# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c8aa398-bf46-4f76-8f96-4370e9e5af0b/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 Ag8GeS6 / Pna2_1 (33) / materials id 9770](https://mdr.nims.go.jp/datasets/d02afcb4-cd90-4a0c-b806-d311c1418bfa) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 14.923151349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.263642050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.429026380000000 ] # c points: - symbol: S # 1 coordinates: [ 0.384169760000000, 0.780443520000000, 0.109306940000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.615830240000000, 0.219556480000000, 0.609306940000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.884169760000000, 0.719556480000000, 0.109306940000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.115830240000000, 0.280443520000000, 0.609306940000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.115553100000000, 0.848458860000000, 0.367359190000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.884446900000000, 0.151541140000000, 0.867359190000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.615553100000000, 0.651541140000000, 0.367359190000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.384446900000000, 0.348458860000000, 0.867359190000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.240480180000000, 0.730491980000000, 0.722792510000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.759519820000000, 0.269508020000000, 0.222792510000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.740480180000000, 0.769508020000000, 0.722792510000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.259519820000000, 0.230491980000000, 0.222792510000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.128479800000000, 0.976982550000000, 0.977687970000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.871520200000000, 0.023017450000000, 0.477687970000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.628479800000000, 0.523017450000000, 0.977687970000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.371520200000000, 0.476982550000000, 0.477687970000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.501313500000000, 0.778497550000000, 0.729292230000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.498686500000000, 0.221502450000000, 0.229292230000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.001313500000000, 0.721502450000000, 0.729292230000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.998686500000000, 0.278497550000000, 0.229292230000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.378140230000000, 0.988181430000000, 0.482406460000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.621859770000000, 0.011818570000000, 0.982406460000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.878140230000000, 0.511818570000000, 0.482406460000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.121859770000000, 0.488181430000000, 0.982406460000000 ] mass: 32.065000 - symbol: Ge # 25 coordinates: [ 0.122745750000000, 0.729109140000000, 0.851712320000000 ] mass: 72.640000 - symbol: Ge # 26 coordinates: [ 0.877254250000000, 0.270890860000000, 0.351712320000000 ] mass: 72.640000 - symbol: Ge # 27 coordinates: [ 0.622745750000000, 0.770890860000000, 0.851712320000000 ] mass: 72.640000 - symbol: Ge # 28 coordinates: [ 0.377254250000000, 0.229109140000000, 0.351712320000000 ] mass: 72.640000 - symbol: Ag # 29 coordinates: [ 0.779762980000000, 0.988520200000000, 0.081742290000000 ] mass: 107.868200 - symbol: Ag # 30 coordinates: [ 0.742572500000000, 0.851749090000000, 0.403477670000000 ] mass: 107.868200 - symbol: Ag # 31 coordinates: [ 0.257427500000000, 0.148250910000000, 0.903477670000000 ] mass: 107.868200 - symbol: Ag # 32 coordinates: [ 0.242572500000000, 0.648250910000000, 0.403477670000000 ] mass: 107.868200 - symbol: Ag # 33 coordinates: [ 0.487082580000000, 0.516114270000000, 0.114103090000000 ] mass: 107.868200 - symbol: Ag # 34 coordinates: [ 0.512917420000000, 0.483885730000000, 0.614103090000000 ] mass: 107.868200 - symbol: Ag # 35 coordinates: [ 0.987082580000000, 0.983885730000000, 0.114103090000000 ] mass: 107.868200 - symbol: Ag # 36 coordinates: [ 0.012917420000000, 0.016114270000000, 0.614103090000000 ] mass: 107.868200 - symbol: Ag # 37 coordinates: [ 0.231298530000000, 0.880837020000000, 0.180421350000000 ] mass: 107.868200 - symbol: Ag # 38 coordinates: [ 0.768701470000000, 0.119162980000000, 0.680421350000000 ] mass: 107.868200 - symbol: Ag # 39 coordinates: [ 0.731298530000000, 0.619162980000000, 0.180421350000000 ] mass: 107.868200 - symbol: Ag # 40 coordinates: [ 0.268701470000000, 0.380837020000000, 0.680421350000000 ] mass: 107.868200 - symbol: Ag # 41 coordinates: [ 0.094215640000000, 0.605137380000000, 0.204173960000000 ] mass: 107.868200 - symbol: Ag # 42 coordinates: [ 0.905784360000000, 0.394862620000000, 0.704173960000000 ] mass: 107.868200 - symbol: Ag # 43 coordinates: [ 0.594215640000000, 0.894862620000000, 0.204173960000000 ] mass: 107.868200 - symbol: Ag # 44 coordinates: [ 0.405784360000000, 0.105137380000000, 0.704173960000000 ] mass: 107.868200 - symbol: Ag # 45 coordinates: [ 0.220237020000000, 0.011479800000000, 0.581742290000000 ] mass: 107.868200 - symbol: Ag # 46 coordinates: [ 0.757427500000000, 0.351749090000000, 0.903477670000000 ] mass: 107.868200 - symbol: Ag # 47 coordinates: [ 0.720237020000000, 0.488520200000000, 0.581742290000000 ] mass: 107.868200 - symbol: Ag # 48 coordinates: [ 0.279762980000000, 0.511479800000000, 0.081742290000000 ] mass: 107.868200 - symbol: Ag # 49 coordinates: [ 0.068677160000000, 0.587130320000000, 0.512951700000000 ] mass: 107.868200 - symbol: Ag # 50 coordinates: [ 0.931322840000000, 0.412869680000000, 0.012951700000000 ] mass: 107.868200 - symbol: Ag # 51 coordinates: [ 0.568677160000000, 0.912869680000000, 0.512951700000000 ] mass: 107.868200 - symbol: Ag # 52 coordinates: [ 0.431322840000000, 0.087130320000000, 0.012951700000000 ] mass: 107.868200 - symbol: Ag # 53 coordinates: [ 0.443027880000000, 0.732866920000000, 0.338110030000000 ] mass: 107.868200 - symbol: Ag # 54 coordinates: [ 0.556972120000000, 0.267133080000000, 0.838110030000000 ] mass: 107.868200 - symbol: Ag # 55 coordinates: [ 0.943027880000000, 0.767133080000000, 0.338110030000000 ] mass: 107.868200 - symbol: Ag # 56 coordinates: [ 0.056972120000000, 0.232866920000000, 0.838110030000000 ] mass: 107.868200 - symbol: Ag # 57 coordinates: [ 0.363918580000000, 0.774544590000000, 0.874362340000000 ] mass: 107.868200 - symbol: Ag # 58 coordinates: [ 0.636081420000000, 0.225455410000000, 0.374362340000000 ] mass: 107.868200 - symbol: Ag # 59 coordinates: [ 0.863918580000000, 0.725455410000000, 0.874362340000000 ] mass: 107.868200 - symbol: Ag # 60 coordinates: [ 0.136081420000000, 0.274544590000000, 0.374362340000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.067009975074735, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.137671982335638, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095886227876240 ] # c*unit_cell: lattice: - [ 14.923151349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.263642050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.429026380000000 ] # c points: - symbol: S # 1 coordinates: [ 0.384169760000000, 0.780443520000000, 0.109306940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.615830240000000, 0.219556480000000, 0.609306940000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.884169760000000, 0.719556480000000, 0.109306940000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.115830240000000, 0.280443520000000, 0.609306940000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.115553100000000, 0.848458860000000, 0.367359190000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.884446900000000, 0.151541140000000, 0.867359190000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.615553100000000, 0.651541140000000, 0.367359190000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.384446900000000, 0.348458860000000, 0.867359190000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.240480180000000, 0.730491980000000, 0.722792510000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.759519820000000, 0.269508020000000, 0.222792510000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.740480180000000, 0.769508020000000, 0.722792510000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.259519820000000, 0.230491980000000, 0.222792510000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.128479800000000, 0.976982550000000, 0.977687970000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.871520200000000, 0.023017450000000, 0.477687970000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.628479800000000, 0.523017450000000, 0.977687970000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.371520200000000, 0.476982550000000, 0.477687970000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.501313500000000, 0.778497550000000, 0.729292230000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.498686500000000, 0.221502450000000, 0.229292230000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.001313500000000, 0.721502450000000, 0.729292230000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.998686500000000, 0.278497550000000, 0.229292230000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.378140230000000, 0.988181430000000, 0.482406460000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.621859770000000, 0.011818570000000, 0.982406460000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.878140230000000, 0.511818570000000, 0.482406460000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.121859770000000, 0.488181430000000, 0.982406460000000 ] mass: 32.065000 reduced_to: 24 - symbol: Ge # 25 coordinates: [ 0.122745750000000, 0.729109140000000, 0.851712320000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.877254250000000, 0.270890860000000, 0.351712320000000 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 27 coordinates: [ 0.622745750000000, 0.770890860000000, 0.851712320000000 ] mass: 72.640000 reduced_to: 27 - symbol: Ge # 28 coordinates: [ 0.377254250000000, 0.229109140000000, 0.351712320000000 ] mass: 72.640000 reduced_to: 28 - symbol: Ag # 29 coordinates: [ 0.779762980000000, 0.988520200000000, 0.081742290000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 30 coordinates: [ 0.742572500000000, 0.851749090000000, 0.403477670000000 ] mass: 107.868200 reduced_to: 30 - symbol: Ag # 31 coordinates: [ 0.257427500000000, 0.148250910000000, 0.903477670000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 32 coordinates: [ 0.242572500000000, 0.648250910000000, 0.403477670000000 ] mass: 107.868200 reduced_to: 32 - symbol: Ag # 33 coordinates: [ 0.487082580000000, 0.516114270000000, 0.114103090000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.512917420000000, 0.483885730000000, 0.614103090000000 ] mass: 107.868200 reduced_to: 34 - symbol: Ag # 35 coordinates: [ 0.987082580000000, 0.983885730000000, 0.114103090000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 36 coordinates: [ 0.012917420000000, 0.016114270000000, 0.614103090000000 ] mass: 107.868200 reduced_to: 36 - symbol: Ag # 37 coordinates: [ 0.231298530000000, 0.880837020000000, 0.180421350000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.768701470000000, 0.119162980000000, 0.680421350000000 ] mass: 107.868200 reduced_to: 38 - symbol: Ag # 39 coordinates: [ 0.731298530000000, 0.619162980000000, 0.180421350000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 40 coordinates: [ 0.268701470000000, 0.380837020000000, 0.680421350000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 41 coordinates: [ 0.094215640000000, 0.605137380000000, 0.204173960000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 42 coordinates: [ 0.905784360000000, 0.394862620000000, 0.704173960000000 ] mass: 107.868200 reduced_to: 42 - symbol: Ag # 43 coordinates: [ 0.594215640000000, 0.894862620000000, 0.204173960000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 44 coordinates: [ 0.405784360000000, 0.105137380000000, 0.704173960000000 ] mass: 107.868200 reduced_to: 44 - symbol: Ag # 45 coordinates: [ 0.220237020000000, 0.011479800000000, 0.581742290000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 46 coordinates: [ 0.757427500000000, 0.351749090000000, 0.903477670000000 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 47 coordinates: [ 0.720237020000000, 0.488520200000000, 0.581742290000000 ] mass: 107.868200 reduced_to: 47 - symbol: Ag # 48 coordinates: [ 0.279762980000000, 0.511479800000000, 0.081742290000000 ] mass: 107.868200 reduced_to: 48 - symbol: Ag # 49 coordinates: [ 0.068677160000000, 0.587130320000000, 0.512951700000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.931322840000000, 0.412869680000000, 0.012951700000000 ] mass: 107.868200 reduced_to: 50 - symbol: Ag # 51 coordinates: [ 0.568677160000000, 0.912869680000000, 0.512951700000000 ] mass: 107.868200 reduced_to: 51 - symbol: Ag # 52 coordinates: [ 0.431322840000000, 0.087130320000000, 0.012951700000000 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 53 coordinates: [ 0.443027880000000, 0.732866920000000, 0.338110030000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 54 coordinates: [ 0.556972120000000, 0.267133080000000, 0.838110030000000 ] mass: 107.868200 reduced_to: 54 - symbol: Ag # 55 coordinates: [ 0.943027880000000, 0.767133080000000, 0.338110030000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 56 coordinates: [ 0.056972120000000, 0.232866920000000, 0.838110030000000 ] mass: 107.868200 reduced_to: 56 - symbol: Ag # 57 coordinates: [ 0.363918580000000, 0.774544590000000, 0.874362340000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 58 coordinates: [ 0.636081420000000, 0.225455410000000, 0.374362340000000 ] mass: 107.868200 reduced_to: 58 - symbol: Ag # 59 coordinates: [ 0.863918580000000, 0.725455410000000, 0.874362340000000 ] mass: 107.868200 reduced_to: 59 - symbol: Ag # 60 coordinates: [ 0.136081420000000, 0.274544590000000, 0.374362340000000 ] mass: 107.868200 reduced_to: 60supercell: lattice: - [ 14.923151349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.527284099999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.429026380000000 ] # c points: - symbol: S # 1 coordinates: [ 0.384169760000000, 0.390221760000000, 0.109306940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.384169760000000, 0.890221760000000, 0.109306940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.615830240000000, 0.109778240000000, 0.609306940000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.615830240000000, 0.609778240000000, 0.609306940000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 5 coordinates: [ 0.884169760000000, 0.359778240000000, 0.109306940000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.884169760000000, 0.859778240000000, 0.109306940000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.115830240000000, 0.140221760000000, 0.609306940000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.115830240000000, 0.640221760000000, 0.609306940000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.115553100000000, 0.424229430000000, 0.367359190000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.115553100000000, 0.924229430000000, 0.367359190000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.884446900000000, 0.075770570000000, 0.867359190000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.884446900000000, 0.575770570000000, 0.867359190000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.615553100000000, 0.325770570000000, 0.367359190000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.615553100000000, 0.825770570000000, 0.367359190000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.384446900000000, 0.174229430000000, 0.867359190000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.384446900000000, 0.674229430000000, 0.867359190000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.240480180000000, 0.365245990000000, 0.722792510000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.240480180000000, 0.865245990000000, 0.722792510000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.759519820000000, 0.134754010000000, 0.222792510000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.759519820000000, 0.634754010000000, 0.222792510000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.740480180000000, 0.384754010000000, 0.722792510000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.740480180000000, 0.884754010000000, 0.722792510000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.259519820000000, 0.115245990000000, 0.222792510000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.259519820000000, 0.615245990000000, 0.222792510000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.128479800000000, 0.488491275000000, 0.977687970000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.128479800000000, 0.988491275000000, 0.977687970000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.871520200000000, 0.011508725000000, 0.477687970000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.871520200000000, 0.511508725000000, 0.477687970000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.628479800000000, 0.261508725000000, 0.977687970000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.628479800000000, 0.761508725000000, 0.977687970000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.371520200000000, 0.238491275000000, 0.477687970000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.371520200000000, 0.738491275000000, 0.477687970000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.501313500000000, 0.389248775000000, 0.729292230000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.501313500000000, 0.889248775000000, 0.729292230000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.498686500000000, 0.110751225000000, 0.229292230000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.498686500000000, 0.610751225000000, 0.229292230000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.001313500000000, 0.360751225000000, 0.729292230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.001313500000000, 0.860751225000000, 0.729292230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.998686500000000, 0.139248775000000, 0.229292230000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.998686500000000, 0.639248775000000, 0.229292230000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.378140230000000, 