ -0.0003638000000000, -0.0001970000000000, -0.0000711100000000 ] - [ 0.0021590500000000, -0.0005447600000000, -0.0003381800000000 ] - [ -0.0003551800000000, -0.0005316100000000, -0.0001998100000000 ] - [ 0.0001189900000000, -0.0002761300000000, -0.0002196300000000 ] - [ 0.0009089800000000, 0.0000304000000000, 0.0011495700000000 ] - [ -0.0010566500000000, 0.0030887700000000, 0.0024581400000000 ] - [ 0.0000703000000000, 0.0001984000000000, 0.0001270500000000 ] - [ 0.0023169800000000, 0.0013411300000000, 0.0014392900000000 ] - [ -0.0001262100000000, 0.0014536500000000, -0.0027032800000000 ] - [ -0.0003827600000000, 0.0001072900000000, -0.0003435000000000 ] - [ 0.0008885600000000, 0.0008388900000000, -0.0003714200000000 ] - [ -0.0082352700000000, 0.0257731000000000, -0.0215723600000000 ] - [ 0.0022239900000000, -0.0007154900000000, -0.0002961600000000 ] - [ -0.0002960400000000, -0.0003633000000000, -0.0000194400000000 ] - [ -0.0002875300000000, -0.0007027100000000, -0.0001499500000000 ] - [ 0.0009766400000000, -0.0001339700000000, 0.0012051800000000 ] - [ 0.0001868400000000, -0.0004423100000000, -0.0001693100000000 ] - [ 0.0657706000000000, 0.1323727300000000, -0.0695706500000000 ] - [ -0.0020803800000000, 0.0015197400000000, -0.0005497200000000 ] - [ 0.0017595400000000, 0.0025186800000000, 0.0001517800000000 ] - [ 0.0007420600000000, 0.0016123100000000, 0.0010547700000000 ] - [ -0.0007768000000000, 0.0009834400000000, -0.0000645700000000 ] - [ 0.0002383100000000, 0.0014171900000000, 0.0013535700000000 ] - [ -0.0001194200000000, -0.0052765000000000, -0.0029976600000000 ] - [ 0.0000387100000000, -0.0009784300000000, -0.0001012700000000 ] - [ -0.0015359400000000, -0.0018025000000000, -0.0010760900000000 ] - [ -0.0000351200000000, -0.0039565900000000, 0.0021153200000000 ] - [ 0.0012873000000000, -0.0018139300000000, 0.0009969500000000 ] - [ -0.0009396100000000, -0.0009034400000000, -0.0000929600000000 ] - [ 0.0612326000000000, 0.1268421300000000, -0.0649701800000000 ] - [ 0.0016680300000000, 0.0024972600000000, -0.0000238900000000 ] - [ -0.0021822600000000, 0.0015007000000000, -0.0007292100000000 ] - [ 0.0006456400000000, 0.0015861700000000, 0.0008758800000000 ] - [ 0.0001415800000000, 0.0013932400000000, 0.0011677700000000 ] - [ -0.0008767900000000, 0.0009640200000000, -0.0002402800000000 ] - [ -0.0000242000000000, -0.0052973900000000, -0.0028329000000000 ] - [ -0.0014413000000000, -0.0018199100000000, -0.0009003900000000 ] - [ 0.0001418400000000, -0.0009915500000000, 0.0000707500000000 ] - [ 0.0000510500000000, -0.0039712900000000, 0.0022996000000000 ] - [ -0.0008367600000000, -0.0009164700000000, 0.0000869000000000 ] - [ 0.0013920900000000, -0.0018324300000000, 0.0011800600000000 ] - [ 0.0067571700000000, -0.0094392400000000, -0.0031267000000000 ] - [ -0.0039851400000000, -0.0086332900000000, 0.0015476600000000 ] - [ -0.0005742200000000, -0.0009740200000000, -0.0000159300000000 ] - [ 0.0004959300000000, -0.0015698100000000, 0.0015086600000000 ] - [ -0.0003547000000000, -0.0013894400000000, -0.0000271500000000 ] - [ -0.0003956300000000, -0.0006667800000000, 0.0002660100000000 ] - [ 0.0040559700000000, 0.0052363100000000, -0.0047696100000000 ] - [ -0.0005727300000000, 0.0004965300000000, -0.0003446600000000 ] - [ -0.0036126500000000, 0.0027419700000000, -0.0089775500000000 ] - [ 0.0057845500000000, 0.0037739300000000, 0.0084114700000000 ] - [ -0.0001765800000000, 0.0002599700000000, 0.0000516900000000 ] - [ -0.0029572400000000, -0.0009281400000000, 0.0030856700000000 ] - [ 0.0069088500000000, -0.0089642500000000, -0.0033618900000000 ] - [ -0.0003964700000000, -0.0005117500000000, -0.0002653700000000 ] - [ -0.0037977700000000, -0.0081615500000000, 0.0012850200000000 ] - [ 0.0006738900000000, -0.0011078800000000, 0.0012557200000000 ] - [ -0.0002177000000000, -0.0002022100000000, 0.0000173000000000 ] - [ -0.0001756500000000, -0.0009306100000000, -0.0002684200000000 ] - [ 0.0038657100000000, 0.0057699300000000, -0.0045096300000000 ] - [ -0.0037823300000000, 0.0032352700000000, -0.0087470300000000 ] - [ -0.0007527800000000, 0.0009643700000000, -0.0000966500000000 ] - [ 0.0056123800000000, 0.0042736000000000, 0.0086780500000000 ] - [ -0.0031090900000000, -0.0004329000000000, 0.0033203600000000 ] - [ -0.0003538600000000, 0.0007269900000000, 0.0002994900000000 ]- atom: 49 displacement: [ -0.0010555777576904, 0.0000000000000000, 0.0099441317166191 ] forces: - [ -0.0230292400000000, -0.0095926200000000, 0.0216618400000000 ] - [ -0.0005765500000000, 0.0001800900000000, 0.0000610100000000 ] - [ 0.0020141900000000, 0.0003412400000000, -0.0008183400000000 ] - [ 0.0012103300000000, 0.0016710100000000, 0.0033797000000000 ] - [ -0.0001216700000000, 0.0000900100000000, 0.0003885900000000 ] - [ -0.0021589600000000, 0.0014868200000000, 0.0023006300000000 ] - [ 0.0005356800000000, -0.0013737500000000, -0.0010739900000000 ] - [ 0.0004711900000000, -0.0008746300000000, -0.0011198300000000 ] - [ -0.0002173800000000, -0.0003186900000000, -0.0002717300000000 ] - [ -0.0003157800000000, -0.0007800200000000, 0.0009197800000000 ] - [ -0.0001310200000000, -0.0005624900000000, 0.0005213900000000 ] - [ -0.0005600300000000, -0.0004299600000000, 0.0002338700000000 ] - [ -0.0235408400000000, -0.0095650800000000, 0.0217581600000000 ] - [ 0.0018836500000000, 0.0005354400000000, -0.0010436200000000 ] - [ -0.0007086400000000, 0.0003712100000000, -0.0001604800000000 ] - [ 0.0010667700000000, 0.0018562700000000, 0.0031421400000000 ] - [ -0.0022800800000000, 0.0016723100000000, 0.0020740000000000 ] - [ -0.0002530500000000, 0.0002813500000000, 0.0001705600000000 ] - [ 0.0006706700000000, -0.0011904100000000, -0.0008593100000000 ] - [ -0.0000877500000000, -0.0001281900000000, -0.0000523700000000 ] - [ 0.0006042200000000, -0.0006716700000000, -0.0009031500000000 ] - [ -0.0001849900000000, -0.0005881200000000, 0.0011404400000000 ] - [ -0.0004270200000000, -0.0002373500000000, 0.0004533600000000 ] - [ -0.0000006200000000, -0.0003711200000000, 0.0007431000000000 ] - [ -0.0004809700000000, -0.0021742900000000, 0.0008204700000000 ] - [ -0.0004605200000000, -0.0000768200000000, 0.0000846900000000 ] - [ 0.0016165900000000, -0.0010856100000000, 0.0007845600000000 ] - [ 0.0006196400000000, 0.0000059900000000, 0.0002834100000000 ] - [ -0.0002154500000000, -0.0000142300000000, 0.0001368800000000 ] - [ -0.0007756500000000, 0.0012447700000000, 0.0007841800000000 ] - [ -0.0020785200000000, -0.0023289800000000, -0.0084888100000000 ] - [ -0.0003950000000000, 0.0013375600000000, -0.0029044300000000 ] - [ -0.0006540000000000, -0.0000790400000000, -0.0008389600000000 ] - [ 0.0007857800000000, 0.0002974500000000, 0.0026928200000000 ] - [ 0.0007219200000000, 0.0000645100000000, 0.0020409300000000 ] - [ -0.0002140900000000, -0.0000191400000000, 0.0000170400000000 ] - [ -0.0005020300000000, -0.0021452500000000, 0.0003346800000000 ] - [ 0.0015921900000000, -0.0010495200000000, 0.0003062900000000 ] - [ -0.0004858000000000, -0.0000403700000000, -0.0003922100000000 ] - [ 0.0005945200000000, 0.0000428800000000, -0.0001830900000000 ] - [ -0.0007957000000000, 0.0012750300000000, 0.0003111100000000 ] - [ -0.0002368600000000, 0.0000218600000000, -0.0003356200000000 ] - [ -0.0021764500000000, -0.0024229300000000, -0.0079798000000000 ] - [ -0.0006307000000000, -0.0000419600000000, -0.0003629300000000 ] - [ -0.0003678600000000, 0.0013726500000000, -0.0024365300000000 ] - [ 0.0008105200000000, 0.0003409200000000, 0.0031663700000000 ] - [ -0.0001900200000000, 0.0000178000000000, 0.0004921800000000 ] - [ 0.0007453900000000, 0.0001030900000000, 0.0025210700000000 ] - [ 0.1326759200000000, 0.2165062400000000, -0.1831047700000000 ] - [ -0.0001777900000000, 0.0006167500000000, -0.0009401000000000 ] - [ -0.0001759800000000, 0.0006167700000000, -0.0009426900000000 ] - [ -0.0003798100000000, -0.0002867500000000, 0.0024570900000000 ] - [ -0.0003769500000000, -0.0000573000000000, 0.0007912900000000 ] - [ -0.0003801900000000, -0.0000586600000000, 0.0007947100000000 ] - [ 0.0005067600000000, -0.0010753500000000, 0.0000465600000000 ] - [ -0.0002593500000000, -0.0001774500000000, -0.0001904400000000 ] - [ 0.0002584000000000, -0.0005401100000000, -0.0001252600000000 ] - [ 0.0005090300000000, -0.0010784000000000, 0.0000431400000000 ] - [ 0.0002584900000000, -0.0005423500000000, -0.0001277100000000 ] - [ -0.0002591200000000, -0.0001783800000000, -0.0001932300000000 ] - [ 0.0008189100000000, 0.0021142400000000, -0.0019315200000000 ] - [ -0.0004332900000000, -0.0000539700000000, -0.0008139000000000 ] - [ -0.0003636800000000, 0.0000539700000000, -0.0003439500000000 ] - [ 0.0003515900000000, -0.0009394200000000, 0.0023454100000000 ] - [ -0.0012213800000000, -0.0015747600000000, 0.0009126500000000 ] - [ 0.0002530700000000, 0.0000076900000000, 0.0003939000000000 ] - [ 0.0060468400000000, -0.0214073300000000, 0.0061744300000000 ] - [ -0.0000477400000000, 0.0000567500000000, -0.0005799400000000 ] - [ -0.0016298300000000, -0.0003000600000000, -0.0011292300000000 ] - [ 0.0003932400000000, 0.0010809900000000, 0.0019190700000000 ] - [ -0.0005867200000000, 0.0005844800000000, 0.0003510600000000 ] - [ -0.0000440300000000, 0.0002430100000000, 0.0001775000000000 ] - [ 0.0007440700000000, 0.0019414500000000, -0.0019744900000000 ] - [ -0.0004315700000000, -0.0001138100000000, -0.0003933100000000 ] - [ -0.0004914300000000, -0.0002167300000000, -0.0008591700000000 ] - [ 0.0002851000000000, -0.0011068800000000, 0.0022886600000000 ] - [ 0.0001857700000000, -0.0001592700000000, 0.0003410100000000 ] - [ -0.0012948500000000, -0.0017513700000000, 0.0008636100000000 ] - [ 0.0060784600000000, -0.0214059600000000, 0.0062714800000000 ] - [ -0.0015631100000000, -0.0004591400000000, -0.0010648500000000 ] - [ 0.0000207700000000, -0.0001097700000000, -0.0005272700000000 ] - [ 0.0004589800000000, 0.0009220900000000, 0.0019732600000000 ] - [ 0.0000220000000000, 0.0000763800000000, 0.0002229000000000 ] - [ -0.0005232000000000, 0.0004207400000000, 0.0004026000000000 ] - [ -0.0476658200000000, -0.0714247900000000, 0.0757253600000000 ] - [ 0.0017845300000000, -0.0006897400000000, 0.0010327900000000 ] - [ -0.0004305700000000, -0.0000340600000000, 0.0027609000000000 ] - [ 0.0000362400000000, -0.0014315700000000, -0.0045675500000000 ] - [ 0.0003585500000000, -0.0000117500000000, -0.0005092500000000 ] - [ 0.0008060900000000, -0.0013887700000000, -0.0024677700000000 ] - [ -0.0017764100000000, 0.0007104200000000, 0.0008093700000000 ] - [ 0.0004865800000000, -0.0001566800000000, 0.0008024600000000 ] - [ 0.0002701300000000, 0.0005625000000000, 0.0003896500000000 ] - [ -0.0000325600000000, 0.0021070400000000, -0.0024175400000000 ] - [ -0.0008428100000000, 0.0008847400000000, -0.0011069300000000 ] - [ 0.0010761800000000, 0.0006231200000000, -0.0000324400000000 ] - [ -0.0497396000000000, -0.0748431100000000, 0.0765442000000000 ] - [ -0.0005219500000000, -0.0000483700000000, 0.0025819700000000 ] - [ 0.0016850900000000, -0.0007026500000000, 0.0008577800000000 ] - [ -0.0000641700000000, -0.0014349500000000, -0.0047426100000000 ] - [ 0.0007007500000000, -0.0013966300000000, -0.0026405800000000 ] - [ 0.0002611000000000, -0.0000216600000000, -0.0006924100000000 ] - [ -0.0016843300000000, 0.0007011900000000, 0.0009999800000000 ] - [ 0.0003745100000000, 0.0005532700000000, 0.0005731900000000 ] - [ 0.0005841000000000, -0.0001733100000000, 0.0009908400000000 ] - [ 0.0000681400000000, 0.0020917800000000, -0.0022427500000000 ] - [ 0.0011714800000000, 0.0006072500000000, 0.0001430800000000 ] - [ -0.0007437000000000, 0.0008708000000000, -0.0009321600000000 ] - [ -0.0040811200000000, 0.0035331100000000, 0.0050957500000000 ] - [ 0.0012407500000000, 0.0025305300000000, 0.0017232400000000 ] - [ 0.0003790300000000, 0.0000380300000000, 0.0006754100000000 ] - [ -0.0002736000000000, 0.0000111300000000, -0.0022504000000000 ] - [ -0.0002286400000000, 0.0001258200000000, -0.0013307500000000 ] - [ 0.0002854700000000, -0.0001416900000000, -0.0004122700000000 ] - [ 0.0052016500000000, -0.0114127300000000, -0.0030843500000000 ] - [ 0.0008909800000000, -0.0006108400000000, 0.0002593000000000 ] - [ -0.0022667000000000, -0.0032089900000000, 0.0020384600000000 ] - [ -0.0051224700000000, 0.0003387400000000, -0.0070019400000000 ] - [ 0.0003649600000000, -0.0003394300000000, -0.0003464600000000 ] - [ 0.0055647100000000, 0.0044071700000000, -0.0048420400000000 ] - [ -0.0038982900000000, 0.0039922800000000, 0.0048493600000000 ] - [ 0.0005576400000000, 0.0005023400000000, 0.0004287700000000 ] - [ 0.0014039900000000, 0.0029654500000000, 0.0014944300000000 ] - [ -0.0000975000000000, 0.0004789500000000, -0.0024952600000000 ] - [ 0.0004623800000000, 0.0003216000000000, -0.0006604700000000 ] - [ -0.0000489700000000, 0.0005933600000000, -0.0015851500000000 ] - [ 0.0050529700000000, -0.0110057700000000, -0.0028342200000000 ] - [ -0.0024456200000000, -0.0027611300000000, 0.0023325900000000 ] - [ 0.0007159700000000, -0.0001497600000000, 0.0005097300000000 ] - [ -0.0052899600000000, 0.0007785300000000, -0.0067596100000000 ] - [ 0.0053680000000000, 0.0048399100000000, -0.0045913400000000 ] - [ 0.0001854200000000, 0.0001229700000000, -0.0001009200000000 ]- atom: 61 displacement: [ 0.0099999906720485, 0.0000000000000000, 0.0000136586581441 ] forces: - [ -0.0013914500000000, -0.0007969000000000, -0.0011357600000000 ] - [ 0.0014070200000000, -0.0002626000000000, -0.0002477100000000 ] - [ -0.0002005300000000, 0.0016145600000000, 0.0020647900000000 ] - [ -0.0020023000000000, -0.0017257000000000, 0.0015433800000000 ] - [ 0.0016428300000000, -0.0004064500000000, -0.0002231300000000 ] - [ 0.0047350200000000, 0.0027162200000000, -0.0043287000000000 ] - [ -0.0036994100000000, -0.0040427400000000, 0.0005918100000000 ] - [ 0.0021869500000000, 0.0016346500000000, -0.0021692900000000 ] - [ 0.0012467300000000, -0.0004889300000000, -0.0000626300000000 ] - [ -0.0023341000000000, -0.0005354700000000, 0.0009771000000000 ] - [ 0.0005572300000000, 0.0013006700000000, 0.0006389900000000 ] - [ 0.0010159900000000, -0.0002936000000000, -0.0005816700000000 ] - [ -0.0033062100000000, 0.0054200800000000, 0.0013015100000000 ] - [ 0.0005792100000000, -0.0015546300000000, -0.0001796200000000 ] - [ 0.0012349600000000, 0.0003827700000000, -0.0004684300000000 ] - [ -0.0011925300000000, 0.0007117600000000, 0.0002244200000000 ] - [ 0.0001915100000000, -0.0001599700000000, -0.0001424100000000 ] - [ 0.0007938800000000, 0.0003551700000000, -0.0002644100000000 ] - [ 0.0193503200000000, 0.0214033100000000, -0.0064712200000000 ] - [ 0.0021144100000000, 0.0003413900000000, -0.0004901600000000 ] - [ 0.0053922600000000, -0.0047545300000000, 0.0003148300000000 ] - [ -0.0015270100000000, 0.0004642800000000, 0.0011427200000000 ] - [ 0.0013188700000000, 0.0001533500000000, -0.0000571400000000 ] - [ -0.0000281200000000, -0.0009334900000000, 0.0007262100000000 ] - [ -0.0013557700000000, -0.0001522100000000, -0.0015812400000000 ] - [ 0.0016085400000000, -0.0003247800000000, 0.0010566400000000 ] - [ 0.0030521400000000, 0.0015488700000000, 0.0076046000000000 ] - [ 0.0197572600000000, 0.0026655600000000, 0.0202488300000000 ] - [ 0.0021318200000000, -0.0005168000000000, 0.0009864800000000 ] - [ 0.0069422200000000, -0.0028816800000000, -0.0060468500000000 ] - [ -0.0013496200000000, -0.0002575800000000, 0.0000622300000000 ] - [ 0.0008463800000000, 0.0011115400000000, -0.0009948800000000 ] - [ 0.0012495700000000, 0.0005882100000000, 0.0001803700000000 ] - [ -0.0009978900000000, 0.0001130100000000, -0.0008033600000000 ] - [ 0.0001935300000000, 0.0001697200000000, 0.0001278500000000 ] - [ 0.0008806400000000, 0.0003325900000000, 0.0001235300000000 ] - [ -0.0024282100000000, 0.0015045500000000, -0.0012180400000000 ] - [ 0.0006547200000000, 0.0010261100000000, 0.0007849100000000 ] - [ 0.0012038500000000, -0.0004832600000000, 0.0000527700000000 ] - [ -0.0010102000000000, 0.0000788800000000, -0.0000873000000000 ] - [ 0.0000194400000000, 0.0004096100000000, -0.0006846400000000 ] - [ 0.0009457700000000, -0.0003446500000000, 0.0002854300000000 ] - [ 0.0046509400000000, -0.0056566300000000, -0.0061791300000000 ] - [ 0.0018576400000000, 0.0003382500000000, 0.0007553700000000 ] - [ 0.0102399800000000, 0.0068452200000000, 0.0081377400000000 ] - [ -0.0016993900000000, -0.0011271500000000, 0.0008835700000000 ] - [ 0.0016504800000000, 0.0001993900000000, 0.0011159500000000 ] - [ -0.0003096800000000, 0.0000032400000000, -0.0006223600000000 ] - [ -0.0029190400000000, -0.0010136700000000, 0.0004747200000000 ] - [ 0.0011449500000000, 0.0001027300000000, -0.0002783300000000 ] - [ 0.0020912100000000, 0.0023493400000000, -0.0002433400000000 ] - [ -0.0013964700000000, -0.0000921500000000, 0.0001732100000000 ] - [ 0.0005695200000000, -0.0003530100000000, 0.0002825200000000 ] - [ 0.0012244900000000, 0.0009179600000000, -0.0011325400000000 ] - [ -0.0017128700000000, 0.0003208800000000, 0.0002493700000000 ] - [ 0.0009903800000000, -0.0001519900000000, -0.0004527000000000 ] - [ 0.0009617300000000, -0.0009450700000000, 0.0000902400000000 ] - [ -0.0077770700000000, 0.0081711900000000, 0.0052295100000000 ] - [ 0.0015881600000000, 0.0003314400000000, 0.0001550000000000 ] - [ 0.0022196800000000, -0.0021889800000000, -0.0013701100000000 ] - [ -0.2209165700000000, -0.1275326600000000, -0.0803764500000000 ] - [ 0.0033255100000000, 0.0004923300000000, 0.0002841500000000 ] - [ 0.0033217600000000, 0.0007513200000000, 0.0006026300000000 ] - [ -0.0023231400000000, -0.0006262800000000, -0.0007169600000000 ] - [ 0.0017588700000000, -0.0001790600000000, 0.0017305900000000 ] - [ 0.0017605800000000, 0.0001764500000000, 0.0010006600000000 ] - [ -0.0028549400000000, 0.0021075600000000, 0.0000494300000000 ] - [ 0.0013320600000000, -0.0002786500000000, 0.0002351000000000 ] - [ 0.0004904400000000, 0.0002143600000000, -0.0001080100000000 ] - [ -0.0012631500000000, 0.0006286900000000, -0.0002921000000000 ] - [ 0.0008221300000000, -0.0001274600000000, 0.0003161200000000 ] - [ 0.0001808100000000, 0.0002818800000000, 0.0001108100000000 ] - [ -0.0022823300000000, -0.0001693400000000, -0.0012894200000000 ] - [ 0.0014136900000000, 0.0006073900000000, 0.0000324600000000 ] - [ 0.0003867200000000, -0.0003063000000000, 0.0003894800000000 ] - [ -0.0010553000000000, 0.0008619100000000, 0.0005331300000000 ] - [ 0.0013921200000000, 0.0006270400000000, 0.0005236800000000 ] - [ 0.0002521800000000, -0.0000457500000000, -0.0003818400000000 ] - [ -0.0060629900000000, 0.0019893800000000, -0.0004298100000000 ] - [ 0.0020740900000000, -0.0014826500000000, -0.0006189300000000 ] - [ 0.0028933800000000, -0.0003253900000000, 0.0017796300000000 ] - [ -0.0060545200000000, -0.0001824800000000, -0.0035947000000000 ] - [ 0.0028989400000000, -0.0016708400000000, 0.0016499600000000 ] - [ 0.0020732500000000, -0.0004363400000000, -0.0002018700000000 ] - [ 0.0080819300000000, 0.0034946600000000, 0.0058164400000000 ] - [ -0.0029595300000000, 0.0003756700000000, -0.0000792200000000 ] - [ -0.0048334500000000, -0.0039102300000000, -0.0048695800000000 ] - [ 0.0056497200000000, 0.0001464900000000, -0.0008907500000000 ] - [ -0.0029883500000000, 0.0011791100000000, -0.0008898400000000 ] - [ -0.0022808700000000, 0.0005171900000000, 0.0028664800000000 ] - [ 0.0040265000000000, 0.0007330500000000, -0.0008893400000000 ] - [ -0.0019764500000000, -0.0011190000000000, 0.0014722300000000 ] - [ -0.0015793600000000, 0.0008923500000000, -0.0005130500000000 ] - [ 0.0058121000000000, -0.0040250700000000, -0.0023195400000000 ] - [ -0.0022492700000000, -0.0013732000000000, -0.0010830700000000 ] - [ -0.0020164300000000, 0.0015847900000000, 0.0007733000000000 ] - [ 0.0047214000000000, -0.0015095400000000, -0.0016841400000000 ] - [ -0.0019336200000000, 0.0003908700000000, 0.0000686200000000 ] - [ -0.0021931100000000, -0.0014136200000000, 0.0003280800000000 ] - [ 0.0020549500000000, -0.0003109700000000, -0.0000036600000000 ] - [ -0.0008860600000000, 0.0002160900000000, -0.0004726200000000 ] - [ -0.0013643100000000, -0.0009636500000000, 0.0000306900000000 ] - [ 0.1355461400000000, 0.0859216800000000, 0.0531529600000000 ] - [ -0.0045341700000000, -0.0005590800000000, -0.0003906900000000 ] - [ -0.0074765800000000, 0.0021034800000000, 0.0006030000000000 ] - [ 0.0036447600000000, 0.0004233200000000, 0.0004955000000000 ] - [ -0.0024766800000000, -0.0002093400000000, -0.0003953000000000 ] - [ -0.0025652300000000, 0.0021034800000000, -0.0022070300000000 ] - [ 0.0190884200000000, -0.0037402000000000, 0.0113423000000000 ] - [ -0.0062899500000000, 0.0017747500000000, 0.0061934700000000 ] - [ -0.0038020000000000, 0.0003233100000000, -0.0006619000000000 ] - [ 0.0035219000000000, 0.0015877900000000, 0.0037931800000000 ] - [ -0.0027089400000000, -0.0005038900000000, -0.0080495700000000 ] - [ -0.0027172900000000, 0.0001172700000000, -0.0001427000000000 ] - [ 0.0010248400000000, -0.0002530700000000, 0.0007589000000000 ] - [ -0.0016876400000000, -0.0003925000000000, -0.0003299200000000 ] - [ 0.0008559600000000, -0.0011969900000000, -0.0007669200000000 ] - [ 0.0014856900000000, -0.0003541400000000, -0.0003976000000000 ] - [ -0.0020096800000000, -0.0004129000000000, -0.0002550700000000 ] - [ 0.0004299700000000, -0.0032611100000000, 0.0007014300000000 ] - [ 0.0003123000000000, -0.0085011300000000, 0.0016316600000000 ] - [ -0.0023823400000000, 0.0001163900000000, -0.0002003700000000 ] - [ 0.0012683800000000, 0.0037697200000000, 0.0001041300000000 ] - [ 0.0011198800000000, -0.0007539300000000, -0.0008719700000000 ] - [ -0.0017247900000000, 0.0001700300000000, -0.0005922800000000 ] - [ 0.0009677900000000, 0.0005832000000000, -0.0002093600000000 ] - [ 0.0200062700000000, 0.0099956900000000, -0.0004020200000000 ] - [ -0.0058720300000000, 0.0082266500000000, -0.0008715000000000 ] - [ -0.0036410000000000, -0.0002016200000000, 0.0001361000000000 ] - [ 0.0027541500000000, -0.0013312200000000, -0.0007478600000000 ] - [ -0.0000451000000000, 0.0010957400000000, 0.0004592500000000 ] - [ -0.0025467800000000, -0.0001033300000000, -0.0008380500000000 ]- atom: 61 displacement: [ -0.0099999906720485, 0.0000000000000000, -0.0000136586581441 ] forces: - [ 0.0015141000000000, 0.0006068900000000, 0.0013500700000000 ] - [ -0.0012747200000000, 0.0000710700000000, 0.0004635900000000 ] - [ 0.0003412200000000, -0.0018112800000000, -0.0018626000000000 ] - [ 0.0021256500000000, 0.0015360800000000, -0.0013298500000000 ] - [ -0.0015099800000000, 0.0002143000000000, 0.0004401800000000 ] - [ -0.0046234800000000, -0.0029144600000000, 0.0045578200000000 ] - [ 0.0035719300000000, 0.0038515800000000, -0.0007968900000000 ] - [ -0.0023178500000000, -0.0018228800000000, 0.0019495000000000 ] - [ -0.0013800000000000, 0.0003002000000000, -0.0001557900000000 ] - [ 0.0022157600000000, 0.0003411300000000, -0.0012080200000000 ] - [ -0.0006941900000000, -0.0014853700000000, -0.0008544500000000 ] - [ -0.0011485100000000, 0.0001040800000000, 0.0003661700000000 ] - [ 0.0031932400000000, -0.0052548800000000, -0.0015292100000000 ] - [ -0.0007158200000000, 0.0017417000000000, -0.0000349100000000 ] - [ -0.0013690600000000, -0.0001942800000000, 0.0002528800000000 ] - [ 0.0010618000000000, -0.0005186400000000, -0.0004416000000000 ] - [ -0.0003267300000000, 0.0003502300000000, -0.0000741100000000 ] - [ -0.0009262300000000, -0.0001660400000000, 0.0000470900000000 ] - [ -0.0190447100000000, -0.0209266300000000, 0.0065996300000000 ] - [ -0.0019811400000000, -0.0001496700000000, 0.0007066500000000 ] - [ -0.0052914000000000, 0.0049833800000000, -0.0001135300000000 ] - [ 0.0016540300000000, -0.0002706500000000, -0.0009264200000000 ] - [ -0.0011851900000000, 0.0000382600000000, 0.0002733200000000 ] - [ 0.0001661400000000, 0.0011241100000000, -0.0005105400000000 ] - [ 0.0013748200000000, 0.0001119600000000, 0.0020540000000000 ] - [ -0.0015837300000000, 0.0002856100000000, -0.0005821300000000 ] - [ -0.0030312700000000, -0.0015944000000000, -0.0071166900000000 ] - [ -0.0195216100000000, -0.0026413500000000, -0.0194927000000000 ] - [ -0.0021062900000000, 0.0004777400000000, -0.0005096100000000 ] - [ -0.0069735800000000, 0.0028609300000000, 0.0065918500000000 ] - [ 0.0013287900000000, 0.0002183000000000, -0.0005399800000000 ] - [ -0.0008704200000000, -0.0011473700000000, 0.0005154900000000 ] - [ -0.0012756900000000, -0.0006297000000000, -0.0006570600000000 ] - [ 0.0009760700000000, -0.0001542800000000, 0.0003282200000000 ] - [ -0.0002229200000000, -0.0002103400000000, -0.0006062500000000 ] - [ -0.0009048000000000, -0.0003725100000000, -0.0005991500000000 ] - [ 0.0024195300000000, -0.0014818600000000, 0.0007473600000000 ] - [ -0.0006841900000000, -0.0009846800000000, -0.0012571400000000 ] - [ -0.0012285000000000, 0.0005233200000000, -0.0005273200000000 ] - [ 0.0009859500000000, -0.0000413900000000, -0.0003882000000000 ] - [ -0.0000477400000000, -0.0003685500000000, 0.0002049700000000 ] - [ -0.0009701700000000, 0.0003842500000000, -0.0007617400000000 ] - [ -0.0045843300000000, 0.0056399700000000, 0.0065951600000000 ] - [ -0.0018339500000000, -0.0002994100000000, -0.0002799700000000 ] - [ -0.0103522300000000, -0.0069001400000000, -0.0077697500000000 ] - [ 0.0017164800000000, 0.0011607800000000, -0.0004075000000000 ] - [ -0.0016250200000000, -0.0001599800000000, -0.0006396400000000 ] - [ 0.0003421000000000, 0.0000385000000000, 0.0011072000000000 ] - [ 0.0029176600000000, 0.0010333200000000, -0.0004724400000000 ] - [ -0.0011460600000000, -0.0001040000000000, 0.0002788000000000 ] - [ -0.0020992000000000, -0.0023618600000000, 0.0002441500000000 ] - [ 0.0013958000000000, 0.0000979200000000, -0.0001772300000000 ] - [ -0.0005716200000000, 0.0003501000000000, -0.0002810800000000 ] - [ -0.0012241900000000, -0.0009188900000000, 0.0011352600000000 ] - [ 0.0017113600000000, -0.0003223600000000, -0.0002497300000000 ] - [ -0.0009910500000000, 0.0001533000000000, 0.0004521500000000 ] - [ -0.0009589200000000, 0.0009437300000000, -0.0000922100000000 ] - [ 0.0077317200000000, -0.0083298800000000, -0.0053338900000000 ] - [ -0.0015889300000000, -0.0003285100000000, -0.0001537100000000 ] - [ -0.0022201300000000, 0.0021933300000000, 0.0013723100000000 ] - [ 0.2166997600000000, 0.1227352200000000, 0.0772266200000000 ] - [ -0.0032573100000000, -0.0003286400000000, -0.0002336000000000 ] - [ -0.0032601900000000, -0.0005865100000000, -0.0005509000000000 ] - [ 0.0023876400000000, 0.0007865300000000, 0.0007696200000000 ] - [ -0.0016908500000000, 0.0003391400000000, -0.0016731800000000 ] - [ -0.0016910800000000, -0.0000110100000000, -0.0009494100000000 ] - [ 0.0027879800000000, -0.0019439900000000, -0.0000994700000000 ] - [ -0.0013992900000000, 0.0004426500000000, -0.0002861600000000 ] - [ -0.0005531000000000, -0.0000543300000000, 0.0000585400000000 ] - [ 0.0011957300000000, -0.0004647800000000, 0.0002369400000000 ] - [ -0.0008900000000000, 0.0002913400000000, -0.0003683300000000 ] - [ -0.0002437800000000, -0.0001206600000000, -0.0001626100000000 ] - [ 0.0022127600000000, 0.0000067300000000, 0.0012345000000000 ] - [ -0.0014801500000000, -0.0007703600000000, -0.0000848800000000 ] - [ -0.0004500300000000, 0.0001429900000000, -0.0004406400000000 ] - [ 0.0009810300000000, -0.0010520700000000, -0.0006012400000000 ] - [ -0.0014592300000000, -0.0007905300000000, -0.0005747600000000 ] - [ -0.0003143800000000, -0.0001179400000000, 0.0003327000000000 ] - [ 0.0061322900000000, -0.0021246400000000, 0.0005494700000000 ] - [ -0.0020089700000000, 0.0013173300000000, 0.0006682200000000 ] - [ -0.0028358100000000, 0.0001637200000000, -0.0017374200000000 ] - [ 0.0061324200000000, 0.0000460000000000, 0.0036101800000000 ] - [ -0.0028305800000000, 0.0015028400000000, -0.0015974200000000 ] - [ -0.0020087100000000, 0.0002727700000000, 0.0002565600000000 ] - [ -0.0079211300000000, -0.0035078900000000, -0.0056571400000000 ] - [ 0.0030610900000000, -0.0003576900000000, 0.0002581900000000 ] - [ 0.0049435900000000, 0.0039399200000000, 0.0050704100000000 ] - [ -0.0055254800000000, -0.0001362800000000, 0.0010798300000000 ] - [ 0.0030880600000000, -0.0011591800000000, 0.0010651800000000 ] - [ 0.0023769300000000, -0.0005014400000000, -0.0027003200000000 ] - [ -0.0041205700000000, -0.0007129600000000, 0.0007110600000000 ] - [ 0.0018787200000000, 0.0011327300000000, -0.0016456100000000 ] - [ 0.0014767000000000, -0.0008769300000000, 0.0003386400000000 ] - [ -0.0059717900000000, 0.0041107100000000, 0.0021853200000000 ] - [ 0.0021534300000000, 0.0013855100000000, 0.0009052200000000 ] - [ 0.0019142000000000, -0.0015714800000000, -0.0009535800000000 ] - [ -0.0048369000000000, 0.0014841700000000, 0.0015189400000000 ] - [ 0.0018362900000000, -0.0004072400000000, -0.0002478800000000 ] - [ 0.0020945900000000, 0.0014044400000000, -0.0005092400000000 ] - [ -0.0021572600000000, 0.0002930200000000, -0.0001716100000000 ] - [ 0.0007911500000000, -0.0002308900000000, 0.0002963900000000 ] - [ 0.0012618400000000, 0.0009496300000000, -0.0002084600000000 ] - [ -0.1307183800000000, -0.0805171200000000, -0.0495874600000000 ] - [ 0.0046322400000000, 0.0005406100000000, 0.0005668400000000 ] - [ 0.0075824600000000, -0.0021300800000000, -0.0004294900000000 ] - [ -0.0035384100000000, -0.0004370700000000, -0.0003176100000000 ] - [ 0.0025762200000000, 0.0001906800000000, 0.0005727200000000 ] - [ 0.0026540700000000, -0.0021168800000000, 0.0023834400000000 ] - [ -0.0193997200000000, 0.0034266700000000, -0.0116870500000000 ] - [ 0.0061110200000000, -0.0022319000000000, -0.0059332800000000 ] - [ 0.0036274700000000, -0.0007911200000000, 0.0009127900000000 ] - [ -0.0037265600000000, -0.0020568100000000, -0.0035394400000000 ] - [ 0.0025311200000000, 0.0000363300000000, 0.0082814600000000 ] - [ 0.0025383000000000, -0.0005840000000000, 0.0003885300000000 ] - [ -0.0008417200000000, -0.0002153500000000, -0.0010048500000000 ] - [ 0.0018668300000000, -0.0000718000000000, 0.0000833800000000 ] - [ -0.0006837200000000, 0.0007352900000000, 0.0005210400000000 ] - [ -0.0012976000000000, -0.0001067100000000, 0.0001435200000000 ] - [ 0.0021889700000000, -0.0000506300000000, 0.0000052600000000 ] - [ -0.0002570000000000, 0.0028117500000000, -0.0009544400000000 ] - [ -0.0001267700000000, 0.0089571000000000, -0.0018876900000000 ] - [ 0.0025610600000000, 0.0003472200000000, -0.0000485600000000 ] - [ -0.0011066900000000, -0.0033060800000000, -0.0003601300000000 ] - [ -0.0009311600000000, 0.0012165700000000, 0.0006341600000000 ] - [ 0.0019031100000000, 0.0002940000000000, 0.0003436900000000 ] - [ -0.0007982300000000, -0.0001141000000000, -0.0000361800000000 ] - [ -0.0206350200000000, -0.0102850100000000, 0.0010301200000000 ] - [ 0.0056885700000000, -0.0077324100000000, 0.0011244500000000 ] - [ 0.0034663800000000, 0.0006684900000000, 0.0001106800000000 ] - [ -0.0029476800000000, 0.0017911200000000, 0.0009847700000000 ] - [ -0.0001261900000000, -0.0006276000000000, -0.0002106100000000 ] - [ 0.0023688500000000, 0.0005691100000000, 0.0010904700000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010110100000000, 0.0003813300000000, 0.0011392400000000 ] - [ 0.0004047500000000, -0.0000726400000000, 0.0000539300000000 ] - [ 0.0001755600000000, 0.0007600400000000, 0.0013829800000000 ] - [ -0.0020845900000000, 0.0012646000000000, -0.0009969000000000 ] - [ 0.0004015000000000, -0.0000712200000000, 0.0000499800000000 ] - [ 0.0069107000000000, 0.0037152700000000, -0.0064185900000000 ] - [ -0.0010849500000000, 0.0018417500000000, -0.0027706300000000 ] - [ 0.0016841100000000, 0.0004274500000000, -0.0016938900000000 ] - [ -0.0001977200000000, -0.0001165900000000, -0.0001865300000000 ] - [ -0.0030669200000000, -0.0000947300000000, 0.0027494600000000 ] - [ 0.0004953200000000, -0.0001926500000000, 0.0003492900000000 ] - [ 0.0000706400000000, -0.0001445100000000, -0.0001329800000000 ] - [ -0.0013639900000000, 0.0070442100000000, 0.0007905700000000 ] - [ -0.0002624600000000, 0.0006344600000000, -0.0000537100000000 ] - [ 0.0006045400000000, 0.0005048000000000, -0.0000911600000000 ] - [ -0.0002122000000000, 0.0007812400000000, -0.0000576000000000 ] - [ -0.0001036200000000, 0.0004268300000000, -0.0000970300000000 ] - [ 0.0003622600000000, 0.0004101000000000, -0.0003415300000000 ] - [ 0.0223288900000000, 0.0096966800000000, -0.0048265000000000 ] - [ 0.0006388700000000, -0.0000600000000000, 0.0000118200000000 ] - [ -0.0039980900000000, -0.0004924500000000, 0.0006261700000000 ] - [ -0.0000516900000000, -0.0006343200000000, 0.0005735200000000 ] - [ 0.0003941800000000, -0.0000894600000000, 0.0000129100000000 ] - [ 0.0000675800000000, -0.0003030800000000, -0.0003463300000000 ] - [ -0.0003824600000000, -0.0010029700000000, -0.0003856700000000 ] - [ 0.0003825100000000, -0.0003205300000000, 0.0003960500000000 ] - [ -0.0013739100000000, -0.0010353400000000, -0.0034705200000000 ] - [ 0.0011191000000000, -0.0073527800000000, 0.0012508900000000 ] - [ 0.0006411300000000, -0.0004397900000000, 0.0005081400000000 ] - [ 0.0016137600000000, -0.0057437700000000, -0.0003369100000000 ] - [ 0.0004399200000000, 0.0021833200000000, 0.0004922900000000 ] - [ 0.0006401800000000, 0.0014243500000000, -0.0005493900000000 ] - [ 0.0004696300000000, 0.0005339800000000, 0.0000075100000000 ] - [ -0.0003835000000000, 0.0010821100000000, -0.0006176400000000 ] - [ 0.0002955200000000, 0.0006215300000000, -0.0000888100000000 ] - [ 0.0003640300000000, 0.0003935800000000, -0.0001486700000000 ] - [ -0.0029581600000000, 0.0040046400000000, -0.0004105200000000 ] - [ 0.0008337300000000, 0.0012057800000000, 0.0007829300000000 ] - [ 0.0002296200000000, 0.0001157700000000, -0.0001346100000000 ] - [ -0.0006076400000000, 0.0010585300000000, -0.0011004800000000 ] - [ 0.0000869200000000, 0.0004924000000000, -0.0003570800000000 ] - [ 0.0000269400000000, 0.0001665800000000, -0.0002700700000000 ] - [ -0.0059133200000000, -0.0017232700000000, 0.0024149100000000 ] - [ 0.0004573200000000, -0.0000721200000000, 0.0004120100000000 ] - [ 0.0077463700000000, -0.0001807500000000, 0.0086150200000000 ] - [ -0.0014225200000000, -0.0007402600000000, -0.0007244200000000 ] - [ 0.0003159400000000, -0.0000512900000000, 0.0003569100000000 ] - [ 0.0001134700000000, -0.0009379100000000, -0.0008433200000000 ] - [ -0.0013149100000000, 0.0031669900000000, 0.0018797500000000 ] - [ 0.0001830500000000, 0.0002803700000000, -0.0000104600000000 ] - [ 0.0011923400000000, 0.0014217200000000, -0.0000106900000000 ] - [ -0.0000634500000000, 0.0015384000000000, -0.0010347500000000 ] - [ 0.0001329700000000, 0.0001905500000000, -0.0000628900000000 ] - [ 0.0013326400000000, 0.0009139300000000, -0.0015236400000000 ] - [ 0.0002312100000000, -0.0006200900000000, -0.0009830100000000 ] - [ 0.0005255400000000, -0.0003603400000000, -0.0004500700000000 ] - [ -0.0001378800000000, -0.0000546100000000, -0.0001753600000000 ] - [ 0.0016936500000000, 0.0258299700000000, 0.0218616900000000 ] - [ 0.0007492500000000, -0.0002825100000000, 0.0001066300000000 ] - [ 0.0001121000000000, -0.0006311500000000, 0.0003919200000000 ] - [ -0.1268126600000000, -0.1679349100000000, -0.0405577700000000 ] - [ 0.0006963400000000, -0.0009734200000000, 0.0004750800000000 ] - [ 0.0004427100000000, -0.0009692300000000, 0.0005184500000000 ] - [ -0.0006708900000000, -0.0011364700000000, -0.0005064700000000 ] - [ 0.0001229600000000, -0.0003020700000000, 0.0001922200000000 ] - [ -0.0002222100000000, -0.0003025900000000, -0.0001908000000000 ] - [ -0.0020518100000000, 0.0035199700000000, -0.0000461900000000 ] - [ 0.0003255900000000, 0.0003578500000000, 0.0001430200000000 ] - [ -0.0001717300000000, 0.0013033000000000, 0.0003299500000000 ] - [ -0.0005787000000000, 0.0010838900000000, 0.0000050500000000 ] - [ 0.0001749200000000, 0.0002467500000000, 0.0000680200000000 ] - [ -0.0002360200000000, 0.0007634600000000, -0.0000591700000000 ] - [ -0.0001192100000000, 0.0012578000000000, -0.0011132100000000 ] - [ 0.0006542300000000, 0.0004083200000000, -0.0000708300000000 ] - [ -0.0002596800000000, 0.0004954000000000, -0.0003718200000000 ] - [ 0.0009246100000000, 0.0045080600000000, 0.0023907400000000 ] - [ 0.0006732200000000, 0.0003275800000000, 0.0002451900000000 ] - [ -0.0000006000000000, 0.0006227700000000, -0.0003077100000000 ] - [ 0.0001402300000000, -0.0014404200000000, 0.0052077800000000 ] - [ 0.0003865000000000, -0.0011061500000000, -0.0002162400000000 ] - [ 0.0016137300000000, -0.0006760500000000, 0.0011782700000000 ] - [ -0.0020005800000000, -0.0014409500000000, -0.0082916900000000 ] - [ 0.0002708800000000, -0.0006729600000000, 0.0000048800000000 ] - [ 0.0014289100000000, -0.0011013900000000, -0.0001519800000000 ] - [ 0.0044526900000000, -0.0008699700000000, -0.0052430900000000 ] - [ -0.0004800000000000, 0.0000863500000000, -0.0000092100000000 ] - [ -0.0030440200000000, -0.0020114800000000, -0.0035151500000000 ] - [ 0.0037458200000000, -0.0018632200000000, 0.0032473000000000 ] - [ -0.0003619700000000, 0.0000803700000000, 0.0000345600000000 ] - [ -0.0027032300000000, 0.0022968100000000, 0.0035031400000000 ] - [ -0.0005412500000000, -0.0016246400000000, 0.0024601400000000 ] - [ -0.0012205600000000, -0.0005949600000000, 0.0009849300000000 ] - [ 0.0001350900000000, -0.0001424900000000, 0.0000490100000000 ] - [ 0.0095200700000000, -0.0115861100000000, -0.0072758200000000 ] - [ -0.0015919500000000, -0.0002364100000000, -0.0009554900000000 ] - [ -0.0002109900000000, -0.0000594900000000, -0.0000965500000000 ] - [ 0.0015789100000000, -0.0064450900000000, -0.0013051400000000 ] - [ -0.0004454000000000, -0.0008734500000000, -0.0004891300000000 ] - [ -0.0009267900000000, -0.0014355900000000, 0.0000226000000000 ] - [ 0.0003905700000000, -0.0019388700000000, 0.0003905800000000 ] - [ -0.0002998800000000, -0.0005371200000000, -0.0002289000000000 ] - [ -0.0006740300000000, -0.0013214300000000, 0.0004191200000000 ] - [ 0.0874584200000000, 0.1085253900000000, 0.0410087500000000 ] - [ -0.0013533100000000, 0.0004999000000000, -0.0001043900000000 ] - [ 0.0001897300000000, 0.0036715800000000, -0.0030220800000000 ] - [ 0.0009096200000000, 0.0020010800000000, 0.0006349200000000 ] - [ -0.0004875000000000, 0.0005269100000000, 0.0001786800000000 ] - [ 0.0007947400000000, -0.0000633100000000, 0.0007849600000000 ] - [ -0.0025056100000000, 0.0165338100000000, -0.0074001800000000 ] - [ -0.0034299800000000, 0.0062919500000000, 0.0032637100000000 ] - [ -0.0006816900000000, 0.0008074400000000, 0.0001283200000000 ] - [ 0.0005148000000000, 0.0048747200000000, 0.0009296500000000 ] - [ -0.0007451800000000, 0.0014644500000000, -0.0015897600000000 ] - [ -0.0007682100000000, 0.0004667000000000, 0.0003324300000000 ] - [ 0.0004989900000000, -0.0020653600000000, 0.0000592000000000 ] - [ -0.0004722900000000, -0.0007646200000000, -0.0001635300000000 ] - [ 0.0001478500000000, -0.0021169400000000, -0.0005490800000000 ] - [ 0.0004507300000000, -0.0041264500000000, 0.0003432700000000 ] - [ -0.0006756100000000, -0.0008597900000000, -0.0001432800000000 ] - [ -0.0000642800000000, -0.0058901300000000, 0.0004425100000000 ] - [ -0.0017666900000000, -0.0082189800000000, 0.0014836000000000 ] - [ -0.0005960400000000, -0.0001594000000000, -0.0003239000000000 ] - [ 0.0025747500000000, -0.0034636700000000, 0.0005988900000000 ] - [ -0.0005647900000000, -0.0003718200000000, -0.0017519600000000 ] - [ -0.0004212400000000, 0.0000487600000000, -0.0002180100000000 ] - [ 0.0012047100000000, -0.0007875800000000, -0.0001444300000000 ] - [ 0.0083403600000000, 0.0190745300000000, -0.0020127500000000 ] - [ 0.0032456200000000, 0.0025407600000000, 0.0015250000000000 ] - [ -0.0015801900000000, 0.0006273000000000, -0.0002712000000000 ] - [ -0.0005738200000000, 0.0011354300000000, -0.0005535300000000 ] - [ 0.0005933000000000, 0.0008577200000000, 0.0003944600000000 ] - [ -0.0007637500000000, 0.0004857100000000, -0.0002421200000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011434900000000, -0.0005596800000000, -0.0009176400000000 ] - [ -0.0002766800000000, -0.0001167700000000, 0.0001664200000000 ] - [ -0.0000416500000000, -0.0009498300000000, -0.0011726800000000 ] - [ 0.0022338500000000, -0.0014485600000000, 0.0012274700000000 ] - [ -0.0002763500000000, -0.0001164900000000, 0.0001714800000000 ] - [ -0.0068531800000000, -0.0039470700000000, 0.0067087000000000 ] - [ 0.0009502600000000, -0.0020402800000000, 0.0025340300000000 ] - [ -0.0018162200000000, -0.0006226400000000, 0.0014744800000000 ] - [ 0.0000662700000000, -0.0000762900000000, -0.0000328300000000 ] - [ 0.0029260700000000, -0.0000988800000000, -0.0029584100000000 ] - [ -0.0006272700000000, -0.0000097800000000, -0.0005702700000000 ] - [ -0.0002048400000000, -0.0000490500000000, -0.0000853300000000 ] - [ 0.0012406500000000, -0.0069012700000000, -0.0010178600000000 ] - [ 0.0001333100000000, -0.0004327300000000, -0.0001668500000000 ] - [ -0.0007433200000000, -0.0003144700000000, -0.0001284900000000 ] - [ 0.0000824400000000, -0.0005850700000000, -0.0001599800000000 ] - [ -0.0000278800000000, -0.0002330500000000, -0.0001217200000000 ] - [ -0.0004975000000000, -0.0002191800000000, 0.0001242400000000 ] - [ -0.0220037500000000, -0.0095067500000000, 0.0050015000000000 ] - [ -0.0005121800000000, 0.0002486700000000, 0.0002096200000000 ] - [ 0.0041392000000000, 0.0006668300000000, -0.0004185500000000 ] - [ 0.0001889800000000, 0.0008188400000000, -0.0003554900000000 ] - [ -0.0002661900000000, 0.0002785200000000, 0.0002072900000000 ] - [ 0.0000611400000000, 0.0004882500000000, 0.0005732800000000 ] - [ 0.0004058200000000, 0.0009650200000000, 0.0008645500000000 ] - [ -0.0003627200000000, 0.0002843200000000, 0.0000764400000000 ] - [ 0.0014219500000000, 0.0010202800000000, 0.0040006800000000 ] - [ -0.0012441700000000, 0.0072750200000000, -0.0008941200000000 ] - [ -0.0006235600000000, 0.0004046500000000, -0.0000344800000000 ] - [ -0.0015624700000000, 0.0057480100000000, 0.0007967100000000 ] - [ -0.0004688100000000, -0.0022315700000000, -0.0009787300000000 ] - [ -0.0006629900000000, -0.0014620300000000, 0.0000753100000000 ] - [ -0.0004983800000000, -0.0005740900000000, -0.0004856800000000 ] - [ 0.0003629200000000, -0.0011213300000000, 0.0001514000000000 ] - [ -0.0003163500000000, -0.0006591600000000, -0.0003833500000000 ] - [ -0.0003915700000000, -0.0004329000000000, -0.0003268300000000 ] - [ 0.0029305800000000, -0.0039725500000000, -0.0000659700000000 ] - [ -0.0008536300000000, -0.0011739500000000, -0.0012566500000000 ] - [ -0.0002566800000000, -0.0000802300000000, -0.0003410800000000 ] - [ 0.0005857300000000, -0.0010236200000000, 0.0006251900000000 ] - [ -0.0001099700000000, -0.0004566100000000, -0.0001164700000000 ] - [ -0.0000520000000000, -0.0001314900000000, -0.0002052400000000 ] - [ 0.0059437900000000, 0.0017976600000000, -0.0019329000000000 ] - [ -0.0004380600000000, 0.0001098100000000, 0.0000619400000000 ] - [ -0.0077997500000000, 0.0002364200000000, -0.0082234300000000 ] - [ 0.0014548100000000, 0.0007871600000000, 0.0011991200000000 ] - [ -0.0002976300000000, 0.0000891200000000, 0.0001160500000000 ] - [ -0.0000869400000000, 0.0009837000000000, 0.0013349100000000 ] - [ 0.0013401100000000, -0.0031849200000000, -0.0019170900000000 ] - [ -0.0001853400000000, -0.0002786500000000, 0.0000105000000000 ] - [ -0.0011986300000000, -0.0014265200000000, 0.0000078000000000 ] - [ 0.0000669100000000, -0.0015331000000000, 0.0010369600000000 ] - [ -0.0001333700000000, -0.0001863900000000, 0.0000612900000000 ] - [ -0.0013440800000000, -0.0009180300000000, 0.0015371200000000 ] - [ -0.0002286300000000, 0.0006142000000000, 0.0009825200000000 ] - [ -0.0005263200000000, 0.0003579800000000, 0.0004491800000000 ] - [ 0.0001409200000000, 0.0000487500000000, 0.0001753500000000 ] - [ -0.0015888800000000, -0.0255457900000000, -0.0215426400000000 ] - [ -0.0007534100000000, 0.0002776800000000, -0.0001061300000000 ] - [ -0.0001122000000000, 0.0006288700000000, -0.0003953000000000 ] - [ 0.1233227100000000, 0.1666275800000000, 0.0376731500000000 ] - [ -0.0006399300000000, 0.0011367200000000, -0.0004181900000000 ] - [ -0.0003765100000000, 0.0011409200000000, -0.0004669000000000 ] - [ 0.0007407900000000, 0.0013034400000000, 0.0005651100000000 ] - [ -0.0000636100000000, 0.0004710700000000, -0.0001509300000000 ] - [ 0.0002957100000000, 0.0004705200000000, 0.0002477000000000 ] - [ 0.0019994200000000, -0.0033654900000000, -0.0000069100000000 ] - [ -0.0003955600000000, -0.0001909300000000, -0.0001955700000000 ] - [ 0.0000976300000000, -0.0011416500000000, -0.0003875000000000 ] - [ 0.0005145300000000, -0.0009180900000000, -0.0000535800000000 ] - [ -0.0002438800000000, -0.0000798400000000, -0.0001204800000000 ] - [ 0.0001661300000000, -0.0005982300000000, 0.0000077200000000 ] - [ 0.0000535100000000, -0.0014276500000000, 0.0010605100000000 ] - [ -0.0007239500000000, -0.0005768800000000, 0.0000184700000000 ] - [ 0.0001883800000000, -0.0006662600000000, 0.0003177800000000 ] - [ -0.0009832300000000, -0.0046577500000000, -0.0024308300000000 ] - [ -0.0007439100000000, -0.0004976200000000, -0.0002973300000000 ] - [ -0.0000738600000000, -0.0007972900000000, 0.0002579600000000 ] - [ -0.0000738400000000, 0.0013217500000000, -0.0051482200000000 ] - [ -0.0003228700000000, 0.0009413000000000, 0.0002691700000000 ] - [ -0.0015562900000000, 0.0005143700000000, -0.0011360100000000 ] - [ 0.0020911200000000, 0.0013212100000000, 0.0083779300000000 ] - [ -0.0002179600000000, 0.0005174200000000, 0.0000405800000000 ] - [ -0.0013712200000000, 0.0009461300000000, 0.0002067800000000 ] - [ -0.0043883400000000, 0.0008263500000000, 0.0054523700000000 ] - [ 0.0005860600000000, -0.0000750900000000, 0.0001885500000000 ] - [ 0.0031526100000000, 0.0020326400000000, 0.0037166800000000 ] - [ -0.0036635200000000, 0.0018630400000000, -0.0030805800000000 ] - [ 0.0004724600000000, -0.0000753000000000, 0.0001481500000000 ] - [ 0.0028228300000000, -0.0023095100000000, -0.0033566800000000 ] - [ 0.0004353800000000, 0.0016468000000000, -0.0026356200000000 ] - [ 0.0011221900000000, 0.0006133100000000, -0.0011640800000000 ] - [ -0.0002330900000000, 0.0001635400000000, -0.0002252300000000 ] - [ -0.0096042100000000, 0.0115858900000000, 0.0070891900000000 ] - [ 0.0014947400000000, 0.0002616100000000, 0.0007756800000000 ] - [ 0.0001178100000000, 0.0000802100000000, -0.0000797900000000 ] - [ -0.0016918400000000, 0.0064661600000000, 0.0011492500000000 ] - [ 0.0003474500000000, 0.0008551200000000, 0.0003098000000000 ] - [ 0.0008384200000000, 0.0014252200000000, -0.0001978100000000 ] - [ -0.0004957700000000, 0.0019220100000000, -0.0005777300000000 ] - [ 0.0001991800000000, 0.0005189300000000, 0.0000496900000000 ] - [ 0.0005820200000000, 0.0013130000000000, -0.0006016800000000 ] - [ -0.0829889600000000, -0.1063549500000000, -0.0385723400000000 ] - [ 0.0014655200000000, -0.0005099400000000, 0.0002833200000000 ] - [ -0.0001052200000000, -0.0036942200000000, 0.0032088600000000 ] - [ -0.0008154800000000, -0.0020132700000000, -0.0004597100000000 ] - [ 0.0005936000000000, -0.0005367100000000, 0.0000029100000000 ] - [ -0.0007108800000000, 0.0000652400000000, -0.0006237200000000 ] - [ 0.0022708900000000, -0.0171923400000000, 0.0076146700000000 ] - [ 0.0032691000000000, -0.0067429000000000, -0.0030291400000000 ] - [ 0.0005079100000000, -0.0012746100000000, 0.0001204400000000 ] - [ -0.0006948200000000, -0.0053398900000000, -0.0006816000000000 ] - [ 0.0005806000000000, -0.0019212100000000, 0.0018894700000000 ] - [ 0.0005958700000000, -0.0009312300000000, -0.0000877500000000 ] - [ -0.0003269700000000, 0.0015992700000000, -0.0003050400000000 ] - [ 0.0006541100000000, 0.0003018900000000, -0.0000824700000000 ] - [ 0.0000318300000000, 0.0016561200000000, 0.0003085800000000 ] - [ -0.0002904100000000, 0.0036646800000000, -0.0005950800000000 ] - [ 0.0008601400000000, 0.0003975100000000, -0.0001047400000000 ] - [ 0.0002538500000000, 0.0054610900000000, -0.0007004100000000 ] - [ 0.0019349700000000, 0.0086949300000000, -0.0017269900000000 ] - [ 0.0007775800000000, 0.0006264200000000, 0.0000772000000000 ] - [ -0.0023865700000000, 0.0039439300000000, -0.0008376700000000 ] - [ 0.0007345300000000, 0.0008422700000000, 0.0014988600000000 ] - [ 0.0006027200000000, 0.0004173900000000, -0.0000294000000000 ] - [ -0.0010243300000000, 0.0012563900000000, -0.0001087200000000 ] - [ -0.0093554300000000, -0.0194074500000000, 0.0027301100000000 ] - [ -0.0034120600000000, -0.0021371100000000, -0.0012827200000000 ] - [ 0.0014155000000000, -0.0001703000000000, 0.0005211900000000 ] - [ 0.0003902000000000, -0.0006906900000000, 0.0007857800000000 ] - [ -0.0007711900000000, -0.0004004700000000, -0.0001469800000000 ] - [ 0.0005900200000000, -0.0000275300000000, 0.0004931700000000 ]- atom: 61 displacement: [ -0.0010555777576904, 0.0000000000000000, 0.0099441317166191 ] forces: - [ -0.0018740900000000, 0.0012763200000000, 0.0011250700000000 ] - [ 0.0001738200000000, 0.0000083200000000, 0.0001309200000000 ] - [ 0.0007148600000000, 0.0010672100000000, 0.0003613100000000 ] - [ 0.0017413500000000, -0.0022118200000000, 0.0000869100000000 ] - [ 0.0004400100000000, -0.0002950200000000, -0.0000228800000000 ] - [ -0.0029496300000000, -0.0014485800000000, 0.0029666900000000 ] - [ -0.0010795000000000, -0.0065420700000000, 0.0009965100000000 ] - [ -0.0007875900000000, -0.0006773500000000, 0.0004861600000000 ] - [ 0.0004664100000000, -0.0002300900000000, -0.0002810100000000 ] - [ -0.0015676900000000, 0.0009157700000000, 0.0017079800000000 ] - [ 0.0005922600000000, 0.0008284500000000, 0.0000497800000000 ] - [ -0.0000594300000000, -0.0001862200000000, 0.0000156300000000 ] - [ 0.0012044700000000, -0.0031427200000000, -0.0022742300000000 ] - [ 0.0004766500000000, -0.0005998200000000, -0.0010228800000000 ] - [ 0.0000104900000000, 0.0000015700000000, -0.0006004400000000 ] - [ -0.0007742200000000, 0.0010912900000000, 0.0012665800000000 ] - [ -0.0003130800000000, 0.0001320900000000, 0.0005659700000000 ] - [ -0.0000494100000000, 0.0002005600000000, 0.0003014700000000 ] - [ -0.0113749200000000, -0.0089939400000000, -0.0048849100000000 ] - [ 0.0003222700000000, 0.0001640800000000, -0.0002996900000000 ] - [ 0.0040746500000000, -0.0016076700000000, -0.0049344400000000 ] - [ -0.0007527900000000, 0.0002825500000000, 0.0020623900000000 ] - [ 0.0003423500000000, 0.0001409900000000, 0.0003898900000000 ] - [ -0.0009122800000000, -0.0006570400000000, 0.0026306000000000 ] - [ -0.0007677700000000, -0.0000507200000000, 0.0016816400000000 ] - [ 0.0004603300000000, -0.0001120500000000, 0.0005849800000000 ] - [ 0.0045585700000000, 0.0022457800000000, 0.0118508300000000 ] - [ 0.0177800700000000, 0.0018165100000000, 0.0064668200000000 ] - [ 0.0001958100000000, 0.0000466000000000, 0.0001487200000000 ] - [ -0.0072272700000000, 0.0025912600000000, 0.0005270300000000 ] - [ -0.0001456800000000, -0.0006394900000000, -0.0013806600000000 ] - [ -0.0004842800000000, -0.0004322700000000, -0.0005931000000000 ] - [ 0.0001649000000000, 0.0000600200000000, -0.0004403500000000 ] - [ -0.0003879600000000, -0.0002355800000000, 0.0006662800000000 ] - [ 0.0004287000000000, 0.0000622600000000, 0.0003062800000000 ] - [ 0.0000385800000000, -0.0000752000000000, 0.0000113700000000 ] - [ -0.0018971800000000, 0.0011632900000000, -0.0016209000000000 ] - [ 0.0002273300000000, -0.0002357200000000, -0.0012934100000000 ] - [ -0.0000984700000000, 0.0000193300000000, -0.0004351900000000 ] - [ 0.0002472200000000, -0.0007025900000000, 0.0013397400000000 ] - [ -0.0000111800000000, 0.0000952100000000, 0.0005810500000000 ] - [ 0.0004313900000000, -0.0002662200000000, 0.0001166500000000 ] - [ -0.0052152400000000, 0.0021442600000000, -0.0017036900000000 ] - [ 0.0000733200000000, 0.0000800100000000, -0.0000997800000000 ] - [ 0.0049207500000000, 0.0060959500000000, -0.0037146900000000 ] - [ 0.0014106900000000, -0.0003401800000000, 0.0028114100000000 ] - [ 0.0005783500000000, 0.0001044800000000, 0.0008543100000000 ] - [ -0.0003495100000000, -0.0002122500000000, 0.0032878800000000 ] - [ 0.0004626000000000, 0.0025859800000000, -0.0019784500000000 ] - [ -0.0000092200000000, 0.0001405100000000, -0.0003256800000000 ] - [ 0.0009351800000000, 0.0012048200000000, -0.0006849500000000 ] - [ -0.0005425500000000, -0.0026652400000000, 0.0022261300000000 ] - [ 0.0001873900000000, -0.0002794800000000, 0.0003636300000000 ] - [ -0.0006157900000000, -0.0004401500000000, 0.0009547900000000 ] - [ -0.0011603000000000, 0.0001418200000000, 0.0017745500000000 ] - [ -0.0001134900000000, 0.0002105300000000, 0.0004262100000000 ] - [ 0.0009700200000000, -0.0010646300000000, 0.0003053800000000 ] - [ 0.0019925700000000, 0.0204676100000000, 0.0057469100000000 ] - [ 0.0004572400000000, 0.0000098500000000, -0.0005036900000000 ] - [ -0.0001961400000000, 0.0005490600000000, -0.0009443100000000 ] - [ -0.0546103200000000, -0.0258475000000000, -0.1265935900000000 ] - [ 0.0002539400000000, 0.0005297800000000, -0.0013786800000000 ] - [ -0.0000589800000000, 0.0004553100000000, -0.0014098700000000 ] - [ -0.0004539000000000, -0.0003699800000000, 0.0031341000000000 ] - [ 0.0008162600000000, -0.0001064600000000, 0.0014316400000000 ] - [ 0.0015324900000000, 0.0002424900000000, 0.0015059300000000 ] - [ 0.0003457200000000, -0.0001154200000000, -0.0015658700000000 ] - [ 0.0000787100000000, -0.0000465800000000, -0.0003563800000000 ] - [ -0.0001710000000000, -0.0002871000000000, -0.0009096100000000 ] - [ -0.0001648400000000, -0.0000066100000000, 0.0011648500000000 ] - [ 0.0002140800000000, 0.0000115800000000, 0.0003488700000000 ] - [ 0.0000777600000000, 0.0000951600000000, 0.0005689700000000 ] - [ -0.0010425300000000, -0.0011518400000000, 0.0003641200000000 ] - [ -0.0001318900000000, -0.0002021900000000, 0.0000669100000000 ] - [ 0.0003330800000000, -0.0004010000000000, -0.0000247000000000 ] - [ 0.0006365300000000, 0.0022063200000000, 0.0016742900000000 ] - [ 0.0003584900000000, 0.0001104000000000, 0.0000040500000000 ] - [ -0.0004190600000000, -0.0003673000000000, 0.0001959700000000 ] - [ -0.0028958200000000, 0.0079276900000000, 0.0108794600000000 ] - [ -0.0004151800000000, 0.0002477600000000, 0.0004230800000000 ] - [ 0.0013387400000000, -0.0000397200000000, 0.0003227300000000 ] - [ 0.0001796300000000, -0.0052601700000000, 0.0113607800000000 ] - [ 0.0014741200000000, -0.0010638900000000, 0.0003343600000000 ] - [ -0.0008242900000000, 0.0001949700000000, 0.0003743900000000 ] - [ 0.0062032900000000, -0.0070108500000000, 0.0007479500000000 ] - [ 0.0002181000000000, -0.0001255400000000, 0.0003283100000000 ] - [ -0.0022904100000000, -0.0018740200000000, -0.0005103600000000 ] - [ -0.0047552900000000, 0.0050850000000000, -0.0041489000000000 ] - [ -0.0011285100000000, 0.0005070500000000, -0.0004507300000000 ] - [ 0.0015123400000000, -0.0007629000000000, -0.0022575300000000 ] - [ 0.0020330500000000, 0.0023948300000000, -0.0034551500000000 ] - [ 0.0003349400000000, 0.0002765400000000, -0.0008777300000000 ] - [ -0.0010802400000000, 0.0007803400000000, -0.0000090200000000 ] - [ 0.0053690100000000, -0.0063972300000000, -0.0041421500000000 ] - [ -0.0009139000000000, -0.0006321100000000, 0.0005999000000000 ] - [ 0.0003189800000000, 0.0001279300000000, -0.0001146400000000 ] - [ -0.0013713000000000, -0.0004259200000000, 0.0039585800000000 ] - [ -0.0001507700000000, 0.0001951400000000, 0.0011206300000000 ] - [ -0.0003828000000000, -0.0004829800000000, 0.0009415900000000 ] - [ 0.0014106200000000, 0.0008537600000000, -0.0027663000000000 ] - [ -0.0003506800000000, 0.0000398600000000, -0.0010393200000000 ] - [ 0.0000531400000000, 0.0003912000000000, -0.0009153000000000 ] - [ 0.0381265600000000, 0.0310951800000000, 0.0570217300000000 ] - [ -0.0005027500000000, -0.0000094700000000, 0.0008051700000000 ] - [ 0.0014292700000000, -0.0034929000000000, 0.0068013400000000 ] - [ 0.0015663900000000, -0.0000287200000000, -0.0033458700000000 ] - [ -0.0006144900000000, -0.0004171800000000, -0.0007115700000000 ] - [ -0.0033520400000000, 0.0031546700000000, -0.0045014600000000 ] - [ 0.0117072000000000, -0.0104798700000000, 0.0284419900000000 ] - [ 0.0032924400000000, -0.0006829400000000, -0.0005558500000000 ] - [ -0.0011173400000000, -0.0001552200000000, 0.0006493700000000 ] - [ 0.0037342100000000, -0.0023623300000000, -0.0067933500000000 ] - [ -0.0029493400000000, -0.0011369300000000, -0.0051380700000000 ] - [ -0.0003574100000000, -0.0004677200000000, -0.0007923900000000 ] - [ 0.0007638600000000, -0.0006526600000000, -0.0011893300000000 ] - [ -0.0001808200000000, -0.0001933100000000, -0.0003823600000000 ] - [ -0.0001260500000000, -0.0005485800000000, -0.0006317800000000 ] - [ -0.0010359900000000, 0.0005229500000000, 0.0009044700000000 ] - [ -0.0001084400000000, -0.0000990400000000, 0.0000555000000000 ] - [ 0.0011555700000000, 0.0010738400000000, -0.0000066400000000 ] - [ 0.0004809900000000, 0.0030719300000000, 0.0018676000000000 ] - [ -0.0001059300000000, 0.0003751800000000, 0.0004261000000000 ] - [ -0.0006601800000000, 0.0030510300000000, 0.0029145200000000 ] - [ -0.0002544400000000, -0.0001100400000000, -0.0022310800000000 ] - [ -0.0003610500000000, 0.0002543200000000, -0.0006987800000000 ] - [ 0.0008652800000000, 0.0002696400000000, -0.0020948600000000 ] - [ -0.0045533800000000, -0.0064858500000000, 0.0156348100000000 ] - [ -0.0029655700000000, 0.0034644800000000, 0.0050454100000000 ] - [ 0.0001120100000000, 0.0001639800000000, 0.0010082700000000 ] - [ -0.0001964800000000, -0.0027119500000000, -0.0064124400000000 ] - [ 0.0004365500000000, 0.0004326400000000, -0.0024231000000000 ] - [ -0.0010739100000000, -0.0001911400000000, -0.0007300900000000 ]- atom: 61 displacement: [ 0.0010555777576904, 0.0000000000000000, -0.0099441317166191 ] forces: - [ 0.0020246700000000, -0.0014736400000000, -0.0008957100000000 ] - [ -0.0000494400000000, -0.0001988300000000, 0.0000921200000000 ] - [ -0.0005897000000000, -0.0012705500000000, -0.0001402600000000 ] - [ -0.0015982100000000, 0.0020242900000000, 0.0001197600000000 ] - [ -0.0003140300000000, 0.0001045700000000, 0.0002430700000000 ] - [ 0.0030969000000000, 0.0012595000000000, -0.0027610800000000 ] - [ 0.0009735200000000, 0.0064161900000000, -0.0012102900000000 ] - [ 0.0006410100000000, 0.0004753200000000, -0.0006896900000000 ] - [ -0.0006057300000000, 0.0000404000000000, 0.0000653600000000 ] - [ 0.0014540600000000, -0.0011051300000000, -0.0019442000000000 ] - [ -0.0007270100000000, -0.0010239100000000, -0.0002743600000000 ] - [ -0.0000763200000000, -0.0000034800000000, -0.0002348500000000 ] - [ -0.0013259100000000, 0.0033309700000000, 0.0020573100000000 ] - [ -0.0006115600000000, 0.0007966100000000, 0.0008042300000000 ] - [ -0.0001461900000000, 0.0001893300000000, 0.0003842700000000 ] - [ 0.0006483000000000, -0.0009124800000000, -0.0014907400000000 ] - [ 0.0001824000000000, 0.0000587400000000, -0.0007862800000000 ] - [ -0.0000856600000000, -0.0000105800000000, -0.0005217300000000 ] - [ 0.0114250600000000, 0.0091093000000000, 0.0051807400000000 ] - [ -0.0002005700000000, 0.0000261600000000, 0.0005229200000000 ] - [ -0.0039562800000000, 0.0018147800000000, 0.0052043900000000 ] - [ 0.0008950000000000, -0.0000890800000000, -0.0018515200000000 ] - [ -0.0002165100000000, 0.0000508900000000, -0.0001698600000000 ] - [ 0.0010452900000000, 0.0008609200000000, -0.0024267000000000 ] - [ 0.0008068200000000, 0.0000154800000000, -0.0011953000000000 ] - [ -0.0004441000000000, 0.0000770100000000, -0.0001117500000000 ] - [ -0.0045686400000000, -0.0023145900000000, -0.0114931600000000 ] - [ -0.0176744400000000, -0.0018464500000000, -0.0060421600000000 ] - [ -0.0001809500000000, -0.0000816300000000, 0.0003219800000000 ] - [ 0.0072230700000000, -0.0026288700000000, -0.0000490000000000 ] - [ 0.0001299600000000, 0.0006092700000000, 0.0009124000000000 ] - [ 0.0004554600000000, 0.0003871900000000, 0.0001248600000000 ] - [ -0.0001941500000000, -0.0000991800000000, -0.0000348700000000 ] - [ 0.0003663700000000, 0.0001969700000000, -0.0011461800000000 ] - [ -0.0004542100000000, -0.0001005000000000, -0.0007854600000000 ] - [ -0.0000661300000000, 0.0000374800000000, -0.0004894100000000 ] - [ 0.0018862400000000, -0.0011363700000000, 0.0011524300000000 ] - [ -0.0002567200000000, 0.0002671300000000, 0.0008118600000000 ] - [ 0.0000703200000000, 0.0000191300000000, -0.0000408600000000 ] - [ -0.0002683600000000, 0.0007436000000000, -0.0018205800000000 ] - [ -0.0000114100000000, -0.0000615100000000, -0.0010529300000000 ] - [ -0.0004623700000000, 0.0003068300000000, -0.0005939500000000 ] - [ 0.0052447500000000, -0.0020934100000000, 0.0022267800000000 ] - [ -0.0000574600000000, -0.0000446300000000, 0.0005752500000000 ] - [ -0.0049337200000000, -0.0061110800000000, 0.0042224200000000 ] - [ -0.0013739800000000, 0.0003821500000000, -0.0023376800000000 ] - [ -0.0005617400000000, -0.0000689400000000, -0.0003835600000000 ] - [ 0.0003664500000000, 0.0002470100000000, -0.0028291600000000 ] - [ -0.0004544300000000, -0.0025845100000000, 0.0019960200000000 ] - [ 0.0000036300000000, -0.0001417000000000, 0.0003282000000000 ] - [ -0.0009449300000000, -0.0012158900000000, 0.0006902100000000 ] - [ 0.0005502700000000, 0.0026527400000000, -0.0022247900000000 ] - [ -0.0001895400000000, 0.0002804000000000, -0.0003650100000000 ] - [ 0.0006145900000000, 0.0004382800000000, -0.0009582600000000 ] - [ 0.0011742400000000, -0.0001382100000000, -0.0017798200000000 ] - [ 0.0001081300000000, -0.0002085500000000, -0.0004218600000000 ] - [ -0.0009830700000000, 0.0010780100000000, -0.0003048300000000 ] - [ -0.0019379100000000, -0.0203945000000000, -0.0058302800000000 ] - [ -0.0004646400000000, -0.0000105100000000, 0.0005024400000000 ] - [ 0.0001899700000000, -0.0005443600000000, 0.0009513900000000 ] - [ 0.0555426600000000, 0.0255149100000000, 0.1285534800000000 ] - [ -0.0002024800000000, -0.0003633100000000, 0.0014273400000000 ] - [ 0.0001168300000000, -0.0002915300000000, 0.0014633500000000 ] - [ 0.0005351000000000, 0.0005468500000000, -0.0030888300000000 ] - [ -0.0007548700000000, 0.0002751600000000, -0.0013869400000000 ] - [ -0.0014841900000000, -0.0000788500000000, -0.0014660800000000 ] - [ -0.0004021300000000, 0.0002735500000000, 0.0015163300000000 ] - [ -0.0001521500000000, 0.0002143500000000, 0.0003042000000000 ] - [ 0.0001023100000000, 0.0004551300000000, 0.0008620400000000 ] - [ 0.0001049400000000, 0.0001674800000000, -0.0012168100000000 ] - [ -0.0002847600000000, 0.0001552600000000, -0.0004019900000000 ] - [ -0.0001477200000000, 0.0000714900000000, -0.0006234900000000 ] - [ 0.0009938900000000, 0.0009912900000000, -0.0004063700000000 ] - [ 0.0000571700000000, 0.0000317100000000, -0.0001172400000000 ] - [ -0.0004040800000000, 0.0002372000000000, -0.0000259400000000 ] - [ -0.0007019300000000, -0.0023872700000000, -0.0017330800000000 ] - [ -0.0004328100000000, -0.0002799200000000, -0.0000590300000000 ] - [ 0.0003519300000000, 0.0002026000000000, -0.0002490500000000 ] - [ 0.0030124500000000, -0.0082181400000000, -0.0109819300000000 ] - [ 0.0004725500000000, -0.0004048500000000, -0.0003646600000000 ] - [ -0.0012854100000000, -0.0001270500000000, -0.0002726500000000 ] - [ -0.0001035500000000, 0.0050158300000000, -0.0111580600000000 ] - [ -0.0014180600000000, 0.0009023900000000, -0.0002895500000000 ] - [ 0.0008875900000000, -0.0003629600000000, -0.0003259700000000 ] - [ -0.0061752400000000, 0.0070421500000000, -0.0006492500000000 ] - [ -0.0001057900000000, 0.0001371300000000, -0.0001494600000000 ] - [ 0.0024075900000000, 0.0019031400000000, 0.0006901400000000 ] - [ 0.0048051300000000, -0.0050559400000000, 0.0043388000000000 ] - [ 0.0012390000000000, -0.0004974400000000, 0.0006363300000000 ] - [ -0.0014074700000000, 0.0007887900000000, 0.0024525100000000 ] - [ -0.0021628100000000, -0.0024035900000000, 0.0032925300000000 ] - [ -0.0004239200000000, -0.0002560300000000, 0.0006870900000000 ] - [ 0.0009954500000000, -0.0007767200000000, -0.0001730900000000 ] - [ -0.0055164800000000, 0.0064663100000000, 0.0039917400000000 ] - [ 0.0008271100000000, 0.0006507000000000, -0.0007703500000000 ] - [ -0.0004129600000000, -0.0001193500000000, -0.0000635200000000 ] - [ 0.0012549100000000, 0.0004093800000000, -0.0041451500000000 ] - [ 0.0000610600000000, -0.0002092700000000, -0.0013005300000000 ] - [ 0.0002921300000000, 0.0004750800000000, -0.0011255400000000 ] - [ -0.0015181600000000, -0.0008580600000000, 0.0025946400000000 ] - [ 0.0002547100000000, -0.0000529700000000, 0.0008646500000000 ] - [ -0.0001468500000000, -0.0004040900000000, 0.0007403900000000 ] - [ -0.0374716000000000, -0.0306983600000000, -0.0572906800000000 ] - [ 0.0006225700000000, -0.0000017500000000, -0.0006226300000000 ] - [ -0.0013284100000000, 0.0034848500000000, -0.0066393400000000 ] - [ -0.0014980700000000, 0.0000090300000000, 0.0035314300000000 ] - [ 0.0007243200000000, 0.0004027300000000, 0.0008921400000000 ] - [ 0.0034885700000000, -0.0031945400000000, 0.0047182200000000 ] - [ -0.0129936900000000, 0.0105723000000000, -0.0296406200000000 ] - [ -0.0034360000000000, 0.0001968900000000, 0.0007580600000000 ] - [ 0.0009573900000000, -0.0003105500000000, -0.0004042300000000 ] - [ -0.0039114600000000, 0.0018768400000000, 0.0070501500000000 ] - [ 0.0027792800000000, 0.0006697400000000, 0.0054231200000000 ] - [ 0.0001911300000000, 0.0000040000000000, 0.0010489500000000 ] - [ -0.0005935600000000, 0.0001932300000000, 0.0009354800000000 ] - [ 0.0003671100000000, -0.0002694100000000, 0.0001347600000000 ] - [ 0.0003039300000000, 0.0000915400000000, 0.0003849100000000 ] - [ 0.0012120500000000, -0.0009809400000000, -0.0011478300000000 ] - [ 0.0002944300000000, -0.0003633600000000, -0.0003008700000000 ] - [ -0.0009821000000000, -0.0015355700000000, -0.0002395600000000 ] - [ -0.0003046400000000, -0.0025483000000000, -0.0021318800000000 ] - [ 0.0002956400000000, 0.0000886400000000, -0.0006745500000000 ] - [ 0.0008383300000000, -0.0026067400000000, -0.0031832200000000 ] - [ 0.0004281300000000, 0.0005758700000000, 0.0019959700000000 ] - [ 0.0005477300000000, 0.0002084200000000, 0.0004561200000000 ] - [ -0.0006928200000000, 0.0001888000000000, 0.0018586500000000 ] - [ 0.0040553200000000, 0.0066251400000000, -0.0153874700000000 ] - [ 0.0028207000000000, -0.0030358000000000, -0.0047852500000000 ] - [ -0.0002797100000000, 0.0003004300000000, -0.0007617700000000 ] - [ 0.0000154300000000, 0.0032061100000000, 0.0066975400000000 ] - [ -0.0006220900000000, 0.0000273200000000, 0.0026685500000000 ] - [ 0.0009109600000000, 0.0006593200000000, 0.0009825600000000 ]- atom: 85 displacement: [ 0.0099999906720485, 0.0000000000000000, 0.0000136586581441 ] forces: - [ 0.0858777100000000, -0.0369631600000000, -0.0708579500000000 ] - [ -0.0036984200000000, 0.0008865100000000, 0.0014613600000000 ] - [ -0.0057089600000000, -0.0023448900000000, -0.0006109500000000 ] - [ 0.0039025800000000, 0.0017485300000000, -0.0005845600000000 ] - [ -0.0018589600000000, 0.0002572500000000, 0.0002498000000000 ] - [ -0.0013762600000000, -0.0005079100000000, 0.0007725800000000 ] - [ 0.0023131000000000, 0.0033719300000000, -0.0011184800000000 ] - [ -0.0000900200000000, -0.0042627100000000, -0.0000707300000000 ] - [ -0.0021268500000000, -0.0002677500000000, 0.0004057800000000 ] - [ 0.0010599000000000, 0.0003434400000000, -0.0001260100000000 ] - [ 0.0000243400000000, -0.0007852100000000, -0.0000693800000000 ] - [ -0.0015503800000000, -0.0001554300000000, 0.0002346100000000 ] - [ -0.0041638000000000, -0.0022426500000000, 0.0059639400000000 ] - [ 0.0001351400000000, 0.0043055600000000, -0.0026527100000000 ] - [ -0.0022122700000000, 0.0002588600000000, 0.0005670700000000 ] - [ 0.0050942600000000, -0.0039535100000000, -0.0039844300000000 ] - [ -0.0033623000000000, 0.0029659100000000, 0.0029431800000000 ] - [ -0.0022529300000000, -0.0000084300000000, 0.0001127600000000 ] - [ 0.0054628900000000, -0.0046917000000000, -0.0016254800000000 ] - [ -0.0023839600000000, -0.0008746800000000, 0.0004839500000000 ] - [ -0.0033637800000000, 0.0017100100000000, 0.0030209400000000 ] - [ 0.0029027800000000, -0.0006598600000000, 0.0009631000000000 ] - [ -0.0017247300000000, -0.0004186900000000, 0.0007437100000000 ] - [ -0.0004362000000000, 0.0012263000000000, -0.0011009300000000 ] - [ 0.0078276300000000, -0.0070562500000000, 0.0067470500000000 ] - [ -0.0026805200000000, 0.0001225900000000, -0.0001825400000000 ] - [ -0.0053299400000000, 0.0031668400000000, -0.0036967300000000 ] - [ 0.0040816800000000, -0.0033200800000000, -0.0019854500000000 ] - [ -0.0025069000000000, 0.0001134900000000, -0.0012133200000000 ] - [ -0.0009157200000000, 0.0007969000000000, 0.0010116800000000 ] - [ -0.0041849600000000, -0.0055862000000000, -0.0003671500000000 ] - [ 0.0003718900000000, 0.0034438000000000, -0.0025520200000000 ] - [ -0.0023388700000000, -0.0006842300000000, -0.0009809400000000 ] - [ 0.0014397000000000, -0.0003138400000000, -0.0001182700000000 ] - [ 0.0007380300000000, 0.0007835500000000, 0.0015098200000000 ] - [ -0.0016569300000000, -0.0004348100000000, -0.0010275100000000 ] - [ 0.0007729300000000, -0.0008586500000000, 0.0011143900000000 ] - [ 0.0011323700000000, -0.0001592000000000, -0.0001661100000000 ] - [ -0.0016882700000000, 0.0004429400000000, -0.0009114000000000 ] - [ 0.0012591800000000, -0.0006657800000000, -0.0011521800000000 ] - [ -0.0010343900000000, 0.0023661200000000, 0.0016216400000000 ] - [ -0.0019994700000000, 0.0006742400000000, -0.0008798100000000 ] - [ 0.1090613700000000, 0.0592310800000000, 0.0792626700000000 ] - [ -0.0039199500000000, -0.0008639800000000, -0.0014140200000000 ] - [ -0.0061803200000000, -0.0004256600000000, 0.0025230700000000 ] - [ 0.0028768800000000, -0.0003766600000000, 0.0039883700000000 ] - [ -0.0022141400000000, -0.0003509700000000, -0.0008296800000000 ] - [ -0.0021609800000000, 0.0008610000000000, -0.0048631700000000 ] - [ 0.0654057500000000, 0.0624482400000000, -0.0412936400000000 ] - [ -0.0033296100000000, 0.0017228300000000, -0.0008342900000000 ] - [ -0.0033390000000000, -0.0021267900000000, 0.0013879400000000 ] - [ 0.0029473700000000, 0.0006944200000000, 0.0002905900000000 ] - [ -0.0011944600000000, 0.0001918600000000, 0.0006272800000000 ] - [ -0.0015436600000000, -0.0008272600000000, 0.0001477400000000 ] - [ 0.0037614900000000, 0.0000771800000000, -0.0013433600000000 ] - [ -0.0012832500000000, -0.0000926100000000, 0.0004035200000000 ] - [ -0.0020629400000000, 0.0014913500000000, 0.0001068800000000 ] - [ 0.0025461400000000, -0.0000145300000000, 0.0002836500000000 ] - [ -0.0003610900000000, -0.0013415700000000, -0.0008382100000000 ] - [ -0.0017238500000000, 0.0008872600000000, 0.0009470300000000 ] - [ 0.0080209200000000, 0.0044772800000000, 0.0070860500000000 ] - [ -0.0048483500000000, -0.0030195500000000, -0.0028608500000000 ] - [ -0.0029765500000000, -0.0004530900000000, -0.0001326800000000 ] - [ 0.0056264200000000, 0.0037919400000000, -0.0042000100000000 ] - [ -0.0022924300000000, -0.0026766200000000, 0.0012478200000000 ] - [ -0.0030067800000000, -0.0003371100000000, -0.0014883900000000 ] - [ 0.0058559700000000, -0.0094910300000000, 0.0060790200000000 ] - [ -0.0022338600000000, 0.0016297000000000, -0.0011363000000000 ] - [ -0.0020002200000000, 0.0002487900000000, 0.0001325100000000 ] - [ 0.0040333200000000, 0.0005639600000000, 0.0025082600000000 ] - [ -0.0019559000000000, 0.0012509400000000, 0.0001517700000000 ] - [ -0.0015604800000000, -0.0001005500000000, -0.0012301700000000 ] - [ 0.0047424400000000, 0.0015464300000000, -0.0008332400000000 ] - [ -0.0019158000000000, -0.0004776400000000, -0.0003295300000000 ] - [ -0.0021767000000000, -0.0009640000000000, -0.0005916300000000 ] - [ 0.0020698100000000, 0.0003599500000000, 0.0016676000000000 ] - [ -0.0008699900000000, -0.0003312100000000, -0.0004200700000000 ] - [ -0.0013471200000000, -0.0007100000000000, -0.0000658300000000 ] - [ 0.1307607300000000, -0.0827065500000000, 0.0506020600000000 ] - [ -0.0075150100000000, -0.0002341000000000, 0.0006273300000000 ] - [ -0.0045444400000000, 0.0013243100000000, -0.0010232500000000 ] - [ 0.0036186900000000, -0.0009438200000000, 0.0019394300000000 ] - [ -0.0025691600000000, -0.0008328700000000, -0.0036909600000000 ] - [ -0.0024932500000000, 0.0004579500000000, -0.0009180300000000 ] - [ -0.4407522100000000, -0.0020836800000000, -0.0267704800000000 ] - [ 0.0098822000000000, -0.0016373800000000, 0.0010818400000000 ] - [ 0.0098380300000000, 0.0006547700000000, 0.0003139400000000 ] - [ -0.0058745500000000, 0.0002191400000000, -0.0019549400000000 ] - [ 0.0037402100000000, -0.0007531800000000, 0.0009934800000000 ] - [ 0.0037474400000000, 0.0007905000000000, 0.0012234100000000 ] - [ -0.0046758200000000, -0.0015938100000000, 0.0014472400000000 ] - [ 0.0021624500000000, 0.0004755500000000, -0.0006689500000000 ] - [ 0.0036203500000000, -0.0003474500000000, 0.0000894000000000 ] - [ -0.0027303000000000, 0.0005797000000000, -0.0014959900000000 ] - [ -0.0000406200000000, 0.0010432700000000, 0.0002015000000000 ] - [ 0.0026933800000000, -0.0005034700000000, -0.0000541200000000 ] - [ 0.0125425900000000, 0.0227048900000000, -0.0154424400000000 ] - [ 0.0031296900000000, -0.0049962400000000, 0.0028593700000000 ] - [ 0.0044062400000000, 0.0013235600000000, -0.0007084900000000 ] - [ -0.0078946800000000, 0.0009395000000000, 0.0008363700000000 ] - [ 0.0022900300000000, -0.0025335600000000, -0.0032527400000000 ] - [ 0.0029825900000000, 0.0005072400000000, 0.0004507900000000 ] - [ -0.0139480100000000, 0.0010769900000000, 0.0004175400000000 ] - [ 0.0049385100000000, 0.0028742500000000, 0.0023261700000000 ] - [ 0.0038778700000000, 0.0000624500000000, -0.0017570700000000 ] - [ -0.0139921600000000, 0.0002161300000000, -0.0016322700000000 ] - [ 0.0038732200000000, 0.0010686600000000, -0.0001643400000000 ] - [ 0.0049441100000000, -0.0026665500000000, 0.0037447300000000 ] - [ 0.0133144000000000, -0.0214758300000000, -0.0093241600000000 ] - [ 0.0090210000000000, 0.0250183000000000, -0.0023767500000000 ] - [ 0.0051025500000000, -0.0002307800000000, 0.0002738600000000 ] - [ -0.0017795100000000, -0.0016254200000000, 0.0013495600000000 ] - [ -0.0012768000000000, 0.0018576300000000, 0.0004109300000000 ] - [ 0.0033283500000000, -0.0002857500000000, 0.0010963300000000 ] - [ -0.0031290300000000, -0.0198154600000000, -0.0029153100000000 ] - [ 0.0040620600000000, -0.0011395800000000, -0.0001826700000000 ] - [ 0.0033124300000000, 0.0050289200000000, 0.0041795300000000 ] - [ -0.0056488700000000, -0.0024458100000000, -0.0030609500000000 ] - [ 0.0030376600000000, -0.0007241700000000, 0.0007941900000000 ] - [ 0.0019983000000000, 0.0016989900000000, -0.0021431600000000 ] - [ -0.0061422600000000, 0.0028622600000000, 0.0017474200000000 ] - [ 0.0033764400000000, 0.0002799600000000, 0.0002035900000000 ] - [ 0.0020360400000000, 0.0008951900000000, -0.0011998000000000 ] - [ -0.0022392000000000, -0.0002137200000000, -0.0021064400000000 ] - [ 0.0025938700000000, 0.0002383800000000, -0.0000662500000000 ] - [ 0.0000633000000000, -0.0001495200000000, 0.0006534200000000 ] - [ 0.0021269300000000, -0.0023479500000000, -0.0098455400000000 ] - [ 0.0053482300000000, -0.0016229100000000, 0.0227423200000000 ] - [ 0.0043173500000000, 0.0002601500000000, 0.0010123100000000 ] - [ 0.0097601600000000, 0.0029288100000000, 0.0290763700000000 ] - [ 0.0120457500000000, 0.0077050500000000, -0.0168660000000000 ] - [ 0.0051519900000000, 0.0005545200000000, 0.0008975900000000 ]- atom: 85 displacement: [ -0.0099999906720485, 0.0000000000000000, -0.0000136586581441 ] forces: - [ -0.0846815000000000, 0.0352060700000000, 0.0681438100000000 ] - [ 0.0038199700000000, -0.0010699000000000, -0.0012343500000000 ] - [ 0.0058654500000000, 0.0021613500000000, 0.0008484000000000 ] - [ -0.0037724000000000, -0.0019397000000000, 0.0008141000000000 ] - [ 0.0019955200000000, -0.0004492400000000, -0.0000345400000000 ] - [ 0.0015069000000000, 0.0003199100000000, -0.0005564900000000 ] - [ -0.0024517100000000, -0.0035647700000000, 0.0009036200000000 ] - [ -0.0000390400000000, 0.0040683100000000, -0.0001465400000000 ] - [ 0.0019930800000000, 0.0000753800000000, -0.0006230100000000 ] - [ -0.0011939100000000, -0.0005346300000000, -0.0000922600000000 ] - [ -0.0001540200000000, 0.0005945300000000, -0.0001487300000000 ] - [ 0.0014177800000000, -0.0000352700000000, -0.0004529700000000 ] - [ 0.0039951400000000, 0.0024400200000000, -0.0061667500000000 ] - [ -0.0002534300000000, -0.0041195600000000, 0.0024153400000000 ] - [ 0.0020807300000000, -0.0000661700000000, -0.0007889200000000 ] - [ -0.0052463600000000, 0.0041488900000000, 0.0037853100000000 ] - [ 0.0032523100000000, -0.0027700600000000, -0.0031587000000000 ] - [ 0.0021215800000000, 0.0002023200000000, -0.0003269000000000 ] - [ -0.0053338400000000, 0.0048968700000000, 0.0018413700000000 ] - [ 0.0025208400000000, 0.0010648500000000, -0.0002695000000000 ] - [ 0.0034868300000000, -0.0015215400000000, -0.0027969300000000 ] - [ -0.0027679800000000, 0.0008458200000000, -0.0007377200000000 ] - [ 0.0018576100000000, 0.0006078500000000, -0.0005232000000000 ] - [ 0.0005658500000000, -0.0010350900000000, 0.0013184800000000 ] - [ -0.0077693100000000, 0.0069803700000000, -0.0062383300000000 ] - [ 0.0027033800000000, -0.0001654800000000, 0.0006630600000000 ] - [ 0.0053284700000000, -0.0032040500000000, 0.0041681800000000 ] - [ -0.0040640100000000, 0.0032939400000000, 0.0024806100000000 ] - [ 0.0025357800000000, -0.0001531300000000, 0.0016881600000000 ] - [ 0.0009392500000000, -0.0008379900000000, -0.0005427000000000 ] - [ 0.0041267200000000, 0.0055418300000000, -0.0001215800000000 ] - [ -0.0003798100000000, -0.0034598600000000, 0.0020809100000000 ] - [ 0.0023146900000000, 0.0006497800000000, 0.0005045500000000 ] - [ -0.0014682900000000, 0.0002770800000000, -0.0003550800000000 ] - [ -0.0007584000000000, -0.0008218500000000, -0.0019820500000000 ] - [ 0.0016334600000000, 0.0003979600000000, 0.0005529600000000 ] - [ -0.0008008200000000, 0.0008967900000000, -0.0015898300000000 ] - [ -0.0011501900000000, 0.0001962900000000, -0.0003069500000000 ] - [ 0.0016632900000000, -0.0004040200000000, 0.0004347900000000 ] - [ -0.0012904200000000, 0.0007078600000000, 0.0006750500000000 ] - [ 0.0010203900000000, -0.0023364000000000, -0.0020986900000000 ] - [ 0.0019740600000000, -0.0006340500000000, 0.0004060400000000 ] - [ -0.1064605700000000, -0.0561757300000000, -0.0747556200000000 ] - [ 0.0039336900000000, 0.0008973200000000, 0.0018798300000000 ] - [ 0.0062358100000000, 0.0004466000000000, -0.0020586800000000 ] - [ -0.0028463800000000, 0.0004194100000000, -0.0035045800000000 ] - [ 0.0022423100000000, 0.0003888100000000, 0.0013098700000000 ] - [ 0.0021839100000000, -0.0008224800000000, 0.0053388600000000 ] - [ -0.0657074000000000, -0.0643134000000000, 0.0425226200000000 ] - [ 0.0033130100000000, -0.0017047800000000, 0.0008214000000000 ] - [ 0.0033469300000000, 0.0021376000000000, -0.0013943900000000 ] - [ -0.0029541200000000, -0.0006958700000000, -0.0002949200000000 ] - [ 0.0011982200000000, -0.0001917600000000, -0.0006273800000000 ] - [ 0.0015423700000000, 0.0008267700000000, -0.0001463300000000 ] - [ -0.0037556600000000, -0.0000741200000000, 0.0013367800000000 ] - [ 0.0012867500000000, 0.0000882100000000, -0.0004030100000000 ] - [ 0.0020590600000000, -0.0014884000000000, -0.0001057500000000 ] - [ -0.0025508500000000, 0.0000076500000000, -0.0002869700000000 ] - [ 0.0003646100000000, 0.0013404800000000, 0.0008369000000000 ] - [ 0.0017229800000000, -0.0008891800000000, -0.0009474800000000 ] - [ -0.0079787900000000, -0.0043486500000000, -0.0070616300000000 ] - [ 0.0049356100000000, 0.0031874400000000, 0.0029048600000000 ] - [ 0.0030439900000000, 0.0006136300000000, 0.0001806200000000 ] - [ -0.0055575100000000, -0.0036251900000000, 0.0042389300000000 ] - [ 0.0023616200000000, 0.0028408300000000, -0.0011874900000000 ] - [ 0.0030681700000000, 0.0004984900000000, 0.0015397100000000 ] - [ -0.0059061500000000, 0.0096142000000000, -0.0061055100000000 ] - [ 0.0021675800000000, -0.0014583900000000, 0.0010794900000000 ] - [ 0.0019285000000000, -0.0000796600000000, -0.0001870800000000 ] - [ -0.0041053600000000, -0.0004053300000000, -0.0025666000000000 ] - [ 0.0018950300000000, -0.0010874900000000, -0.0002011600000000 ] - [ 0.0014916200000000, 0.0002689200000000, 0.0011802400000000 ] - [ -0.0048136200000000, -0.0017218100000000, 0.0007814800000000 ] - [ 0.0018520900000000, 0.0003149600000000, 0.0002799500000000 ] - [ 0.0021072700000000, 0.0008005900000000, 0.0005382400000000 ] - [ -0.0021389700000000, -0.0005287700000000, -0.0017175500000000 ] - [ 0.0008067200000000, 0.0001673400000000, 0.0003686200000000 ] - [ 0.0012774100000000, 0.0005437700000000, 0.0000134700000000 ] - [ -0.1355022500000000, 0.0878803300000000, -0.0538936800000000 ] - [ 0.0075444700000000, 0.0000510300000000, -0.0005650700000000 ] - [ 0.0046207800000000, -0.0014961600000000, 0.0010798300000000 ] - [ -0.0035594100000000, 0.0007815700000000, -0.0018939500000000 ] - [ 0.0026464400000000, 0.0006737800000000, 0.0037545600000000 ] - [ 0.0025591600000000, -0.0006237400000000, 0.0009676100000000 ] - [ 0.4423825600000000, -0.0028420800000000, 0.0279854700000000 ] - [ -0.0097325600000000, 0.0016439300000000, -0.0008983100000000 ] - [ -0.0097788900000000, -0.0006439200000000, -0.0001395100000000 ] - [ 0.0059800200000000, -0.0002141700000000, 0.0021310400000000 ] - [ -0.0036526700000000, 0.0007712900000000, -0.0008184500000000 ] - [ -0.0036449700000000, -0.0007744800000000, -0.0010433000000000 ] - [ 0.0045883600000000, 0.0016092200000000, -0.0016200600000000 ] - [ -0.0022713800000000, -0.0004575000000000, 0.0004854000000000 ] - [ -0.0037161800000000, 0.0003615300000000, -0.0002694900000000 ] - [ 0.0026347900000000, -0.0005598100000000, 0.0013180500000000 ] - [ -0.0000654500000000, -0.0010278300000000, -0.0003803300000000 ] - [ -0.0027912200000000, 0.0005191800000000, -0.0001215600000000 ] - [ -0.0125965500000000, -0.0228294000000000, 0.0153378800000000 ] - [ -0.0032389800000000, 0.0049464500000000, -0.0030080900000000 ] - [ -0.0045058400000000, -0.0013498700000000, 0.0005380500000000 ] - [ 0.0078241100000000, -0.0009520200000000, -0.0010141400000000 ] - [ -0.0023957800000000, 0.0025184200000000, 0.0030747100000000 ] - [ -0.0030802300000000, -0.0005253600000000, -0.0006338800000000 ] - [ 0.0140990000000000, -0.0011032300000000, -0.0002453000000000 ] - [ -0.0048465800000000, -0.0028906700000000, -0.0021460800000000 ] - [ -0.0037761400000000, -0.0000685000000000, 0.0019378300000000 ] - [ 0.0140492500000000, -0.0002334700000000, 0.0018117400000000 ] - [ -0.0037764000000000, -0.0010769200000000, 0.0003346600000000 ] - [ -0.0048370700000000, 0.0026492700000000, -0.0035631800000000 ] - [ -0.0135018900000000, 0.0211187100000000, 0.0095268000000000 ] - [ -0.0092114000000000, -0.0253558000000000, 0.0026875200000000 ] - [ -0.0052796300000000, -0.0002222100000000, -0.0000235400000000 ] - [ 0.0016065200000000, 0.0011601700000000, -0.0010928200000000 ] - [ 0.0010952200000000, -0.0023266700000000, -0.0001755000000000 ] - [ -0.0035069100000000, -0.0001774900000000, -0.0008485100000000 ] - [ 0.0032489500000000, 0.0193426000000000, 0.0026487600000000 ] - [ -0.0038852300000000, 0.0006649100000000, -0.0000723200000000 ] - [ -0.0031301700000000, -0.0055249400000000, -0.0044312400000000 ] - [ 0.0058139100000000, 0.0019870000000000, 0.0028003000000000 ] - [ -0.0028621200000000, 0.0002579500000000, -0.0010375600000000 ] - [ -0.0018135000000000, -0.0021636200000000, 0.0018953300000000 ] - [ 0.0063027800000000, -0.0023941100000000, -0.0019928900000000 ] - [ -0.0031988900000000, 0.0001811700000000, -0.0004509300000000 ] - [ -0.0018505900000000, -0.0004309800000000, 0.0009512000000000 ] - [ 0.0024142600000000, 0.0006847700000000, 0.0018612500000000 ] - [ -0.0024183500000000, 0.0002262500000000, -0.0001835900000000 ] - [ 0.0001193800000000, 0.0006114500000000, -0.0009008300000000 ] - [ -0.0022983500000000, 0.0028003300000000, 0.0101451000000000 ] - [ -0.0055594300000000, 0.0021111600000000, -0.0224567400000000 ] - [ -0.0044962500000000, 0.0002054700000000, -0.0007533200000000 ] - [ -0.0099387400000000, -0.0023956600000000, -0.0289456400000000 ] - [ -0.0122136900000000, -0.0072543100000000, 0.0169765600000000 ] - [ -0.0053297700000000, -0.0000863600000000, -0.0006615400000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0350172500000000, 0.0672239200000000, 0.0511730000000000 ] - [ 0.0001709900000000, 0.0009159400000000, 0.0003265100000000 ] - [ 0.0013381200000000, 0.0043383200000000, -0.0009931400000000 ] - [ 0.0020136000000000, 0.0032943200000000, 0.0003495400000000 ] - [ -0.0000700500000000, 0.0008683700000000, 0.0000509700000000 ] - [ -0.0009838500000000, 0.0019558000000000, 0.0013379400000000 ] - [ -0.0005905600000000, -0.0060808000000000, 0.0000828800000000 ] - [ -0.0003765900000000, -0.0054101500000000, 0.0003178000000000 ] - [ -0.0001566600000000, -0.0009199900000000, -0.0000655100000000 ] - [ -0.0000264700000000, -0.0019781400000000, 0.0002955600000000 ] - [ -0.0000274700000000, -0.0014139900000000, -0.0001382100000000 ] - [ -0.0001406700000000, -0.0007873800000000, -0.0000683800000000 ] - [ -0.0112243600000000, -0.0018184100000000, 0.0129240900000000 ] - [ 0.0014576700000000, 0.0039146000000000, 0.0012819000000000 ] - [ -0.0004401500000000, 0.0007719800000000, 0.0000175500000000 ] - [ -0.0033822200000000, 0.0029576100000000, -0.0032382100000000 ] - [ 0.0033720500000000, 0.0000746100000000, -0.0028316800000000 ] - [ -0.0000708300000000, 0.0006626300000000, -0.0000384100000000 ] - [ -0.0006098700000000, -0.0067415400000000, -0.0019781100000000 ] - [ -0.0008762300000000, -0.0009754400000000, 0.0003955200000000 ] - [ 0.0021514400000000, -0.0027431300000000, -0.0015695300000000 ] - [ -0.0008853900000000, -0.0026011600000000, 0.0025840500000000 ] - [ 0.0002861800000000, -0.0002364400000000, 0.0000735500000000 ] - [ 0.0003011600000000, -0.0015266900000000, 0.0010373000000000 ] - [ -0.0046791500000000, -0.0010183700000000, 0.0090436900000000 ] - [ 0.0000935300000000, -0.0001239700000000, 0.0004300200000000 ] - [ 0.0042854000000000, -0.0021596700000000, 0.0034810600000000 ] - [ -0.0004696500000000, -0.0013407800000000, -0.0034886700000000 ] - [ -0.0009167500000000, -0.0000426800000000, -0.0003175800000000 ] - [ 0.0003453900000000, 0.0006644400000000, 0.0005177800000000 ] - [ -0.0099531700000000, -0.0114614600000000, -0.0021623000000000 ] - [ 0.0042073600000000, -0.0032652900000000, 0.0027852000000000 ] - [ -0.0002745800000000, -0.0000115200000000, -0.0003575000000000 ] - [ -0.0006780200000000, -0.0009243800000000, -0.0003652700000000 ] - [ 0.0005448400000000, -0.0007143400000000, -0.0000394600000000 ] - [ -0.0000790700000000, 0.0000827700000000, -0.0002400800000000 ] - [ -0.0001616800000000, -0.0022688700000000, 0.0007680600000000 ] - [ 0.0013543200000000, -0.0015646500000000, 0.0007555500000000 ] - [ -0.0001326700000000, -0.0003628600000000, -0.0001742100000000 ] - [ -0.0002222100000000, -0.0021525500000000, -0.0008926900000000 ] - [ 0.0017596500000000, -0.0033202900000000, -0.0005510700000000 ] - [ 0.0000242200000000, -0.0004454100000000, -0.0002966000000000 ] - [ 0.0578157900000000, 0.0802486200000000, 0.0575659000000000 ] - [ -0.0002483400000000, 0.0006551000000000, 0.0003533000000000 ] - [ 0.0025773800000000, 0.0039266200000000, -0.0024306000000000 ] - [ -0.0002146300000000, 0.0021556100000000, -0.0008442300000000 ] - [ -0.0001533200000000, 0.0004578700000000, -0.0000447700000000 ] - [ 0.0019790500000000, 0.0000964600000000, 0.0048487200000000 ] - [ 0.0601729200000000, 0.1267928200000000, -0.0646546100000000 ] - [ 0.0010886300000000, 0.0025013400000000, 0.0000742000000000 ] - [ 0.0001670100000000, 0.0015078800000000, -0.0006807000000000 ] - [ 0.0002693500000000, 0.0015972400000000, -0.0014133000000000 ] - [ 0.0010786000000000, 0.0014037000000000, -0.0012858000000000 ] - [ 0.0001595500000000, 0.0009717700000000, 0.0000004900000000 ] - [ 0.0011092300000000, -0.0052968800000000, -0.0005898600000000 ] - [ 0.0000774300000000, -0.0009830600000000, 0.0001765900000000 ] - [ 0.0010124900000000, -0.0018081900000000, -0.0004527100000000 ] - [ 0.0013779300000000, -0.0039683100000000, -0.0019703700000000 ] - [ 0.0002667200000000, -0.0018197500000000, -0.0008531500000000 ] - [ 0.0003764000000000, -0.0009097800000000, -0.0005785500000000 ] - [ 0.0035610000000000, -0.0007622900000000, -0.0066881100000000 ] - [ -0.0038807800000000, -0.0019246300000000, -0.0022934000000000 ] - [ 0.0004008000000000, 0.0001654500000000, -0.0000679200000000 ] - [ 0.0001851200000000, -0.0017669400000000, 0.0051457100000000 ] - [ 0.0005413500000000, 0.0023938000000000, -0.0007000600000000 ] - [ 0.0011996200000000, 0.0001622500000000, 0.0006522700000000 ] - [ 0.0040355800000000, -0.0115128300000000, 0.0068646600000000 ] - [ 0.0013407000000000, -0.0001670100000000, 0.0007628600000000 ] - [ -0.0016108300000000, 0.0000119100000000, -0.0003177700000000 ] - [ -0.0007516700000000, -0.0015568700000000, -0.0025115900000000 ] - [ 0.0010923700000000, -0.0005227900000000, -0.0001733700000000 ] - [ -0.0009162700000000, -0.0000702400000000, -0.0009018100000000 ] - [ -0.0015270200000000, -0.0065326300000000, -0.0006020400000000 ] - [ 0.0003604200000000, -0.0009500500000000, 0.0002206800000000 ] - [ -0.0014412800000000, -0.0015148900000000, -0.0006560200000000 ] - [ -0.0003364700000000, -0.0020171000000000, 0.0008034000000000 ] - [ 0.0001878200000000, -0.0006129200000000, 0.0000445600000000 ] - [ -0.0009906600000000, -0.0014026700000000, 0.0002739200000000 ] - [ -0.0852631200000000, 0.1084573600000000, -0.0409627700000000 ] - [ -0.0020874500000000, 0.0036102500000000, 0.0033073600000000 ] - [ 0.0005810200000000, 0.0004213600000000, 0.0000872700000000 ] - [ -0.0003964500000000, 0.0019267400000000, -0.0000011500000000 ] - [ -0.0020676600000000, -0.0001419000000000, -0.0033818100000000 ] - [ 0.0002322000000000, 0.0004477700000000, 0.0004580100000000 ] - [ 0.0032957200000000, -0.4188220500000000, -0.0068505400000000 ] - [ 0.0006949500000000, -0.0029485000000000, 0.0001942500000000 ] - [ -0.0015841700000000, -0.0029477300000000, 0.0005035100000000 ] - [ 0.0002654400000000, -0.0034817500000000, 0.0010092900000000 ] - [ 0.0008270500000000, -0.0026302500000000, 0.0012652400000000 ] - [ -0.0007084900000000, -0.0026307900000000, -0.0019208600000000 ] - [ 0.0015337900000000, 0.0082512400000000, 0.0019127700000000 ] - [ -0.0005045400000000, 0.0030941200000000, -0.0017922200000000 ] - [ 0.0003054700000000, 0.0019902600000000, 0.0006079600000000 ] - [ -0.0006216200000000, 0.0046397100000000, -0.0006709500000000 ] - [ -0.0010794600000000, 0.0022642500000000, -0.0003186400000000 ] - [ 0.0004623900000000, 0.0013717700000000, 0.0001322000000000 ] - [ 0.0226571700000000, 0.0402512200000000, -0.0247214400000000 ] - [ -0.0050035000000000, -0.0026219800000000, -0.0035614700000000 ] - [ 0.0012883200000000, -0.0012390800000000, 0.0003998600000000 ] - [ 0.0008971200000000, 0.0003320500000000, 0.0024454000000000 ] - [ -0.0025772800000000, 0.0004822000000000, 0.0020325100000000 ] - [ 0.0004676100000000, -0.0010086600000000, 0.0001127600000000 ] - [ -0.0001797500000000, 0.0073131000000000, 0.0067934100000000 ] - [ 0.0027042300000000, 0.0025480700000000, 0.0013824000000000 ] - [ -0.0010269700000000, 0.0003951200000000, 0.0009731400000000 ] - [ -0.0010748100000000, 0.0073345200000000, -0.0072856600000000 ] - [ -0.0000103800000000, 0.0003940000000000, -0.0003732600000000 ] - [ -0.0028277900000000, 0.0025469800000000, -0.0021271900000000 ] - [ -0.0175182800000000, 0.0165714400000000, 0.0066448700000000 ] - [ 0.0186723800000000, 0.0182845000000000, -0.0003339200000000 ] - [ -0.0001769400000000, 0.0001166900000000, -0.0001030700000000 ] - [ -0.0006375200000000, 0.0009845500000000, -0.0022181800000000 ] - [ 0.0007638200000000, -0.0001980700000000, 0.0020885800000000 ] - [ -0.0002501100000000, 0.0002861300000000, 0.0001345300000000 ] - [ -0.0112998800000000, 0.0219985700000000, 0.0120789500000000 ] - [ -0.0007214800000000, -0.0005006900000000, -0.0002726900000000 ] - [ 0.0061784600000000, 0.0003052700000000, 0.0053577100000000 ] - [ -0.0035638700000000, -0.0002964500000000, -0.0057674600000000 ] - [ -0.0002055300000000, -0.0006134200000000, -0.0005428700000000 ] - [ 0.0039497900000000, 0.0017240000000000, -0.0026464200000000 ] - [ -0.0025748900000000, 0.0113981700000000, -0.0004148600000000 ] - [ -0.0000692400000000, 0.0018005200000000, -0.0001997400000000 ] - [ 0.0021213500000000, 0.0071994200000000, -0.0003908800000000 ] - [ -0.0001952300000000, 0.0041762500000000, 0.0003875000000000 ] - [ -0.0002236000000000, 0.0011230600000000, 0.0000140300000000 ] - [ 0.0005268200000000, 0.0027831900000000, -0.0002119300000000 ] - [ 0.0016591300000000, -0.0120001900000000, -0.0006884400000000 ] - [ 0.0033594800000000, -0.0072824200000000, 0.0130857400000000 ] - [ 0.0002873500000000, -0.0010063500000000, 0.0001164200000000 ] - [ -0.0057231400000000, -0.0121907700000000, -0.0145546700000000 ] - [ -0.0044367800000000, -0.0157294100000000, 0.0013492100000000 ] - [ -0.0007434500000000, -0.0007969700000000, 0.0001387700000000 ]- atom: 85 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0360554000000000, -0.0674343000000000, -0.0522593200000000 ] - [ -0.0000394500000000, -0.0011073500000000, -0.0001070100000000 ] - [ -0.0012183800000000, -0.0045425900000000, 0.0012122600000000 ] - [ -0.0018870900000000, -0.0034922400000000, -0.0001168100000000 ] - [ 0.0002034200000000, -0.0010616800000000, 0.0001678800000000 ] - [ 0.0011140800000000, -0.0021479000000000, -0.0011191900000000 ] - [ 0.0004757000000000, 0.0058941300000000, -0.0003068800000000 ] - [ 0.0002339900000000, 0.0052171900000000, -0.0005355100000000 ] - [ 0.0000233500000000, 0.0007309100000000, -0.0001529600000000 ] - [ -0.0000998900000000, 0.0017871500000000, -0.0005154700000000 ] - [ -0.0001088200000000, 0.0012239900000000, -0.0000790500000000 ] - [ 0.0000081000000000, 0.0005977400000000, -0.0001507500000000 ] - [ 0.0110659400000000, 0.0019987700000000, -0.0131061200000000 ] - [ -0.0015886200000000, -0.0037467000000000, -0.0015080300000000 ] - [ 0.0003072500000000, -0.0005833500000000, -0.0002363800000000 ] - [ 0.0032544600000000, -0.0027899200000000, 0.0030342900000000 ] - [ -0.0034917500000000, 0.0001044300000000, 0.0026070400000000 ] - [ -0.0000622500000000, -0.0004741700000000, -0.0001809800000000 ] - [ 0.0007344400000000, 0.0069153600000000, 0.0021675300000000 ] - [ 0.0010083100000000, 0.0011709500000000, -0.0001781700000000 ] - [ -0.0020181200000000, 0.0029369800000000, 0.0017891700000000 ] - [ 0.0010168100000000, 0.0027762100000000, -0.0023291500000000 ] - [ -0.0001574500000000, 0.0004288400000000, 0.0001475600000000 ] - [ -0.0001656200000000, 0.0017229000000000, -0.0008232100000000 ] - [ 0.0046443700000000, 0.0009294700000000, -0.0084427100000000 ] - [ -0.0000731600000000, 0.0000898200000000, 0.0000430500000000 ] - [ -0.0042856000000000, 0.0021486000000000, -0.0030192500000000 ] - [ 0.0004798700000000, 0.0013251500000000, 0.0039588900000000 ] - [ 0.0009422000000000, 0.0000070800000000, 0.0007928000000000 ] - [ -0.0003182000000000, -0.0006975000000000, -0.0000426500000000 ] - [ 0.0099321400000000, 0.0114040900000000, 0.0016680100000000 ] - [ -0.0042645500000000, 0.0032376600000000, -0.0032728600000000 ] - [ 0.0002487100000000, -0.0000283000000000, -0.0001182900000000 ] - [ 0.0006555300000000, 0.0008844900000000, -0.0001061600000000 ] - [ -0.0005716900000000, 0.0006702200000000, -0.0004374000000000 ] - [ 0.0000544000000000, -0.0001216400000000, -0.0002358200000000 ] - [ 0.0001430500000000, 0.0023025600000000, -0.0012434500000000 ] - [ -0.0013822900000000, 0.0015990300000000, -0.0012395700000000 ] - [ 0.0001076100000000, 0.0004003600000000, -0.0003018400000000 ] - [ 0.0002104300000000, 0.0021827100000000, 0.0004235000000000 ] - [ -0.0017884000000000, 0.0033543700000000, 0.0000808200000000 ] - [ -0.0000498200000000, 0.0004834000000000, -0.0001781200000000 ] - [ -0.0558751900000000, -0.0797746600000000, -0.0550980900000000 ] - [ 0.0002719600000000, -0.0006176700000000, 0.0001213200000000 ] - [ -0.0025598200000000, -0.0038817400000000, 0.0029141100000000 ] - [ 0.0002387600000000, -0.0021053700000000, 0.0013203800000000 ] - [ 0.0001777400000000, -0.0004198800000000, 0.0005213800000000 ] - [ -0.0019590500000000, -0.0000506400000000, -0.0043865900000000 ] - [ -0.0644539100000000, -0.1324197800000000, 0.0692561500000000 ] - [ -0.0010876100000000, -0.0025132900000000, -0.0000734600000000 ] - [ -0.0001710500000000, -0.0015123200000000, 0.0006836000000000 ] - [ -0.0002731100000000, -0.0016017300000000, 0.0014118400000000 ] - [ -0.0010783800000000, -0.0014066900000000, 0.0012859900000000 ] - [ -0.0001613000000000, -0.0009745500000000, 0.0000000400000000 ] - [ -0.0010890200000000, 0.0052777800000000, 0.0005967000000000 ] - [ -0.0000864600000000, 0.0009866100000000, -0.0001722400000000 ] - [ -0.0010165100000000, 0.0018153000000000, 0.0004538800000000 ] - [ -0.0013728100000000, 0.0039605400000000, 0.0019600000000000 ] - [ -0.0002706100000000, 0.0018263300000000, 0.0008554600000000 ] - [ -0.0003760500000000, 0.0009104500000000, 0.0005786500000000 ] - [ -0.0034604200000000, 0.0009325000000000, 0.0067007200000000 ] - [ 0.0039624300000000, 0.0021184200000000, 0.0023391000000000 ] - [ -0.0003334400000000, 0.0000025300000000, 0.0001201600000000 ] - [ -0.0000841500000000, 0.0019576000000000, -0.0050787900000000 ] - [ -0.0004795700000000, -0.0022141000000000, 0.0007535800000000 ] - [ -0.0011370500000000, 0.0000046900000000, -0.0006041900000000 ] - [ -0.0040813400000000, 0.0116581200000000, -0.0069343800000000 ] - [ -0.0014153900000000, 0.0003296400000000, -0.0008213900000000 ] - [ 0.0015446400000000, 0.0001508600000000, 0.0002645400000000 ] - [ 0.0006873900000000, 0.0017129500000000, 0.0024647000000000 ] - [ -0.0011590400000000, 0.0006842000000000, 0.0001213800000000 ] - [ 0.0008509600000000, 0.0002336100000000, 0.0008504300000000 ] - [ 0.0014654800000000, 0.0063815900000000, 0.0005543700000000 ] - [ -0.0004371300000000, 0.0007804700000000, -0.0002720300000000 ] - [ 0.0013757400000000, 0.0013489300000000, 0.0006053000000000 ] - [ 0.0002698400000000, 0.0018466500000000, -0.0008550600000000 ] - [ -0.0002584900000000, 0.0004457300000000, -0.0000977000000000 ] - [ 0.0009235200000000, 0.0012341700000000, -0.0003242800000000 ] - [ 0.0810390500000000, -0.1064209300000000, 0.0388590200000000 ] - [ 0.0021544400000000, -0.0037539100000000, -0.0032576200000000 ] - [ -0.0005189300000000, -0.0005854900000000, -0.0000355900000000 ] - [ 0.0004631000000000, -0.0020850600000000, 0.0000540000000000 ] - [ 0.0021431600000000, -0.0000109200000000, 0.0034512300000000 ] - [ -0.0001670200000000, -0.0006127500000000, -0.0004074400000000 ] - [ 0.0026015300000000, 0.4221134600000000, 0.0036668500000000 ] - [ -0.0006018600000000, 0.0029638600000000, -0.0000140600000000 ] - [ 0.0016997300000000, 0.0029646300000000, -0.0003292600000000 ] - [ -0.0001635900000000, 0.0034856900000000, -0.0008349100000000 ] - [ -0.0007331000000000, 0.0026489800000000, -0.0010901500000000 ] - [ 0.0008121800000000, 0.0026482600000000, 0.0021032500000000 ] - [ -0.0016656700000000, -0.0082272400000000, -0.0020905000000000 ] - [ 0.0004220700000000, -0.0030741700000000, 0.0016077200000000 ] - [ -0.0004032100000000, -0.0019792900000000, -0.0007886800000000 ] - [ 0.0005145500000000, -0.0046166800000000, 0.0004956600000000 ] - [ 0.0009893500000000, -0.0022517600000000, 0.0001425000000000 ] - [ -0.0005611800000000, -0.0013579600000000, -0.0003094400000000 ] - [ -0.0229473900000000, -0.0403798400000000, 0.0247417100000000 ] - [ 0.0049280400000000, 0.0026420600000000, 0.0034064900000000 ] - [ -0.0013850900000000, 0.0012298300000000, -0.0005796400000000 ] - [ -0.0009892500000000, -0.0003326300000000, -0.0026297800000000 ] - [ 0.0024790400000000, -0.0004880300000000, -0.0022077200000000 ] - [ -0.0005660900000000, 0.0009989000000000, -0.0002917700000000 ] - [ 0.0002896200000000, -0.0073281600000000, -0.0065573000000000 ] - [ -0.0026064600000000, -0.0025719500000000, -0.0012051100000000 ] - [ 0.0011226200000000, -0.0004132600000000, -0.0007956000000000 ] - [ 0.0010880100000000, -0.0073070300000000, 0.0073640400000000 ] - [ 0.0001208600000000, -0.0004146500000000, 0.0005486000000000 ] - [ 0.0029327900000000, -0.0025729900000000, 0.0023159000000000 ] - [ 0.0172403700000000, -0.0170495300000000, -0.0064424200000000 ] - [ -0.0186493600000000, -0.0187153500000000, 0.0006781400000000 ] - [ 0.0000019400000000, -0.0005851500000000, 0.0003512600000000 ] - [ 0.0004479300000000, -0.0014588200000000, 0.0024646700000000 ] - [ -0.0009288200000000, -0.0002839000000000, -0.0018545900000000 ] - [ 0.0000740600000000, -0.0007539400000000, 0.0001137600000000 ] - [ 0.0115896600000000, -0.0225273900000000, -0.0124753100000000 ] - [ 0.0009026900000000, 0.0000427200000000, 0.0000226200000000 ] - [ -0.0060145500000000, -0.0007551300000000, -0.0056080100000000 ] - [ 0.0037425000000000, -0.0001468600000000, 0.0055274600000000 ] - [ 0.0003857800000000, 0.0001539400000000, 0.0002976000000000 ] - [ -0.0037717700000000, -0.0021766500000000, 0.0023971800000000 ] - [ 0.0027560900000000, -0.0109324500000000, 0.0001839400000000 ] - [ 0.0002547300000000, -0.0013386800000000, -0.0000452400000000 ] - [ -0.0019531600000000, -0.0067356500000000, 0.0001448500000000 ] - [ 0.0003771300000000, -0.0036951300000000, -0.0006431200000000 ] - [ 0.0004050100000000, -0.0006580200000000, -0.0002620300000000 ] - [ -0.0003560700000000, -0.0023185500000000, -0.0000400400000000 ] - [ -0.0018296200000000, 0.0124330900000000, 0.0009187200000000 ] - [ -0.0035565600000000, 0.0077242500000000, -0.0128853700000000 ] - [ -0.0004656000000000, 0.0014706700000000, 0.0001320800000000 ] - [ 0.0055942300000000, 0.0126391100000000, 0.0149001700000000 ] - [ 0.0042521700000000, 0.0160912100000000, -0.0010839300000000 ] - [ 0.0005699500000000, 0.0012610900000000, 0.0001099200000000 ]- atom: 85 displacement: [ -0.0010555777576904, 0.0000000000000000, 0.0099441317166191 ] forces: - [ -0.0722948100000000, 0.0525231500000000, 0.1396888100000000 ] - [ 0.0006698700000000, -0.0000307700000000, 0.0009278500000000 ] - [ -0.0019017900000000, -0.0014900400000000, 0.0025051400000000 ] - [ 0.0017701200000000, 0.0002627700000000, -0.0066191000000000 ] - [ -0.0003295000000000, 0.0001373600000000, -0.0006895500000000 ] - [ 0.0015041900000000, -0.0005467500000000, -0.0018977800000000 ] - [ -0.0005506300000000, 0.0015284800000000, 0.0015921900000000 ] - [ -0.0011567500000000, -0.0039264000000000, 0.0025502600000000 ] - [ -0.0001525500000000, -0.0000014500000000, 0.0003852600000000 ] - [ 0.0004874900000000, 0.0003272600000000, -0.0017608900000000 ] - [ 0.0005639600000000, -0.0000804200000000, -0.0017753400000000 ] - [ 0.0001386100000000, -0.0000079900000000, -0.0006225800000000 ] - [ 0.0060299000000000, 0.0023761900000000, -0.0070869600000000 ] - [ -0.0034653900000000, 0.0040020000000000, -0.0004586800000000 ] - [ 0.0001359900000000, 0.0000191300000000, -0.0000738600000000 ] - [ -0.0046759600000000, -0.0039344500000000, -0.0026169900000000 ] - [ 0.0059375500000000, -0.0037514600000000, -0.0056649900000000 ] - [ 0.0000289500000000, 0.0000200700000000, -0.0002480800000000 ] - [ -0.0000827600000000, -0.0048294400000000, 0.0004475100000000 ] - [ -0.0011421500000000, -0.0005516900000000, 0.0006943400000000 ] - [ -0.0006944200000000, 0.0011939200000000, 0.0017242300000000 ] - [ 0.0009374300000000, 0.0013886700000000, -0.0027174500000000 ] - [ 0.0008868400000000, 0.0005133700000000, -0.0004547000000000 ] - [ -0.0002235100000000, 0.0005930900000000, -0.0005396400000000 ] - [ 0.0032354800000000, 0.0093573200000000, 0.0018441600000000 ] - [ 0.0007412300000000, -0.0000344600000000, 0.0008068000000000 ] - [ -0.0022049500000000, 0.0019421100000000, 0.0002526300000000 ] - [ -0.0004864000000000, -0.0025745000000000, -0.0047347300000000 ] - [ -0.0011784300000000, 0.0000166600000000, -0.0006919300000000 ] - [ 0.0009752900000000, -0.0010991600000000, -0.0011175700000000 ] - [ 0.0087375300000000, 0.0093768600000000, 0.0027508000000000 ] - [ 0.0003802900000000, -0.0013010300000000, 0.0061154600000000 ] - [ 0.0003846600000000, -0.0000631000000000, 0.0004799000000000 ] - [ -0.0013688200000000, -0.0009769400000000, -0.0033119700000000 ] - [ -0.0004689400000000, -0.0003895000000000, -0.0039861800000000 ] - [ -0.0000395800000000, -0.0000121400000000, -0.0007838200000000 ] - [ 0.0005992400000000, 0.0006589200000000, -0.0014170500000000 ] - [ -0.0010913400000000, 0.0007698200000000, -0.0011534900000000 ] - [ -0.0000081800000000, 0.0001045300000000, -0.0004048100000000 ] - [ -0.0009262100000000, 0.0001520800000000, 0.0005709300000000 ] - [ 0.0031782200000000, -0.0044733800000000, -0.0006215200000000 ] - [ 0.0002750600000000, -0.0000452200000000, 0.0000646900000000 ] - [ 0.0666217900000000, 0.0515338900000000, 0.1080401200000000 ] - [ 0.0001497400000000, 0.0001607300000000, 0.0013054500000000 ] - [ 0.0007720300000000, -0.0016746400000000, 0.0036671700000000 ] - [ -0.0006950900000000, 0.0005826100000000, -0.0065244100000000 ] - [ -0.0002250100000000, 0.0001008700000000, -0.0007513000000000 ] - [ -0.0014659600000000, 0.0000719800000000, -0.0029410800000000 ] - [ -0.0492283300000000, -0.0751156800000000, 0.0766808600000000 ] - [ -0.0008948000000000, -0.0001178600000000, 0.0026280300000000 ] - [ 0.0001777700000000, -0.0004111300000000, 0.0007811300000000 ] - [ 0.0008203400000000, 0.0008916000000000, -0.0045654600000000 ] - [ 0.0014316400000000, 0.0012352100000000, -0.0024850300000000 ] - [ -0.0000964500000000, -0.0000632400000000, -0.0006454900000000 ] - [ -0.0014897000000000, 0.0028828200000000, 0.0009233500000000 ] - [ 0.0005964200000000, 0.0000225300000000, 0.0009016700000000 ] - [ -0.0005826200000000, 0.0008260300000000, 0.0003843500000000 ] - [ 0.0010005400000000, -0.0022067400000000, -0.0022311000000000 ] - [ -0.0002572700000000, -0.0009386300000000, -0.0009597000000000 ] - [ 0.0001271300000000, -0.0000917100000000, -0.0000499200000000 ] - [ 0.0049082700000000, -0.0057488800000000, 0.0005786300000000 ] - [ -0.0043809500000000, -0.0031786600000000, -0.0007854700000000 ] - [ 0.0001846600000000, 0.0000410800000000, 0.0002656400000000 ] - [ -0.0015214900000000, 0.0028308500000000, -0.0038717700000000 ] - [ 0.0030464800000000, 0.0037856500000000, -0.0021649200000000 ] - [ -0.0006174300000000, 0.0000707500000000, -0.0004615800000000 ] - [ -0.0028814800000000, 0.0082255600000000, -0.0049556700000000 ] - [ -0.0007902600000000, 0.0007814300000000, 0.0006729900000000 ] - [ 0.0010329500000000, 0.0000745000000000, 0.0000243200000000 ] - [ -0.0012601500000000, -0.0024990400000000, -0.0037581400000000 ] - [ 0.0017234200000000, -0.0011110500000000, -0.0006643600000000 ] - [ -0.0002945900000000, -0.0000343300000000, 0.0001368300000000 ] - [ -0.0021402100000000, -0.0014845400000000, 0.0039413200000000 ] - [ 0.0003222700000000, -0.0004389900000000, 0.0012328700000000 ] - [ 0.0006068800000000, 0.0001191300000000, 0.0011103400000000 ] - [ -0.0001695500000000, 0.0003494700000000, -0.0028765700000000 ] - [ -0.0003264500000000, -0.0001955100000000, -0.0009771600000000 ] - [ 0.0002265700000000, 0.0004915000000000, -0.0008365200000000 ] - [ 0.0368178300000000, -0.0305777100000000, 0.0573232700000000 ] - [ 0.0013302100000000, 0.0030307300000000, 0.0067293800000000 ] - [ 0.0000396500000000, -0.0000383800000000, 0.0008016900000000 ] - [ 0.0000659200000000, -0.0005365900000000, -0.0035743500000000 ] - [ -0.0019703300000000, -0.0007022900000000, -0.0044321500000000 ] - [ -0.0001780600000000, -0.0002280300000000, -0.0007266100000000 ] - [ 0.0166596500000000, -0.0026438100000000, -0.4174876700000000 ] - [ -0.0007599200000000, 0.0005884400000000, -0.0029704600000000 ] - [ 0.0000073300000000, 0.0000377600000000, -0.0028970200000000 ] - [ -0.0013721500000000, 0.0009004500000000, 0.0097081200000000 ] - [ 0.0007842300000000, -0.0019180300000000, 0.0027922000000000 ] - [ 0.0005517600000000, 0.0010941900000000, 0.0027687200000000 ] - [ 0.0019706100000000, -0.0018095600000000, -0.0029679700000000 ] - [ -0.0008522200000000, 0.0016496300000000, -0.0047677800000000 ] - [ -0.0002562000000000, -0.0006515800000000, -0.0011312600000000 ] - [ -0.0011729400000000, 0.0005322600000000, 0.0033760200000000 ] - [ 0.0002382100000000, 0.0001257000000000, 0.0023249600000000 ] - [ -0.0003078000000000, -0.0001602400000000, 0.0005262500000000 ] - [ -0.0167428700000000, -0.0270849300000000, 0.0190979600000000 ] - [ 0.0025374000000000, -0.0029448800000000, -0.0053287900000000 ] - [ -0.0011386500000000, 0.0003413800000000, -0.0007093800000000 ] - [ 0.0016993300000000, 0.0024041900000000, 0.0067064200000000 ] - [ -0.0034502100000000, 0.0023717800000000, 0.0056832400000000 ] - [ 0.0001674200000000, 0.0001413100000000, 0.0003894800000000 ] - [ -0.0001538000000000, 0.0071966700000000, 0.0053052300000000 ] - [ 0.0031613500000000, 0.0018964400000000, 0.0012560700000000 ] - [ -0.0006073000000000, 0.0004493900000000, -0.0003630200000000 ] - [ 0.0018333600000000, -0.0066409700000000, 0.0055016900000000 ] - [ -0.0021877500000000, -0.0009955200000000, -0.0005235900000000 ] - [ 0.0017542400000000, -0.0010129900000000, 0.0011147500000000 ] - [ 0.0013590000000000, -0.0032089600000000, -0.0114722600000000 ] - [ 0.0047555400000000, 0.0102739300000000, -0.0162424400000000 ] - [ 0.0000580500000000, -0.0005645800000000, -0.0011294800000000 ] - [ 0.0004172700000000, -0.0008541200000000, 0.0046512600000000 ] - [ -0.0006550500000000, -0.0002829800000000, 0.0064783400000000 ] - [ 0.0002160700000000, -0.0000821800000000, 0.0015032900000000 ] - [ -0.0036587600000000, 0.0278127200000000, -0.0030878200000000 ] - [ -0.0012885000000000, 0.0002179500000000, -0.0013825800000000 ] - [ 0.0003633200000000, 0.0017318300000000, -0.0068551700000000 ] - [ 0.0018651500000000, -0.0033382500000000, 0.0071388000000000 ] - [ 0.0006966500000000, -0.0005232100000000, 0.0008222500000000 ] - [ -0.0021791500000000, -0.0019199100000000, 0.0036402700000000 ] - [ 0.0025857300000000, 0.0003513200000000, -0.0041093500000000 ] - [ 0.0003135300000000, 0.0005229500000000, -0.0010382400000000 ] - [ -0.0016591900000000, -0.0033243200000000, -0.0007076400000000 ] - [ -0.0005996100000000, 0.0009970900000000, 0.0039391100000000 ] - [ -0.0004253200000000, 0.0004048000000000, 0.0008704200000000 ] - [ 0.0007826500000000, 0.0004520700000000, 0.0010050200000000 ] - [ -0.0089875800000000, 0.0037012000000000, 0.0069247800000000 ] - [ 0.0138253400000000, 0.0010084100000000, 0.0233599200000000 ] - [ 0.0003248100000000, 0.0001391900000000, 0.0000729400000000 ] - [ 0.0187733300000000, -0.0023606300000000, 0.0137342900000000 ] - [ -0.0226041500000000, -0.0131452100000000, 0.0153864700000000 ] - [ -0.0003333700000000, 0.0002650300000000, 0.0002517200000000 ]- atom: 85 displacement: [ 0.0010555777576904, 0.0000000000000000, -0.0099441317166191 ] forces: - [ 0.0779897000000000, -0.0571208800000000, -0.1460511400000000 ] - [ -0.0005363300000000, -0.0001595100000000, -0.0007092800000000 ] - [ 0.0020241100000000, 0.0012953500000000, -0.0022945300000000 ] - [ -0.0016503500000000, -0.0004461900000000, 0.0068204400000000 ] - [ 0.0004602700000000, -0.0003287200000000, 0.0009097500000000 ] - [ -0.0013653900000000, 0.0003581900000000, 0.0021135800000000 ] - [ 0.0004195600000000, -0.0017192000000000, -0.0018130800000000 ] - [ 0.0010259500000000, 0.0037417600000000, -0.0027704500000000 ] - [ 0.0000216000000000, -0.0001905300000000, -0.0006049000000000 ] - [ -0.0006159600000000, -0.0005232600000000, 0.0015404300000000 ] - [ -0.0006999500000000, -0.0001160000000000, 0.0015583300000000 ] - [ -0.0002685200000000, -0.0001837000000000, 0.0004029900000000 ] - [ -0.0061586000000000, -0.0021640200000000, 0.0068923600000000 ] - [ 0.0033191600000000, -0.0038037000000000, 0.0002450200000000 ] - [ -0.0002664900000000, 0.0001727500000000, -0.0001440100000000 ] - [ 0.0045723000000000, 0.0041537100000000, 0.0024098300000000 ] - [ -0.0060435000000000, 0.0039413200000000, 0.0054201400000000 ] - [ -0.0001587500000000, 0.0001712400000000, 0.0000259500000000 ] - [ 0.0001913300000000, 0.0050172700000000, -0.0002090300000000 ] - [ 0.0012775900000000, 0.0007461600000000, -0.0004750600000000 ] - [ 0.0008221100000000, -0.0010038900000000, -0.0014926500000000 ] - [ -0.0008085300000000, -0.0012104800000000, 0.0029482600000000 ] - [ -0.0007564800000000, -0.0003226500000000, 0.0006736100000000 ] - [ 0.0003606700000000, -0.0004011300000000, 0.0007530900000000 ] - [ -0.0032467700000000, -0.0094790500000000, -0.0013717500000000 ] - [ -0.0007188700000000, -0.0000016800000000, -0.0003335500000000 ] - [ 0.0022183300000000, -0.0019717200000000, 0.0002092000000000 ] - [ 0.0004897500000000, 0.0025338000000000, 0.0052058200000000 ] - [ 0.0012069300000000, -0.0000536300000000, 0.0011721400000000 ] - [ -0.0009385000000000, 0.0010575400000000, 0.0015960200000000 ] - [ -0.0088007800000000, -0.0094522400000000, -0.0032334400000000 ] - [ -0.0003960100000000, 0.0012570000000000, -0.0065808200000000 ] - [ -0.0004074800000000, 0.0000264900000000, -0.0009545900000000 ] - [ 0.0013472200000000, 0.0009482700000000, 0.0028419500000000 ] - [ 0.0004400900000000, 0.0003505600000000, 0.0035033800000000 ] - [ 0.0000174800000000, -0.0000239900000000, 0.0003079700000000 ] - [ -0.0006198600000000, -0.0006242700000000, 0.0009479000000000 ] - [ 0.0010666900000000, -0.0007318600000000, 0.0006838100000000 ] - [ -0.0000139200000000, -0.0000684600000000, -0.0000686000000000 ] - [ 0.0009015300000000, -0.0001163200000000, -0.0010540500000000 ] - [ -0.0031997200000000, 0.0045031000000000, 0.0001354800000000 ] - [ -0.0002988300000000, 0.0000813300000000, -0.0005412700000000 ] - [ -0.0632585200000000, -0.0491679300000000, -0.1055648600000000 ] - [ -0.0001234700000000, -0.0001231500000000, -0.0008294700000000 ] - [ -0.0007492400000000, 0.0017113400000000, -0.0031670400000000 ] - [ 0.0007088000000000, -0.0005493500000000, 0.0070029000000000 ] - [ 0.0002478900000000, -0.0000636600000000, 0.0012262800000000 ] - [ 0.0014937000000000, -0.0000329900000000, 0.0034100000000000 ] - [ 0.0474806900000000, 0.0720278700000000, -0.0756605100000000 ] - [ 0.0009020900000000, 0.0001169900000000, -0.0026250300000000 ] - [ -0.0001791100000000, 0.0004107700000000, -0.0007787100000000 ] - [ -0.0008188200000000, -0.0008821100000000, 0.0045671200000000 ] - [ -0.0014299700000000, -0.0012321500000000, 0.0024791900000000 ] - [ 0.0001002800000000, 0.0000652300000000, 0.0006430100000000 ] - [ 0.0015027200000000, -0.0029002100000000, -0.0009369200000000 ] - [ -0.0005964500000000, -0.0000266200000000, -0.0009048800000000 ] - [ 0.0005823700000000, -0.0008251400000000, -0.0003861800000000 ] - [ -0.0010031100000000, 0.0021820000000000, 0.0022199600000000 ] - [ 0.0002549700000000, 0.0009435400000000, 0.0009646700000000 ] - [ -0.0001247700000000, 0.0000895300000000, 0.0000516800000000 ] - [ -0.0048105600000000, 0.0058211100000000, -0.0005374400000000 ] - [ 0.0044697800000000, 0.0033590300000000, 0.0008550100000000 ] - [ -0.0001146300000000, 0.0001257300000000, -0.0002106700000000 ] - [ 0.0016073500000000, -0.0026788500000000, 0.0039311300000000 ] - [ -0.0029870100000000, -0.0036185400000000, 0.0022132800000000 ] - [ 0.0006844400000000, 0.0000961100000000, 0.0005104700000000 ] - [ 0.0028287300000000, -0.0080775700000000, 0.0049412400000000 ] - [ 0.0007242600000000, -0.0006141800000000, -0.0007197200000000 ] - [ -0.0010992200000000, 0.0000929800000000, -0.0000717700000000 ] - [ 0.0011806000000000, 0.0026714900000000, 0.0036943900000000 ] - [ -0.0017859900000000, 0.0012731700000000, 0.0006096200000000 ] - [ 0.0002301200000000, 0.0002003100000000, -0.0001918600000000 ] - [ 0.0020643200000000, 0.0013012800000000, -0.0039931100000000 ] - [ -0.0003866900000000, 0.0002715000000000, -0.0012849800000000 ] - [ -0.0006755900000000, -0.0002862600000000, -0.0011636300000000 ] - [ 0.0001001700000000, -0.0005199800000000, 0.0028248400000000 ] - [ 0.0002583600000000, 0.0000286800000000, 0.0009262000000000 ] - [ -0.0002905700000000, -0.0006567800000000, 0.0007858800000000 ] - [ -0.0370356000000000, 0.0305406000000000, -0.0568059900000000 ] - [ -0.0012677000000000, -0.0031966700000000, -0.0066957100000000 ] - [ 0.0000263400000000, -0.0001266500000000, -0.0007487900000000 ] - [ 0.0000058600000000, 0.0003696000000000, 0.0036208900000000 ] - [ 0.0020315000000000, 0.0005389500000000, 0.0044848300000000 ] - [ 0.0002494600000000, 0.0000604100000000, 0.0007791600000000 ] - [ -0.0233916100000000, 0.0080537800000000, 0.4207942800000000 ] - [ 0.0008518900000000, -0.0005833800000000, 0.0031557700000000 ] - [ 0.0001011000000000, -0.0000294300000000, 0.0030680000000000 ] - [ 0.0014664800000000, -0.0008850500000000, -0.0095235900000000 ] - [ -0.0006818100000000, 0.0019262400000000, -0.0026110900000000 ] - [ -0.0004618300000000, -0.0010802100000000, -0.0025866600000000 ] - [ -0.0020658100000000, 0.0018365500000000, 0.0028066700000000 ] - [ 0.0007503700000000, -0.0016303900000000, 0.0045946800000000 ] - [ 0.0001579700000000, 0.0006655600000000, 0.0009528800000000 ] - [ 0.0010681400000000, -0.0005049900000000, -0.0035541700000000 ] - [ -0.0003315700000000, -0.0001114900000000, -0.0025095100000000 ] - [ 0.0002051700000000, 0.0001736200000000, -0.0007065300000000 ] - [ 0.0165709400000000, 0.0269115200000000, -0.0193137700000000 ] - [ -0.0026396900000000, 0.0029326600000000, 0.0051230400000000 ] - [ 0.0010394400000000, -0.0003536300000000, 0.0005264100000000 ] - [ -0.0017817900000000, -0.0024466700000000, -0.0068974900000000 ] - [ 0.0033518800000000, -0.0023814300000000, -0.0058484400000000 ] - [ -0.0002704600000000, -0.0001549900000000, -0.0005663200000000 ] - [ 0.0003251300000000, -0.0071462600000000, -0.0051100200000000 ] - [ -0.0030696100000000, -0.0019169300000000, -0.0010842200000000 ] - [ 0.0006957500000000, -0.0004565600000000, 0.0005308900000000 ] - [ -0.0017712500000000, 0.0066813600000000, -0.0053473000000000 ] - [ 0.0022934000000000, 0.0009871200000000, 0.0007075700000000 ] - [ -0.0016568000000000, 0.0009962500000000, -0.0009262900000000 ] - [ -0.0015261100000000, 0.0027196300000000, 0.0116421400000000 ] - [ -0.0049723500000000, -0.0108218900000000, 0.0165362000000000 ] - [ -0.0002382300000000, 0.0001014900000000, 0.0013772000000000 ] - [ -0.0006101800000000, 0.0003974900000000, -0.0044043000000000 ] - [ 0.0004923700000000, -0.0001756000000000, -0.0062321100000000 ] - [ -0.0003959700000000, -0.0003801600000000, -0.0012566100000000 ] - [ 0.0038597500000000, -0.0282727400000000, 0.0028798600000000 ] - [ 0.0014620700000000, -0.0006800100000000, 0.0011359300000000 ] - [ -0.0001841300000000, -0.0021924600000000, 0.0066385800000000 ] - [ -0.0016810300000000, 0.0028527800000000, -0.0073914900000000 ] - [ -0.0005189500000000, 0.0000602000000000, -0.0010712800000000 ] - [ 0.0023503500000000, 0.0014521200000000, -0.0038927300000000 ] - [ -0.0024074200000000, 0.0001258000000000, 0.0038497300000000 ] - [ -0.0001377900000000, -0.0000607000000000, 0.0007885100000000 ] - [ 0.0018399300000000, 0.0037957400000000, 0.0004501000000000 ] - [ 0.0007840300000000, -0.0005225300000000, -0.0041792600000000 ] - [ 0.0006025300000000, 0.0000603000000000, -0.0011156500000000 ] - [ -0.0006102600000000, 0.0000094000000000, -0.0012475800000000 ] - [ 0.0087398700000000, -0.0032601700000000, -0.0066563100000000 ] - [ -0.0138907000000000, -0.0004926200000000, -0.0231017800000000 ] - [ -0.0005076000000000, 0.0003241100000000, 0.0001704300000000 ] - [ -0.0191161900000000, 0.0028679300000000, -0.0134872500000000 ] - [ 0.0225541100000000, 0.0135544400000000, -0.0151859100000000 ] - [ 0.0001559200000000, 0.0001959500000000, -0.0000009000000000 ]- atom: 109 displacement: [ 0.0099999906720485, 0.0000000000000000, 0.0000136586581441 ] forces: - [ -0.0039629200000000, 0.0036809400000000, 0.0023322600000000 ] - [ -0.0023081700000000, -0.0002623200000000, 0.0005073700000000 ] - [ 0.0036991300000000, -0.0043736000000000, -0.0042804000000000 ] - [ 0.0005682600000000, 0.0006930600000000, -0.0006911800000000 ] - [ -0.0016940700000000, -0.0001977200000000, 0.0006321600000000 ] - [ 0.0013913000000000, -0.0006482700000000, 0.0000880700000000 ] - [ 0.0132228600000000, 0.0057204100000000, -0.0036761700000000 ] - [ -0.0029023000000000, -0.0016940300000000, 0.0011655500000000 ] - [ -0.0032459300000000, 0.0020323200000000, -0.0002582900000000 ] - [ 0.0024450000000000, -0.0001183900000000, -0.0006240700000000 ] - [ -0.0012608300000000, -0.0005784000000000, -0.0001689600000000 ] - [ -0.0013582700000000, 0.0006110600000000, 0.0006523900000000 ] - [ 0.0026246700000000, -0.0002795000000000, -0.0007084900000000 ] - [ -0.0013327900000000, 0.0009551500000000, -0.0002463200000000 ] - [ -0.0010919100000000, -0.0004093100000000, 0.0007247600000000 ] - [ 0.0018761900000000, 0.0000502300000000, -0.0000242300000000 ] - [ -0.0016700300000000, 0.0008114600000000, 0.0007166300000000 ] - [ -0.0004633900000000, -0.0006343200000000, -0.0005476500000000 ] - [ -0.0086515800000000, -0.0052182300000000, -0.0042331300000000 ] - [ -0.0030028200000000, 0.0001547900000000, 0.0011259900000000 ] - [ 0.0190387100000000, -0.0022399400000000, -0.0052238100000000 ] - [ -0.0008947600000000, -0.0001713800000000, 0.0020074600000000 ] - [ -0.0017337200000000, 0.0001753000000000, 0.0001856700000000 ] - [ 0.0023067100000000, 0.0023299800000000, -0.0040410200000000 ] - [ -0.0029398100000000, 0.0007478600000000, 0.0029795300000000 ] - [ -0.0029218500000000, 0.0004683300000000, -0.0015242700000000 ] - [ 0.0147947500000000, -0.0008783100000000, 0.0121675900000000 ] - [ -0.0030751300000000, 0.0010841500000000, -0.0043438100000000 ] - [ -0.0024193700000000, 0.0003664100000000, -0.0003618400000000 ] - [ 0.0042527400000000, -0.0035786200000000, 0.0076062700000000 ] - [ 0.0039077200000000, 0.0014931000000000, -0.0003401200000000 ] - [ -0.0017970700000000, -0.0008823300000000, -0.0005777700000000 ] - [ -0.0013868500000000, -0.0004119100000000, -0.0005109600000000 ] - [ 0.0015579200000000, 0.0004953300000000, 0.0007301500000000 ] - [ -0.0009145100000000, -0.0002666300000000, -0.0005097800000000 ] - [ -0.0005659500000000, -0.0000642700000000, -0.0006486100000000 ] - [ 0.0032052100000000, -0.0000672500000000, 0.0017082900000000 ] - [ -0.0014124500000000, -0.0004505000000000, -0.0016810800000000 ] - [ -0.0013218800000000, 0.0010739900000000, -0.0002820900000000 ] - [ 0.0034946300000000, -0.0023578100000000, 0.0021696800000000 ] - [ -0.0013817100000000, 0.0001224200000000, 0.0000197100000000 ] - [ -0.0018820300000000, 0.0016755900000000, -0.0014165300000000 ] - [ -0.0057961900000000, 0.0023302400000000, -0.0026554400000000 ] - [ -0.0031294200000000, -0.0011813700000000, -0.0003102300000000 ] - [ 0.0214895700000000, 0.0122747400000000, -0.0023456400000000 ] - [ 0.0001805100000000, 0.0003943800000000, 0.0005995700000000 ] - [ -0.0020032500000000, -0.0003863300000000, -0.0012177100000000 ] - [ 0.0021665200000000, -0.0008444300000000, 0.0017545400000000 ] - [ 0.0024345100000000, 0.0068341200000000, -0.0037461200000000 ] - [ -0.0019437800000000, -0.0004824500000000, 0.0002645100000000 ] - [ -0.0022902600000000, -0.0038832400000000, 0.0010855500000000 ] - [ 0.0009550700000000, 0.0005882600000000, -0.0000908700000000 ] - [ -0.0012769400000000, -0.0003050900000000, 0.0002388500000000 ] - [ 0.0002280900000000, -0.0002660100000000, -0.0001167500000000 ] - [ -0.0011449900000000, -0.0039799000000000, 0.0050313300000000 ] - [ -0.0020096700000000, 0.0006614700000000, 0.0005968300000000 ] - [ -0.0028280000000000, 0.0037102600000000, -0.0026470000000000 ] - [ 0.0031222700000000, -0.0057137800000000, -0.0049207600000000 ] - [ -0.0018271700000000, 0.0002625300000000, 0.0000796800000000 ] - [ -0.0038980700000000, 0.0030248500000000, 0.0050794900000000 ] - [ 0.0193319500000000, -0.0023925900000000, 0.0148072300000000 ] - [ -0.0036839300000000, -0.0005102100000000, -0.0014149500000000 ] - [ -0.0061557300000000, -0.0032597300000000, 0.0027369700000000 ] - [ 0.0036694500000000, 0.0006931700000000, 0.0042459200000000 ] - [ -0.0025932800000000, -0.0005983900000000, -0.0005287800000000 ] - [ -0.0026102400000000, -0.0005854400000000, -0.0031448900000000 ] - [ 0.0013665700000000, -0.0002895300000000, -0.0010041300000000 ] - [ -0.0021324000000000, 0.0008504400000000, -0.0004516600000000 ] - [ 0.0003018200000000, 0.0002483400000000, 0.0010856800000000 ] - [ 0.0009049700000000, -0.0003315700000000, 0.0007532800000000 ] - [ -0.0018097700000000, 0.0006462300000000, -0.0004897200000000 ] - [ 0.0007297500000000, 0.0000273000000000, -0.0001628800000000 ] - [ 0.0002181700000000, -0.0019162100000000, 0.0003921300000000 ] - [ -0.0025049900000000, -0.0007720000000000, -0.0004881000000000 ] - [ 0.0011421100000000, 0.0023945700000000, -0.0006524400000000 ] - [ 0.0009953400000000, -0.0007344400000000, -0.0002621800000000 ] - [ -0.0018480200000000, -0.0005961100000000, -0.0006770700000000 ] - [ 0.0008438400000000, 0.0010304100000000, 0.0008455300000000 ] - [ 0.0206299100000000, -0.0093172600000000, -0.0023380800000000 ] - [ -0.0035216700000000, 0.0014199000000000, -0.0001501200000000 ] - [ -0.0057271600000000, -0.0033848500000000, -0.0034721000000000 ] - [ 0.0028876300000000, 0.0003977100000000, 0.0002182200000000 ] - [ -0.0024243900000000, 0.0005951200000000, -0.0012362900000000 ] - [ 0.0000691900000000, -0.0007639100000000, 0.0005540700000000 ] - [ 0.0134316700000000, -0.0174126500000000, 0.0029146500000000 ] - [ 0.0052382500000000, -0.0000867400000000, 0.0007867300000000 ] - [ 0.0091737400000000, 0.0185820000000000, 0.0059193600000000 ] - [ -0.0016522300000000, -0.0005395100000000, 0.0004331900000000 ] - [ 0.0034683900000000, -0.0001572700000000, 0.0007630000000000 ] - [ -0.0011259300000000, 0.0008563200000000, -0.0005996300000000 ] - [ -0.0033113400000000, 0.0114216700000000, -0.0041477000000000 ] - [ 0.0039247500000000, 0.0008250400000000, -0.0010575300000000 ] - [ 0.0031840100000000, -0.0060783600000000, 0.0005165500000000 ] - [ -0.0057939900000000, 0.0036718800000000, 0.0010925800000000 ] - [ 0.0029000100000000, 0.0003070500000000, 0.0008405000000000 ] - [ 0.0018615300000000, -0.0038477700000000, -0.0021554800000000 ] - [ -0.0062818400000000, -0.0026781400000000, 0.0017506500000000 ] - [ 0.0032364200000000, -0.0001716900000000, 0.0004856400000000 ] - [ 0.0019009000000000, 0.0020243300000000, -0.0016390800000000 ] - [ -0.0023844700000000, -0.0002931400000000, -0.0010213600000000 ] - [ 0.0024548200000000, -0.0003224900000000, -0.0003386000000000 ] - [ -0.0000697700000000, 0.0004326500000000, 0.0006091300000000 ] - [ 0.0098836500000000, 0.0056666200000000, 0.0202916700000000 ] - [ 0.0052943800000000, 0.0006510600000000, 0.0004043300000000 ] - [ 0.0121707800000000, 0.0043611200000000, -0.0212412200000000 ] - [ 0.0022470900000000, -0.0017460900000000, -0.0086012000000000 ] - [ 0.0044558900000000, -0.0003811200000000, 0.0009709100000000 ] - [ 0.0055684500000000, -0.0035102700000000, 0.0146358200000000 ] - [ -0.1107564700000000, 0.0038432000000000, -0.0080118700000000 ] - [ 0.0105332700000000, -0.0007326200000000, -0.0010163900000000 ] - [ 0.0104630500000000, -0.0006964400000000, 0.0009761500000000 ] - [ -0.0062813000000000, 0.0004471500000000, -0.0021493000000000 ] - [ 0.0025378300000000, -0.0003446300000000, 0.0019375300000000 ] - [ 0.0025474400000000, -0.0001218300000000, 0.0011835300000000 ] - [ 0.0014257200000000, -0.0015847700000000, -0.0015093800000000 ] - [ 0.0028406800000000, -0.0002655300000000, 0.0003996600000000 ] - [ -0.0043213500000000, 0.0012377200000000, 0.0008622500000000 ] - [ 0.0001595300000000, -0.0003290200000000, 0.0007511200000000 ] - [ 0.0024046000000000, -0.0001777800000000, -0.0001192200000000 ] - [ -0.0021407900000000, -0.0005773000000000, -0.0012391000000000 ] - [ 0.0027800600000000, 0.0070139000000000, 0.0004274000000000 ] - [ 0.0041087300000000, -0.0010283000000000, -0.0003966100000000 ] - [ -0.0096517000000000, -0.0147469600000000, 0.0006274400000000 ] - [ 0.0009214400000000, 0.0015497700000000, -0.0010193300000000 ] - [ 0.0027079100000000, -0.0004307400000000, 0.0008504400000000 ] - [ -0.0034370600000000, -0.0014706400000000, -0.0008782800000000 ] - [ -0.0167589700000000, -0.0018679900000000, -0.0053393600000000 ] - [ 0.0040848300000000, -0.0021161200000000, 0.0037613000000000 ] - [ 0.0037310000000000, 0.0023535000000000, -0.0017980200000000 ] - [ -0.0167878300000000, 0.0021174200000000, -0.0080518300000000 ] - [ 0.0037279700000000, -0.0007535800000000, -0.0017785700000000 ] - [ 0.0040847000000000, 0.0022590500000000, 0.0034731200000000 ]- atom: 109 displacement: [ -0.0099999906720485, 0.0000000000000000, -0.0000136586581441 ] forces: - [ 0.0041250700000000, -0.0038739400000000, -0.0021113800000000 ] - [ 0.0024419000000000, 0.0000780000000000, -0.0002863000000000 ] - [ -0.0035945600000000, 0.0041826100000000, 0.0045114200000000 ] - [ -0.0004265800000000, -0.0008807300000000, 0.0009046400000000 ] - [ 0.0018264700000000, 0.0000101300000000, -0.0004166500000000 ] - [ -0.0012665300000000, 0.0004578500000000, 0.0001296100000000 ] - [ -0.0133273800000000, -0.0058230400000000, 0.0034193900000000 ] - [ 0.0027637600000000, 0.0014886300000000, -0.0013742200000000 ] - [ 0.0031164300000000, -0.0022426600000000, 0.0000441600000000 ] - [ -0.0025711700000000, -0.0000740500000000, 0.0004029900000000 ] - [ 0.0011314600000000, 0.0003845600000000, -0.0000524100000000 ] - [ 0.0012188800000000, -0.0008029100000000, -0.0008691600000000 ] - [ -0.0027521700000000, 0.0004688000000000, 0.0004955300000000 ] - [ 0.0012031100000000, -0.0007591300000000, 0.0000264400000000 ] - [ 0.0009532800000000, 0.0006058900000000, -0.0009427700000000 ] - [ -0.0020041700000000, 