0.494090715000000, 0.482406460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.378140230000000, 0.994090715000000, 0.482406460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.621859770000000, 0.005909285000000, 0.982406460000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.621859770000000, 0.505909285000000, 0.982406460000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.878140230000000, 0.255909285000000, 0.482406460000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.878140230000000, 0.755909285000000, 0.482406460000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.121859770000000, 0.244090715000000, 0.982406460000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.121859770000000, 0.744090715000000, 0.982406460000000 ] mass: 32.065000 reduced_to: 47 - symbol: Ge # 49 coordinates: [ 0.122745750000000, 0.364554570000000, 0.851712320000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.122745750000000, 0.864554570000000, 0.851712320000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.877254250000000, 0.135445430000000, 0.351712320000000 ] mass: 72.640000 reduced_to: 51 - symbol: Ge # 52 coordinates: [ 0.877254250000000, 0.635445430000000, 0.351712320000000 ] mass: 72.640000 reduced_to: 51 - symbol: Ge # 53 coordinates: [ 0.622745750000000, 0.385445430000000, 0.851712320000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 54 coordinates: [ 0.622745750000000, 0.885445430000000, 0.851712320000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 55 coordinates: [ 0.377254250000000, 0.114554570000000, 0.351712320000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 56 coordinates: [ 0.377254250000000, 0.614554570000000, 0.351712320000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ag # 57 coordinates: [ 0.779762980000000, 0.494260100000000, 0.081742290000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 58 coordinates: [ 0.779762980000000, 0.994260100000000, 0.081742290000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 59 coordinates: [ 0.742572500000000, 0.425874545000000, 0.403477670000000 ] mass: 107.868200 reduced_to: 59 - symbol: Ag # 60 coordinates: [ 0.742572500000000, 0.925874545000000, 0.403477670000000 ] mass: 107.868200 reduced_to: 59 - symbol: Ag # 61 coordinates: [ 0.257427500000000, 0.074125455000000, 0.903477670000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 62 coordinates: [ 0.257427500000000, 0.574125455000000, 0.903477670000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 63 coordinates: [ 0.242572500000000, 0.324125455000000, 0.403477670000000 ] mass: 107.868200 reduced_to: 63 - symbol: Ag # 64 coordinates: [ 0.242572500000000, 0.824125455000000, 0.403477670000000 ] mass: 107.868200 reduced_to: 63 - symbol: Ag # 65 coordinates: [ 0.487082580000000, 0.258057135000000, 0.114103090000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.487082580000000, 0.758057135000000, 0.114103090000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.512917420000000, 0.241942865000000, 0.614103090000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 68 coordinates: [ 0.512917420000000, 0.741942865000000, 0.614103090000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 69 coordinates: [ 0.987082580000000, 0.491942865000000, 0.114103090000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 70 coordinates: [ 0.987082580000000, 0.991942865000000, 0.114103090000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 71 coordinates: [ 0.012917420000000, 0.008057135000000, 0.614103090000000 ] mass: 107.868200 reduced_to: 71 - symbol: Ag # 72 coordinates: [ 0.012917420000000, 0.508057135000000, 0.614103090000000 ] mass: 107.868200 reduced_to: 71 - symbol: Ag # 73 coordinates: [ 0.231298530000000, 0.440418510000000, 0.180421350000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.231298530000000, 0.940418510000000, 0.180421350000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.768701470000000, 0.059581490000000, 0.680421350000000 ] mass: 107.868200 reduced_to: 75 - symbol: Ag # 76 coordinates: [ 0.768701470000000, 0.559581490000000, 0.680421350000000 ] mass: 107.868200 reduced_to: 75 - symbol: Ag # 77 coordinates: [ 0.731298530000000, 0.309581490000000, 0.180421350000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 78 coordinates: [ 0.731298530000000, 0.809581490000000, 0.180421350000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 79 coordinates: [ 0.268701470000000, 0.190418510000000, 0.680421350000000 ] mass: 107.868200 reduced_to: 79 - symbol: Ag # 80 coordinates: [ 0.268701470000000, 0.690418510000000, 0.680421350000000 ] mass: 107.868200 reduced_to: 79 - symbol: Ag # 81 coordinates: [ 0.094215640000000, 0.302568690000000, 0.204173960000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.094215640000000, 0.802568690000000, 0.204173960000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.905784360000000, 0.197431310000000, 0.704173960000000 ] mass: 107.868200 reduced_to: 83 - symbol: Ag # 84 coordinates: [ 0.905784360000000, 0.697431310000000, 0.704173960000000 ] mass: 107.868200 reduced_to: 83 - symbol: Ag # 85 coordinates: [ 0.594215640000000, 0.447431310000000, 0.204173960000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 86 coordinates: [ 0.594215640000000, 0.947431310000000, 0.204173960000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 87 coordinates: [ 0.405784360000000, 0.052568690000000, 0.704173960000000 ] mass: 107.868200 reduced_to: 87 - symbol: Ag # 88 coordinates: [ 0.405784360000000, 0.552568690000000, 0.704173960000000 ] mass: 107.868200 reduced_to: 87 - symbol: Ag # 89 coordinates: [ 0.220237020000000, 0.005739900000000, 0.581742290000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 90 coordinates: [ 0.220237020000000, 0.505739900000000, 0.581742290000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 91 coordinates: [ 0.757427500000000, 0.175874545000000, 0.903477670000000 ] mass: 107.868200 reduced_to: 91 - symbol: Ag # 92 coordinates: [ 0.757427500000000, 0.675874545000000, 0.903477670000000 ] mass: 107.868200 reduced_to: 91 - symbol: Ag # 93 coordinates: [ 0.720237020000000, 0.244260100000000, 0.581742290000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 94 coordinates: [ 0.720237020000000, 0.744260100000000, 0.581742290000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 95 coordinates: [ 0.279762980000000, 0.255739900000000, 0.081742290000000 ] mass: 107.868200 reduced_to: 95 - symbol: Ag # 96 coordinates: [ 0.279762980000000, 0.755739900000000, 0.081742290000000 ] mass: 107.868200 reduced_to: 95 - symbol: Ag # 97 coordinates: [ 0.068677160000000, 0.293565160000000, 0.512951700000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 98 coordinates: [ 0.068677160000000, 0.793565160000000, 0.512951700000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 99 coordinates: [ 0.931322840000000, 0.206434840000000, 0.012951700000000 ] mass: 107.868200 reduced_to: 99 - symbol: Ag # 100 coordinates: [ 0.931322840000000, 0.706434840000000, 0.012951700000000 ] mass: 107.868200 reduced_to: 99 - symbol: Ag # 101 coordinates: [ 0.568677160000000, 0.456434840000000, 0.512951700000000 ] mass: 107.868200 reduced_to: 101 - symbol: Ag # 102 coordinates: [ 0.568677160000000, 0.956434840000000, 0.512951700000000 ] mass: 107.868200 reduced_to: 101 - symbol: Ag # 103 coordinates: [ 0.431322840000000, 0.043565160000000, 0.012951700000000 ] mass: 107.868200 reduced_to: 103 - symbol: Ag # 104 coordinates: [ 0.431322840000000, 0.543565160000000, 0.012951700000000 ] mass: 107.868200 reduced_to: 103 - symbol: Ag # 105 coordinates: [ 0.443027880000000, 0.366433460000000, 0.338110030000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 106 coordinates: [ 0.443027880000000, 0.866433460000000, 0.338110030000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 107 coordinates: [ 0.556972120000000, 0.133566540000000, 0.838110030000000 ] mass: 107.868200 reduced_to: 107 - symbol: Ag # 108 coordinates: [ 0.556972120000000, 0.633566540000000, 0.838110030000000 ] mass: 107.868200 reduced_to: 107 - symbol: Ag # 109 coordinates: [ 0.943027880000000, 0.383566540000000, 0.338110030000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 110 coordinates: [ 0.943027880000000, 0.883566540000000, 0.338110030000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 111 coordinates: [ 0.056972120000000, 0.116433460000000, 0.838110030000000 ] mass: 107.868200 reduced_to: 111 - symbol: Ag # 112 coordinates: [ 0.056972120000000, 0.616433460000000, 0.838110030000000 ] mass: 107.868200 reduced_to: 111 - symbol: Ag # 113 coordinates: [ 0.363918580000000, 0.387272295000000, 0.874362340000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 114 coordinates: [ 0.363918580000000, 0.887272295000000, 0.874362340000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 115 coordinates: [ 0.636081420000000, 0.112727705000000, 0.374362340000000 ] mass: 107.868200 reduced_to: 115 - symbol: Ag # 116 coordinates: [ 0.636081420000000, 0.612727705000000, 0.374362340000000 ] mass: 107.868200 reduced_to: 115 - symbol: Ag # 117 coordinates: [ 0.863918580000000, 0.362727705000000, 0.874362340000000 ] mass: 107.868200 reduced_to: 117 - symbol: Ag # 118 coordinates: [ 0.863918580000000, 0.862727705000000, 0.874362340000000 ] mass: 107.868200 reduced_to: 117 - symbol: Ag # 119 coordinates: [ 0.136081420000000, 0.137272295000000, 0.374362340000000 ] mass: 107.868200 reduced_to: 119 - symbol: Ag # 120 coordinates: [ 0.136081420000000, 0.637272295000000, 0.374362340000000 ] mass: 107.868200 reduced_to: 119displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0697934800000000, 0.0005362500000000, -0.0088953300000000 ] - [ -0.0029996400000000, -0.0077471800000000, -0.0043987300000000 ] - [ 0.0025609000000000, 0.0074922900000000, -0.0043818100000000 ] - [ 0.0027855700000000, 0.0080099100000000, -0.0044085900000000 ] - [ -0.0023359700000000, 0.0077740400000000, -0.0043107900000000 ] - [ -0.0026531400000000, 0.0077689100000000, -0.0043664800000000 ] - [ 0.0028617800000000, -0.0074621700000000, -0.0043996000000000 ] - [ 0.0028627100000000, -0.0078128600000000, -0.0044518500000000 ] - [ -0.0001171200000000, -0.0456491800000000, -0.0121290500000000 ] - [ -0.0013574200000000, -0.0438280900000000, -0.0125211500000000 ] - [ 0.0018491200000000, 0.0439549000000000, -0.0124443600000000 ] - [ 0.0020522000000000, 0.0438772500000000, -0.0125140500000000 ] - [ 0.0019856800000000, 0.0430284700000000, -0.0100786800000000 ] - [ -0.0014744100000000, 0.0440698900000000, -0.0124145500000000 ] - [ 0.0004777500000000, -0.0433302700000000, -0.0119958500000000 ] - [ 0.0019148400000000, -0.0445783800000000, -0.0111832900000000 ] - [ -0.0044250000000000, -0.0008031700000000, 0.0119699500000000 ] - [ -0.0057695400000000, -0.0009907700000000, 0.0103304100000000 ] - [ 0.0059433800000000, 0.0008900700000000, 0.0103326700000000 ] - [ 0.0061302800000000, 0.0011236600000000, 0.0104492300000000 ] - [ -0.0053184600000000, 0.0009944300000000, 0.0101175300000000 ] - [ -0.0057207200000000, 0.0010517400000000, 0.0102997100000000 ] - [ 0.0062453600000000, -0.0001146300000000, 0.0108011000000000 ] - [ 0.0065885500000000, -0.0048814500000000, 0.0093340800000000 ] - [ 0.0193423300000000, -0.0067509100000000, 0.0047487400000000 ] - [ 0.0176361300000000, -0.0057226200000000, 0.0033595200000000 ] - [ -0.0175068600000000, 0.0056585500000000, 0.0033218400000000 ] - [ -0.0174546200000000, 0.0056165300000000, 0.0032092500000000 ] - [ 0.0214986500000000, 0.0035465800000000, 0.0015925800000000 ] - [ 0.0175882600000000, 0.0058744300000000, 0.0032458500000000 ] - [ -0.0175024900000000, -0.0054849000000000, 0.0036006400000000 ] - [ -0.0180674400000000, -0.0055498400000000, 0.0033494800000000 ] - [ -0.0062568500000000, 0.0035442000000000, 0.0118157100000000 ] - [ -0.0079662100000000, 0.0035807100000000, 0.0130465800000000 ] - [ 0.0084093700000000, -0.0033324600000000, 0.0118251300000000 ] - [ 0.0083361900000000, -0.0013536400000000, 0.0148274600000000 ] - [ -0.0074933800000000, -0.0035793300000000, 0.0133168800000000 ] - [ -0.0077043400000000, -0.0035683500000000, 0.0130479600000000 ] - [ 0.0081429000000000, 0.0036633400000000, 0.0130291700000000 ] - [ 0.0080643000000000, 0.0035996500000000, 0.0130361200000000 ] - [ 0.0087449700000000, 0.0219785100000000, 0.0188899300000000 ] - [ 0.0091791900000000, 0.0217913700000000, 0.0179151100000000 ] - [ -0.0091118700000000, -0.0216344400000000, 0.0181409300000000 ] - [ -0.0067494400000000, -0.0212157200000000, 0.0169477500000000 ] - [ 0.0095782200000000, -0.0218786400000000, 0.0181254000000000 ] - [ 0.0092253000000000, -0.0215725700000000, 0.0182127000000000 ] - [ -0.0072031300000000, 0.0228589000000000, 0.0194289400000000 ] - [ -0.0089763600000000, 0.0216314100000000, 0.0182440500000000 ] - [ 0.0021247200000000, 0.0006758700000000, -0.0063362300000000 ] - [ 0.0025152400000000, 0.0005859500000000, -0.0059098000000000 ] - [ -0.0028188400000000, -0.0003803200000000, -0.0055875800000000 ] - [ -0.0028973000000000, -0.0005303800000000, -0.0058837900000000 ] - [ 0.0022552200000000, -0.0000914100000000, -0.0052667300000000 ] - [ 0.0025569800000000, -0.0006197000000000, -0.0055791300000000 ] - [ -0.0027383700000000, 0.0005015700000000, -0.0057302800000000 ] - [ -0.0010979300000000, 0.0004619200000000, -0.0058940800000000 ] - [ -0.0000975300000000, 0.0033820900000000, -0.0103450300000000 ] - [ 0.0002827600000000, 0.0035071100000000, -0.0101322100000000 ] - [ -0.0037789700000000, -0.0031119500000000, 0.0003545800000000 ] - [ -0.0035530000000000, -0.0027748800000000, 0.0003120800000000 ] - [ 0.0035256900000000, 0.0026397100000000, 0.0001496100000000 ] - [ 0.0036985800000000, 0.0019896300000000, 0.0008281500000000 ] - [ -0.0033268000000000, 0.0034890700000000, -0.0006981000000000 ] - [ -0.0034330800000000, 0.0028859500000000, 0.0004595100000000 ] - [ 0.0149270000000000, -0.0172511000000000, 0.0008662200000000 ] - [ 0.0020846500000000, 0.0021208700000000, 0.0004235100000000 ] - [ -0.0017491500000000, -0.0021090700000000, 0.0002361300000000 ] - [ -0.0018067600000000, -0.0023298200000000, 0.0001274800000000 ] - [ 0.0017741000000000, -0.0023182700000000, 0.0001802100000000 ] - [ 0.0019231900000000, -0.0023183800000000, 0.0001394400000000 ] - [ -0.0021054600000000, 0.0022157200000000, 0.0001147100000000 ] - [ -0.0020130700000000, 0.0023106800000000, 0.0001058800000000 ] - [ 0.0177992000000000, -0.0014896500000000, -0.0168188300000000 ] - [ -0.0076090900000000, 0.0047815000000000, -0.0052444800000000 ] - [ 0.0076122600000000, -0.0048776500000000, -0.0051780400000000 ] - [ 0.0075305900000000, -0.0050742900000000, -0.0051368500000000 ] - [ -0.0082318400000000, -0.0047494700000000, -0.0051154800000000 ] - [ -0.0077118100000000, -0.0049617600000000, -0.0051335600000000 ] - [ 0.0077072700000000, 0.0047640700000000, -0.0050839200000000 ] - [ 0.0076828900000000, 0.0048936400000000, -0.0052439000000000 ] - [ 0.0036456600000000, 0.0058582100000000, -0.0071394600000000 ] - [ 0.0020316200000000, 0.0053639400000000, -0.0066874200000000 ] - [ -0.0023958000000000, -0.0054399700000000, -0.0067559900000000 ] - [ -0.0023004000000000, -0.0053996400000000, -0.0066991000000000 ] - [ 0.0038321400000000, -0.0042621700000000, -0.0061645500000000 ] - [ 0.0022598800000000, -0.0054626900000000, -0.0067309600000000 ] - [ -0.0021654500000000, 0.0052781700000000, -0.0066615500000000 ] - [ -0.0020937300000000, 0.0051443000000000, -0.0067670300000000 ] - [ -0.0002863300000000, -0.0034781900000000, -0.0101338900000000 ] - [ -0.0001785200000000, -0.0032190900000000, -0.0102245800000000 ] - [ 0.0032897500000000, -0.0023334500000000, 0.0003241400000000 ] - [ 0.0034079000000000, -0.0028557600000000, 0.0003638300000000 ] - [ -0.0005837900000000, 0.0038103900000000, -0.0104001200000000 ] - [ -0.0003836600000000, 0.0033040400000000, -0.0101603000000000 ] - [ 0.0104525100000000, 0.0125203200000000, -0.0096908500000000 ] - [ 0.0004192200000000, -0.0032653200000000, -0.0104562900000000 ] - [ -0.0042137900000000, 0.0058677400000000, 0.0060708700000000 ] - [ -0.0040935200000000, 0.0058283300000000, 0.0059863400000000 ] - [ 0.0037870500000000, -0.0058474000000000, 0.0059711500000000 ] - [ 0.0039047100000000, -0.0058558600000000, 0.0059289100000000 ] - [ -0.0039054400000000, -0.0062009000000000, 0.0060282700000000 ] - [ -0.0038493300000000, -0.0058162700000000, 0.0059498100000000 ] - [ 0.0040151800000000, 0.0058476700000000, 0.0059226800000000 ] - [ 0.0037523600000000, 0.0112913700000000, 0.0018177300000000 ] - [ 0.0060056400000000, -0.0025143300000000, -0.0035068900000000 ] - [ 0.0067076900000000, -0.0023976400000000, -0.0133890500000000 ] - [ -0.0065604000000000, 0.0025568200000000, -0.0133459100000000 ] - [ -0.0063725300000000, 0.0020615600000000, -0.0133630000000000 ] - [ 0.0063774900000000, 0.0023461100000000, -0.0135472000000000 ] - [ 0.0064937100000000, 0.0023389900000000, -0.0134747600000000 ] - [ -0.0067523800000000, -0.0026166000000000, -0.0135589700000000 ] - [ -0.0067128800000000, -0.0021437900000000, -0.0134921600000000 ] - [ -0.0123494400000000, 0.0157109600000000, 0.0113018600000000 ] - [ -0.0085150400000000, 0.0171386000000000, 0.0068272000000000 ] - [ 0.0086998800000000, -0.0170011500000000, 0.0069389400000000 ] - [ 0.0083466300000000, -0.0171949300000000, 0.0066797100000000 ] - [ -0.0089534100000000, -0.0169746700000000, 0.0067944300000000 ] - [ -0.0087071100000000, -0.0170735500000000, 0.0068191700000000 ] - [ 0.0085013800000000, 0.0169353900000000, 0.0067939600000000 ] - [ 0.0083651900000000, 0.0168588400000000, 0.0068332800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0653919700000000, -0.0153893800000000, -0.0005153400000000 ] - [ -0.0025674100000000, -0.0077344700000000, -0.0044002100000000 ] - [ 0.0030050000000000, 0.0079888600000000, -0.0044170000000000 ] - [ 0.0027806000000000, 0.0074739500000000, -0.0043915800000000 ] - [ -0.0032301000000000, 0.0077099800000000, -0.0044858500000000 ] - [ -0.0029133000000000, 0.0077146100000000, -0.0044306300000000 ] - [ 0.0027046700000000, -0.0080229400000000, -0.0044003100000000 ] - [ 0.0027056600000000, -0.0076703600000000, -0.0043450000000000 ] - [ -0.0029059100000000, -0.0420153300000000, -0.0128001300000000 ] - [ -0.0016408500000000, -0.0438565100000000, -0.0124254500000000 ] - [ 0.0011490300000000, 0.0437262100000000, -0.0125028400000000 ] - [ 0.0009475400000000, 0.0438097100000000, -0.0124347200000000 ] - [ -0.0049642700000000, 0.0446438600000000, -0.0148456000000000 ] - [ -0.0015239600000000, 0.0436158400000000, -0.0125327000000000 ] - [ 0.0025216600000000, -0.0443506100000000, -0.0129486500000000 ] - [ 0.0010740100000000, -0.0431155100000000, -0.0137554700000000 ] - [ -0.0071379700000000, -0.0011683800000000, 0.0086524100000000 ] - [ -0.0057749800000000, -0.0009738800000000, 0.0102999400000000 ] - [ 0.0056036800000000, 0.0010745200000000, 0.0102991300000000 ] - [ 0.0054184900000000, 0.0008434900000000, 0.0101829700000000 ] - [ -0.0062286100000000, 0.0009728400000000, 0.0105071100000000 ] - [ -0.0058257800000000, 0.0009138300000000, 0.0103316200000000 ] - [ 0.0052941500000000, -0.0018635100000000, 0.0098272700000000 ] - [ 0.0049518000000000, 0.0029630500000000, 0.0113034100000000 ] - [ 0.0158770600000000, -0.0046168000000000, 0.0018803600000000 ] - [ 0.0176231600000000, -0.0056666100000000, 0.0033000100000000 ] - [ -0.0177519500000000, 0.0057325100000000, 0.0033364500000000 ] - [ -0.0178035700000000, 0.0057746000000000, 0.0034494300000000 ] - [ 0.0138268700000000, 0.0078169800000000, 0.0050287700000000 ] - [ 0.0176705400000000, 0.0055174300000000, 0.0034122500000000 ] - [ -0.0177541600000000, -0.0059046000000000, 0.0030575900000000 ] - [ -0.0171936500000000, -0.0058418100000000, 0.0033097600000000 ] - [ -0.0094547400000000, 0.0035912700000000, 0.0143491500000000 ] - [ -0.0077170900000000, 0.0035553000000000, 0.0130985600000000 ] - [ 0.0072699300000000, -0.0038109700000000, 0.0143153100000000 ] - [ 0.0073288300000000, -0.0057666100000000, 0.0113198400000000 ] - [ -0.0081880500000000, -0.0035565100000000, 0.0128274700000000 ] - [ -0.0079762400000000, -0.0035680700000000, 0.0130975500000000 ] - [ 0.0075398100000000, 0.0034732800000000, 0.0131162600000000 ] - [ 0.0076189200000000, 0.0035372600000000, 0.0131091600000000 ] - [ 0.0094831700000000, 0.0213246500000000, 0.0174081600000000 ] - [ 0.0090504100000000, 0.0215136200000000, 0.0183722100000000 ] - [ -0.0091177300000000, -0.0216687800000000, 0.0181541300000000 ] - [ -0.0114362400000000, -0.0220713600000000, 0.0193205200000000 ] - [ 0.0086548200000000, -0.0214248700000000, 0.0181672700000000 ] - [ 0.0090044400000000, -0.0217304500000000, 0.0180819200000000 ] - [ -0.0110631700000000, 0.0204325700000000, 0.0168442700000000 ] - [ -0.0092514300000000, 0.0216694700000000, 0.0180495900000000 ] - [ 0.0029182200000000, 0.0003737300000000, -0.0052324000000000 ] - [ 0.0025260100000000, 0.0004695300000000, -0.0056572900000000 ] - [ -0.0022301500000000, -0.0006640100000000, -0.0059740700000000 ] - [ -0.0021542700000000, -0.0005143100000000, -0.0056791500000000 ] - [ 0.0027956800000000, -0.0009492700000000, -0.0062829200000000 ] - [ 0.0024876400000000, -0.0004280600000000, -0.0059856500000000 ] - [ -0.0023099800000000, 0.0005539000000000, -0.0058278200000000 ] - [ -0.0039370700000000, 0.0005913100000000, -0.0056636300000000 ] - [ 0.0007187500000000, 0.0034512800000000, -0.0099997000000000 ] - [ 0.0003458100000000, 0.0033279700000000, -0.0102098300000000 ] - [ -0.0032407000000000, -0.0024972000000000, 0.0002741000000000 ] - [ -0.0034629100000000, -0.0028322700000000, 0.0003179800000000 ] - [ 0.0034910800000000, 0.0029644600000000, 0.0004772300000000 ] - [ 0.0033267500000000, 0.0036226800000000, -0.0002042400000000 ] - [ -0.0036825100000000, 0.0021137700000000, 0.0013346300000000 ] - [ -0.0035832700000000, 0.0027195400000000, 0.0001693800000000 ] - [ -0.0106877700000000, 0.0211346500000000, -0.0005181600000000 ] - [ 0.0018499400000000, 0.0024350300000000, -0.0000904800000000 ] - [ -0.0021843300000000, -0.0024491800000000, 0.0000955800000000 ] - [ -0.0021267100000000, -0.0022279200000000, 0.0002057000000000 ] - [ 0.0021584700000000, -0.0022385600000000, 0.0001492900000000 ] - [ 0.0020100800000000, -0.0022378800000000, 0.0001916400000000 ] - [ -0.0018290200000000, 0.0023422500000000, 0.0002179900000000 ] - [ -0.0019219100000000, 0.0022475000000000, 0.0002263200000000 ] - [ -0.0343140000000000, 0.0117401900000000, 0.0070229900000000 ] - [ -0.0077028100000000, 0.0050043700000000, -0.0050397300000000 ] - [ 0.0077006600000000, -0.0049096400000000, -0.0051051500000000 ] - [ 0.0077820400000000, -0.0047148100000000, -0.0051463200000000 ] - [ -0.0070834800000000, -0.0050378200000000, -0.0051693000000000 ] - [ -0.0075999100000000, -0.0048262300000000, -0.0051505500000000 ] - [ 0.0076043600000000, 0.0050241800000000, -0.0052010900000000 ] - [ 0.0076288000000000, 0.0048934300000000, -0.0050415600000000 ] - [ 0.0007104600000000, 0.0048514500000000, -0.0062223000000000 ] - [ 0.0023412600000000, 0.0053598500000000, -0.0066782400000000 ] - [ -0.0019766500000000, -0.0052856900000000, -0.0066099300000000 ] - [ -0.0020720000000000, -0.0053278900000000, -0.0066664100000000 ] - [ 0.0005465800000000, -0.0064620300000000, -0.0071960000000000 ] - [ 0.0021137200000000, -0.0052659400000000, -0.0066366300000000 ] - [ -0.0022059200000000, 0.0054457000000000, -0.0067052300000000 ] - [ -0.0022790400000000, 0.0055775300000000, -0.0065960300000000 ] - [ -0.0003409300000000, -0.0033603700000000, -0.0102076400000000 ] - [ -0.0004470000000000, -0.0036194000000000, -0.0101158200000000 ] - [ 0.0037251000000000, -0.0032663500000000, 0.0003038600000000 ] - [ 0.0036076100000000, -0.0027532800000000, 0.0002668300000000 ] - [ -0.0000459800000000, 0.0030293900000000, -0.0099459800000000 ] - [ -0.0002435700000000, 0.0035320300000000, -0.0101824600000000 ] - [ -0.0099884200000000, -0.0198766600000000, -0.0107119100000000 ] - [ 0.0002070500000000, -0.0035703800000000, -0.0098837100000000 ] - [ -0.0038150000000000, 0.0057744400000000, 0.0058371700000000 ] - [ -0.0039345700000000, 0.0058168200000000, 0.0059208800000000 ] - [ 0.0042434000000000, -0.0057959400000000, 0.0059348800000000 ] - [ 0.0041226300000000, -0.0057879700000000, 0.0059773000000000 ] - [ -0.0041207400000000, -0.0054413600000000, 0.0058784800000000 ] - [ -0.0041786800000000, -0.0058271400000000, 0.0059574000000000 ] - [ 0.0040142600000000, 0.0057956200000000, 0.0059834000000000 ] - [ 0.0042613300000000, 0.0003855200000000, 0.0100560900000000 ] - [ 0.0070906300000000, -0.0021499700000000, -0.0233385700000000 ] - [ 0.0064863800000000, -0.0022701200000000, -0.0135203900000000 ] - [ -0.0066327000000000, 0.0021129600000000, -0.0135640400000000 ] - [ -0.0068193800000000, 0.0026033200000000, -0.0135460600000000 ] - [ 0.0068165600000000, 0.0023209600000000, -0.0133642400000000 ] - [ 0.0067006100000000, 0.0023283700000000, -0.0134357800000000 ] - [ -0.0064422100000000, -0.0020479900000000, -0.0133504200000000 ] - [ -0.0064825600000000, -0.0025258500000000, -0.0134171600000000 ] - [ -0.0047965700000000, 0.0184419800000000, 0.0024828700000000 ] - [ -0.0086918100000000, 0.0169967800000000, 0.0067874300000000 ] - [ 0.0085076100000000, -0.0171310300000000, 0.0066758300000000 ] - [ 0.0088591500000000, -0.0169423900000000, 0.0069330800000000 ] - [ -0.0082524100000000, -0.0171621200000000, 0.0068197500000000 ] - [ -0.0084994700000000, -0.0170630600000000, 0.0067949300000000 ] - [ 0.0087038600000000, 0.0171979600000000, 0.0068210300000000 ] - [ 0.0088389000000000, 0.0172782200000000, 0.0067815900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0049306400000000, -0.0800519900000000, 0.0045439400000000 ] - [ -0.0027894400000000, -0.0074909600000000, -0.0042207600000000 ] - [ 0.0025360700000000, 0.0076674800000000, -0.0043064600000000 ] - [ 0.0030519000000000, 0.0076951100000000, -0.0042551500000000 ] - [ -0.0028151300000000, 0.0076973200000000, -0.0043360300000000 ] - [ -0.0028109500000000, 0.0078395000000000, -0.0044204800000000 ] - [ 0.0028538700000000, -0.0078395900000000, -0.0043876500000000 ] - [ 0.0025024300000000, -0.0078403800000000, -0.0045190700000000 ] - [ -0.0010022200000000, -0.0439785000000000, -0.0138282700000000 ] - [ -0.0013759400000000, -0.0434661000000000, -0.0125757700000000 ] - [ 0.0014828700000000, 0.0439605300000000, -0.0124766500000000 ] - [ 0.0014595000000000, 0.0439197600000000, -0.0125911500000000 ] - [ -0.0024016900000000, 0.0433717500000000, -0.0129524000000000 ] - [ -0.0014881100000000, 0.0442445700000000, -0.0125015600000000 ] - [ 0.0013163500000000, -0.0406259800000000, -0.0093863500000000 ] - [ 0.0033849100000000, -0.0417396100000000, -0.0125787300000000 ] - [ -0.0052377900000000, -0.0017607200000000, 0.0105636400000000 ] - [ -0.0058016100000000, -0.0009042000000000, 0.0103032800000000 ] - [ 0.0057850400000000, 0.0009977000000000, 0.0102795200000000 ] - [ 0.0057781900000000, 0.0009811400000000, 0.0104569400000000 ] - [ -0.0055288500000000, 0.0008087100000000, 0.0101070200000000 ] - [ -0.0057636800000000, 0.0010934700000000, 0.0103264400000000 ] - [ 0.0070772200000000, 0.0016833800000000, 0.0094920400000000 ] - [ 0.0042670300000000, 0.0031060400000000, 0.0115921100000000 ] - [ 0.0167755700000000, -0.0054832200000000, 0.0026062800000000 ] - [ 0.0176409800000000, -0.0056191700000000, 0.0033153200000000 ] - [ -0.0176450100000000, 0.0057530900000000, 0.0033127000000000 ] - [ -0.0175752800000000, 0.0055865300000000, 0.0033857300000000 ] - [ 0.0160140900000000, 0.0067112000000000, 0.0034384900000000 ] - [ 0.0176706600000000, 0.0058938200000000, 0.0033006400000000 ] - [ -0.0171847500000000, -0.0050666400000000, 0.0025365600000000 ] - [ -0.0174985700000000, -0.0055031200000000, 0.0036154100000000 ] - [ -0.0079077500000000, 0.0028988800000000, 0.0129832000000000 ] - [ -0.0076927500000000, 0.0038521700000000, 0.0130802400000000 ] - [ 0.0060776200000000, -0.0010059000000000, 0.0125644400000000 ] - [ 0.0107838400000000, -0.0000943100000000, 0.0166413100000000 ] - [ -0.0078690400000000, -0.0036508300000000, 0.0127671300000000 ] - [ -0.0078537000000000, -0.0034635000000000, 0.0130078600000000 ] - [ 0.0078710000000000, 0.0036129100000000, 0.0130825000000000 ] - [ 0.0077931500000000, 0.0035421300000000, 0.0131267000000000 ] - [ 0.0089606600000000, 0.0217663700000000, 0.0191627800000000 ] - [ 0.0090205900000000, 0.0218837000000000, 0.0183061800000000 ] - [ -0.0092262200000000, -0.0215216100000000, 0.0183100200000000 ] - [ -0.0075441700000000, -0.0216304000000000, 0.0178875400000000 ] - [ 0.0090712400000000, -0.0216398100000000, 0.0180988700000000 ] - [ 0.0091077700000000, -0.0215915300000000, 0.0181657800000000 ] - [ -0.0092195000000000, 0.0224133400000000, 0.0179593700000000 ] - [ -0.0091780000000000, 0.0219710800000000, 0.0180939200000000 ] - [ 0.0024330700000000, 0.0010158600000000, -0.0052698200000000 ] - [ 0.0025249100000000, 0.0001850500000000, -0.0057074800000000 ] - [ -0.0025042100000000, -0.0005786700000000, -0.0057105600000000 ] - [ -0.0025198200000000, -0.0004845600000000, -0.0060027900000000 ] - [ 0.0025195700000000, -0.0000395300000000, -0.0057036900000000 ] - [ 0.0024810500000000, -0.0007866300000000, -0.0058343900000000 ] - [ -0.0023280800000000, 0.0001845500000000, -0.0054215400000000 ] - [ -0.0022985500000000, 0.0005303000000000, -0.0067919900000000 ] - [ 0.0002236900000000, 0.0034506200000000, -0.0103449600000000 ] - [ 0.0003606500000000, 0.0033649000000000, -0.0101366300000000 ] - [ -0.0035588600000000, -0.0026074700000000, 0.0002215700000000 ] - [ -0.0035405400000000, -0.0028291700000000, 0.0003421200000000 ] - [ 0.0034309000000000, 0.0027467700000000, 0.0003944000000000 ] - [ 0.0026895100000000, 0.0032568000000000, -0.0003457100000000 ] - [ -0.0031567400000000, 0.0028780600000000, -0.0001887300000000 ] - [ -0.0035571000000000, 0.0026254300000000, 0.0002163200000000 ] - [ -0.0178971300000000, 0.0259497700000000, -0.0004674800000000 ] - [ 0.0020152400000000, 0.0020220200000000, 0.0004449600000000 ] - [ -0.0017689800000000, -0.0022087900000000, 0.0001987000000000 ] - [ -0.0021171400000000, -0.0023938100000000, 0.0000734200000000 ] - [ 0.0020359800000000, -0.0022302900000000, 0.0000458100000000 ] - [ 0.0019521800000000, -0.0023060000000000, 0.0001967200000000 ] - [ -0.0019563500000000, 0.0022113500000000, 0.0001606600000000 ] - [ -0.0019230100000000, 0.0023751300000000, 0.0002577800000000 ] - [ -0.0139719800000000, 0.0038499100000000, -0.0014464800000000 ] - [ -0.0076990300000000, 0.0046906300000000, -0.0052197100000000 ] - [ 0.0077048000000000, -0.0049784300000000, -0.0051121500000000 ] - [ 0.0075950100000000, -0.0048145000000000, -0.0050916900000000 ] - [ -0.0075460700000000, -0.0048783600000000, -0.0051584500000000 ] - [ -0.0076676400000000, -0.0050073700000000, -0.0051426300000000 ] - [ 0.0073796100000000, 0.0051028000000000, -0.0052246900000000 ] - [ 0.0077057700000000, 0.0047540100000000, -0.0052346200000000 ] - [ 0.0025097400000000, 0.0054798200000000, -0.0068301100000000 ] - [ 0.0022110100000000, 0.0051855600000000, -0.0067311600000000 ] - [ -0.0021981400000000, -0.0053324700000000, -0.0067040600000000 ] - [ -0.0021504200000000, -0.0054047000000000, -0.0066581000000000 ] - [ 0.0023161900000000, -0.0057969100000000, -0.0063759600000000 ] - [ 0.0023798200000000, -0.0056701700000000, -0.0067702300000000 ] - [ -0.0020121100000000, 0.0047003700000000, -0.0069298600000000 ] - [ -0.0023014700000000, 0.0057517900000000, -0.0072004400000000 ] - [ -0.0003376700000000, -0.0034105000000000, -0.0101496700000000 ] - [ -0.0001153400000000, -0.0032526000000000, -0.0101524300000000 ] - [ 0.0035451700000000, -0.0029503800000000, 0.0002758400000000 ] - [ 0.0034798400000000, -0.0028274900000000, 0.0003043000000000 ] - [ -0.0003145500000000, 0.0034868600000000, -0.0101064000000000 ] - [ -0.0003505700000000, 0.0033415800000000, -0.0101904900000000 ] - [ 0.0161151600000000, 0.0111067100000000, -0.0091373800000000 ] - [ 0.0002858200000000, -0.0038879100000000, -0.0100067500000000 ] - [ -0.0040704100000000, 0.0058272100000000, 0.0060950800000000 ] - [ -0.0040333100000000, 0.0057395200000000, 0.0060093200000000 ] - [ 0.0040676600000000, -0.0057381700000000, 0.0059637700000000 ] - [ 0.0040439900000000, -0.0058615400000000, 0.0059519800000000 ] - [ -0.0040649400000000, -0.0056048900000000, 0.0060475200000000 ] - [ -0.0039356200000000, -0.0059128500000000, 0.0059171700000000 ] - [ 0.0038215900000000, 0.0056333400000000, 0.0057520300000000 ] - [ 0.0068064300000000, 0.0254834900000000, -0.0053425200000000 ] - [ 0.0055195300000000, -0.0033136200000000, -0.0184884300000000 ] - [ 0.0066296500000000, -0.0025688000000000, -0.0135271700000000 ] - [ -0.0062014300000000, 0.0022503000000000, -0.0136407000000000 ] - [ -0.0068161700000000, 0.0021766700000000, -0.0133117800000000 ] - [ 0.0066062100000000, 0.0023582300000000, -0.0135005000000000 ] - [ 0.0065801000000000, 0.0022823100000000, -0.0134558500000000 ] - [ -0.0065987900000000, -0.0023906300000000, -0.0134421500000000 ] - [ -0.0065725100000000, -0.0024191800000000, -0.0134421800000000 ] - [ -0.0099330100000000, 0.0141623000000000, 0.0083449900000000 ] - [ -0.0085845600000000, 0.0169066300000000, 0.0068140700000000 ] - [ 0.0086390000000000, -0.0169801600000000, 0.0067774200000000 ] - [ 0.0080635200000000, -0.0168994700000000, 0.0064939400000000 ] - [ -0.0086516100000000, -0.0170115200000000, 0.0068416700000000 ] - [ -0.0086075400000000, -0.0171034800000000, 0.0068117600000000 ] - [ 0.0084275600000000, 0.0170561400000000, 0.0068933700000000 ] - [ 0.0089584600000000, 0.0173746500000000, 0.0067264000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0109853100000000, 0.0650649900000000, -0.0129218200000000 ] - [ -0.0027782900000000, -0.0079954000000000, -0.0045791800000000 ] - [ 0.0030339900000000, 0.0078168600000000, -0.0044896500000000 ] - [ 0.0025173100000000, 0.0077879200000000, -0.0045412500000000 ] - [ -0.0027525700000000, 0.0077862500000000, -0.0044613500000000 ] - [ -0.0027581600000000, 0.0076443600000000, -0.0043771600000000 ] - [ 0.0027127900000000, -0.0076433200000000, -0.0044098300000000 ] - [ 0.0030646600000000, -0.0076441400000000, -0.0042783400000000 ] - [ -0.0019933400000000, -0.0437145900000000, -0.0111170500000000 ] - [ -0.0016248800000000, -0.0442215700000000, -0.0123703700000000 ] - [ 0.0015169400000000, 0.0437249600000000, -0.0124712700000000 ] - [ 0.0015376600000000, 0.0437672300000000, -0.0123577700000000 ] - [ -0.0005927500000000, 0.0443163300000000, -0.0119946200000000 ] - [ -0.0015080200000000, 0.0434410900000000, -0.0124458700000000 ] - [ 0.0016842300000000, -0.0470757900000000, -0.0155797700000000 ] - [ -0.0003717900000000, -0.0458990700000000, -0.0123980200000000 ] - [ -0.0063112800000000, -0.0002074700000000, 0.0100759000000000 ] - [ -0.0057446200000000, -0.0010611800000000, 0.0103293000000000 ] - [ 0.0057626300000000, 0.0009669000000000, 0.0103534600000000 ] - [ 0.0057698400000000, 0.0009822700000000, 0.0101772400000000 ] - [ -0.0060207100000000, 0.0011543700000000, 0.0105305100000000 ] - [ -0.0057832000000000, 0.0008710300000000, 0.0103071300000000 ] - [ 0.0044490800000000, -0.0037095800000000, 0.0111692400000000 ] - [ 0.0072597100000000, -0.0050249600000000, 0.0090550700000000 ] - [ 0.0184757000000000, -0.0059111600000000, 0.0040435000000000 ] - [ 0.0176176400000000, -0.0057746300000000, 0.0033419600000000 ] - [ -0.0176141300000000, 0.0056426700000000, 0.0033437600000000 ] - [ -0.0176836100000000, 0.0058077000000000, 0.0032716000000000 ] - [ 0.0192714500000000, 0.0046727200000000, 0.0032164000000000 ] - [ 0.0175897000000000, 0.0054998100000000, 0.0033562300000000 ] - [ -0.0180734100000000, -0.0063333400000000, 0.0041208400000000 ] - [ -0.0177576900000000, -0.0058965000000000, 0.0030402400000000 ] - [ -0.0077721800000000, 0.0042366700000000, 0.0131737900000000 ] - [ -0.0079838000000000, 0.0032825000000000, 0.0130665900000000 ] - [ 0.0096230700000000, -0.0061957100000000, 0.0136107600000000 ] - [ 0.0049534400000000, -0.0069904800000000, 0.0095609200000000 ] - [ -0.0078099000000000, -0.0034877800000000, 0.0133836600000000 ] - [ -0.0078239300000000, -0.0036711400000000, 0.0131397100000000 ] - [ 0.0078083400000000, 0.0035225700000000, 0.0130646800000000 ] - [ 0.0078855700000000, 0.0035926800000000, 0.0130214000000000 ] - [ 0.0092695200000000, 0.0215353200000000, 0.0171303500000000 ] - [ 0.0092087400000000, 0.0214248000000000, 0.0179808100000000 ] - [ -0.0090002900000000, -0.0217842100000000, 0.0179826200000000 ] - [ -0.0106782800000000, -0.0216740800000000, 0.0184056000000000 ] - [ 0.0091564200000000, -0.0216663600000000, 0.0181935100000000 ] - [ 0.0091192200000000, -0.0217154700000000, 0.0181271100000000 ] - [ -0.0090102800000000, 0.0208764400000000, 0.0183404200000000 ] - [ -0.0090491200000000, 0.0213355600000000, 0.0181983200000000 ] - [ 0.0026149600000000, 0.0000513900000000, -0.0063011100000000 ] - [ 0.0025152100000000, 0.0008693400000000, -0.0058583700000000 ] - [ -0.0025440100000000, -0.0004659700000000, -0.0058516600000000 ] - [ -0.0025280300000000, -0.0005587600000000, -0.0055612200000000 ] - [ 0.0025170300000000, -0.0010030300000000, -0.0058704100000000 ] - [ 0.0025613100000000, -0.0002583800000000, -0.0057340200000000 ] - [ -0.0027239100000000, 0.0008688300000000, -0.0061391400000000 ] - [ -0.0027524900000000, 0.0005264900000000, -0.0047687800000000 ] - [ 0.0004086300000000, 0.0033844300000000, -0.0099977900000000 ] - [ 0.0002705400000000, 0.0034682200000000, -0.0102061100000000 ] - [ -0.0034562600000000, -0.0029983100000000, 0.0004070700000000 ] - [ -0.0034746200000000, -0.0027757900000000, 0.0002868600000000 ] - [ 0.0035830600000000, 0.0028507300000000, 0.0002304000000000 ] - [ 0.0043219600000000, 0.0023417900000000, 0.0009733900000000 ] - [ -0.0038527000000000, 0.0027308900000000, 0.0008058400000000 ] - [ -0.0034581500000000, 0.0029770100000000, 0.0004101600000000 ] - [ 0.0227151700000000, -0.0221815900000000, 0.0008033000000000 ] - [ 0.0019197200000000, 0.0025356300000000, -0.0001132800000000 ] - [ -0.0021671200000000, -0.0023503400000000, 0.0001300100000000 ] - [ -0.0018161400000000, -0.0021643800000000, 0.0002547300000000 ] - [ 0.0018990200000000, -0.0023277400000000, 0.0002819900000000 ] - [ 0.0019820400000000, -0.0022517000000000, 0.0001309500000000 ] - [ -0.0019775500000000, 0.0023475900000000, 0.0001681900000000 ] - [ -0.0020103700000000, 0.0021850500000000, 0.0000697100000000 ] - [ -0.0013809600000000, 0.0058950200000000, -0.0088407000000000 ] - [ -0.0076085700000000, 0.0051048300000000, -0.0050631300000000 ] - [ 0.0076048800000000, -0.0048127900000000, -0.0051721800000000 ] - [ 0.0077147400000000, -0.0049763500000000, -0.0051921600000000 ] - [ -0.0077619100000000, -0.0049131800000000, -0.0051249400000000 ] - [ -0.0076419700000000, -0.0047831700000000, -0.0051411200000000 ] - [ 0.0079321200000000, 0.0046880800000000, -0.0050622100000000 ] - [ 0.0076036900000000, 0.0050371300000000, -0.0050527800000000 ] - [ 0.0018617800000000, 0.0052493900000000, -0.0065373000000000 ] - [ 0.0021612900000000, 0.0055392500000000, -0.0066364200000000 ] - [ -0.0021715400000000, -0.0053953500000000, -0.0066630900000000 ] - [ -0.0022191300000000, -0.0053234000000000, -0.0067096900000000 ] - [ 0.0020425600000000, -0.0049378200000000, -0.0069875700000000 ] - [ 0.0019880400000000, -0.0050549800000000, -0.0065952200000000 ] - [ -0.0023577000000000, 0.0060274000000000, -0.0064385400000000 ] - [ -0.0020699700000000, 0.0049715100000000, -0.0061725200000000 ] - [ -0.0002919800000000, -0.0034268800000000, -0.0101940700000000 ] - [ -0.0005137500000000, -0.0035843100000000, -0.0101893600000000 ] - [ 0.0034704900000000, -0.0026540800000000, 0.0003535000000000 ] - [ 0.0035364700000000, -0.0027771000000000, 0.0003243400000000 ] - [ -0.0003159600000000, 0.0033485300000000, -0.0102383200000000 ] - [ -0.0002800300000000, 0.0034942300000000, -0.0101542200000000 ] - [ -0.0161740800000000, -0.0185383900000000, -0.0113197300000000 ] - [ 0.0003440500000000, -0.0029508300000000, -0.0103313500000000 ] - [ -0.0039558100000000, 0.0058165400000000, 0.0058180600000000 ] - [ -0.0039942700000000, 0.0059050900000000, 0.0059040000000000 ] - [ 0.0039581400000000, -0.0059053900000000, 0.0059501100000000 ] - [ 0.0039837400000000, -0.0057805000000000, 0.0059617200000000 ] - [ -0.0039638500000000, -0.0060370700000000, 0.0058648000000000 ] - [ -0.0040931200000000, -0.0057291500000000, 0.0059968400000000 ] - [ 0.0042071000000000, 0.0060061500000000, 0.0061622100000000 ] - [ 0.0015058000000000, -0.0129344400000000, 0.0167567600000000 ] - [ 0.0076271700000000, -0.0012984000000000, -0.0085183300000000 ] - [ 0.0065622700000000, -0.0020973000000000, -0.0133859400000000 ] - [ -0.0069918200000000, 0.0024157700000000, -0.0132751200000000 ] - [ -0.0063733300000000, 0.0024922500000000, -0.0136042500000000 ] - [ 0.0065868500000000, 0.0023082000000000, -0.0134123700000000 ] - [ 0.0066127700000000, 0.0023841800000000, -0.0134574700000000 ] - [ -0.0065931600000000, -0.0022770400000000, -0.0134712500000000 ] - [ -0.0066176700000000, -0.0022489400000000, -0.0134706600000000 ] - [ -0.0072456900000000, 0.0199713800000000, 0.0054911400000000 ] - [ -0.0086207300000000, 0.0172218700000000, 0.0068042800000000 ] - [ 0.0085650300000000, -0.0171510700000000, 0.0068396800000000 ] - [ 0.0091361400000000, -0.0172263300000000, 0.0071201500000000 ] - [ -0.0085537800000000, -0.0171188900000000, 0.0067760400000000 ] - [ -0.0085984400000000, -0.0170269900000000, 0.0068062500000000 ] - [ 0.0087798100000000, 0.0170706200000000, 0.0067231000000000 ] - [ 0.0082509100000000, 0.0167552300000000, 0.0068889700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0070360500000000, 0.0009051100000000, -0.0786893500000000 ] - [ -0.0027841000000000, -0.0075624400000000, -0.0048764600000000 ] - [ 0.0027679600000000, 0.0076500300000000, -0.0042818600000000 ] - [ 0.0027943800000000, 0.0075996400000000, -0.0042592300000000 ] - [ -0.0026977500000000, 0.0076799400000000, -0.0045749100000000 ] - [ -0.0027530100000000, 0.0077633700000000, -0.0044564300000000 ] - [ 0.0028383500000000, -0.0078623000000000, -0.0042470600000000 ] - [ 0.0027844600000000, -0.0077301500000000, -0.0042476200000000 ] - [ -0.0032118300000000, -0.0433869800000000, -0.0118392000000000 ] - [ -0.0015986900000000, -0.0438936600000000, -0.0123893100000000 ] - [ 0.0016231100000000, 0.0439535000000000, -0.0124308800000000 ] - [ 0.0014836900000000, 0.0437632900000000, -0.0124485400000000 ] - [ 0.0009424100000000, 0.0434722300000000, -0.0100761200000000 ] - [ -0.0013981800000000, 0.0437905500000000, -0.0123729000000000 ] - [ 0.0011033300000000, -0.0407842400000000, -0.0109138200000000 ] - [ 0.0010090300000000, -0.0461490200000000, -0.0117657100000000 ] - [ -0.0060718800000000, -0.0016627700000000, 0.0133601600000000 ] - [ -0.0056554500000000, -0.0009672300000000, 0.0103689200000000 ] - [ 0.0057778500000000, 0.0010223100000000, 0.0103016000000000 ] - [ 0.0058761500000000, 0.0010938600000000, 0.0103471300000000 ] - [ -0.0059155400000000, 0.0009263200000000, 0.0105157400000000 ] - [ -0.0057755800000000, 0.0009868800000000, 0.0103086100000000 ] - [ 0.0057616300000000, -0.0023113200000000, 0.0110451600000000 ] - [ 0.0052556700000000, 0.0005985200000000, 0.0103161300000000 ] - [ 0.0181353500000000, -0.0056288700000000, 0.0037255700000000 ] - [ 0.0176837800000000, -0.0057357800000000, 0.0033188800000000 ] - [ -0.0176525800000000, 0.0057001700000000, 0.0033226800000000 ] - [ -0.0177661900000000, 0.0057665100000000, 0.0032982100000000 ] - [ 0.0158080100000000, 0.0060540300000000, 0.0041593700000000 ] - [ 0.0175621100000000, 0.0056725500000000, 0.0032787000000000 ] - [ -0.0177502300000000, -0.0068023800000000, 0.0052093100000000 ] - [ -0.0176249700000000, -0.0056951900000000, 0.0033330200000000 ] - [ -0.0098813000000000, 0.0035345000000000, 0.0172744300000000 ] - [ -0.0079931000000000, 0.0036010800000000, 0.0131934000000000 ] - [ 0.0078173700000000, -0.0058961800000000, 0.0136345000000000 ] - [ 0.0081564900000000, -0.0026820100000000, 0.0130696700000000 ] - [ -0.0079743600000000, -0.0035403800000000, 0.0132416200000000 ] - [ -0.0078060200000000, -0.0035818500000000, 0.0130869800000000 ] - [ 0.0078394600000000, 0.0035251100000000, 0.0130179200000000 ] - [ 0.0079246100000000, 0.0036054200000000, 0.0130213200000000 ] - [ 0.0089633100000000, 0.0234735000000000, 0.0223005700000000 ] - [ 0.0090525100000000, 0.0214658300000000, 0.0184318900000000 ] - [ -0.0091693400000000, -0.0216776000000000, 0.0180087100000000 ] - [ -0.0099068400000000, -0.0218594200000000, 0.0182581800000000 ] - [ 0.0092793600000000, -0.0218382600000000, 0.0181495500000000 ] - [ 0.0091329200000000, -0.0216576500000000, 0.0181590000000000 ] - [ -0.0077243800000000, 0.0219629200000000, 0.0183968200000000 ] - [ -0.0090365200000000, 0.0215472200000000, 0.0180492300000000 ] - [ 0.0023429200000000, 0.0002093000000000, -0.0063520500000000 ] - [ 0.0024684800000000, 0.0005407400000000, -0.0058293200000000 ] - [ -0.0025200800000000, -0.0003992600000000, -0.0057007700000000 ] - [ -0.0026418800000000, -0.0005707900000000, -0.0057688400000000 ] - [ 0.0031967800000000, -0.0002566900000000, -0.0055894300000000 ] - [ 0.0026398000000000, -0.0004758500000000, -0.0056873200000000 ] - [ -0.0023293700000000, 0.0008088900000000, -0.0061438700000000 ] - [ -0.0023100800000000, 0.0002174200000000, -0.0056481700000000 ] - [ 0.0002916000000000, 0.0034017200000000, -0.0100668900000000 ] - [ 0.0003044900000000, 0.0034092200000000, -0.0101381500000000 ] - [ -0.0035705700000000, -0.0029635200000000, 0.0004441400000000 ] - [ -0.0035292000000000, -0.0028068500000000, 0.0003285000000000 ] - [ 0.0035070700000000, 0.0029503200000000, 0.0004222600000000 ] - [ 0.0042941200000000, 0.0022099900000000, 0.0007016800000000 ] - [ -0.0044879000000000, 0.0024599900000000, 0.0014304900000000 ] - [ -0.0035085500000000, 0.0028315700000000, 0.0002626600000000 ] - [ 0.0040072600000000, 0.0001505700000000, -0.0028373500000000 ] - [ 0.0020010000000000, 0.0022554000000000, 0.0003639100000000 ] - [ -0.0022414100000000, -0.0024987200000000, 0.0002687600000000 ] - [ -0.0020547200000000, -0.0023225100000000, 0.0000798400000000 ] - [ 0.0018548300000000, -0.0022783300000000, 0.0003054800000000 ] - [ 0.0019398800000000, -0.0022746100000000, 0.0002101700000000 ] - [ -0.0019500300000000, 0.0022793400000000, 0.0001518900000000 ] - [ -0.0019550400000000, 0.0022424500000000, 0.0001238900000000 ] - [ -0.0166872100000000, 0.0074036100000000, -0.0036776800000000 ] - [ -0.0076287100000000, 0.0050197900000000, -0.0050262900000000 ] - [ 0.0076344600000000, -0.0048786000000000, -0.0051753400000000 ] - [ 0.0076860000000000, -0.0048665100000000, -0.0051948000000000 ] - [ -0.0077264900000000, -0.0048424700000000, -0.0050357800000000 ] - [ -0.0076674500000000, -0.0049026800000000, -0.0051267200000000 ] - [ 0.0075789400000000, 0.0048503200000000, -0.0053988400000000 ] - [ 0.0075985500000000, 0.0050144800000000, -0.0052593000000000 ] - [ 0.0018555500000000, 0.0051002200000000, -0.0065500100000000 ] - [ 0.0022375300000000, 0.0053504400000000, -0.0066007700000000 ] - [ -0.0022105400000000, -0.0053904100000000, -0.0067313300000000 ] - [ -0.0021903900000000, -0.0053403100000000, -0.0067113300000000 ] - [ 0.0032157800000000, -0.0046527300000000, -0.0069683100000000 ] - [ 0.0020070800000000, -0.0051575200000000, -0.0065754900000000 ] - [ -0.0021289800000000, 0.0050033900000000, -0.0070526200000000 ] - [ -0.0027693200000000, 0.0051257100000000, -0.0066135100000000 ] - [ -0.0002973800000000, -0.0033906500000000, -0.0102218600000000 ] - [ -0.0000032600000000, -0.0033965100000000, -0.0104393300000000 ] - [ 0.0034847000000000, -0.0029857200000000, 0.0002836800000000 ] - [ 0.0035275900000000, -0.0028025800000000, 0.0003197900000000 ] - [ -0.0004103700000000, 0.0035985000000000, -0.0104139900000000 ] - [ -0.0002866500000000, 0.0034463900000000, -0.0102136500000000 ] - [ 0.0032904300000000, 0.0002548500000000, -0.0114476800000000 ] - [ 0.0002922800000000, -0.0033666000000000, -0.0098512800000000 ] - [ -0.0039529900000000, 0.0058908000000000, 0.0058028300000000 ] - [ -0.0040360600000000, 0.0058483700000000, 0.0059313600000000 ] - [ 0.0038803400000000, -0.0058256400000000, 0.0060435600000000 ] - [ 0.0039935400000000, -0.0058161300000000, 0.0059915300000000 ] - [ -0.0040447100000000, -0.0057973400000000, 0.0053584500000000 ] - [ -0.0040130600000000, -0.0058338000000000, 0.0058819000000000 ] - [ 0.0039253100000000, 0.0059056500000000, 0.0061981900000000 ] - [ 0.0009639800000000, -0.0052860900000000, 0.0106577500000000 ] - [ 0.0141207700000000, -0.0044942700000000, 0.0034841400000000 ] - [ 0.0065969200000000, -0.0023097000000000, -0.0133791000000000 ] - [ -0.0062691200000000, 0.0022047800000000, -0.0136221000000000 ] - [ -0.0064460100000000, 0.0023734600000000, -0.0135417900000000 ] - [ 0.0066535200000000, 0.0023899700000000, -0.0133259900000000 ] - [ 0.0066177100000000, 0.0023321700000000, -0.0134390400000000 ] - [ -0.0066053900000000, -0.0024114400000000, -0.0135333800000000 ] - [ -0.0066128700000000, -0.0022554200000000, -0.0135158800000000 ] - [ -0.0016759700000000, 0.0185241600000000, 0.0403314300000000 ] - [ -0.0086891700000000, 0.0170629200000000, 0.0069129800000000 ] - [ 0.0084886500000000, -0.0170717500000000, 0.0066802200000000 ] - [ 0.0084903900000000, -0.0170939200000000, 0.0066319600000000 ] - [ -0.0085071900000000, -0.0170524900000000, 0.0068387000000000 ] - [ -0.0086178800000000, -0.0170706900000000, 0.0068364600000000 ] - [ 0.0087055600000000, 0.0171759500000000, 0.0067274900000000 ] - [ 0.0086928100000000, 0.0170875200000000, 0.0067656800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013614100000000, -0.0165551000000000, 0.0708347700000000 ] - [ -0.0027850200000000, -0.0079209900000000, -0.0039227700000000 ] - [ 0.0028027400000000, 0.0078334300000000, -0.0045140200000000 ] - [ 0.0027768900000000, 0.0078858300000000, -0.0045385200000000 ] - [ -0.0028723600000000, 0.0078054500000000, -0.0042198800000000 ] - [ -0.0028168800000000, 0.0077201900000000, -0.0043406800000000 ] - [ 0.0027310600000000, -0.0076216100000000, -0.0045501800000000 ] - [ 0.0027848500000000, -0.0077526600000000, -0.0045507300000000 ] - [ 0.0001889100000000, -0.0443019400000000, -0.0130914800000000 ] - [ -0.0013990900000000, -0.0437959800000000, -0.0125587900000000 ] - [ 0.0013751800000000, 0.0437338500000000, -0.0125176800000000 ] - [ 0.0015152100000000, 0.0439250700000000, -0.0124995400000000 ] - [ -0.0039228100000000, 0.0442112500000000, -0.0148577400000000 ] - [ -0.0015986700000000, 0.0438974000000000, -0.0125754700000000 ] - [ 0.0018952500000000, -0.0469169000000000, -0.0140237900000000 ] - [ 0.0019828100000000, -0.0415176000000000, -0.0131881600000000 ] - [ -0.0055103000000000, -0.0003045300000000, 0.0071935100000000 ] - [ -0.0058934200000000, -0.0009975900000000, 0.0102657200000000 ] - [ 0.0057711400000000, 0.0009431300000000, 0.0103344200000000 ] - [ 0.0056729700000000, 0.0008688400000000, 0.0102884400000000 ] - [ -0.0056374500000000, 0.0010394100000000, 0.0101171100000000 ] - [ -0.0057734100000000, 0.0009770700000000, 0.0103272500000000 ] - [ 0.0057912800000000, 0.0003428400000000, 0.0095990000000000 ] - [ 0.0062915500000000, -0.0025604300000000, 0.0103180800000000 ] - [ 0.0171250900000000, -0.0057734400000000, 0.0029362300000000 ] - [ 0.0175749100000000, -0.0056635500000000, 0.0033367000000000 ] - [ -0.0176064600000000, 0.0056996000000000, 0.0033319900000000 ] - [ -0.0174949700000000, 0.0056338100000000, 0.0033564300000000 ] - [ 0.0194489300000000, 0.0053482900000000, 0.0024908200000000 ] - [ 0.0176975700000000, 0.0057256400000000, 0.0033765500000000 ] - [ -0.0175177000000000, -0.0046339900000000, 0.0014985000000000 ] - [ -0.0176328900000000, -0.0057093400000000, 0.0033204700000000 ] - [ -0.0057510200000000, 0.0036034700000000, 0.0087980300000000 ] - [ -0.0076798200000000, 0.0035311600000000, 0.0129554400000000 ] - [ 0.0078520200000000, -0.0012359300000000, 0.0125225200000000 ] - [ 0.0075226400000000, -0.0044436600000000, 0.0130835300000000 ] - [ -0.0076914500000000, -0.0035926500000000, 0.0129089200000000 ] - [ -0.0078685900000000, -0.0035522500000000, 0.0130627400000000 ] - [ 0.0078360200000000, 0.0036090300000000, 0.0131318300000000 ] - [ 0.0077504400000000, 0.0035286500000000, 0.0131288700000000 ] - [ 0.0092535300000000, 0.0198701800000000, 0.0140660300000000 ] - [ 0.0091743500000000, 0.0218417800000000, 0.0178592900000000 ] - [ -0.0090565200000000, -0.0216324200000000, 0.0182830900000000 ] - [ -0.0083175600000000, -0.0214467600000000, 0.0180296100000000 ] - [ 0.0089464600000000, -0.0214729400000000, 0.0181422800000000 ] - [ 0.0090937200000000, -0.0216530300000000, 0.0181316400000000 ] - [ -0.0105021600000000, 0.0213527100000000, 0.0178900500000000 ] - [ -0.0091891800000000, 0.0217607800000000, 0.0182420400000000 ] - [ 0.0026884100000000, 0.0008426300000000, -0.0052027800000000 ] - [ 0.0025739600000000, 0.0005145000000000, -0.0057373600000000 ] - [ -0.0025330600000000, -0.0006477000000000, -0.0058625600000000 ] - [ -0.0024106200000000, -0.0004762600000000, -0.0057933800000000 ] - [ 0.0018547900000000, -0.0007931700000000, -0.0059655400000000 ] - [ 0.0024030600000000, -0.0005703700000000, -0.0058793200000000 ] - [ -0.0027154500000000, 0.0002394400000000, -0.0054231800000000 ] - [ -0.0027317700000000, 0.0008424100000000, -0.0059192300000000 ] - [ 0.0003413700000000, 0.0034306300000000, -0.0102779500000000 ] - [ 0.0003298100000000, 0.0034227100000000, -0.0102064600000000 ] - [ -0.0034429800000000, -0.0026395200000000, 0.0001843800000000 ] - [ -0.0034846100000000, -0.0027967700000000, 0.0002992800000000 ] - [ 0.0035062500000000, 0.0026496400000000, 0.0002035900000000 ] - [ 0.0027185300000000, 0.0033960700000000, -0.0000696400000000 ] - [ -0.0025401900000000, 0.0031409900000000, -0.0008041600000000 ] - [ -0.0035055000000000, 0.0027710600000000, 0.0003651500000000 ] - [ -0.0002001300000000, 0.0045638100000000, 0.0031118000000000 ] - [ 0.0019331600000000, 0.0023038300000000, -0.0000375200000000 ] - [ -0.0016934100000000, -0.0020621400000000, 0.0000552800000000 ] - [ -0.0018785200000000, -0.0022376300000000, 0.0002465200000000 ] - [ 0.0020790600000000, -0.0022823500000000, 0.0000196200000000 ] - [ 0.0019936000000000, -0.0022847100000000, 0.0001137500000000 ] - [ -0.0019833000000000, 0.0022810400000000, 0.0001733000000000 ] - [ -0.0019772900000000, 0.0023187800000000, 0.0001988900000000 ] - [ 0.0013604600000000, 0.0024038400000000, -0.0067148300000000 ] - [ -0.0076767400000000, 0.0047762800000000, -0.0052593700000000 ] - [ 0.0076734900000000, -0.0049170900000000, -0.0051083700000000 ] - [ 0.0076217700000000, -0.0049290100000000, -0.0050895100000000 ] - [ -0.0075797400000000, -0.0049534100000000, -0.0052527000000000 ] - [ -0.0076402800000000, -0.0048924400000000, -0.0051575700000000 ] - [ 0.0077313900000000, 0.0049455600000000, -0.0048875400000000 ] - [ 0.0077093800000000, 0.0047803500000000, -0.0050255200000000 ] - [ 0.0025180900000000, 0.0056273500000000, -0.0068210100000000 ] - [ 0.0021312500000000, 0.0053764100000000, -0.0067681400000000 ] - [ -0.0021570800000000, -0.0053402200000000, -0.0066378100000000 ] - [ -0.0021770000000000, -0.0053891000000000, -0.0066578800000000 ] - [ 0.0011474100000000, -0.0060783000000000, -0.0064070100000000 ] - [ 0.0023604500000000, -0.0055717400000000, -0.0067936900000000 ] - [ -0.0022393900000000, 0.0057209400000000, -0.0063155400000000 ] - [ -0.0015982100000000, 0.0056160800000000, -0.0067749400000000 ] - [ -0.0003358600000000, -0.0034462300000000, -0.0101224700000000 ] - [ -0.0006295000000000, -0.0034410300000000, -0.0099065600000000 ] - [ 0.0035302100000000, -0.0026158200000000, 0.0003438500000000 ] - [ 0.0034864500000000, -0.0028009400000000, 0.0003083900000000 ] - [ -0.0002232500000000, 0.0032359800000000, -0.0099327100000000 ] - [ -0.0003472500000000, 0.0033879400000000, -0.0101321400000000 ] - [ -0.0025803900000000, -0.0070071500000000, -0.0088292300000000 ] - [ 0.0003414900000000, -0.0034677400000000, -0.0104902000000000 ] - [ -0.0040710800000000, 0.0057535100000000, 0.0061145000000000 ] - [ -0.0039895500000000, 0.0057939100000000, 0.0059887100000000 ] - [ 0.0041475800000000, -0.0058150000000000, 0.0058766100000000 ] - [ 0.0040328500000000, -0.0058245300000000, 0.0059280600000000 ] - [ -0.0039788900000000, -0.0058423500000000, 0.0065743700000000 ] - [ -0.0040148600000000, -0.0058070800000000, 0.0060382900000000 ] - [ 0.0041006000000000, 0.0057356800000000, 0.0057210100000000 ] - [ 0.0071233200000000, 0.0170753000000000, 0.0013306300000000 ] - [ -0.0004814200000000, -0.0003578600000000, -0.0294378100000000 ] - [ 0.0065924600000000, -0.0023557000000000, -0.0135381900000000 ] - [ -0.0069195600000000, 0.0024610800000000, -0.0132959300000000 ] - [ -0.0067429000000000, 0.0022945400000000, -0.0133760800000000 ] - [ 0.0065394100000000, 0.0022770800000000, -0.0135896500000000 ] - [ 0.0065721800000000, 0.0023339100000000, -0.0134776600000000 ] - [ -0.0065832700000000, -0.0022550600000000, -0.0133840400000000 ] - [ -0.0065757000000000, -0.0024098400000000, -0.0134015200000000 ] - [ -0.0158425100000000, 0.0155276400000000, -0.0286010500000000 ] - [ -0.0085157300000000, 0.0170587200000000, 0.0067084100000000 ] - [ 0.0087154600000000, -0.0170516000000000, 0.0069405100000000 ] - [ 0.0087127100000000, -0.0170274800000000, 0.0069885600000000 ] - [ -0.0086991700000000, -0.0170722000000000, 0.0067842300000000 ] - [ -0.0085878200000000, -0.0170540300000000, 0.0067857400000000 ] - [ 0.0085013100000000, 0.0169462200000000, 0.0068937400000000 ] - [ 0.0085130900000000, 0.0170341500000000, 0.0068560800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013689900000000, -0.0072508200000000, -0.0061112100000000 ] - [ -0.0026425900000000, -0.0076172100000000, -0.0044992600000000 ] - [ 0.0031347800000000, 0.0077240600000000, -0.0045226700000000 ] - [ 0.0033363000000000, 0.0077035400000000, -0.0043827800000000 ] - [ 0.0006714400000000, 0.0086382100000000, -0.0019893500000000 ] - [ -0.0027602100000000, 0.0077312300000000, -0.0042988100000000 ] - [ 0.0032068100000000, -0.0096169500000000, -0.0039113900000000 ] - [ 0.0017640900000000, -0.0075563400000000, -0.0040024400000000 ] - [ -0.0630839900000000, -0.0334270600000000, -0.0109980900000000 ] - [ -0.0016663600000000, -0.0440390900000000, -0.0125329200000000 ] - [ 0.0013004500000000, 0.0440405800000000, -0.0125076300000000 ] - [ 0.0014613700000000, 0.0436684200000000, -0.0124301200000000 ] - [ -0.0013771200000000, 0.0438629100000000, -0.0124763100000000 ] - [ -0.0013771700000000, 0.0438512800000000, -0.0124632500000000 ] - [ 0.0017341500000000, -0.0439791200000000, -0.0125254800000000 ] - [ 0.0017346800000000, -0.0438183500000000, -0.0123800300000000 ] - [ -0.0059436600000000, -0.0011075100000000, 0.0124037500000000 ] - [ -0.0058407400000000, -0.0011148600000000, 0.0103883900000000 ] - [ 0.0060150600000000, 0.0011622400000000, 0.0105384900000000 ] - [ 0.0060037400000000, 0.0008512100000000, 0.0105093200000000 ] - [ -0.0052299200000000, 0.0009263800000000, 0.0103202200000000 ] - [ -0.0056554500000000, 0.0009673600000000, 0.0102856100000000 ] - [ 0.0060138000000000, -0.0011487700000000, 0.0102185600000000 ] - [ 0.0072160300000000, 0.0021500900000000, 0.0091508700000000 ] - [ 0.0172691200000000, -0.0055713300000000, 0.0026995900000000 ] - [ 0.0175932700000000, -0.0057882900000000, 0.0033587100000000 ] - [ -0.0176486200000000, 0.0060137400000000, 0.0033284200000000 ] - [ -0.0143109000000000, 0.0031533200000000, 0.0016858000000000 ] - [ 0.0182080400000000, 0.0057460100000000, 0.0034887500000000 ] - [ 0.0177236500000000, 0.0057216900000000, 0.0033405400000000 ] - [ -0.0184488800000000, -0.0063689700000000, 0.0024190600000000 ] - [ -0.0175877600000000, -0.0055235300000000, 0.0034347300000000 ] - [ -0.0072134400000000, 0.0034645100000000, 0.0130518500000000 ] - [ -0.0076660300000000, 0.0035799100000000, 0.0130848800000000 ] - [ 0.0080810600000000, -0.0036351600000000, 0.0131270100000000 ] - [ 0.0081248500000000, -0.0034637900000000, 0.0128621900000000 ] - [ -0.0076017700000000, -0.0034123700000000, 0.0108431400000000 ] - [ -0.0080311900000000, -0.0036590200000000, 0.0131192900000000 ] - [ 0.0081231600000000, 0.0046609900000000, 0.0132131700000000 ] - [ 0.0083566200000000, 0.0019366200000000, 0.0133404500000000 ] - [ 0.0122872200000000, 0.0234625500000000, 0.0184235100000000 ] - [ 0.0092188400000000, 0.0215598000000000, 0.0181728400000000 ] - [ -0.0089959600000000, -0.0216283800000000, 0.0181412600000000 ] - [ -0.0085268100000000, -0.0218069300000000, 0.0181766500000000 ] - [ 0.0124566200000000, -0.0194732700000000, 0.0175300200000000 ] - [ 0.0091000300000000, -0.0219248300000000, 0.0179899400000000 ] - [ -0.0098437600000000, 0.0219367800000000, 0.0167397100000000 ] - [ -0.0092282100000000, 0.0216853800000000, 0.0182002100000000 ] - [ 0.0043300000000000, -0.0000522300000000, -0.0056341300000000 ] - [ 0.0026121900000000, 0.0005419000000000, -0.0057431500000000 ] - [ -0.0023140500000000, -0.0012447700000000, -0.0063603900000000 ] - [ -0.0027283100000000, 0.0001885100000000, -0.0061861000000000 ] - [ 0.0019077100000000, -0.0004671100000000, -0.0058863600000000 ] - [ 0.0023755700000000, -0.0005602700000000, -0.0058032700000000 ] - [ -0.0026694500000000, 0.0004882200000000, -0.0058479200000000 ] - [ -0.0026461100000000, -0.0001866700000000, -0.0053789400000000 ] - [ -0.0000093300000000, 0.0037363200000000, -0.0102476500000000 ] - [ 0.0002672200000000, 0.0033619400000000, -0.0102545900000000 ] - [ -0.0038076700000000, -0.0029324700000000, 0.0002428500000000 ] - [ -0.0035485000000000, -0.0028199500000000, 0.0003199500000000 ] - [ 0.0035501900000000, 0.0027950000000000, 0.0003220800000000 ] - [ 0.0035146400000000, 0.0027130300000000, 0.0002752000000000 ] - [ 0.0274369400000000, -0.0204277000000000, 0.0081719000000000 ] - [ -0.0034464400000000, 0.0027612600000000, 0.0002951600000000 ] - [ 0.0016544000000000, 0.0023674600000000, 0.0002250100000000 ] - [ 0.0018813800000000, 0.0022481000000000, 0.0001663900000000 ] - [ -0.0019447800000000, -0.0020610500000000, 0.0003665200000000 ] - [ -0.0021087200000000, -0.0022597600000000, 0.0001128900000000 ] - [ 0.0016288400000000, -0.0033302900000000, 0.0012764900000000 ] - [ 0.0021244000000000, -0.0023353600000000, 0.0000148300000000 ] - [ -0.0017069600000000, 0.0023323400000000, 0.0002059300000000 ] - [ -0.0019373300000000, 0.0014175600000000, -0.0006708700000000 ] - [ 0.0012606100000000, 0.0057215400000000, -0.0133032600000000 ] - [ -0.0076331300000000, 0.0049929800000000, -0.0051392900000000 ] - [ 0.0075888900000000, -0.0048863700000000, -0.0051135600000000 ] - [ 0.0072759300000000, -0.0047982900000000, -0.0048021300000000 ] - [ -0.0081493700000000, -0.0051324000000000, -0.0050976500000000 ] - [ -0.0077271500000000, -0.0048390000000000, -0.0051573900000000 ] - [ 0.0076096900000000, 0.0050645600000000, -0.0050880700000000 ] - [ 0.0077501700000000, 0.0047732200000000, -0.0052276700000000 ] - [ -0.0014000100000000, 0.0066544500000000, -0.0021149500000000 ] - [ 0.0024388900000000, 0.0055303800000000, -0.0067490700000000 ] - [ -0.0019852800000000, -0.0054144100000000, -0.0066124600000000 ] - [ -0.0020197000000000, -0.0052394800000000, -0.0066520000000000 ] - [ 0.0020529700000000, -0.0052838600000000, -0.0066458400000000 ] - [ 0.0020894400000000, -0.0053311500000000, -0.0066568800000000 ] - [ -0.0022693100000000, 0.0053482300000000, -0.0066343200000000 ] - [ -0.0024110800000000, 0.0054216100000000, -0.0070693100000000 ] - [ -0.0004089700000000, -0.0031784100000000, -0.0100532100000000 ] - [ -0.0002337100000000, -0.0026931600000000, -0.0093406400000000 ] - [ 0.0034883900000000, -0.0028059300000000, 0.0003697900000000 ] - [ 0.0034437500000000, -0.0027337700000000, 0.0003287400000000 ] - [ -0.0008953100000000, 0.0036366500000000, -0.0098651300000000 ] - [ -0.0004237000000000, 0.0033593800000000, -0.0101496600000000 ] - [ 0.0006045000000000, -0.0041603200000000, -0.0107178700000000 ] - [ 0.0004406600000000, -0.0036742500000000, -0.0097597400000000 ] - [ -0.0067509100000000, 0.0126559700000000, 0.0015506400000000 ] - [ -0.0038976700000000, 0.0058584500000000, 0.0059916700000000 ] - [ 0.0041140700000000, -0.0061246100000000, 0.0057192700000000 ] - [ 0.0041160400000000, -0.0057836100000000, 0.0058698100000000 ] - [ -0.0044418800000000, -0.0057256000000000, 0.0059380000000000 ] - [ -0.0040847200000000, -0.0058645600000000, 0.0059779600000000 ] - [ 0.0038989700000000, 0.0058151700000000, 0.0059223400000000 ] - [ 0.0037571200000000, 0.0056206800000000, 0.0058826100000000 ] - [ 0.0067998300000000, -0.0021542000000000, -0.0133897600000000 ] - [ 0.0065153500000000, -0.0023623000000000, -0.0134728800000000 ] - [ -0.0067483800000000, 0.0022949900000000, -0.0134153300000000 ] - [ -0.0067321600000000, 0.0023607200000000, -0.0134389700000000 ] - [ 0.0181734000000000, 0.0049304500000000, -0.0112251500000000 ] - [ 0.0067265400000000, 0.0023622800000000, -0.0134627100000000 ] - [ -0.0063638700000000, -0.0022431500000000, -0.0135640900000000 ] - [ -0.0064405600000000, -0.0022778200000000, -0.0134920200000000 ] - [ -0.0090031000000000, 0.0169879200000000, 0.0070009900000000 ] - [ -0.0086689700000000, 0.0170405300000000, 0.0068699900000000 ] - [ 0.0084226200000000, -0.0170901900000000, 0.0067781300000000 ] - [ 0.0083858700000000, -0.0170678300000000, 0.0067423200000000 ] - [ -0.0085972500000000, -0.0169414100000000, 0.0065905600000000 ] - [ -0.0085576300000000, -0.0170275300000000, 0.0067658800000000 ] - [ 0.0080608100000000, 0.0169907100000000, 0.0066871500000000 ] - [ 0.0083278600000000, 0.0178718900000000, 0.0068881100000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0041576700000000, -0.0082420600000000, -0.0027101900000000 ] - [ -0.0029258300000000, -0.0078664700000000, -0.0042994200000000 ] - [ 0.0024347200000000, 0.0077584200000000, -0.0042745300000000 ] - [ 0.0022316100000000, 0.0077821400000000, -0.0044141500000000 ] - [ -0.0062785800000000, 0.0068293400000000, -0.0068546700000000 ] - [ -0.0028097200000000, 0.0077516200000000, -0.0044990900000000 ] - [ 0.0023660000000000, -0.0058605000000000, -0.0048847800000000 ] - [ 0.0038081200000000, -0.0079242800000000, -0.0047943000000000 ] - [ 0.0594094700000000, -0.0531963300000000, -0.0138944600000000 ] - [ -0.0013300700000000, -0.0436454700000000, -0.0124145500000000 ] - [ 0.0016981600000000, 0.0436458700000000, -0.0124392900000000 ] - [ 0.0015386500000000, 0.0440189900000000, -0.0125160800000000 ] - [ -0.0016194800000000, 0.0438258800000000, -0.0124734000000000 ] - [ -0.0016201300000000, 0.0438370200000000, -0.0124855900000000 ] - [ 0.0012632200000000, -0.0437097200000000, -0.0124217500000000 ] - [ 0.0012637000000000, -0.0438701900000000, -0.0125660700000000 ] - [ -0.0056054300000000, -0.0008581800000000, 0.0082429900000000 ] - [ -0.0057076000000000, -0.0008495900000000, 0.0102466800000000 ] - [ 0.0055341800000000, 0.0008017800000000, 0.0100959300000000 ] - [ 0.0055461600000000, 0.0011115600000000, 0.0101245700000000 ] - [ -0.0063198700000000, 0.0010383100000000, 0.0103127600000000 ] - [ -0.0058932900000000, 0.0009970200000000, 0.0103492200000000 ] - [ 0.0055378000000000, -0.0008216000000000, 0.0104157400000000 ] - [ 0.0043349600000000, -0.0040838400000000, 0.0114735900000000 ] - [ 0.0179909500000000, -0.0058263300000000, 0.0039566700000000 ] - [ 0.0176657700000000, -0.0056104000000000, 0.0032970800000000 ] - [ -0.0176096400000000, 0.0053857900000000, 0.0033264000000000 ] - [ -0.0210136800000000, 0.0082916900000000, 0.0050107600000000 ] - [ 0.0170507000000000, 0.0056510400000000, 0.0031651100000000 ] - [ 0.0175364400000000, 0.0056765400000000, 0.0033145000000000 ] - [ -0.0167563200000000, -0.0050820900000000, 0.0042548400000000 ] - [ -0.0176723600000000, -0.0058784200000000, 0.0032197500000000 ] - [ -0.0084606100000000, 0.0036680400000000, 0.0130972800000000 ] - [ -0.0080087100000000, 0.0035532000000000, 0.0130646800000000 ] - [ 0.0075951600000000, -0.0034994600000000, 0.0130210600000000 ] - [ 0.0075496000000000, -0.0036704400000000, 0.0132855600000000 ] - [ -0.0080728200000000, -0.0037215500000000, 0.0153086500000000 ] - [ -0.0076432700000000, -0.0034746100000000, 0.0130301100000000 ] - [ 0.0075526600000000, 0.0024729100000000, 0.0129367500000000 ] - [ 0.0073247500000000, 0.0052110900000000, 0.0128104900000000 ] - [ 0.0059765200000000, 0.0198589900000000, 0.0178715200000000 ] - [ 0.0090075500000000, 0.0217455100000000, 0.0181188500000000 ] - [ -0.0092298400000000, -0.0216811500000000, 0.0181500200000000 ] - [ -0.0096986300000000, -0.0215016200000000, 0.0181143700000000 ] - [ 0.0057324400000000, -0.0238649100000000, 0.0187804500000000 ] - [ 0.0091279700000000, -0.0213851900000000, 0.0183009200000000 ] - [ -0.0083767200000000, 0.0213766600000000, 0.0195517600000000 ] - [ -0.0089980600000000, 0.0216231300000000, 0.0180907400000000 ] - [ 0.0007137200000000, 0.0011012800000000, -0.0059315600000000 ] - [ 0.0024287800000000, 0.0005122500000000, -0.0058229000000000 ] - [ -0.0027390500000000, 0.0001967700000000, -0.0052013300000000 ] - [ -0.0023252400000000, -0.0012341600000000, -0.0053718100000000 ] - [ 0.0031347600000000, -0.0005790300000000, -0.0056789700000000 ] - [ 0.0026671400000000, -0.0004856800000000, -0.0057627300000000 ] - [ -0.0023738100000000, 0.0005672700000000, -0.0057089700000000 ] - [ -0.0023922400000000, 0.0012378600000000, -0.0061772700000000 ] - [ 0.0006444100000000, 0.0030963600000000, -0.0100961000000000 ] - [ 0.0003669800000000, 0.0034706000000000, -0.0100898700000000 ] - [ -0.0032053700000000, -0.0026678600000000, 0.0003876400000000 ] - [ -0.0034653600000000, -0.0027836000000000, 0.0003081500000000 ] - [ 0.0034646200000000, 0.0028074000000000, 0.0003057200000000 ] - [ 0.0035000100000000, 0.0028892800000000, 0.0003517800000000 ] - [ -0.0334341900000000, 0.0249944500000000, -0.0072843800000000 ] - [ -0.0035669900000000, 0.0028420700000000, 0.0003318300000000 ] - [ 0.0022783000000000, 0.0021950600000000, 0.0001000200000000 ] - [ 0.0020529600000000, 0.0023114600000000, 0.0001588100000000 ] - [ -0.0019915500000000, -0.0024991800000000, -0.0000420500000000 ] - [ -0.0018248900000000, -0.0023006000000000, 0.0002126500000000 ] - [ 0.0023140000000000, -0.0012211400000000, -0.0009619200000000 ] - [ 0.0018094200000000, -0.0022236500000000, 0.0003098600000000 ] - [ -0.0022281100000000, 0.0022287500000000, 0.0001199400000000 ] - [ -0.0019841200000000, 0.0031470500000000, 0.0009974700000000 ] - [ -0.0163804300000000, 0.0041323000000000, 0.0026710300000000 ] - [ -0.0076724000000000, 0.0048020300000000, -0.0051470200000000 ] - [ 0.0077188000000000, -0.0049088200000000, -0.0051706600000000 ] - [ 0.0080342700000000, -0.0049966900000000, -0.0054888400000000 ] - [ -0.0071563100000000, -0.0046619800000000, -0.0051883100000000 ] - [ -0.0075802200000000, -0.0049557300000000, -0.0051274400000000 ] - [ 0.0076983800000000, 0.0047304200000000, -0.0051969400000000 ] - [ 0.0075559400000000, 0.0050213400000000, -0.0050581400000000 ] - [ 0.0058304700000000, 0.0041569000000000, -0.0111375400000000 ] - [ 0.0019294100000000, 0.0051955400000000, -0.0066203300000000 ] - [ -0.0023836100000000, -0.0053145200000000, -0.0067557000000000 ] - [ -0.0023487400000000, -0.0054905200000000, -0.0067176000000000 ] - [ 0.0023147700000000, -0.0054451300000000, -0.0067240200000000 ] - [ 0.0022788000000000, -0.0053981400000000, -0.0067123700000000 ] - [ -0.0020985500000000, 0.0053781700000000, -0.0067351600000000 ] - [ -0.0019567700000000, 0.0053053200000000, -0.0063034700000000 ] - [ -0.0002226400000000, -0.0036575000000000, -0.0102917700000000 ] - [ -0.0003949400000000, -0.0041192900000000, -0.0109792700000000 ] - [ 0.0035267600000000, -0.0027970000000000, 0.0002583200000000 ] - [ 0.0035703500000000, -0.0028690000000000, 0.0002988100000000 ] - [ 0.0002654900000000, 0.0031958800000000, -0.0104807700000000 ] - [ -0.0002094000000000, 0.0034753200000000, -0.0101953200000000 ] - [ 0.0000251900000000, -0.0026772600000000, -0.0096277800000000 ] - [ 0.0001929800000000, -0.0031605700000000, -0.0105816400000000 ] - [ -0.0011973300000000, -0.0010323800000000, 0.0103626500000000 ] - [ -0.0041290400000000, 0.0057833500000000, 0.0059279600000000 ] - [ 0.0039129300000000, -0.0055155900000000, 0.0062025000000000 ] - [ 0.0039102700000000, -0.0058568800000000, 0.0060490200000000 ] - [ -0.0035875000000000, -0.0059132900000000, 0.0059816400000000 ] - [ -0.0039424600000000, -0.0057765000000000, 0.0059424500000000 ] - [ 0.0041272600000000, 0.0058275000000000, 0.0059972900000000 ] - [ 0.0042706800000000, 0.0060195400000000, 0.0060368900000000 ] - [ 0.0064023300000000, -0.0025114200000000, -0.0135233600000000 ] - [ 0.0066741400000000, -0.0023033000000000, -0.0134434600000000 ] - [ -0.0064409800000000, 0.0023710700000000, -0.0135014900000000 ] - [ -0.0064573000000000, 0.0023051900000000, -0.0134773600000000 ] - [ -0.0057023300000000, -0.0004568500000000, -0.0158124100000000 ] - [ 0.0064634300000000, 0.0023033100000000, -0.0134529700000000 ] - [ -0.0068255400000000, -0.0024231300000000, -0.0133533100000000 ] - [ -0.0067478700000000, -0.0023867400000000, -0.0134252300000000 ] - [ -0.0082029500000000, 0.0171340300000000, 0.0066228800000000 ] - [ -0.0085366600000000, 0.0170834700000000, 0.0067519800000000 ] - [ 0.0087810900000000, -0.0170330600000000, 0.0068433400000000 ] - [ 0.0088193300000000, -0.0170546600000000, 0.0068790400000000 ] - [ -0.0086106000000000, -0.0171859400000000, 0.0070331000000000 ] - [ -0.0086475700000000, -0.0170973600000000, 0.0068555300000000 ] - [ 0.0091413600000000, 0.0171419200000000, 0.0069301700000000 ] - [ 0.0088745900000000, 0.0162454800000000, 0.0067335900000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0046002300000000, -0.0078784700000000, -0.0039392700000000 ] - [ -0.0027698500000000, -0.0073646900000000, -0.0044474100000000 ] - [ 0.0029000400000000, 0.0078599600000000, -0.0045075000000000 ] - [ 0.0028185700000000, 0.0078191400000000, -0.0043172300000000 ] - [ -0.0019754000000000, 0.0072724900000000, -0.0040303400000000 ] - [ -0.0030127900000000, 0.0081454100000000, -0.0043455200000000 ] - [ 0.0035213700000000, -0.0056856100000000, -0.0066941900000000 ] - [ 0.0022705400000000, -0.0045006800000000, -0.0013094600000000 ] - [ 0.0082164800000000, -0.1066116200000000, -0.0134047700000000 ] - [ -0.0016963900000000, -0.0437718800000000, -0.0125572700000000 ] - [ 0.0016962100000000, 0.0439779900000000, -0.0126454400000000 ] - [ 0.0013237400000000, 0.0438861100000000, -0.0124447800000000 ] - [ -0.0015168900000000, 0.0437877800000000, -0.0125004400000000 ] - [ -0.0015063200000000, 0.0439649400000000, -0.0124693600000000 ] - [ 0.0014729500000000, -0.0438084600000000, -0.0124190700000000 ] - [ 0.0016345600000000, -0.0438082700000000, -0.0125088000000000 ] - [ -0.0059281000000000, -0.0015030500000000, 0.0099671500000000 ] - [ -0.0056657900000000, -0.0005395400000000, 0.0103801800000000 ] - [ 0.0059200500000000, 0.0010203900000000, 0.0103376800000000 ] - [ 0.0055368800000000, 0.0010352600000000, 0.0102084100000000 ] - [ -0.0057314000000000, 0.0008950500000000, 0.0103446100000000 ] - [ -0.0057713700000000, 0.0010924700000000, 0.0103263200000000 ] - [ 0.0050993600000000, -0.0003301900000000, 0.0102307100000000 ] - [ 0.0087666100000000, 0.0023315400000000, 0.0088727800000000 ] - [ 0.0175693900000000, -0.0059715000000000, 0.0024761400000000 ] - [ 0.0175730600000000, -0.0052606600000000, 0.0032164400000000 ] - [ -0.0175103400000000, 0.0058883000000000, 0.0032788400000000 ] - [ -0.0190591500000000, 0.0064396700000000, 0.0038705600000000 ] - [ 0.0176201400000000, 0.0056526600000000, 0.0034632200000000 ] - [ 0.0176497000000000, 0.0057894500000000, 0.0033010300000000 ] - [ -0.0179791900000000, -0.0062824700000000, 0.0032239300000000 ] - [ -0.0175169500000000, -0.0054850100000000, 0.0034849300000000 ] - [ -0.0078948500000000, 0.0034940900000000, 0.0131323100000000 ] - [ -0.0078029600000000, 0.0036649100000000, 0.0130656700000000 ] - [ 0.0077423700000000, -0.0035830200000000, 0.0130495500000000 ] - [ 0.0082229400000000, -0.0036359400000000, 0.0129490500000000 ] - [ -0.0075558400000000, -0.0039367500000000, 0.0122377100000000 ] - [ -0.0079451800000000, -0.0029798200000000, 0.0131468400000000 ] - [ 0.0089813600000000, 0.0057128700000000, 0.0133783200000000 ] - [ 0.0059623800000000, 0.0058495700000000, 0.0120276000000000 ] - [ 0.0100854200000000, 0.0214860500000000, 0.0179364400000000 ] - [ 0.0090676800000000, 0.0215975700000000, 0.0181399000000000 ] - [ -0.0090902300000000, -0.0215737000000000, 0.0181877800000000 ] - [ -0.0091551700000000, -0.0218235700000000, 0.0181936100000000 ] - [ 0.0112719900000000, -0.0203867800000000, 0.0173556100000000 ] - [ 0.0090399900000000, -0.0214080800000000, 0.0183186500000000 ] - [ -0.0085634600000000, 0.0221644600000000, 0.0175776900000000 ] - [ -0.0090845300000000, 0.0220037500000000, 0.0181833700000000 ] - [ 0.0027068300000000, 0.0006759600000000, -0.0058144000000000 ] - [ 0.0024882400000000, 0.0000335000000000, -0.0058487400000000 ] - [ -0.0028400600000000, -0.0005372400000000, -0.0055816700000000 ] - [ -0.0019658100000000, -0.0007913600000000, -0.0060066000000000 ] - [ 0.0024586900000000, -0.0004903900000000, -0.0058018300000000 ] - [ 0.0025062700000000, -0.0006557400000000, -0.0057872200000000 ] - [ -0.0019482400000000, 0.0008235800000000, -0.0050666400000000 ] - [ -0.0034139200000000, 0.0005652000000000, -0.0064575200000000 ] - [ 0.0004153700000000, 0.0035733600000000, -0.0100962000000000 ] - [ 0.0003088000000000, 0.0032932100000000, -0.0101643800000000 ] - [ -0.0034356100000000, -0.0026100400000000, 0.0003594000000000 ] - [ -0.0035201900000000, -0.0028894400000000, 0.0002837700000000 ] - [ 0.0034773500000000, 0.0027670800000000, 0.0002685400000000 ] - [ 0.0033979200000000, 0.0028098100000000, 0.0002772400000000 ] - [ -0.0290204300000000, 0.0219120700000000, -0.0055919400000000 ] - [ -0.0035517400000000, 0.0025871600000000, 0.0003723200000000 ] - [ 0.0020597700000000, 0.0021942700000000, 0.0001648800000000 ] - [ 0.0019746100000000, 0.0022291800000000, 0.0001550000000000 ] - [ -0.0020689600000000, -0.0023384400000000, 0.0001605400000000 ] - [ -0.0020232600000000, -0.0023432400000000, 0.0001598000000000 ] - [ 0.0023861900000000, -0.0031936300000000, 0.0006128000000000 ] - [ 0.0021191600000000, -0.0025684300000000, -0.0000813500000000 ] - [ -0.0021242800000000, 0.0020417700000000, 0.0000235900000000 ] - [ -0.0022895200000000, 0.0016067100000000, -0.0001448300000000 ] - [ -0.0076513500000000, 0.0028373800000000, -0.0032610400000000 ] - [ -0.0076001800000000, 0.0048190900000000, -0.0052021400000000 ] - [ 0.0075985900000000, -0.0049606500000000, -0.0051647800000000 ] - [ 0.0078082500000000, -0.0048317500000000, -0.0053312900000000 ] - [ -0.0076683100000000, -0.0049080000000000, -0.0051213200000000 ] - [ -0.0076595900000000, -0.0049871000000000, -0.0051309300000000 ] - [ 0.0079210300000000, 0.0050835200000000, -0.0050627300000000 ] - [ 0.0072691600000000, 0.0044796900000000, -0.0053544700000000 ] - [ 0.0034366100000000, 0.0212877000000000, 0.0152920100000000 ] - [ 0.0020906900000000, 0.0050767500000000, -0.0066653600000000 ] - [ -0.0019734700000000, -0.0052902700000000, -0.0065172800000000 ] - [ -0.0021411900000000, -0.0054902100000000, -0.0067345100000000 ] - [ 0.0022069000000000, -0.0052963100000000, -0.0066465800000000 ] - [ 0.0021881600000000, -0.0054130800000000, -0.0066755500000000 ] - [ -0.0022006400000000, 0.0053315300000000, -0.0066881900000000 ] - [ -0.0024580500000000, 0.0053621200000000, -0.0067990500000000 ] - [ -0.0002915200000000, -0.0036879600000000, -0.0102313100000000 ] - [ 0.0000850700000000, -0.0049368800000000, -0.0108013400000000 ] - [ 0.0034817500000000, -0.0027600300000000, 0.0003519800000000 ] - [ 0.0035425500000000, -0.0028481300000000, 0.0002914800000000 ] - [ -0.0006277000000000, 0.0035526100000000, -0.0100271600000000 ] - [ -0.0002818000000000, 0.0033641100000000, -0.0101970100000000 ] - [ -0.0000961300000000, -0.0028526300000000, -0.0096554700000000 ] - [ 0.0004469200000000, -0.0038727300000000, -0.0098042000000000 ] - [ 0.0006002400000000, 0.0222457700000000, -0.0082951700000000 ] - [ -0.0037951300000000, 0.0053785500000000, 0.0060794500000000 ] - [ 0.0040483700000000, -0.0058236800000000, 0.0058788400000000 ] - [ 0.0041576200000000, -0.0059837600000000, 0.0061485400000000 ] - [ -0.0042027400000000, -0.0057047700000000, 0.0058664900000000 ] - [ -0.0040244300000000, -0.0058830700000000, 0.0059564900000000 ] - [ 0.0040103000000000, 0.0057166300000000, 0.0059574700000000 ] - [ 0.0040288500000000, 0.0060633500000000, 0.0060509100000000 ] - [ 0.0065528600000000, -0.0022264000000000, -0.0132160000000000 ] - [ 0.0065400600000000, -0.0024329400000000, -0.0134889600000000 ] - [ -0.0066008000000000, 0.0023388400000000, -0.0134030300000000 ] - [ -0.0066254600000000, 0.0023764900000000, -0.0135046400000000 ] - [ 0.0135727400000000, 0.0021534000000000, -0.0126125100000000 ] - [ 0.0065899800000000, 0.0021448300000000, -0.0134586700000000 ] - [ -0.0066403800000000, -0.0022897300000000, -0.0130640100000000 ] - [ -0.0064682500000000, -0.0023437400000000, -0.0139333800000000 ] - [ -0.0084578600000000, 0.0170157200000000, 0.0067232400000000 ] - [ -0.0086776700000000, 0.0170478300000000, 0.0068266600000000 ] - [ 0.0085590800000000, -0.0171134100000000, 0.0068354700000000 ] - [ 0.0086050900000000, -0.0170933000000000, 0.0067809500000000 ] - [ -0.0085586600000000, -0.0170301600000000, 0.0067717800000000 ] - [ -0.0085716400000000, -0.0170800200000000, 0.0068347600000000 ] - [ 0.0089845700000000, 0.0183751600000000, 0.0073169700000000 ] - [ 0.0082189700000000, 0.0176926400000000, 0.0063678700000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009666300000000, -0.0076125200000000, -0.0048548800000000 ] - [ -0.0027981000000000, -0.0081179500000000, -0.0043505300000000 ] - [ 0.0026716200000000, 0.0076222700000000, -0.0042884700000000 ] - [ 0.0027511100000000, 0.0076646000000000, -0.0044797700000000 ] - [ -0.0035906400000000, 0.0082150200000000, -0.0047699400000000 ] - [ -0.0025586500000000, 0.0073396700000000, -0.0044530300000000 ] - [ 0.0020587400000000, -0.0098427400000000, -0.0020634700000000 ] - [ 0.0032909200000000, -0.0109482900000000, -0.0074429700000000 ] - [ -0.0115431400000000, 0.0202321800000000, -0.0115608500000000 ] - [ -0.0013030300000000, -0.0439193500000000, -0.0123910900000000 ] - [ 0.0013015400000000, 0.0437093900000000, -0.0123032500000000 ] - [ 0.0016740900000000, 0.0438008600000000, -0.0125039200000000 ] - [ -0.0014798800000000, 0.0439000700000000, -0.0124490000000000 ] - [ -0.0014920100000000, 0.0437239800000000, -0.0124790400000000 ] - [ 0.0015247300000000, -0.0438793700000000, -0.0125272500000000 ] - [ 0.0013651000000000, -0.0438790200000000, -0.0124390000000000 ] - [ -0.0056199900000000, -0.0004646200000000, 0.0106655900000000 ] - [ -0.0058804800000000, -0.0014245900000000, 0.0102544300000000 ] - [ 0.0056269500000000, 0.0009444200000000, 0.0102981600000000 ] - [ 0.0060109200000000, 0.0009274700000000, 0.0104262700000000 ] - [ -0.0058165800000000, 0.0010690700000000, 0.0102893400000000 ] - [ -0.0057764800000000, 0.0008718800000000, 0.0103086400000000 ] - [ 0.0064577100000000, -0.0016495500000000, 0.0104012100000000 ] - [ 0.0028223100000000, -0.0042669200000000, 0.0117290700000000 ] - [ 0.0176905000000000, -0.0054310700000000, 0.0041783400000000 ] - [ 0.0176857000000000, -0.0061385900000000, 0.0034407500000000 ] - [ -0.0177480700000000, 0.0055117100000000, 0.0033778300000000 ] - [ -0.0162095700000000, 0.0049551600000000, 0.0027829400000000 ] - [ 0.0176399200000000, 0.0057453600000000, 0.0031936600000000 ] - [ 0.0176092400000000, 0.0056086200000000, 0.0033546500000000 ] - [ -0.0172272200000000, -0.0051216800000000, 0.0034623700000000 ] - [ -0.0177425100000000, -0.0059138700000000, 0.0031709900000000 ] - [ -0.0077797900000000, 0.0036391000000000, 0.0130179200000000 ] - [ -0.0078724200000000, 0.0034689500000000, 0.0130835500000000 ] - [ 0.0079326700000000, -0.0035494400000000, 0.0131013400000000 ] - [ 0.0074541100000000, -0.0034993100000000, 0.0132012800000000 ] - [ -0.0081207000000000, -0.0032031200000000, 0.0139120200000000 ] - [ -0.0077300400000000, -0.0041531100000000, 0.0130032500000000 ] - [ 0.0066766800000000, 0.0013865300000000, 0.0127696800000000 ] - [ 0.0096717000000000, 0.0013276700000000, 0.0140889900000000 ] - [ 0.0081483900000000, 0.0218199000000000, 0.0183548600000000 ] - [ 0.0091583400000000, 0.0217146300000000, 0.0181509500000000 ] - [ -0.0091355300000000, -0.0217347100000000, 0.0181042300000000 ] - [ -0.0090707500000000, -0.0214853900000000, 0.0180989800000000 ] - [ 0.0069459200000000, -0.0229234200000000, 0.0189402400000000 ] - [ 0.0091870900000000, -0.0219003600000000, 0.0179739100000000 ] - [ -0.0096702800000000, 0.0211463700000000, 0.0186972400000000 ] - [ -0.0091414100000000, 0.0213048600000000, 0.0181080700000000 ] - [ 0.0023377600000000, 0.0003825400000000, -0.0057505200000000 ] - [ 0.0025528400000000, 0.0010204700000000, -0.0057170300000000 ] - [ -0.0022059100000000, -0.0005121700000000, -0.0059892100000000 ] - [ -0.0030783300000000, -0.0002518800000000, -0.0055602000000000 ] - [ 0.0025830300000000, -0.0005551000000000, -0.0057636400000000 ] - [ 0.0025375200000000, -0.0003911800000000, -0.0057785900000000 ] - [ -0.0031029600000000, 0.0002287200000000, -0.0065009800000000 ] - [ -0.0016338100000000, 0.0004893800000000, -0.0051100300000000 ] - [ 0.0002189800000000, 0.0032605300000000, -0.0102485500000000 ] - [ 0.0003252300000000, 0.0035390200000000, -0.0101799100000000 ] - [ -0.0035797900000000, -0.0029899400000000, 0.0002700300000000 ] - [ -0.0034933200000000, -0.0027141500000000, 0.0003436300000000 ] - [ 0.0035378800000000, 0.0028338000000000, 0.0003586500000000 ] - [ 0.0036160500000000, 0.0027930500000000, 0.0003495100000000 ] - [ 0.0227171400000000, -0.0166199600000000, 0.0063235100000000 ] - [ -0.0034633900000000, 0.0030130500000000, 0.0002558600000000 ] - [ 0.0018744700000000, 0.0023670100000000, 0.0001602700000000 ] - [ 0.0019594900000000, 0.0023309400000000, 0.0001696700000000 ] - [ -0.0018692200000000, -0.0022221200000000, 0.0001607500000000 ] - [ -0.0019099300000000, -0.0022174400000000, 0.0001663400000000 ] - [ 0.0015605700000000, -0.0013800100000000, -0.0002677200000000 ] - [ 0.0018131300000000, -0.0019883000000000, 0.0004081500000000 ] - [ -0.0018091500000000, 0.0025194900000000, 0.0003010900000000 ] - [ -0.0016400400000000, 0.0029449700000000, 0.0004583000000000 ] - [ -0.0077090400000000, 0.0069543600000000, -0.0069684100000000 ] - [ -0.0077055800000000, 0.0049776900000000, -0.0050837300000000 ] - [ 0.0077083600000000, -0.0048344800000000, -0.0051198900000000 ] - [ 0.0075000900000000, -0.0049636100000000, -0.0049542400000000 ] - [ -0.0076390500000000, -0.0048872100000000, -0.0051639800000000 ] - [ -0.0076476700000000, -0.0048086500000000, -0.0051540100000000 ] - [ 0.0073879200000000, 0.0047095400000000, -0.0052221000000000 ] - [ 0.0080346500000000, 0.0053141300000000, -0.0049332000000000 ] - [ 0.0008332000000000, -0.0110953600000000, -0.0293985900000000 ] - [ 0.0022760600000000, 0.0056464300000000, -0.0067028500000000 ] - [ -0.0023938600000000, -0.0054397300000000, -0.0068503100000000 ] - [ -0.0022260600000000, -0.0052394400000000, -0.0066345900000000 ] - [ 0.0021613700000000, -0.0054319000000000, -0.0067232800000000 ] - [ 0.0021804200000000, -0.0053168800000000, -0.0066946200000000 ] - [ -0.0021673200000000, 0.0053949600000000, -0.0066810800000000 ] - [ -0.0019115700000000, 0.0053642300000000, -0.0065711600000000 ] - [ -0.0003428800000000, -0.0031485500000000, -0.0101126300000000 ] - [ -0.0007064500000000, -0.0019201800000000, -0.0095420900000000 ] - [ 0.0035318600000000, -0.0028430600000000, 0.0002755700000000 ] - [ 0.0034718100000000, -0.0027550200000000, 0.0003362000000000 ] - [ -0.0000061100000000, 0.0032818800000000, -0.0103186200000000 ] - [ -0.0003514500000000, 0.0034700800000000, -0.0101483200000000 ] - [ 0.0007318500000000, -0.0039799600000000, -0.0106870000000000 ] - [ 0.0001888500000000, -0.0029652900000000, -0.0105369500000000 ] - [ -0.0089142600000000, -0.0110942900000000, 0.0207729300000000 ] - [ -0.0042276000000000, 0.0062591500000000, 0.0058433300000000 ] - [ 0.0039771800000000, -0.0058179300000000, 0.0060424100000000 ] - [ 0.0038695200000000, -0.0056579700000000, 0.0057755400000000 ] - [ -0.0038245300000000, -0.0059353700000000, 0.0060541300000000 ] - [ -0.0040023200000000, -0.0057580800000000, 0.0059641100000000 ] - [ 0.0040147900000000, 0.0059248600000000, 0.0059622500000000 ] - [ 0.0039976100000000, 0.0055798700000000, 0.0058700400000000 ] - [ 0.0066359300000000, -0.0024400000000000, -0.0137007600000000 ] - [ 0.0066486500000000, -0.0022341900000000, -0.0134281700000000 ] - [ -0.0065880800000000, 0.0023275300000000, -0.0135146400000000 ] - [ -0.0065639900000000, 0.0022904000000000, -0.0134119700000000 ] - [ -0.0003770900000000, 0.0025689900000000, -0.0142937900000000 ] - [ 0.0065987900000000, 0.0025206300000000, -0.0134584100000000 ] - [ -0.0065475500000000, -0.0023788100000000, -0.0138543400000000 ] - [ -0.0067189700000000, -0.0023209300000000, -0.0129873100000000 ] - [ -0.0087465800000000, 0.0171068900000000, 0.0068997100000000 ] - [ -0.0085281900000000, 0.0170755100000000, 0.0067954200000000 ] - [ 0.0086453300000000, -0.0170083700000000, 0.0067857800000000 ] - [ 0.0085994900000000, -0.0170300900000000, 0.0068391200000000 ] - [ -0.0086487300000000, -0.0170936300000000, 0.0068521500000000 ] - [ -0.0086343200000000, -0.0170450100000000, 0.0067878400000000 ] - [ 0.0082235500000000, 0.0157382900000000, 0.0062998600000000 ] - [ 0.0089816700000000, 0.0164670800000000, 0.0072509400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0024449000000000, -0.0090926000000000, -0.0037747700000000 ] - [ -0.0028324100000000, -0.0078452100000000, -0.0043140800000000 ] - [ 0.0027564900000000, 0.0077447900000000, -0.0043553700000000 ] - [ 0.0028248900000000, 0.0078591300000000, -0.0043733500000000 ] - [ -0.0004100800000000, 0.0082181100000000, -0.0020101600000000 ] - [ -0.0027259900000000, 0.0077702300000000, -0.0042971900000000 ] - [ 0.0014975500000000, -0.0078425500000000, -0.0036877100000000 ] - [ 0.0023070200000000, -0.0046208600000000, -0.0028438800000000 ] - [ -0.0000834900000000, -0.0442857700000000, -0.0596408400000000 ] - [ -0.0015573900000000, -0.0439257400000000, -0.0124884700000000 ] - [ 0.0015332200000000, 0.0440153500000000, -0.0122977100000000 ] - [ 0.0014556100000000, 0.0438146600000000, -0.0124099000000000 ] - [ -0.0015010800000000, 0.0438696400000000, -0.0125476400000000 ] - [ -0.0014876000000000, 0.0438398100000000, -0.0124836700000000 ] - [ 0.0014058400000000, -0.0438799200000000, -0.0124185600000000 ] - [ 0.0015514800000000, -0.0437903800000000, -0.0124180100000000 ] - [ -0.0050537100000000, -0.0011947300000000, 0.0131387600000000 ] - [ -0.0056826800000000, -0.0008020800000000, 0.0104998000000000 ] - [ 0.0057802400000000, 0.0009969400000000, 0.0102100500000000 ] - [ 0.0057735000000000, 0.0010552700000000, 0.0101813300000000 ] - [ -0.0058821800000000, 0.0009704400000000, 0.0107081300000000 ] - [ -0.0057878500000000, 0.0009889600000000, 0.0103248200000000 ] - [ 0.0056365600000000, -0.0009715000000000, 0.0104278800000000 ] - [ 0.0043350800000000, -0.0035008800000000, 0.0105587100000000 ] - [ 0.0180990800000000, -0.0065461500000000, 0.0069949800000000 ] - [ 0.0176626100000000, -0.0055390600000000, 0.0035260500000000 ] - [ -0.0175976700000000, 0.0056308000000000, 0.0032167100000000 ] - [ -0.0185194200000000, 0.0063295900000000, 0.0033078000000000 ] - [ 0.0178570400000000, 0.0057367900000000, 0.0035679700000000 ] - [ 0.0176461700000000, 0.0057269000000000, 0.0033196300000000 ] - [ -0.0172199300000000, -0.0065686700000000, 0.0024587100000000 ] - [ -0.0176749300000000, -0.0056288900000000, 0.0031399400000000 ] - [ -0.0078741000000000, 0.0035117000000000, 0.0133156800000000 ] - [ -0.0078461500000000, 0.0035836700000000, 0.0130756600000000 ] - [ 0.0078093200000000, -0.0036521200000000, 0.0129216900000000 ] - [ 0.0077684200000000, -0.0034952800000000, 0.0128417700000000 ] - [ -0.0090354700000000, -0.0038108600000000, 0.0171282500000000 ] - [ -0.0079987600000000, -0.0034748100000000, 0.0133120400000000 ] - [ 0.0079183500000000, 0.0045717200000000, 0.0133946100000000 ] - [ 0.0083490800000000, 0.0028005400000000, 0.0130513200000000 ] - [ 0.0108048100000000, 0.0225273300000000, 0.0178084800000000 ] - [ 0.0091629500000000, 0.0215683000000000, 0.0181526400000000 ] - [ -0.0091134000000000, -0.0216439900000000, 0.0181233400000000 ] - [ -0.0090646700000000, -0.0217297100000000, 0.0183336600000000 ] - [ 0.0080336700000000, -0.0227422700000000, 0.0185005200000000 ] - [ 0.0091158700000000, -0.0216086300000000, 0.0180498600000000 ] - [ -0.0088533400000000, 0.0234131700000000, 0.0203174600000000 ] - [ -0.0091142700000000, 0.0216759500000000, 0.0183598200000000 ] - [ 0.0023904100000000, -0.0003188700000000, -0.0072909700000000 ] - [ 0.0024629700000000, 0.0004509200000000, -0.0060677000000000 ] - [ -0.0027815200000000, -0.0002780800000000, -0.0052959700000000 ] - [ -0.0027813200000000, -0.0009203000000000, -0.0052482000000000 ] - [ 0.0024664100000000, -0.0004912600000000, -0.0061095600000000 ] - [ 0.0025371900000000, -0.0005288600000000, -0.0058133300000000 ] - [ -0.0022393200000000, 0.0007473400000000, -0.0054361000000000 ] - [ -0.0020504700000000, -0.0002719000000000, -0.0047953700000000 ] - [ 0.0002248600000000, 0.0036158400000000, -0.0102201300000000 ] - [ 0.0003148400000000, 0.0034059500000000, -0.0101820500000000 ] - [ -0.0035167700000000, -0.0027196600000000, 0.0003897800000000 ] - [ -0.0035025800000000, -0.0028031800000000, 0.0003198400000000 ] - [ 0.0035354600000000, 0.0027161100000000, 0.0002773000000000 ] - [ 0.0036531800000000, 0.0027728500000000, 0.0003043800000000 ] - [ 0.0025139100000000, -0.0014341600000000, -0.0004596900000000 ] - [ -0.0035155800000000, 0.0028193700000000, 0.0004005400000000 ] - [ 0.0019648500000000, 0.0024806900000000, 0.0001522000000000 ] - [ 0.0019564900000000, 0.0022495700000000, 0.0001601200000000 ] - [ -0.0019248800000000, -0.0022542300000000, 0.0001123900000000 ] - [ -0.0019517700000000, -0.0022801600000000, 0.0001632300000000 ] - [ 0.0028086600000000, -0.0038021600000000, 0.0012196800000000 ] - [ 0.0019856500000000, -0.0023630600000000, 0.0000425600000000 ] - [ -0.0018790400000000, 0.0021835500000000, 0.0002268400000000 ] - [ -0.0031737200000000, 0.0035273600000000, 0.0011877000000000 ] - [ -0.0191827100000000, 0.0054883300000000, 0.0030074400000000 ] - [ -0.0076950100000000, 0.0048924800000000, -0.0051102900000000 ] - [ 0.0076838200000000, -0.0049194400000000, -0.0051237600000000 ] - [ 0.0077093800000000, -0.0048863000000000, -0.0052211200000000 ] - [ -0.0078715600000000, -0.0050716100000000, -0.0049240500000000 ] - [ -0.0076612900000000, -0.0048980100000000, -0.0051437000000000 ] - [ 0.0075393200000000, 0.0052399100000000, -0.0052077700000000 ] - [ 0.0073513500000000, 0.0045172300000000, -0.0053226800000000 ] - [ 0.0057984000000000, 0.0228391500000000, 0.0097607200000000 ] - [ 0.0022277400000000, 0.0053769500000000, -0.0066873900000000 ] - [ -0.0023140800000000, -0.0052890000000000, -0.0068359500000000 ] - [ -0.0021332000000000, -0.0053743900000000, -0.0067338000000000 ] - [ 0.0021854400000000, -0.0053700700000000, -0.0066679300000000 ] - [ 0.0021751400000000, -0.0053672000000000, -0.0066608200000000 ] - [ -0.0022179600000000, 0.0053914500000000, -0.0067076500000000 ] - [ -0.0024090700000000, 0.0053111600000000, -0.0068473600000000 ] - [ -0.0003177500000000, -0.0035390200000000, -0.0102664600000000 ] - [ 0.0012019100000000, -0.0027981600000000, -0.0094714200000000 ] - [ 0.0035096300000000, -0.0027519300000000, 0.0003354300000000 ] - [ 0.0034973500000000, -0.0028070600000000, 0.0002809600000000 ] - [ -0.0001573200000000, 0.0033558900000000, -0.0102607900000000 ] - [ -0.0003280600000000, 0.0034027100000000, -0.0101749200000000 ] - [ -0.0002418000000000, -0.0025687600000000, -0.0096100300000000 ] - [ 0.0002550300000000, -0.0032663600000000, -0.0104665800000000 ] - [ -0.0065756600000000, -0.0081887000000000, 0.0140940900000000 ] - [ -0.0038377400000000, 0.0056659600000000, 0.0062028900000000 ] - [ 0.0041257300000000, -0.0061667200000000, 0.0058681100000000 ] - [ 0.0040167000000000, -0.0058400900000000, 0.0059550800000000 ] - [ -0.0041826300000000, -0.0057112700000000, 0.0058911400000000 ] - [ -0.0040161500000000, -0.0058120600000000, 0.0059589200000000 ] - [ 0.0040358900000000, 0.0058196700000000, 0.0059662500000000 ] - [ 0.0041040900000000, 0.0058857000000000, 0.0060364300000000 ] - [ 0.0064296300000000, -0.0022564300000000, -0.0132966700000000 ] - [ 0.0066084000000000, -0.0023422100000000, -0.0134372300000000 ] - [ -0.0066022000000000, 0.0022916800000000, -0.0134920000000000 ] - [ -0.0065948600000000, 0.0023818500000000, -0.0134821600000000 ] - [ 0.0084260900000000, 0.0028180400000000, -0.0166504200000000 ] - [ 0.0066043200000000, 0.0023320600000000, -0.0134232600000000 ] - [ -0.0065546900000000, -0.0025293400000000, -0.0137680900000000 ] - [ -0.0066582600000000, -0.0020389400000000, -0.0138940400000000 ] - [ -0.0088086700000000, 0.0169158500000000, 0.0066571900000000 ] - [ -0.0086174300000000, 0.0170736900000000, 0.0067657000000000 ] - [ 0.0085884900000000, -0.0170524100000000, 0.0068216300000000 ] - [ 0.0086144600000000, -0.0170523300000000, 0.0068575800000000 ] - [ -0.0079512900000000, -0.0170522200000000, 0.0061172600000000 ] - [ -0.0085502500000000, -0.0170380100000000, 0.0067684500000000 ] - [ 0.0087834100000000, 0.0170676300000000, 0.0059424700000000 ] - [ 0.0087866500000000, 0.0173898600000000, 0.0056563800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0031155700000000, -0.0063802100000000, -0.0050269500000000 ] - [ -0.0027362800000000, -0.0076389800000000, -0.0044837300000000 ] - [ 0.0028145900000000, 0.0077384500000000, -0.0044420600000000 ] - [ 0.0027450800000000, 0.0076248100000000, -0.0044242900000000 ] - [ -0.0051764500000000, 0.0072593700000000, -0.0067915600000000 ] - [ -0.0028435200000000, 0.0077135300000000, -0.0045000300000000 ] - [ 0.0040689600000000, -0.0076609200000000, -0.0051102900000000 ] - [ 0.0032593800000000, -0.0108135300000000, -0.0059538100000000 ] - [ -0.0029831600000000, -0.0424370700000000, 0.0353331800000000 ] - [ -0.0014393400000000, -0.0437582400000000, -0.0124578500000000 ] - [ 0.0014655000000000, 0.0436720700000000, -0.0126506400000000 ] - [ 0.0015420900000000, 0.0438729600000000, -0.0125383400000000 ] - [ -0.0014984300000000, 0.0438172600000000, -0.0124021500000000 ] - [ -0.0015102800000000, 0.0438486600000000, -0.0124649600000000 ] - [ 0.0015924100000000, -0.0438092600000000, -0.0125281500000000 ] - [ 0.0014482200000000, -0.0438975200000000, -0.0125276000000000 ] - [ -0.0064749100000000, -0.0007839100000000, 0.0075223700000000 ] - [ -0.0058634800000000, -0.0011629800000000, 0.0101366100000000 ] - [ 0.0057710300000000, 0.0009665400000000, 0.0104262500000000 ] - [ 0.0057748800000000, 0.0009086200000000, 0.0104534600000000 ] - [ -0.0056670400000000, 0.0009938200000000, 0.0099275900000000 ] - [ -0.0057613200000000, 0.0009753000000000, 0.0103104800000000 ] - [ 0.0059145000000000, -0.0009945100000000, 0.0102046100000000 ] - [ 0.0072194600000000, 0.0015584000000000, 0.0100810200000000 ] - [ 0.0171541900000000, -0.0048328200000000, -0.0003922400000000 ] - [ 0.0175970100000000, -0.0058612100000000, 0.0031281500000000 ] - [ -0.0176602000000000, 0.0057699400000000, 0.0034367200000000 ] - [ -0.0167447400000000, 0.0050638600000000, 0.0033387100000000 ] - [ 0.0174006600000000, 0.0056618900000000, 0.0030879400000000 ] - [ 0.0176134700000000, 0.0056716000000000, 0.0033354400000000 ] - [ -0.0180186200000000, -0.0048420000000000, 0.0042029200000000 ] - [ -0.0175836700000000, -0.0057715100000000, 0.0035157300000000 ] - [ -0.0078018800000000, 0.0036209300000000, 0.0128358800000000 ] - [ -0.0078285300000000, 0.0035497400000000, 0.0130746500000000 ] - [ 0.0078649900000000, -0.0034824600000000, 0.0132277100000000 ] - [ 0.0079053700000000, -0.0036398800000000, 0.0133072700000000 ] - [ -0.0066682500000000, -0.0033295700000000, 0.0090768000000000 ] - [ -0.0076770300000000, -0.0036584900000000, 0.0128397700000000 ] - [ 0.0077598500000000, 0.0025534200000000, 0.0127447700000000 ] - [ 0.0073224400000000, 0.0043483800000000, 0.0131034800000000 ] - [ 0.0074311400000000, 0.0207840400000000, 0.0184785800000000 ] - [ 0.0090628500000000, 0.0217400400000000, 0.0181381500000000 ] - [ -0.0091127300000000, -0.0216653200000000, 0.0181681300000000 ] - [ -0.0091615800000000, -0.0215796300000000, 0.0179569700000000 ] - [ 0.0101980800000000, -0.0205617600000000, 0.0177917000000000 ] - [ 0.0091107100000000, -0.0217013100000000, 0.0182424600000000 ] - [ -0.0093657100000000, 0.0198534900000000, 0.0159102000000000 ] - [ -0.0091117800000000, 0.0216321400000000, 0.0179304100000000 ] - [ 0.0026434400000000, 0.0013752000000000, -0.0042735400000000 ] - [ 0.0025772100000000, 0.0006038900000000, -0.0054979000000000 ] - [ -0.0022718600000000, -0.0007678400000000, -0.0062684100000000 ] - [ -0.0022648600000000, -0.0001247100000000, -0.0063170400000000 ] - [ 0.0025784300000000, -0.0005548000000000, -0.0054593600000000 ] - [ 0.0025065700000000, -0.0005179900000000, -0.0057538700000000 ] - [ -0.0028058600000000, 0.0003116900000000, -0.0061219600000000 ] - [ -0.0029936400000000, 0.0013274900000000, -0.0067640600000000 ] - [ 0.0004110200000000, 0.0032162800000000, -0.0101227500000000 ] - [ 0.0003195100000000, 0.0034256600000000, -0.0101623200000000 ] - [ -0.0034982100000000, -0.0028807800000000, 0.0002384200000000 ] - [ -0.0035112200000000, -0.0028003500000000, 0.0003080400000000 ] - [ 0.0034787500000000, 0.0028870700000000, 0.0003499100000000 ] - [ 0.0033588500000000, 0.0028287300000000, 0.0003198200000000 ] - [ -0.0096538700000000, 0.0071249400000000, 0.0009741500000000 ] - [ -0.0034981100000000, 0.0027829700000000, 0.0002265700000000 ] - [ 0.0019703400000000, 0.0020774400000000, 0.0001736000000000 ] - [ 0.0019771400000000, 0.0023107200000000, 0.0001649600000000 ] - [ -0.0020117400000000, -0.0023074900000000, 0.0002109400000000 ] - [ -0.0019812000000000, -0.0022806800000000, 0.0001620100000000 ] - [ 0.0011179400000000, -0.0007504600000000, -0.0008962500000000 ] - [ 0.0019465600000000, -0.0021958800000000, 0.0002813800000000 ] - [ -0.0020530500000000, 0.0023772500000000, 0.0000990400000000 ] - [ -0.0007763500000000, 0.0010494700000000, -0.0008549600000000 ] - [ 0.0043138700000000, 0.0043429400000000, -0.0136221000000000 ] - [ -0.0076112300000000, 0.0049012800000000, -0.0051764700000000 ] - [ 0.0076230500000000, -0.0048761700000000, -0.0051598700000000 ] - [ 0.0075977900000000, -0.0049096900000000, -0.0050629300000000 ] - [ -0.0074329700000000, -0.0047221000000000, -0.0053626500000000 ] - [ -0.0076455500000000, -0.0048972200000000, -0.0051411300000000 ] - [ 0.0077678700000000, 0.0045593300000000, -0.0050776100000000 ] - [ 0.0079516100000000, 0.0052744900000000, -0.0049654800000000 ] - [ -0.0015985700000000, -0.0128444200000000, -0.0235409800000000 ] - [ 0.0021396300000000, 0.0053494200000000, -0.0066815800000000 ] - [ -0.0020525600000000, -0.0054389400000000, -0.0065332000000000 ] - [ -0.0022345500000000, -0.0053550600000000, -0.0066353800000000 ] - [ 0.0021829100000000, -0.0053584200000000, -0.0067019600000000 ] - [ 0.0021930500000000, -0.0053623100000000, -0.0067086400000000 ] - [ -0.0021503200000000, 0.0053361100000000, -0.0066617400000000 ] - [ -0.0019614400000000, 0.0054147700000000, -0.0065234500000000 ] - [ -0.0003151200000000, -0.0032976300000000, -0.0100766900000000 ] - [ -0.0017854600000000, -0.0040100600000000, -0.0108317900000000 ] - [ 0.0035050500000000, -0.0028509300000000, 0.0002928200000000 ] - [ 0.0035167900000000, -0.0027960400000000, 0.0003470000000000 ] - [ -0.0004767700000000, 0.0034782800000000, -0.0100829300000000 ] - [ -0.0003053500000000, 0.0034316500000000, -0.0101705000000000 ] - [ 0.0008788300000000, -0.0042712800000000, -0.0107328200000000 ] - [ 0.0003783800000000, -0.0035674500000000, -0.0098750300000000 ] - [ -0.0016062900000000, 0.0193901300000000, -0.0019896700000000 ] - [ -0.0041857700000000, 0.0059740000000000, 0.0057203200000000 ] - [ 0.0039019000000000, -0.0054713200000000, 0.0060521000000000 ] - [ 0.0040097700000000, -0.0058010400000000, 0.0059654900000000 ] - [ -0.0038439500000000, -0.0059289000000000, 0.0060299300000000 ] - [ -0.0040108800000000, -0.0058290900000000, 0.0059614700000000 ] - [ 0.0039900800000000, 0.0058219700000000, 0.0059534800000000 ] - [ 0.0039233000000000, 0.0057568700000000, 0.0058837900000000 ] - [ 0.0067562900000000, -0.0024118400000000, -0.0136182700000000 ] - [ 0.0065809200000000, -0.0023241500000000, -0.0134797300000000 ] - [ -0.0065868600000000, 0.0023743200000000, -0.0134256400000000 ] - [ -0.0065948700000000, 0.0022845100000000, -0.0134350500000000 ] - [ 0.0048049200000000, 0.0018508900000000, -0.0102394300000000 ] - [ 0.0065856100000000, 0.0023334500000000, -0.0134938200000000 ] - [ -0.0066315100000000, -0.0021314800000000, -0.0131450700000000 ] - [ -0.0065279500000000, -0.0026305100000000, -0.0130244700000000 ] - [ -0.0084001000000000, 0.0172043400000000, 0.0069636000000000 ] - [ -0.0085877500000000, 0.0170501900000000, 0.0068561500000000 ] - [ 0.0086156400000000, -0.0170701600000000, 0.0067997100000000 ] - [ 0.0085903200000000, -0.0170702100000000, 0.0067638500000000 ] - [ -0.0092472600000000, -0.0170728100000000, 0.0075039400000000 ] - [ -0.0086540900000000, -0.0170864200000000, 0.0068534800000000 ] - [ 0.0084223900000000, 0.0170606400000000, 0.0076769700000000 ] - [ 0.0084189900000000, 0.0167421200000000, 0.0079621400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0014239500000000, -0.0072037900000000, -0.0046802700000000 ] - [ -0.0027807800000000, -0.0077719100000000, -0.0042791500000000 ] - [ 0.0029526500000000, 0.0077541900000000, -0.0044016800000000 ] - [ 0.0031390700000000, 0.0077462100000000, -0.0045001000000000 ] - [ -0.0023232600000000, 0.0074978100000000, -0.0045388200000000 ] - [ -0.0027309600000000, 0.0077330300000000, -0.0043991900000000 ] - [ 0.0036169300000000, -0.0062425700000000, -0.0038784300000000 ] - [ 0.0032562400000000, -0.0090594200000000, -0.0043804500000000 ] - [ -0.0016579800000000, -0.0439950300000000, -0.0117582300000000 ] - [ -0.0015652200000000, -0.0437358100000000, -0.0123823800000000 ] - [ 0.0017412400000000, 0.0439888300000000, -0.0124782800000000 ] - [ 0.0017283300000000, 0.0436060600000000, -0.0124726200000000 ] - [ -0.0009554700000000, 0.0438003500000000, -0.0125814600000000 ] - [ -0.0013802000000000, 0.0438403500000000, -0.0124868100000000 ] - [ 0.0029409100000000, -0.0468209300000000, -0.0110274900000000 ] - [ 0.0017385200000000, -0.0431592400000000, -0.0123338700000000 ] - [ -0.1149420700000000, 0.0005645000000000, 0.0371816200000000 ] - [ -0.0061074200000000, -0.0009616000000000, 0.0104502700000000 ] - [ 0.0060927400000000, 0.0010359800000000, 0.0104851500000000 ] - [ 0.0059984800000000, 0.0008587900000000, 0.0104072600000000 ] - [ -0.0029506200000000, 0.0007989500000000, 0.0101519400000000 ] - [ -0.0055290900000000, 0.0010021600000000, 0.0102435600000000 ] - [ 0.0054853600000000, -0.0011177000000000, 0.0101275800000000 ] - [ 0.0054856300000000, -0.0009582200000000, 0.0101130900000000 ] - [ 0.0187164100000000, -0.0073075100000000, 0.0005378100000000 ] - [ 0.0175262900000000, -0.0055559100000000, 0.0033487300000000 ] - [ -0.0174947900000000, 0.0058895700000000, 0.0032753500000000 ] - [ -0.0174713800000000, 0.0055643300000000, 0.0034318800000000 ] - [ 0.0179302600000000, 0.0057212700000000, 0.0034140900000000 ] - [ 0.0177704600000000, 0.0057018100000000, 0.0033016500000000 ] - [ -0.0165252500000000, -0.0076424800000000, 0.0007723400000000 ] - [ -0.0177961300000000, -0.0055125500000000, 0.0032205900000000 ] - [ -0.0003425800000000, 0.0037800000000000, 0.0136242500000000 ] - [ -0.0076348000000000, 0.0034472800000000, 0.0130281400000000 ] - [ 0.0081518500000000, -0.0040136400000000, 0.0128407300000000 ] - [ 0.0081083200000000, -0.0031234800000000, 0.0126090400000000 ] - [ 0.0028742900000000, -0.0030234900000000, 0.0111531400000000 ] - [ -0.0077943300000000, -0.0036028100000000, 0.0129814300000000 ] - [ 0.0081696000000000, 0.0037796900000000, 0.0128545200000000 ] - [ 0.0081073400000000, 0.0032257300000000, 0.0127888100000000 ] - [ 0.0113671800000000, 0.0235492500000000, 0.0151835500000000 ] - [ 0.0091157600000000, 0.0214108200000000, 0.0181813700000000 ] - [ -0.0087384600000000, -0.0217931900000000, 0.0181409900000000 ] - [ -0.0087986300000000, -0.0216605100000000, 0.0183293200000000 ] - [ 0.0093182100000000, -0.0212301200000000, 0.0185053200000000 ] - [ 0.0092341900000000, -0.0217509100000000, 0.0180012300000000 ] - [ -0.0085876600000000, 0.0226103900000000, 0.0159181800000000 ] - [ -0.0092895500000000, 0.0217620500000000, 0.0181695000000000 ] - [ 0.0639843100000000, -0.0001612500000000, -0.0480139100000000 ] - [ 0.0027616200000000, 0.0004701500000000, -0.0058482300000000 ] - [ -0.0028819500000000, -0.0008676200000000, -0.0059155700000000 ] - [ -0.0028596400000000, -0.0003864800000000, -0.0058310600000000 ] - [ 0.0009286500000000, -0.0004222200000000, -0.0072485600000000 ] - [ 0.0023169600000000, -0.0004616700000000, -0.0057035300000000 ] - [ -0.0017498200000000, 0.0016714100000000, -0.0053632900000000 ] - [ -0.0016220600000000, -0.0008131600000000, -0.0049328300000000 ] - [ 0.0000576000000000, 0.0035651800000000, -0.0101850600000000 ] - [ 0.0001534800000000, 0.0033672300000000, -0.0101891800000000 ] - [ -0.0037293100000000, -0.0028756500000000, 0.0003403800000000 ] - [ -0.0035867300000000, -0.0028357500000000, 0.0002861900000000 ] - [ 0.0037539200000000, 0.0026282400000000, 0.0002603300000000 ] - [ 0.0037034300000000, 0.0026943700000000, -0.0000411400000000 ] - [ -0.0036252100000000, 0.0033637500000000, 0.0013668900000000 ] - [ -0.0034092900000000, 0.0028422500000000, 0.0003459900000000 ] - [ 0.0019093000000000, 0.0021922500000000, 0.0001990500000000 ] - [ 0.0019193000000000, 0.0022031600000000, 0.0002177800000000 ] - [ -0.0021224300000000, -0.0019779400000000, 0.0001248500000000 ] - [ -0.0020300800000000, -0.0022603700000000, 0.0002459200000000 ] - [ 0.0017593200000000, -0.0019745200000000, 0.0003250200000000 ] - [ 0.0020382500000000, -0.0024010800000000, 0.0000939800000000 ] - [ -0.0021123100000000, 0.0020982500000000, 0.0001194500000000 ] - [ -0.0011598900000000, 0.0023893400000000, -0.0001092600000000 ] - [ -0.0073146200000000, 0.0049571700000000, -0.0051142600000000 ] - [ -0.0075111600000000, 0.0048915900000000, -0.0051742900000000 ] - [ 0.0074426800000000, -0.0049618000000000, -0.0051620000000000 ] - [ 