0.0001296600000000, -0.0001990400000000 ] - [ 0.0015434700000000, -0.0006160000000000, -0.0009364500000000 ] - [ 0.0003231800000000, 0.0008313200000000, 0.0003341700000000 ] - [ 0.0087089900000000, 0.0053476400000000, 0.0043745200000000 ] - [ 0.0031381800000000, 0.0000309000000000, -0.0009130500000000 ] - [ -0.0197076600000000, 0.0029785700000000, 0.0061312400000000 ] - [ 0.0010353900000000, 0.0003593200000000, -0.0017877800000000 ] - [ 0.0018632200000000, 0.0000133900000000, 0.0000357500000000 ] - [ -0.0021847400000000, -0.0021193800000000, 0.0042326900000000 ] - [ 0.0029619600000000, -0.0007799400000000, -0.0024744900000000 ] - [ 0.0029523400000000, -0.0005084900000000, 0.0020108800000000 ] - [ -0.0148505000000000, 0.0007783200000000, -0.0121212500000000 ] - [ 0.0031072500000000, -0.0011146000000000, 0.0047960900000000 ] - [ 0.0024412900000000, -0.0004049200000000, 0.0008291600000000 ] - [ -0.0042427700000000, 0.0035487800000000, -0.0071564500000000 ] - [ -0.0039331800000000, -0.0015115000000000, -0.0001292400000000 ] - [ 0.0017771100000000, 0.0008412000000000, 0.0001093200000000 ] - [ 0.0013559200000000, 0.0003715900000000, 0.0000324700000000 ] - [ -0.0015807200000000, -0.0005316400000000, -0.0012115300000000 ] - [ 0.0008937900000000, 0.0002288600000000, 0.0000344900000000 ] - [ 0.0005357300000000, 0.0000252700000000, 0.0001710900000000 ] - [ -0.0032273200000000, 0.0001067400000000, -0.0021721300000000 ] - [ 0.0013899200000000, 0.0004819200000000, 0.0012022500000000 ] - [ 0.0012916000000000, -0.0010360400000000, -0.0001980000000000 ] - [ -0.0035220000000000, 0.0024219600000000, -0.0026908300000000 ] - [ 0.0013648100000000, -0.0000901000000000, -0.0004910400000000 ] - [ 0.0018531300000000, -0.0016411300000000, 0.0009422800000000 ] - [ 0.0058156400000000, -0.0022585400000000, 0.0031285400000000 ] - [ 0.0031593100000000, 0.0012266700000000, 0.0007828700000000 ] - [ -0.0216676700000000, -0.0128637500000000, 0.0030801500000000 ] - [ -0.0001473100000000, -0.0003522000000000, -0.0001203800000000 ] - [ 0.0020263300000000, 0.0004229300000000, 0.0016980800000000 ] - [ -0.0021494400000000, 0.0008786200000000, -0.0012981400000000 ] - [ -0.0024198900000000, -0.0068232000000000, 0.0037495200000000 ] - [ 0.0019461700000000, 0.0004886800000000, -0.0002662900000000 ] - [ 0.0022724500000000, 0.0038963100000000, -0.0010945600000000 ] - [ -0.0009474700000000, -0.0005854300000000, 0.0000868300000000 ] - [ 0.0012788000000000, 0.0003079500000000, -0.0002405900000000 ] - [ -0.0002350300000000, 0.0002646500000000, 0.0001169500000000 ] - [ 0.0011874700000000, 0.0039295600000000, -0.0050251200000000 ] - [ 0.0020100300000000, -0.0006647000000000, -0.0005938000000000 ] - [ 0.0028113300000000, -0.0037090900000000, 0.0026844100000000 ] - [ -0.0030959100000000, 0.0057067300000000, 0.0049092000000000 ] - [ 0.0018270500000000, -0.0002674900000000, -0.0000854900000000 ] - [ 0.0038847700000000, -0.0030332200000000, -0.0050757400000000 ] - [ -0.0191496500000000, 0.0024028900000000, -0.0141819800000000 ] - [ 0.0037431600000000, 0.0006781500000000, 0.0014582800000000 ] - [ 0.0062356900000000, 0.0034296700000000, -0.0027122200000000 ] - [ -0.0035782500000000, -0.0005199300000000, -0.0041930500000000 ] - [ 0.0026609600000000, 0.0007639900000000, 0.0005831500000000 ] - [ 0.0026424700000000, 0.0007439100000000, 0.0031879600000000 ] - [ -0.0014184500000000, 0.0004516300000000, 0.0009581000000000 ] - [ 0.0020658300000000, -0.0006865500000000, 0.0003986900000000 ] - [ -0.0003840300000000, -0.0000694200000000, -0.0011370600000000 ] - [ -0.0009616500000000, 0.0004936400000000, -0.0008070300000000 ] - [ 0.0017442900000000, -0.0004815100000000, 0.0004393100000000 ] - [ -0.0008081900000000, 0.0001410300000000, 0.0001075800000000 ] - [ -0.0002244200000000, 0.0017822300000000, -0.0004502600000000 ] - [ 0.0024376700000000, 0.0006034100000000, 0.0004389100000000 ] - [ -0.0012350300000000, -0.0025675200000000, 0.0005938300000000 ] - [ -0.0010539800000000, 0.0005704200000000, 0.0002125200000000 ] - [ 0.0017797500000000, 0.0004293300000000, 0.0006235800000000 ] - [ -0.0009192300000000, -0.0011973300000000, -0.0009029300000000 ] - [ -0.0200168100000000, 0.0083707500000000, 0.0019653400000000 ] - [ 0.0035846100000000, -0.0015756600000000, 0.0002077200000000 ] - [ 0.0058263900000000, 0.0032784500000000, 0.0035598300000000 ] - [ -0.0028121300000000, -0.0005669500000000, -0.0001557500000000 ] - [ 0.0024898200000000, -0.0007584400000000, 0.0012836900000000 ] - [ -0.0000121700000000, 0.0006026200000000, -0.0005121700000000 ] - [ -0.0133505200000000, 0.0173287500000000, -0.0027981000000000 ] - [ -0.0051413400000000, 0.0000932000000000, -0.0006101100000000 ] - [ -0.0090348100000000, -0.0187363200000000, -0.0057518800000000 ] - [ 0.0017316000000000, 0.0005531900000000, -0.0002533400000000 ] - [ -0.0033682900000000, 0.0001678400000000, -0.0005824400000000 ] - [ 0.0012439700000000, -0.0008409100000000, 0.0007882800000000 ] - [ 0.0030634100000000, -0.0114327300000000, 0.0040975400000000 ] - [ -0.0040254300000000, -0.0007987800000000, 0.0008680500000000 ] - [ -0.0032690900000000, 0.0061307600000000, -0.0007000100000000 ] - [ 0.0056797900000000, -0.0036488000000000, -0.0012753700000000 ] - [ -0.0030002400000000, -0.0002845500000000, -0.0010106000000000 ] - [ -0.0019506800000000, 0.0038679500000000, 0.0019848500000000 ] - [ 0.0061628800000000, 0.0026532400000000, -0.0019376700000000 ] - [ -0.0033397200000000, 0.0001508400000000, -0.0006636900000000 ] - [ -0.0019876400000000, -0.0020502800000000, 0.0014689500000000 ] - [ 0.0022716500000000, 0.0002769200000000, 0.0008533200000000 ] - [ -0.0025588000000000, 0.0003051600000000, 0.0001605200000000 ] - [ -0.0000138700000000, -0.0004511200000000, -0.0007887100000000 ] - [ -0.0098396600000000, -0.0056911800000000, -0.0199414800000000 ] - [ -0.0051890800000000, -0.0006631600000000, -0.0002171200000000 ] - [ -0.0121013700000000, -0.0043247500000000, 0.0215519200000000 ] - [ -0.0021747900000000, 0.0017394000000000, 0.0087374300000000 ] - [ -0.0043581000000000, 0.0003707500000000, -0.0008016400000000 ] - [ -0.0053611200000000, 0.0034392800000000, -0.0144589000000000 ] - [ 0.1110047100000000, -0.0032383200000000, 0.0074561200000000 ] - [ -0.0106431900000000, 0.0002549800000000, 0.0012456400000000 ] - [ -0.0107081400000000, 0.0002468800000000, -0.0007261800000000 ] - [ 0.0060977700000000, -0.0009118700000000, 0.0024147100000000 ] - [ -0.0027203200000000, -0.0001185100000000, -0.0016820800000000 ] - [ -0.0027127400000000, -0.0003402600000000, -0.0009273100000000 ] - [ -0.0012684400000000, 0.0011139500000000, 0.0012614000000000 ] - [ -0.0026589200000000, -0.0002023000000000, -0.0006506700000000 ] - [ 0.0045209300000000, -0.0017168100000000, -0.0011073500000000 ] - [ 0.0000059400000000, -0.0001357600000000, -0.0009993200000000 ] - [ -0.0022214900000000, -0.0002881400000000, -0.0001260800000000 ] - [ 0.0023259100000000, 0.0001110800000000, 0.0009897200000000 ] - [ -0.0026301500000000, -0.0064884400000000, -0.0006983300000000 ] - [ -0.0039287400000000, 0.0015040800000000, 0.0001535100000000 ] - [ 0.0099456900000000, 0.0151779400000000, -0.0009189000000000 ] - [ -0.0007542100000000, -0.0010788900000000, 0.0007718000000000 ] - [ -0.0025254900000000, 0.0008977300000000, -0.0011009200000000 ] - [ 0.0036258900000000, 0.0019280200000000, 0.0006503300000000 ] - [ 0.0166102500000000, 0.0023833800000000, 0.0055179600000000 ] - [ -0.0042610700000000, 0.0025640100000000, -0.0034936500000000 ] - [ -0.0039105200000000, -0.0019051300000000, 0.0020631300000000 ] - [ 0.0165735000000000, -0.0015577300000000, 0.0083905400000000 ] - [ -0.0039133600000000, 0.0012002800000000, 0.0020185600000000 ] - [ -0.0042619900000000, -0.0017998700000000, -0.0032613300000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0058445900000000, -0.0050736800000000, -0.0023790900000000 ] - [ -0.0003749400000000, -0.0007206400000000, 0.0001090000000000 ] - [ -0.0021340400000000, -0.0082528400000000, -0.0062087100000000 ] - [ 0.0006415500000000, -0.0009629700000000, 0.0004537600000000 ] - [ 0.0001723200000000, -0.0004121200000000, -0.0000332100000000 ] - [ -0.0014327600000000, -0.0019373100000000, 0.0017022500000000 ] - [ 0.0058976600000000, 0.0427296600000000, -0.0013376900000000 ] - [ -0.0011174400000000, 0.0008296100000000, 0.0001703500000000 ] - [ 0.0028169000000000, 0.0002751900000000, 0.0001180700000000 ] - [ -0.0000029200000000, 0.0011342000000000, -0.0007205400000000 ] - [ -0.0002738100000000, 0.0003452200000000, -0.0001648600000000 ] - [ 0.0008221400000000, 0.0000957600000000, -0.0008902900000000 ] - [ 0.0001849500000000, -0.0051510400000000, 0.0006068500000000 ] - [ 0.0001817900000000, -0.0009912400000000, -0.0000790800000000 ] - [ -0.0004496900000000, -0.0012588400000000, 0.0006311900000000 ] - [ 0.0005193000000000, -0.0046307400000000, -0.0013588100000000 ] - [ 0.0000191800000000, -0.0010114800000000, -0.0002397500000000 ] - [ -0.0004799500000000, -0.0013736300000000, -0.0006107400000000 ] - [ -0.0029682300000000, 0.0049153800000000, -0.0029368000000000 ] - [ 0.0002483600000000, 0.0008632000000000, 0.0000855100000000 ] - [ 0.0023625700000000, 0.0152583100000000, -0.0040270500000000 ] - [ -0.0012173100000000, 0.0021532200000000, 0.0015816600000000 ] - [ 0.0002302200000000, 0.0007260400000000, 0.0000331800000000 ] - [ -0.0000178700000000, 0.0029318500000000, -0.0005366200000000 ] - [ 0.0007425200000000, 0.0035970000000000, -0.0008509300000000 ] - [ -0.0004884600000000, 0.0010012900000000, 0.0000994300000000 ] - [ 0.0014189400000000, 0.0137168400000000, 0.0092565900000000 ] - [ 0.0011171900000000, 0.0017903700000000, 0.0007932100000000 ] - [ 0.0000597600000000, 0.0004086100000000, 0.0001650000000000 ] - [ -0.0025382000000000, 0.0068303200000000, -0.0020223600000000 ] - [ -0.0019435200000000, -0.0088517700000000, -0.0007617500000000 ] - [ -0.0008343700000000, -0.0015849900000000, -0.0004674700000000 ] - [ -0.0003090900000000, -0.0020569400000000, -0.0002406100000000 ] - [ -0.0003858700000000, -0.0017357100000000, -0.0003729300000000 ] - [ -0.0002717900000000, -0.0005700300000000, -0.0003541700000000 ] - [ 0.0000271500000000, -0.0007261600000000, -0.0003450200000000 ] - [ -0.0011759900000000, -0.0026658400000000, -0.0048773200000000 ] - [ -0.0005447900000000, -0.0004547100000000, -0.0012751100000000 ] - [ 0.0008261700000000, -0.0007596200000000, -0.0002579300000000 ] - [ 0.0023766700000000, -0.0076887200000000, 0.0085702100000000 ] - [ -0.0006289500000000, -0.0003855900000000, -0.0001044100000000 ] - [ 0.0014657900000000, -0.0008562700000000, 0.0008787300000000 ] - [ 0.0067272300000000, 0.0008410700000000, 0.0044377900000000 ] - [ -0.0001683400000000, 0.0003833300000000, 0.0005912500000000 ] - [ 0.0065081700000000, 0.0196642200000000, -0.0041988400000000 ] - [ 0.0006807900000000, 0.0003628500000000, 0.0002987300000000 ] - [ -0.0002137800000000, 0.0002644600000000, -0.0004472200000000 ] - [ -0.0012706400000000, 0.0011564700000000, -0.0028594500000000 ] - [ 0.0002759100000000, -0.0091996500000000, 0.0038118100000000 ] - [ -0.0000676400000000, -0.0007449900000000, 0.0002651700000000 ] - [ -0.0059432400000000, -0.0084113900000000, 0.0021277000000000 ] - [ -0.0000136200000000, -0.0013442800000000, 0.0002482000000000 ] - [ -0.0000890100000000, -0.0004366900000000, 0.0000820300000000 ] - [ -0.0007202400000000, -0.0011647200000000, 0.0002878400000000 ] - [ -0.0089048400000000, 0.0055424900000000, 0.0103737700000000 ] - [ -0.0003090000000000, 0.0007324900000000, 0.0003508900000000 ] - [ 0.0007151300000000, 0.0030159200000000, 0.0030893400000000 ] - [ -0.0012733000000000, 0.0040476400000000, -0.0006944200000000 ] - [ -0.0001847000000000, 0.0004951900000000, 0.0000898000000000 ] - [ 0.0034104700000000, -0.0006725700000000, -0.0042747400000000 ] - [ -0.0035006100000000, 0.0170168400000000, -0.0108765800000000 ] - [ 0.0005911500000000, 0.0011238700000000, 0.0001625700000000 ] - [ 0.0020330000000000, 0.0065933000000000, -0.0002049200000000 ] - [ 0.0018684700000000, 0.0051924600000000, -0.0019110400000000 ] - [ 0.0003846000000000, 0.0007815800000000, -0.0001727000000000 ] - [ -0.0002544100000000, 0.0017718000000000, -0.0009225600000000 ] - [ 0.0000852500000000, -0.0038138200000000, -0.0007763600000000 ] - [ 0.0001466200000000, -0.0005457100000000, -0.0001405300000000 ] - [ 0.0030141400000000, -0.0056040800000000, -0.0010206800000000 ] - [ -0.0000180900000000, -0.0017515400000000, 0.0004041200000000 ] - [ 0.0001262200000000, -0.0004503900000000, -0.0000467900000000 ] - [ 0.0009365600000000, -0.0018044200000000, 0.0004050900000000 ] - [ -0.0087830700000000, -0.0085580300000000, 0.0018762700000000 ] - [ -0.0001502200000000, -0.0004757300000000, 0.0001051600000000 ] - [ 0.0035198000000000, -0.0037901000000000, 0.0032025100000000 ] - [ -0.0010193600000000, -0.0006875900000000, -0.0004761900000000 ] - [ -0.0000963500000000, -0.0002669900000000, -0.0000098300000000 ] - [ 0.0003181800000000, -0.0011012100000000, 0.0000526700000000 ] - [ -0.0096538500000000, 0.0186901300000000, 0.0052608700000000 ] - [ 0.0004686800000000, 0.0003146400000000, 0.0001407200000000 ] - [ -0.0079320700000000, 0.0022428900000000, -0.0040806400000000 ] - [ 0.0015920400000000, 0.0008229700000000, 0.0031696300000000 ] - [ 0.0003700800000000, 0.0001720400000000, 0.0004898500000000 ] - [ -0.0008284300000000, 0.0005429900000000, -0.0002700500000000 ] - [ -0.0211791000000000, 0.0168076800000000, -0.0051723300000000 ] - [ 0.0000475700000000, 0.0003594200000000, -0.0002464800000000 ] - [ 0.0251267800000000, 0.0184668900000000, 0.0133710100000000 ] - [ -0.0013441400000000, 0.0012364500000000, -0.0006918000000000 ] - [ -0.0000033400000000, 0.0005299300000000, 0.0002330900000000 ] - [ 0.0021441300000000, 0.0000573700000000, 0.0002575600000000 ] - [ 0.0196695600000000, 0.0223900000000000, -0.0263292700000000 ] - [ 0.0008558700000000, -0.0002670600000000, -0.0004441300000000 ] - [ -0.0053401300000000, 0.0005171400000000, -0.0026311800000000 ] - [ 0.0021672700000000, -0.0000799900000000, 0.0032653200000000 ] - [ 0.0004417300000000, -0.0003794400000000, 0.0002573900000000 ] - [ -0.0019827100000000, 0.0019466100000000, 0.0014001800000000 ] - [ 0.0025815400000000, 0.0111591300000000, 0.0003218300000000 ] - [ 0.0000020500000000, 0.0015652100000000, 0.0002116900000000 ] - [ 0.0006091100000000, 0.0069665400000000, -0.0035997300000000 ] - [ -0.0004971500000000, 0.0039343000000000, 0.0006211500000000 ] - [ -0.0000428900000000, 0.0008853100000000, 0.0000843100000000 ] - [ -0.0004344900000000, 0.0025481600000000, 0.0000887100000000 ] - [ -0.0026682600000000, -0.0124779800000000, 0.0024041600000000 ] - [ -0.0002694100000000, -0.0010373200000000, 0.0000206700000000 ] - [ -0.0074224300000000, -0.0159117100000000, 0.0126995500000000 ] - [ 0.0026254000000000, -0.0122542100000000, -0.0031431900000000 ] - [ 0.0000250600000000, -0.0012471700000000, 0.0001777300000000 ] - [ 0.0019724900000000, -0.0075570000000000, -0.0004275400000000 ] - [ 0.0032414400000000, -0.1778842700000000, -0.0015074500000000 ] - [ -0.0005673400000000, -0.0058326400000000, -0.0004743500000000 ] - [ -0.0005691500000000, -0.0058311100000000, -0.0017690500000000 ] - [ 0.0005827700000000, -0.0042925700000000, 0.0008313900000000 ] - [ 0.0000186300000000, -0.0018780200000000, -0.0001522100000000 ] - [ -0.0001975400000000, -0.0018758300000000, 0.0006521700000000 ] - [ 0.0014492800000000, 0.0062583600000000, -0.0009265300000000 ] - [ 0.0001187700000000, 0.0018698900000000, -0.0000722900000000 ] - [ -0.0013920400000000, 0.0129898700000000, -0.0010437000000000 ] - [ 0.0001894500000000, 0.0020332700000000, -0.0000243400000000 ] - [ 0.0000338800000000, 0.0009498500000000, -0.0001100000000000 ] - [ 0.0004292700000000, 0.0051397800000000, 0.0003139000000000 ] - [ 0.0068566000000000, 0.0033680200000000, 0.0038997800000000 ] - [ -0.0011768700000000, 0.0011295600000000, 0.0002024800000000 ] - [ -0.0149981500000000, 0.0311583700000000, 0.0129546000000000 ] - [ 0.0014083900000000, 0.0008475500000000, -0.0009473300000000 ] - [ -0.0005736300000000, 0.0004770000000000, -0.0005585000000000 ] - [ -0.0016135500000000, 0.0006042500000000, -0.0039128700000000 ] - [ -0.0018887400000000, 0.0063605400000000, -0.0262626500000000 ] - [ -0.0021192400000000, 0.0002008300000000, -0.0023312900000000 ] - [ 0.0008902300000000, -0.0004799900000000, -0.0003479500000000 ] - [ 0.0020009000000000, 0.0063730700000000, 0.0246735500000000 ] - [ -0.0022211900000000, -0.0004829900000000, 0.0015014500000000 ] - [ 0.0022498600000000, 0.0002020200000000, 0.0029405100000000 ]- atom: 109 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0056927200000000, 0.0048523000000000, 0.0025958100000000 ] - [ 0.0005064300000000, 0.0005257100000000, 0.0001091700000000 ] - [ 0.0022957700000000, 0.0080757700000000, 0.0064636700000000 ] - [ -0.0005078800000000, 0.0007624200000000, -0.0002367600000000 ] - [ -0.0000403100000000, 0.0002176200000000, 0.0002504500000000 ] - [ 0.0015634700000000, 0.0017329700000000, -0.0014847400000000 ] - [ -0.0053106000000000, -0.0398759200000000, 0.0007944700000000 ] - [ 0.0009808800000000, -0.0010146200000000, -0.0003892000000000 ] - [ -0.0029468900000000, -0.0004524400000000, -0.0003389200000000 ] - [ -0.0001265700000000, -0.0013114900000000, 0.0005015400000000 ] - [ 0.0001395700000000, -0.0005318500000000, -0.0000514700000000 ] - [ -0.0009592000000000, -0.0002795300000000, 0.0006748800000000 ] - [ -0.0003112300000000, 0.0053297700000000, -0.0008425100000000 ] - [ -0.0003162400000000, 0.0011770600000000, -0.0001406300000000 ] - [ 0.0003229100000000, 0.0014436600000000, -0.0008521900000000 ] - [ -0.0006592700000000, 0.0048022100000000, 0.0011528400000000 ] - [ -0.0001543300000000, 0.0011982700000000, 0.0000237900000000 ] - [ 0.0003533400000000, 0.0015602900000000, 0.0003956800000000 ] - [ 0.0031159900000000, -0.0046641200000000, 0.0031369900000000 ] - [ -0.0001173600000000, -0.0006683500000000, 0.0001313900000000 ] - [ -0.0024806700000000, -0.0147926800000000, 0.0044342000000000 ] - [ 0.0013432200000000, -0.0019516400000000, -0.0013526900000000 ] - [ -0.0001007000000000, -0.0005316100000000, 0.0001857500000000 ] - [ 0.0001530900000000, -0.0026911900000000, 0.0007077800000000 ] - [ -0.0007203600000000, -0.0036296000000000, 0.0013258000000000 ] - [ 0.0005102900000000, -0.0010394900000000, 0.0003758800000000 ] - [ -0.0014086200000000, -0.0136029500000000, -0.0088026100000000 ] - [ -0.0010532800000000, -0.0018274300000000, -0.0002914500000000 ] - [ -0.0000374000000000, -0.0004475800000000, 0.0003072300000000 ] - [ 0.0025539300000000, -0.0068763600000000, 0.0025112600000000 ] - [ 0.0019164800000000, 0.0087896200000000, 0.0002751900000000 ] - [ 0.0008027700000000, 0.0015436300000000, -0.0000120000000000 ] - [ 0.0002893700000000, 0.0020158900000000, -0.0002356400000000 ] - [ 0.0003624700000000, 0.0016970600000000, -0.0001001000000000 ] - [ 0.0002446700000000, 0.0005304200000000, -0.0001228400000000 ] - [ -0.0000490300000000, 0.0006882900000000, -0.0001279200000000 ] - [ 0.0011455300000000, 0.0027055100000000, 0.0043725100000000 ] - [ 0.0005157800000000, 0.0004958700000000, 0.0007940400000000 ] - [ -0.0008517600000000, 0.0008035700000000, -0.0002195500000000 ] - [ -0.0023980400000000, 0.0076860700000000, -0.0089875000000000 ] - [ 0.0005988200000000, 0.0004255900000000, -0.0003704800000000 ] - [ -0.0014854100000000, 0.0009007900000000, -0.0013487700000000 ] - [ -0.0067105500000000, -0.0008146800000000, -0.0039743600000000 ] - [ 0.0001908000000000, -0.0003477700000000, -0.0001165900000000 ] - [ -0.0074602200000000, -0.0210470000000000, 0.0052902700000000 ] - [ -0.0006539700000000, -0.0003271600000000, 0.0001797900000000 ] - [ 0.0002351100000000, -0.0002298100000000, 0.0009224000000000 ] - [ 0.0012960100000000, -0.0011300700000000, 0.0033344200000000 ] - [ -0.0002964300000000, 0.0092046600000000, -0.0038169100000000 ] - [ 0.0000655200000000, 0.0007412000000000, -0.0002642200000000 ] - [ 0.0059338200000000, 0.0083843700000000, -0.0021391900000000 ] - [ 0.0000103200000000, 0.0013338000000000, -0.0002422000000000 ] - [ 0.0000869600000000, 0.0004327500000000, -0.0000801600000000 ] - [ 0.0007180500000000, 0.0011558300000000, -0.0002827500000000 ] - [ 0.0088341600000000, -0.0054647200000000, -0.0102885200000000 ] - [ 0.0003058900000000, -0.0007282100000000, -0.0003486800000000 ] - [ -0.0007284100000000, -0.0029611700000000, -0.0030679400000000 ] - [ 0.0012637000000000, -0.0039995200000000, 0.0006982400000000 ] - [ 0.0001833700000000, -0.0004915200000000, -0.0000889200000000 ] - [ -0.0034304200000000, 0.0006890300000000, 0.0042978300000000 ] - [ 0.0036333100000000, -0.0167085900000000, 0.0110413300000000 ] - [ -0.0005239400000000, -0.0009586500000000, -0.0001128300000000 ] - [ -0.0019750900000000, -0.0064418000000000, 0.0002537500000000 ] - [ -0.0017825400000000, -0.0050226500000000, 0.0019635700000000 ] - [ -0.0003182100000000, -0.0006168100000000, 0.0002263000000000 ] - [ 0.0002824500000000, -0.0016140400000000, 0.0009506600000000 ] - [ -0.0001632900000000, 0.0039768400000000, 0.0007101600000000 ] - [ -0.0002150000000000, 0.0007109400000000, 0.0000874700000000 ] - [ -0.0030606400000000, 0.0057465300000000, 0.0009590600000000 ] - [ -0.0000537500000000, 0.0019125800000000, -0.0004498000000000 ] - [ -0.0001935100000000, 0.0006155200000000, -0.0000035700000000 ] - [ -0.0009937700000000, 0.0019679400000000, -0.0004428400000000 ] - [ 0.0086817800000000, 0.0083575700000000, -0.0019212000000000 ] - [ 0.0000820500000000, 0.0003116400000000, -0.0001574800000000 ] - [ -0.0035464200000000, 0.0036189800000000, -0.0032363600000000 ] - [ 0.0009508200000000, 0.0005277700000000, 0.0004232800000000 ] - [ 0.0000287200000000, 0.0001031700000000, -0.0000420000000000 ] - [ -0.0003779700000000, 0.0009441500000000, -0.0001018100000000 ] - [ 0.0106462400000000, -0.0197904700000000, -0.0057769700000000 ] - [ -0.0004020700000000, -0.0004812000000000, -0.0000895800000000 ] - [ 0.0080148600000000, -0.0024336100000000, 0.0041484400000000 ] - [ -0.0015228400000000, -0.0010013700000000, -0.0031129400000000 ] - [ -0.0003020400000000, -0.0003394300000000, -0.0004374400000000 ] - [ 0.0008931700000000, -0.0007136400000000, 0.0003196500000000 ] - [ 0.0214003500000000, -0.0168112400000000, 0.0053086600000000 ] - [ 0.0000541200000000, -0.0003386900000000, 0.0004242700000000 ] - [ -0.0252120700000000, -0.0185300700000000, -0.0131866000000000 ] - [ 0.0014388300000000, -0.0012051400000000, 0.0008632500000000 ] - [ 0.0001046400000000, -0.0005083200000000, -0.0000553600000000 ] - [ -0.0020406600000000, -0.0000263100000000, -0.0000787100000000 ] - [ -0.0195613800000000, -0.0221337600000000, 0.0259090900000000 ] - [ -0.0009490300000000, 0.0002790900000000, 0.0002670900000000 ] - [ 0.0052077500000000, -0.0005400500000000, 0.0024348300000000 ] - [ -0.0022554900000000, 0.0000724700000000, -0.0034298400000000 ] - [ -0.0005385500000000, 0.0003898400000000, -0.0004333900000000 ] - [ 0.0018846100000000, -0.0019516700000000, -0.0015802900000000 ] - [ -0.0026730600000000, -0.0111735900000000, -0.0004628600000000 ] - [ -0.0000961000000000, -0.0015766900000000, -0.0003854900000000 ] - [ -0.0007258500000000, -0.0069713800000000, 0.0034191000000000 ] - [ 0.0004039300000000, -0.0039392000000000, -0.0008112200000000 ] - [ -0.0000537300000000, -0.0008984800000000, -0.0002632800000000 ] - [ 0.0003274200000000, -0.0025565900000000, -0.0002758900000000 ] - [ 0.0026632600000000, 0.0123503100000000, -0.0022879400000000 ] - [ 0.0003706800000000, 0.0010177700000000, 0.0001579700000000 ] - [ 0.0075707700000000, 0.0159056100000000, -0.0125585700000000 ] - [ -0.0025322700000000, 0.0121771500000000, 0.0033100500000000 ] - [ 0.0000790700000000, 0.0012265500000000, -0.0000024400000000 ] - [ -0.0017645600000000, 0.0074474100000000, 0.0006850500000000 ] - [ -0.0038147400000000, 0.1758654200000000, 0.0017277100000000 ] - [ 0.0003750200000000, 0.0053663300000000, 0.0007284000000000 ] - [ 0.0004138200000000, 0.0053678700000000, 0.0020196500000000 ] - [ -0.0007734500000000, 0.0038241600000000, -0.0005834700000000 ] - [ -0.0001995700000000, 0.0014077400000000, 0.0003872300000000 ] - [ 0.0000306500000000, 0.0014098700000000, -0.0003953500000000 ] - [ -0.0012523300000000, -0.0067027200000000, 0.0006689200000000 ] - [ 0.0000549200000000, -0.0023316600000000, -0.0001771100000000 ] - [ 0.0015595200000000, -0.0134390000000000, 0.0007728300000000 ] - [ -0.0000043100000000, -0.0024920100000000, -0.0002141400000000 ] - [ 0.0001434300000000, -0.0014138400000000, -0.0001373800000000 ] - [ -0.0002586500000000, -0.0055941600000000, -0.0005506100000000 ] - [ -0.0066355200000000, -0.0029152100000000, -0.0041207500000000 ] - [ 0.0013554400000000, -0.0006720900000000, -0.0004474600000000 ] - [ 0.0149634200000000, -0.0304347800000000, -0.0130132700000000 ] - [ -0.0012231200000000, -0.0003861900000000, 0.0006916800000000 ] - [ 0.0007528500000000, -0.0000196000000000, 0.0003064900000000 ] - [ 0.0017743300000000, -0.0001701100000000, 0.0036324700000000 ] - [ 0.0017152200000000, -0.0058474400000000, 0.0266490600000000 ] - [ 0.0019338500000000, 0.0002796400000000, 0.0025853500000000 ] - [ -0.0010641500000000, 0.0009533400000000, 0.0005978500000000 ] - [ -0.0021822400000000, -0.0058347300000000, -0.0245659000000000 ] - [ 0.0020419300000000, 0.0009504200000000, -0.0012543300000000 ] - [ -0.0024219900000000, 0.0002808500000000, -0.0026990500000000 ]- atom: 109 displacement: [ -0.0010555777576904, 0.0000000000000000, 0.0099441317166191 ] forces: - [ 0.0040055500000000, -0.0029006800000000, 0.0001328200000000 ] - [ -0.0003435400000000, -0.0001562300000000, 0.0008504700000000 ] - [ -0.0033041600000000, -0.0030125900000000, 0.0067816100000000 ] - [ -0.0006075500000000, 0.0010216600000000, -0.0010996200000000 ] - [ 0.0004070400000000, -0.0000045200000000, -0.0006396300000000 ] - [ 0.0027815400000000, 0.0010775900000000, -0.0041388900000000 ] - [ -0.0045013700000000, -0.0017881900000000, 0.0119878600000000 ] - [ -0.0004122600000000, -0.0003282800000000, 0.0011947700000000 ] - [ -0.0000065400000000, -0.0007027700000000, 0.0029928700000000 ] - [ 0.0018725700000000, -0.0000886900000000, -0.0041093300000000 ] - [ -0.0000260600000000, -0.0003483100000000, -0.0010713400000000 ] - [ 0.0004950800000000, 0.0002608500000000, -0.0021457400000000 ] - [ -0.0014215600000000, 0.0035956200000000, 0.0009438000000000 ] - [ -0.0004020200000000, 0.0005556700000000, 0.0003551200000000 ] - [ 0.0004274800000000, 0.0003656600000000, -0.0001900100000000 ] - [ 0.0007939000000000, -0.0042896500000000, -0.0017892200000000 ] - [ 0.0005727500000000, -0.0003052900000000, -0.0007792900000000 ] - [ -0.0004530500000000, -0.0002185500000000, -0.0002967400000000 ] - [ -0.0081735900000000, -0.0049718100000000, 0.0048665400000000 ] - [ 0.0003532900000000, -0.0000761600000000, 0.0003734200000000 ] - [ -0.0093409700000000, 0.0022059800000000, 0.0157334000000000 ] - [ 0.0029385700000000, 0.0006182500000000, -0.0032447700000000 ] - [ -0.0004434200000000, 0.0003208800000000, -0.0001788500000000 ] - [ 0.0007498100000000, 0.0047558800000000, -0.0093321200000000 ] - [ 0.0042102300000000, -0.0008265200000000, 0.0008192000000000 ] - [ -0.0003968700000000, 0.0002239500000000, 0.0012837000000000 ] - [ 0.0087129700000000, 0.0042424900000000, 0.0287631100000000 ] - [ -0.0070721200000000, 0.0006426000000000, -0.0052573700000000 ] - [ 0.0001062300000000, -0.0002677400000000, -0.0010078100000000 ] - [ 0.0024201200000000, 0.0007257100000000, -0.0094121400000000 ] - [ -0.0010387100000000, -0.0007921400000000, 0.0026225400000000 ] - [ 0.0001694000000000, -0.0004525900000000, 0.0009336900000000 ] - [ 0.0005569600000000, 0.0002633000000000, 0.0006194100000000 ] - [ -0.0000135600000000, 0.0001431000000000, -0.0027589400000000 ] - [ -0.0001450500000000, 0.0000480200000000, -0.0011592400000000 ] - [ -0.0003766100000000, -0.0000906800000000, -0.0010515200000000 ] - [ 0.0002792700000000, -0.0021797400000000, -0.0018329200000000 ] - [ -0.0004861500000000, -0.0002414400000000, -0.0004182600000000 ] - [ 0.0007464600000000, -0.0006663400000000, -0.0006149300000000 ] - [ -0.0007459100000000, 0.0022507400000000, -0.0003923400000000 ] - [ 0.0007082000000000, -0.0001730700000000, -0.0001521100000000 ] - [ -0.0014165400000000, 0.0013699700000000, 0.0001781900000000 ] - [ 0.0016269900000000, 0.0013356800000000, 0.0064037200000000 ] - [ 0.0006657700000000, 0.0004340200000000, 0.0012246100000000 ] - [ -0.0043322500000000, -0.0078273100000000, 0.0189094800000000 ] - [ -0.0001877900000000, -0.0000599800000000, -0.0021521200000000 ] - [ -0.0008673700000000, -0.0004349500000000, -0.0007938100000000 ] - [ -0.0013559900000000, -0.0009247800000000, -0.0072949800000000 ] - [ -0.0011979400000000, -0.0039533200000000, 0.0052756000000000 ] - [ 0.0000116600000000, -0.0000877600000000, 0.0005035800000000 ] - [ 0.0015511200000000, 0.0018112200000000, 0.0016345200000000 ] - [ 0.0009176900000000, 0.0013169300000000, -0.0022571600000000 ] - [ 0.0000612100000000, 0.0001738800000000, -0.0005699100000000 ] - [ 0.0000499800000000, -0.0001140900000000, -0.0014401000000000 ] - [ 0.0051257900000000, 0.0049951400000000, -0.0029732600000000 ] - [ 0.0000106200000000, 0.0001482000000000, 0.0002988200000000 ] - [ -0.0076189700000000, 0.0083927300000000, 0.0016139000000000 ] - [ -0.0008148200000000, -0.0079119100000000, -0.0064251100000000 ] - [ -0.0002185100000000, -0.0002025700000000, -0.0002747700000000 ] - [ 0.0043168700000000, -0.0035103200000000, -0.0048254300000000 ] - [ 0.0099637100000000, -0.0074158200000000, 0.0295923500000000 ] - [ -0.0003561700000000, 0.0001504600000000, 0.0006227300000000 ] - [ 0.0067215800000000, 0.0035630200000000, -0.0002708700000000 ] - [ 0.0032867800000000, 0.0008248900000000, -0.0069422900000000 ] - [ 0.0000480900000000, 0.0003652300000000, -0.0008649900000000 ] - [ -0.0077976200000000, -0.0015719500000000, -0.0057811200000000 ] - [ -0.0004495900000000, -0.0003419500000000, 0.0010817400000000 ] - [ 0.0000592200000000, 0.0000218400000000, 0.0001847300000000 ] - [ 0.0007487700000000, -0.0004945800000000, 0.0000662400000000 ] - [ 0.0007446900000000, -0.0000532700000000, -0.0010818500000000 ] - [ -0.0000504900000000, 0.0000640600000000, -0.0002578500000000 ] - [ -0.0007553300000000, 0.0005156900000000, -0.0005913500000000 ] - [ 0.0017121500000000, 0.0017226900000000, 0.0021017600000000 ] - [ 0.0001517600000000, -0.0002105000000000, 0.0005647000000000 ] - [ 0.0000583400000000, 0.0003705100000000, 0.0031043000000000 ] - [ -0.0008902400000000, -0.0016375300000000, -0.0021936700000000 ] - [ -0.0003063200000000, -0.0001239500000000, -0.0005829100000000 ] - [ -0.0002093400000000, -0.0002201300000000, -0.0021021700000000 ] - [ -0.0027130400000000, 0.0030376100000000, 0.0156138200000000 ] - [ 0.0004212100000000, 0.0001518500000000, 0.0009299100000000 ] - [ -0.0003585300000000, -0.0011266600000000, 0.0051958200000000 ] - [ -0.0011286300000000, 0.0005404000000000, -0.0066425000000000 ] - [ -0.0006643700000000, 0.0002109500000000, -0.0007974200000000 ] - [ 0.0003722300000000, -0.0002794500000000, -0.0025381200000000 ] - [ -0.0107466500000000, 0.0083648100000000, -0.0127719100000000 ] - [ -0.0003511000000000, -0.0002112600000000, -0.0012202300000000 ] - [ -0.0033861300000000, -0.0024454800000000, -0.0171600000000000 ] - [ 0.0014461800000000, -0.0022736600000000, 0.0047103300000000 ] - [ 0.0006517900000000, 0.0000326600000000, 0.0015012500000000 ] - [ 0.0004466000000000, 0.0018690800000000, 0.0065467100000000 ] - [ -0.0025223900000000, -0.0134026700000000, -0.0028260800000000 ] - [ -0.0005232500000000, 0.0000682100000000, -0.0012505200000000 ] - [ 0.0039027200000000, -0.0047863500000000, -0.0064268700000000 ] - [ -0.0023726900000000, 0.0052588400000000, 0.0067413800000000 ] - [ 0.0005492400000000, 0.0003939600000000, 0.0008525300000000 ] - [ -0.0022642100000000, 0.0029240200000000, 0.0036788100000000 ] - [ 0.0024742100000000, -0.0000244500000000, -0.0040812500000000 ] - [ -0.0000712200000000, -0.0000669800000000, -0.0010323900000000 ] - [ -0.0013173800000000, -0.0004876800000000, -0.0006226300000000 ] - [ -0.0017794900000000, 0.0005317500000000, 0.0038610700000000 ] - [ -0.0002572300000000, 0.0001644100000000, 0.0009370700000000 ] - [ 0.0007235900000000, -0.0001415700000000, 0.0010467800000000 ] - [ 0.0279333800000000, 0.0140488600000000, 0.0146643400000000 ] - [ 0.0002681500000000, -0.0000892000000000, 0.0002638800000000 ] - [ -0.0181461000000000, -0.0016340400000000, 0.0158364600000000 ] - [ -0.0100948400000000, 0.0009808600000000, 0.0067423400000000 ] - [ 0.0004600700000000, 0.0000418800000000, 0.0000431900000000 ] - [ 0.0218170000000000, -0.0125334900000000, 0.0240787200000000 ] - [ 0.0044019000000000, -0.0014438100000000, -0.1602773000000000 ] - [ -0.0003632500000000, -0.0020618600000000, -0.0051595500000000 ] - [ -0.0023169100000000, -0.0007781200000000, -0.0053731900000000 ] - [ -0.0017211500000000, 0.0004025600000000, 0.0151443300000000 ] - [ 0.0006815200000000, 0.0003011000000000, 0.0047603900000000 ] - [ 0.0014197900000000, -0.0005089900000000, 0.0048390500000000 ] - [ -0.0014355200000000, 0.0007039700000000, -0.0005813200000000 ] - [ 0.0003217200000000, -0.0002799100000000, -0.0011340200000000 ] - [ 0.0015415900000000, 0.0005053200000000, -0.0024186300000000 ] - [ 0.0009514900000000, -0.0003156500000000, 0.0003816100000000 ] - [ -0.0001540600000000, -0.0002507600000000, 0.0007164700000000 ] - [ -0.0007873000000000, -0.0006289200000000, 0.0024406300000000 ] - [ 0.0003508500000000, 0.0035010300000000, -0.0035609200000000 ] - [ -0.0006071900000000, 0.0006885300000000, -0.0009635600000000 ] - [ 0.0019303700000000, 0.0146915300000000, -0.0080407100000000 ] - [ -0.0008903600000000, -0.0007168600000000, 0.0029487200000000 ] - [ 0.0007788500000000, -0.0001272000000000, 0.0011133200000000 ] - [ -0.0003039900000000, -0.0033243600000000, 0.0048242200000000 ] - [ -0.0065377000000000, -0.0241608000000000, 0.0205178400000000 ] - [ 0.0028191400000000, -0.0023258400000000, -0.0008908200000000 ] - [ -0.0023848900000000, -0.0013666000000000, 0.0015642400000000 ] - [ -0.0037292200000000, 0.0262061500000000, 0.0206877400000000 ] - [ -0.0024139400000000, 0.0007988900000000, 0.0015723500000000 ] - [ 0.0030752700000000, 0.0024578700000000, -0.0008518100000000 ]- atom: 109 displacement: [ 0.0010555777576904, 0.0000000000000000, -0.0099441317166191 ] forces: - [ -0.0038469500000000, 0.0026939300000000, 0.0000723500000000 ] - [ 0.0004767100000000, -0.0000341800000000, -0.0006329900000000 ] - [ 0.0034436800000000, 0.0028454000000000, -0.0065897700000000 ] - [ 0.0007316300000000, -0.0012077800000000, 0.0013257500000000 ] - [ -0.0002743900000000, -0.0001851700000000, 0.0008609400000000 ] - [ -0.0026444200000000, -0.0012520600000000, 0.0043590800000000 ] - [ 0.0044038000000000, 0.0015451400000000, -0.0122436600000000 ] - [ 0.0002864000000000, 0.0001362500000000, -0.0014187100000000 ] - [ -0.0001284700000000, 0.0005091800000000, -0.0032223400000000 ] - [ -0.0020055800000000, -0.0001204200000000, 0.0038912200000000 ] - [ -0.0001084500000000, 0.0001548300000000, 0.0008547900000000 ] - [ -0.0006245100000000, -0.0004554400000000, 0.0019311500000000 ] - [ 0.0012815000000000, -0.0033883700000000, -0.0011460200000000 ] - [ 0.0002710700000000, -0.0003637200000000, -0.0005714000000000 ] - [ -0.0005622100000000, -0.0001710000000000, -0.0000241900000000 ] - [ -0.0009278000000000, 0.0045044700000000, 0.0015652400000000 ] - [ -0.0006995900000000, 0.0004979900000000, 0.0005539000000000 ] - [ 0.0003237700000000, 0.0004113200000000, 0.0000734200000000 ] - [ 0.0082983700000000, 0.0051437400000000, -0.0046020300000000 ] - [ -0.0002215900000000, 0.0002668700000000, -0.0001514900000000 ] - [ 0.0087561200000000, -0.0015715800000000, -0.0150466300000000 ] - [ -0.0028222400000000, -0.0004332700000000, 0.0034677600000000 ] - [ 0.0005782300000000, -0.0001306400000000, 0.0003969200000000 ] - [ -0.0006025800000000, -0.0045846600000000, 0.0095829200000000 ] - [ -0.0041996500000000, 0.0007980400000000, -0.0003635300000000 ] - [ 0.0004223900000000, -0.0002606900000000, -0.0008118000000000 ] - [ -0.0097552500000000, -0.0046805600000000, -0.0303356400000000 ] - [ 0.0071070600000000, -0.0006721800000000, 0.0057538600000000 ] - [ -0.0000784300000000, 0.0002300500000000, 0.0014876900000000 ] - [ -0.0023562300000000, -0.0007652700000000, 0.0098611900000000 ] - [ 0.0010134800000000, 0.0007767600000000, -0.0030944600000000 ] - [ -0.0001870700000000, 0.0004190000000000, -0.0014064700000000 ] - [ -0.0005860200000000, -0.0003020600000000, -0.0010957600000000 ] - [ -0.0000113200000000, -0.0001806100000000, 0.0022827800000000 ] - [ 0.0001200800000000, -0.0000866500000000, 0.0006841600000000 ] - [ 0.0003548600000000, 0.0000548500000000, 0.0005767800000000 ] - [ -0.0002938000000000, 0.0022070700000000, 0.0013812600000000 ] - [ 0.0004646500000000, 0.0002787400000000, -0.0000481400000000 ] - [ -0.0007689100000000, 0.0007012800000000, 0.0001443300000000 ] - [ 0.0007148800000000, -0.0021988900000000, -0.0001476000000000 ] - [ -0.0007306700000000, 0.0002058200000000, -0.0003293800000000 ] - [ 0.0013952700000000, -0.0013406500000000, -0.0006589500000000 ] - [ -0.0015906200000000, -0.0012967500000000, -0.0059119600000000 ] - [ -0.0006407100000000, -0.0003970600000000, -0.0007468000000000 ] - [ 0.0042623000000000, 0.0076312700000000, -0.0184658400000000 ] - [ 0.0002012100000000, 0.0001000600000000, 0.0026256200000000 ] - [ 0.0008945900000000, 0.0004741100000000, 0.0012691200000000 ] - [ 0.0013904800000000, 0.0009776500000000, 0.0077815600000000 ] - [ 0.0012010700000000, 0.0039414900000000, -0.0052622700000000 ] - [ -0.0000092200000000, 0.0000895800000000, -0.0005037400000000 ] - [ -0.0015696700000000, -0.0018270700000000, -0.0016338700000000 ] - [ -0.0009195400000000, -0.0013085400000000, 0.0022537700000000 ] - [ -0.0000600900000000, -0.0001726200000000, 0.0005689000000000 ] - [ -0.0000430800000000, 0.0001237300000000, 0.0014360300000000 ] - [ -0.0051537100000000, -0.0050690300000000, 0.0029421600000000 ] - [ -0.0000085900000000, -0.0001507900000000, -0.0003020600000000 ] - [ 0.0076703300000000, -0.0084528200000000, -0.0016354700000000 ] - [ 0.0007906300000000, 0.0078796600000000, 0.0064015900000000 ] - [ 0.0002194600000000, 0.0002025700000000, 0.0002771700000000 ] - [ -0.0043177700000000, 0.0035008100000000, 0.0048518200000000 ] - [ -0.0088124100000000, 0.0070185300000000, -0.0278641100000000 ] - [ 0.0004273800000000, 0.0000162600000000, -0.0005677300000000 ] - [ -0.0066473400000000, -0.0034029900000000, 0.0003382500000000 ] - [ -0.0032587800000000, -0.0006504000000000, 0.0070184000000000 ] - [ 0.0000194100000000, -0.0001973100000000, 0.0009151700000000 ] - [ 0.0078734000000000, 0.0017471900000000, 0.0058356000000000 ] - [ 0.0003850900000000, 0.0005119600000000, -0.0011208800000000 ] - [ -0.0001246500000000, 0.0001446600000000, -0.0002342800000000 ] - [ -0.0008253900000000, 0.0006747500000000, -0.0001071300000000 ] - [ -0.0008151600000000, 0.0002208000000000, 0.0010212400000000 ] - [ -0.0000155500000000, 0.0001014900000000, 0.0002044600000000 ] - [ 0.0006863200000000, -0.0003502100000000, 0.0005322600000000 ] - [ -0.0017354900000000, -0.0018598300000000, -0.0021807700000000 ] - [ -0.0002177600000000, 0.0000441900000000, -0.0006182100000000 ] - [ -0.0001444900000000, -0.0005335800000000, -0.0031745100000000 ] - [ 0.0008181200000000, 0.0014590400000000, 0.0021421100000000 ] - [ 0.0002398500000000, -0.0000435200000000, 0.0005331900000000 ] - [ 0.0001432600000000, 0.0000514900000000, 0.0020536900000000 ] - [ 0.0030413400000000, -0.0035408600000000, -0.0157113300000000 ] - [ -0.0003516400000000, -0.0003189300000000, -0.0008804400000000 ] - [ 0.0004205800000000, 0.0009637900000000, -0.0051663500000000 ] - [ 0.0011785400000000, -0.0006888700000000, 0.0066900600000000 ] - [ 0.0007324900000000, -0.0003764300000000, 0.0008529700000000 ] - [ -0.0002923800000000, 0.0001157300000000, 0.0025954700000000 ] - [ 0.0107952900000000, -0.0083174100000000, 0.0129336200000000 ] - [ 0.0004464300000000, 0.0002230800000000, 0.0014011000000000 ] - [ 0.0035282300000000, 0.0025017000000000, 0.0173843100000000 ] - [ -0.0013260500000000, 0.0022702900000000, -0.0045320300000000 ] - [ -0.0005557600000000, -0.0000213200000000, -0.0013238300000000 ] - [ -0.0003678600000000, -0.0018726200000000, -0.0063728900000000 ] - [ 0.0023277500000000, 0.0134304300000000, 0.0028609400000000 ] - [ 0.0004206100000000, -0.0000533400000000, 0.0010777900000000 ] - [ -0.0039981300000000, 0.0048320800000000, 0.0062882400000000 ] - [ 0.0022631300000000, -0.0052011300000000, -0.0069196300000000 ] - [ -0.0006485900000000, -0.0003782300000000, -0.0010379900000000 ] - [ 0.0021634700000000, -0.0029061100000000, -0.0038642100000000 ] - [ -0.0025706900000000, 0.0000070500000000, 0.0038743400000000 ] - [ -0.0000323800000000, 0.0000515700000000, 0.0008481500000000 ] - [ 0.0012296200000000, 0.0004741900000000, 0.0004366600000000 ] - [ 0.0016842000000000, -0.0005546000000000, -0.0040346600000000 ] - [ 0.0001568700000000, -0.0001774300000000, -0.0011121000000000 ] - [ -0.0008261000000000, 0.0001212000000000, -0.0012207200000000 ] - [ -0.0276443800000000, -0.0140476300000000, -0.0144366400000000 ] - [ -0.0001741800000000, 0.0000769600000000, -0.0000897300000000 ] - [ 0.0181127100000000, 0.0017011100000000, -0.0156822300000000 ] - [ 0.0102710500000000, -0.0009864500000000, -0.0065609200000000 ] - [ -0.0003640700000000, -0.0000541900000000, 0.0001394800000000 ] - [ -0.0219118600000000, 0.0125620400000000, -0.0240851700000000 ] - [ -0.0040222500000000, 0.0025344000000000, 0.1606944100000000 ] - [ 0.0001636300000000, 0.0016013200000000, 0.0054174000000000 ] - [ 0.0021522200000000, 0.0003179200000000, 0.0056223700000000 ] - [ 0.0015510100000000, -0.0008620600000000, -0.0149014900000000 ] - [ -0.0008502000000000, -0.0007653600000000, -0.0045190000000000 ] - [ -0.0016120800000000, 0.0000496300000000, -0.0045995200000000 ] - [ 0.0016032500000000, -0.0011685100000000, 0.0003498000000000 ] - [ -0.0001444300000000, -0.0001832100000000, 0.0008924200000000 ] - [ -0.0013561800000000, -0.0009904500000000, 0.0021942200000000 ] - [ -0.0007711600000000, -0.0001481900000000, -0.0006408300000000 ] - [ 0.0003303000000000, -0.0002125600000000, -0.0009684600000000 ] - [ 0.0009650600000000, 0.0001573700000000, -0.0027024900000000 ] - [ -0.0002066300000000, -0.0030498200000000, 0.0032913600000000 ] - [ 0.0007864700000000, -0.0002243900000000, 0.0007132800000000 ] - [ -0.0016969100000000, -0.0142909800000000, 0.0076937900000000 ] - [ 0.0010762400000000, 0.0011914200000000, -0.0031922800000000 ] - [ -0.0006052200000000, 0.0005936800000000, -0.0013605200000000 ] - [ 0.0004846900000000, 0.0038223000000000, -0.0050633800000000 ] - [ 0.0063463000000000, 0.0243637100000000, -0.0201444300000000 ] - [ -0.0029996100000000, 0.0027897000000000, 0.0011260400000000 ] - [ 0.0022010000000000, 0.0018244000000000, -0.0013275100000000 ] - [ 0.0036011800000000, -0.0260299300000000, -0.0205639900000000 ] - [ 0.0022354300000000, -0.0003470200000000, -0.0013125300000000 ] - [ -0.0032611300000000, -0.0020027200000000, 0.0011100400000000 ]