0.0073625700000000, -0.0048167000000000, -0.0051829100000000 ] - [ -0.0079294700000000, -0.0049648200000000, -0.0051187000000000 ] - [ -0.0077686200000000, -0.0048554200000000, -0.0051461500000000 ] - [ 0.0060756500000000, 0.0037304800000000, -0.0063564400000000 ] - [ 0.0079517700000000, 0.0049471900000000, -0.0050855100000000 ] - [ 0.0021530300000000, 0.0051382700000000, -0.0063723900000000 ] - [ 0.0022417700000000, 0.0054059200000000, -0.0067313000000000 ] - [ -0.0026177700000000, -0.0061532700000000, -0.0070596100000000 ] - [ -0.0022132500000000, -0.0053190300000000, -0.0067145000000000 ] - [ 0.0020587200000000, -0.0052538900000000, -0.0067178200000000 ] - [ 0.0021086200000000, -0.0052995900000000, -0.0066604600000000 ] - [ -0.0023604000000000, 0.0055882900000000, -0.0065651200000000 ] - [ -0.0019095900000000, 0.0055710200000000, -0.0067905200000000 ] - [ 0.0000312600000000, -0.0033255500000000, -0.0101012000000000 ] - [ -0.0012674700000000, -0.0064176000000000, -0.0073224500000000 ] - [ 0.0033330900000000, -0.0027949900000000, 0.0003407400000000 ] - [ 0.0033562400000000, -0.0027598600000000, 0.0003130100000000 ] - [ -0.0005959500000000, 0.0033596100000000, -0.0101806600000000 ] - [ -0.0004503600000000, 0.0033516700000000, -0.0101700800000000 ] - [ 0.0005289700000000, -0.0036413500000000, -0.0098904000000000 ] - [ 0.0003944500000000, -0.0034115100000000, -0.0102239800000000 ] - [ -0.0033707700000000, 0.0058301500000000, 0.0055623000000000 ] - [ -0.0040631100000000, 0.0058790600000000, 0.0059033100000000 ] - [ 0.0036680600000000, -0.0059646300000000, 0.0060599900000000 ] - [ 0.0040554900000000, -0.0057276800000000, 0.0059518700000000 ] - [ -0.0043281200000000, -0.0058261800000000, 0.0061668300000000 ] - [ -0.0040561300000000, -0.0058297300000000, 0.0059941700000000 ] - [ 0.0038484300000000, 0.0061566600000000, 0.0056124200000000 ] - [ 0.0042877800000000, 0.0062555500000000, 0.0064643200000000 ] - [ 0.0063405400000000, -0.0022700000000000, -0.0131015300000000 ] - [ 0.0065544300000000, -0.0023651900000000, -0.0134746400000000 ] - [ -0.0068839000000000, 0.0023124400000000, -0.0133787000000000 ] - [ -0.0067435300000000, 0.0022441200000000, -0.0134898900000000 ] - [ 0.0066356900000000, 0.0023278700000000, -0.0134076700000000 ] - [ 0.0066152900000000, 0.0023170100000000, -0.0134886800000000 ] - [ -0.0065669700000000, -0.0025905300000000, -0.0134439800000000 ] - [ -0.0065797900000000, -0.0020157700000000, -0.0135228200000000 ] - [ 0.0104422100000000, 0.0216757200000000, 0.0297928800000000 ] - [ -0.0085494700000000, 0.0171006400000000, 0.0068357100000000 ] - [ 0.0084018100000000, -0.0170717000000000, 0.0067720400000000 ] - [ 0.0084369500000000, -0.0171020600000000, 0.0068050600000000 ] - [ -0.0102689500000000, -0.0168549400000000, 0.0074746000000000 ] - [ -0.0086729500000000, -0.0170478900000000, 0.0068142300000000 ] - [ 0.0087942700000000, 0.0170475600000000, 0.0066947700000000 ] - [ 0.0087595000000000, 0.0170792300000000, 0.0068529900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0041379100000000, -0.0082755400000000, -0.0041188800000000 ] - [ -0.0027874500000000, -0.0077129700000000, -0.0045179700000000 ] - [ 0.0026142600000000, 0.0077299800000000, -0.0043956700000000 ] - [ 0.0024283700000000, 0.0077363200000000, -0.0042976000000000 ] - [ -0.0032344400000000, 0.0079882700000000, -0.0042616600000000 ] - [ -0.0028369800000000, 0.0077509500000000, -0.0043978200000000 ] - [ 0.0019817000000000, -0.0092331500000000, -0.0049147500000000 ] - [ 0.0023062400000000, -0.0064298400000000, -0.0044106300000000 ] - [ -0.0013195600000000, -0.0436879800000000, -0.0131808000000000 ] - [ -0.0014323300000000, -0.0439515900000000, -0.0125643800000000 ] - [ 0.0012602900000000, 0.0436964400000000, -0.0124700500000000 ] - [ 0.0012705500000000, 0.0440809100000000, -0.0124748000000000 ] - [ -0.0020450800000000, 0.0438865700000000, -0.0123680900000000 ] - [ -0.0016177400000000, 0.0438466300000000, -0.0124615300000000 ] - [ 0.0000597700000000, -0.0408780700000000, -0.0139135500000000 ] - [ 0.0012622500000000, -0.0445186100000000, -0.0126135100000000 ] - [ 0.1048719800000000, -0.0026994500000000, -0.0196261000000000 ] - [ -0.0054366500000000, -0.0010044300000000, 0.0101822900000000 ] - [ 0.0054534200000000, 0.0009273100000000, 0.0101477800000000 ] - [ 0.0055482500000000, 0.0011065200000000, 0.0102256500000000 ] - [ -0.0085989900000000, 0.0011675400000000, 0.0104808900000000 ] - [ -0.0060185700000000, 0.0009625900000000, 0.0103897600000000 ] - [ 0.0060631000000000, -0.0008458800000000, 0.0105055200000000 ] - [ 0.0060635700000000, -0.0010065700000000, 0.0105204800000000 ] - [ 0.0165280300000000, -0.0040483200000000, 0.0061810100000000 ] - [ 0.0177331100000000, -0.0058403800000000, 0.0033079000000000 ] - [ -0.0177636300000000, 0.0055051400000000, 0.0033820000000000 ] - [ -0.0177880100000000, 0.0058319500000000, 0.0032215800000000 ] - [ 0.0173278400000000, 0.0056731800000000, 0.0032433400000000 ] - [ 0.0174889100000000, 0.0056923400000000, 0.0033550300000000 ] - [ -0.0187443100000000, -0.0037559800000000, 0.0058751200000000 ] - [ -0.0174629900000000, -0.0058814100000000, 0.0034362700000000 ] - [ -0.0152300500000000, 0.0033553700000000, 0.0124972400000000 ] - [ -0.0080432800000000, 0.0036870100000000, 0.0131197300000000 ] - [ 0.0075288600000000, -0.0031235900000000, 0.0133040500000000 ] - [ 0.0075720500000000, -0.0040098400000000, 0.0135351400000000 ] - [ -0.0188523900000000, -0.0041326400000000, 0.0150277800000000 ] - [ -0.0078826800000000, -0.0035321500000000, 0.0131652700000000 ] - [ 0.0075096600000000, 0.0033548600000000, 0.0132933500000000 ] - [ 0.0075741000000000, 0.0039087700000000, 0.0133567100000000 ] - [ 0.0068467700000000, 0.0197632700000000, 0.0210937400000000 ] - [ 0.0091100100000000, 0.0218964600000000, 0.0181149600000000 ] - [ -0.0094894000000000, -0.0215135700000000, 0.0181518200000000 ] - [ -0.0094314000000000, -0.0216448600000000, 0.0179656200000000 ] - [ 0.0089085000000000, -0.0220820600000000, 0.0177834200000000 ] - [ 0.0089941700000000, -0.0215557800000000, 0.0182907200000000 ] - [ -0.0096576000000000, 0.0206779800000000, 0.0204216600000000 ] - [ -0.0089372200000000, 0.0215431000000000, 0.0181229800000000 ] - [ -0.0610051200000000, 0.0012101300000000, 0.0384807300000000 ] - [ 0.0022790700000000, 0.0005850400000000, -0.0057159200000000 ] - [ -0.0021653700000000, -0.0001711900000000, -0.0056449400000000 ] - [ -0.0021910500000000, -0.0006612800000000, -0.0057294200000000 ] - [ 0.0041234700000000, -0.0006241000000000, -0.0043350900000000 ] - [ 0.0027263700000000, -0.0005848800000000, -0.0058628200000000 ] - [ -0.0032951900000000, -0.0006162000000000, -0.0062015900000000 ] - [ -0.0034212900000000, 0.0018656700000000, -0.0066302700000000 ] - [ 0.0005744700000000, 0.0032685500000000, -0.0101597400000000 ] - [ 0.0004777100000000, 0.0034658700000000, -0.0101538900000000 ] - [ -0.0032850100000000, -0.0027295700000000, 0.0002895300000000 ] - [ -0.0034278300000000, -0.0027694000000000, 0.0003432900000000 ] - [ 0.0032605900000000, 0.0029760400000000, 0.0003679600000000 ] - [ 0.0033042600000000, 0.0029009700000000, 0.0006732600000000 ] - [ -0.0033871100000000, 0.0022443500000000, -0.0007323500000000 ] - [ -0.0036052500000000, 0.0027627600000000, 0.0002825900000000 ] - [ 0.0020263100000000, 0.0023631300000000, 0.0001298300000000 ] - [ 0.0020158500000000, 0.0023553300000000, 0.0001110000000000 ] - [ -0.0018102300000000, -0.0025807400000000, 0.0002025100000000 ] - [ -0.0019032800000000, -0.0022990800000000, 0.0000821700000000 ] - [ 0.0021744000000000, -0.0025794100000000, 0.0000066300000000 ] - [ 0.0018951000000000, -0.0021562800000000, 0.0002337700000000 ] - [ -0.0018227900000000, 0.0024585400000000, 0.0002097200000000 ] - [ -0.0027864000000000, 0.0021663800000000, 0.0004448200000000 ] - [ -0.0080031300000000, 0.0048373800000000, -0.0051798200000000 ] - [ -0.0077973200000000, 0.0048990100000000, -0.0051122300000000 ] - [ 0.0078685200000000, -0.0048286400000000, -0.0051218700000000 ] - [ 0.0079474900000000, -0.0049773900000000, -0.0051004400000000 ] - [ -0.0073792100000000, -0.0048282500000000, -0.0051669200000000 ] - [ -0.0075406100000000, -0.0049359700000000, -0.0051383100000000 ] - [ 0.0092140100000000, 0.0060838400000000, -0.0039176100000000 ] - [ 0.0073563200000000, 0.0048404000000000, -0.0052006000000000 ] - [ 0.0022178700000000, 0.0055797300000000, -0.0069980400000000 ] - [ 0.0021286100000000, 0.0053192100000000, -0.0066369800000000 ] - [ -0.0017497100000000, -0.0045561600000000, -0.0063023300000000 ] - [ -0.0021565300000000, -0.0054099400000000, -0.0066530200000000 ] - [ 0.0023131000000000, -0.0054727200000000, -0.0066495600000000 ] - [ 0.0022615800000000, -0.0054280300000000, -0.0067076700000000 ] - [ -0.0020042500000000, 0.0051313900000000, -0.0068036000000000 ] - [ -0.0024711000000000, 0.0051513000000000, -0.0065762000000000 ] - [ -0.0006625700000000, -0.0035151800000000, -0.0102435100000000 ] - [ 0.0006991800000000, -0.0004447200000000, -0.0130012200000000 ] - [ 0.0036829600000000, -0.0028100800000000, 0.0002877800000000 ] - [ 0.0036601800000000, -0.0028451900000000, 0.0003158700000000 ] - [ -0.0000324200000000, 0.0034774400000000, -0.0101619300000000 ] - [ -0.0001800900000000, 0.0034837200000000, -0.0101741700000000 ] - [ 0.0000925800000000, -0.0031965300000000, -0.0104543800000000 ] - [ 0.0002353600000000, -0.0034241100000000, -0.0101170100000000 ] - [ -0.0046562600000000, 0.0058156400000000, 0.0063595400000000 ] - [ -0.0039652700000000, 0.0057651100000000, 0.0060099100000000 ] - [ 0.0043580400000000, -0.0056789600000000, 0.0058533700000000 ] - [ 0.0039711700000000, -0.0059144700000000, 0.0059608000000000 ] - [ -0.0036975800000000, -0.0058162800000000, 0.0057491300000000 ] - [ -0.0039714300000000, -0.0058128700000000, 0.0059197300000000 ] - [ 0.0041783400000000, 0.0054867200000000, 0.0063003800000000 ] - [ 0.0037453200000000, 0.0054006900000000, 0.0054576500000000 ] - [ 0.0068525400000000, -0.0023976800000000, -0.0138045600000000 ] - [ 0.0066372600000000, -0.0023026000000000, -0.0134394300000000 ] - [ -0.0063065400000000, 0.0023531600000000, -0.0135350500000000 ] - [ -0.0064489400000000, 0.0024229600000000, -0.0134239400000000 ] - [ 0.0065533400000000, 0.0023372400000000, -0.0135042000000000 ] - [ 0.0065759500000000, 0.0023501800000000, -0.0134252800000000 ] - [ -0.0066233100000000, -0.0020715500000000, -0.0134677000000000 ] - [ -0.0066093100000000, -0.0026559200000000, -0.0133874500000000 ] - [ -0.0269096800000000, 0.0126138900000000, -0.0152684400000000 ] - [ -0.0086561100000000, 0.0170296400000000, 0.0067824200000000 ] - [ 0.0088034800000000, -0.0170573300000000, 0.0068449800000000 ] - [ 0.0087682600000000, -0.0170267700000000, 0.0068117800000000 ] - [ -0.0069295500000000, -0.0172747300000000, 0.0061289000000000 ] - [ -0.0085334000000000, -0.0170827600000000, 0.0068036900000000 ] - [ 0.0084092500000000, 0.0170802000000000, 0.0069210700000000 ] - [ 0.0084447900000000, 0.0170505600000000, 0.0067636600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026050100000000, -0.0085213400000000, -0.0050739500000000 ] - [ -0.0027930900000000, -0.0076623700000000, -0.0043835000000000 ] - [ 0.0026923100000000, 0.0077566100000000, -0.0044379900000000 ] - [ 0.0029262500000000, 0.0077414800000000, -0.0045118800000000 ] - [ -0.0027964700000000, 0.0075680600000000, -0.0043417300000000 ] - [ -0.0028536300000000, 0.0078529100000000, -0.0044034700000000 ] - [ 0.0066817700000000, -0.0037034300000000, -0.0028312700000000 ] - [ 0.0018927600000000, -0.0050174600000000, -0.0057339900000000 ] - [ -0.0016279800000000, -0.0443619900000000, -0.0126824000000000 ] - [ -0.0016310000000000, -0.0434014000000000, -0.0122927700000000 ] - [ 0.0016802200000000, 0.0438825000000000, -0.0124900100000000 ] - [ 0.0013697700000000, 0.0438986500000000, -0.0125484700000000 ] - [ -0.0014439400000000, 0.0437576200000000, -0.0124633400000000 ] - [ -0.0014848200000000, 0.0439545100000000, -0.0124813300000000 ] - [ -0.0015952500000000, -0.0405608200000000, -0.0149894700000000 ] - [ 0.0016653600000000, -0.0431759200000000, -0.0124605300000000 ] - [ -0.0042560400000000, -0.0562974200000000, 0.0154121400000000 ] - [ -0.0057516600000000, -0.0007227800000000, 0.0103116400000000 ] - [ 0.0058288400000000, 0.0008689600000000, 0.0103193500000000 ] - [ 0.0056502500000000, 0.0010233500000000, 0.0102976300000000 ] - [ -0.0055879500000000, 0.0011030000000000, 0.0102493000000000 ] - [ -0.0057940200000000, 0.0011356200000000, 0.0103628600000000 ] - [ 0.0057502800000000, -0.0008668900000000, 0.0102032300000000 ] - [ 0.0059105700000000, -0.0008663800000000, 0.0104370200000000 ] - [ 0.0126500200000000, -0.0045733500000000, 0.0087742500000000 ] - [ 0.0176449400000000, -0.0054244500000000, 0.0034440700000000 ] - [ -0.0171904500000000, 0.0060250100000000, 0.0032668600000000 ] - [ -0.0177175200000000, 0.0056089700000000, 0.0033801400000000 ] - [ 0.0175565800000000, 0.0054699300000000, 0.0033468100000000 ] - [ 0.0176826500000000, 0.0059180800000000, 0.0032620900000000 ] - [ -0.0189241700000000, -0.0048816400000000, 0.0051877500000000 ] - [ -0.0175847400000000, -0.0055698100000000, 0.0033405500000000 ] - [ -0.0072339900000000, 0.0028559900000000, 0.0132855400000000 ] - [ -0.0078127500000000, 0.0037619100000000, 0.0131013400000000 ] - [ 0.0076616800000000, -0.0035355600000000, 0.0128974100000000 ] - [ 0.0081126900000000, -0.0033916400000000, 0.0129076600000000 ] - [ -0.0071552400000000, -0.0051767900000000, 0.0129097000000000 ] - [ -0.0078546300000000, -0.0032795400000000, 0.0132881600000000 ] - [ 0.0084362600000000, 0.0036910700000000, 0.0128262700000000 ] - [ 0.0072884100000000, 0.0037723200000000, 0.0134307000000000 ] - [ 0.0110309100000000, 0.0230305000000000, 0.0156962800000000 ] - [ 0.0087692100000000, 0.0221351400000000, 0.0186064800000000 ] - [ -0.0094608200000000, -0.0213182000000000, 0.0181304200000000 ] - [ -0.0090797100000000, -0.0218093400000000, 0.0181430400000000 ] - [ 0.0092074500000000, -0.0217837500000000, 0.0179829400000000 ] - [ 0.0089031700000000, -0.0215301900000000, 0.0182974400000000 ] - [ -0.0059146900000000, 0.0225402700000000, 0.0137569100000000 ] - [ -0.0092431200000000, 0.0221909000000000, 0.0181557900000000 ] - [ 0.0015177000000000, 0.0090144500000000, -0.0055026000000000 ] - [ 0.0024140700000000, 0.0000350000000000, -0.0056498900000000 ] - [ -0.0029300700000000, -0.0002076700000000, -0.0056121700000000 ] - [ -0.0020656100000000, -0.0004044800000000, -0.0060486200000000 ] - [ 0.0024561200000000, -0.0003628400000000, -0.0059362400000000 ] - [ 0.0024882900000000, -0.0008319000000000, -0.0059005800000000 ] - [ -0.0027125000000000, 0.0003565100000000, -0.0056033500000000 ] - [ -0.0024190100000000, 0.0000427600000000, -0.0057355800000000 ] - [ 0.0003895700000000, 0.0034860700000000, -0.0102211100000000 ] - [ 0.0004099700000000, 0.0033793700000000, -0.0100880500000000 ] - [ -0.0034898800000000, -0.0027712400000000, 0.0003141500000000 ] - [ -0.0035116600000000, -0.0029306000000000, 0.0002824900000000 ] - [ 0.0034965000000000, 0.0030939600000000, -0.0000169900000000 ] - [ 0.0038856700000000, 0.0031542400000000, 0.0004308000000000 ] - [ -0.0034063900000000, 0.0024394400000000, 0.0008292100000000 ] - [ -0.0035258000000000, 0.0026905400000000, 0.0003758000000000 ] - [ 0.0019725700000000, 0.0024173200000000, 0.0003472300000000 ] - [ 0.0019382600000000, 0.0021513800000000, 0.0001391300000000 ] - [ -0.0019198900000000, -0.0021720800000000, 0.0001743000000000 ] - [ -0.0020567200000000, -0.0023461300000000, 0.0001811800000000 ] - [ 0.0027733300000000, -0.0023775600000000, -0.0003277200000000 ] - [ 0.0019621100000000, -0.0024097600000000, 0.0001310400000000 ] - [ -0.0023980100000000, 0.0017444200000000, 0.0003848900000000 ] - [ -0.0027495000000000, 0.0026719800000000, 0.0000416300000000 ] - [ -0.0079531400000000, 0.0051228500000000, -0.0053998800000000 ] - [ -0.0076650600000000, 0.0047824400000000, -0.0051409500000000 ] - [ 0.0076238600000000, -0.0049382600000000, -0.0051358200000000 ] - [ 0.0076734700000000, -0.0048356600000000, -0.0051235200000000 ] - [ -0.0075955400000000, -0.0048163400000000, -0.0051239200000000 ] - [ -0.0076509400000000, -0.0049567100000000, -0.0051470200000000 ] - [ 0.0056045400000000, 0.0210134700000000, -0.0032554100000000 ] - [ 0.0076299700000000, 0.0055552600000000, -0.0050105700000000 ] - [ 0.0019583800000000, 0.0055528300000000, -0.0062150800000000 ] - [ 0.0021524400000000, 0.0052358900000000, -0.0067607700000000 ] - [ -0.0022043100000000, -0.0052788700000000, -0.0065993200000000 ] - [ -0.0021938300000000, -0.0054456000000000, -0.0067045600000000 ] - [ 0.0021741400000000, -0.0052793500000000, -0.0067137800000000 ] - [ 0.0021498000000000, -0.0054276700000000, -0.0066431700000000 ] - [ -0.0013068600000000, 0.0046237400000000, -0.0068334100000000 ] - [ -0.0009840900000000, 0.0062585800000000, -0.0066473100000000 ] - [ -0.0004139600000000, -0.0044049200000000, -0.0106786500000000 ] - [ -0.0050263900000000, 0.0136582500000000, -0.0201998600000000 ] - [ 0.0034851000000000, -0.0027437000000000, 0.0003037600000000 ] - [ 0.0035125600000000, -0.0028438200000000, 0.0003003900000000 ] - [ -0.0003117300000000, 0.0034768800000000, -0.0101487000000000 ] - [ -0.0002784500000000, 0.0033321300000000, -0.0102159300000000 ] - [ 0.0005562600000000, -0.0031814000000000, -0.0100101300000000 ] - [ 0.0002568200000000, -0.0035560200000000, -0.0102462800000000 ] - [ -0.0038461500000000, 0.0057973400000000, 0.0061202100000000 ] - [ -0.0036791200000000, 0.0053772200000000, 0.0059656700000000 ] - [ 0.0034740200000000, -0.0058141400000000, 0.0060080200000000 ] - [ 0.0041245500000000, -0.0059464800000000, 0.0060189800000000 ] - [ -0.0040471900000000, -0.0057651100000000, 0.0059225500000000 ] - [ -0.0039663900000000, -0.0058709200000000, 0.0059900200000000 ] - [ 0.0040549700000000, 0.0053349800000000, 0.0063605300000000 ] - [ 0.0043189800000000, 0.0064635900000000, 0.0063452900000000 ] - [ 0.0065548000000000, -0.0021739500000000, -0.0134070800000000 ] - [ 0.0065910000000000, -0.0025134100000000, -0.0134978800000000 ] - [ -0.0061651600000000, 0.0023663700000000, -0.0135389900000000 ] - [ -0.0067107500000000, 0.0022616500000000, -0.0134510000000000 ] - [ 0.0065745900000000, 0.0025245200000000, -0.0135237200000000 ] - [ 0.0065818900000000, 0.0021790500000000, -0.0134809000000000 ] - [ -0.0068986000000000, -0.0027396500000000, -0.0134365100000000 ] - [ -0.0062594900000000, -0.0027884000000000, -0.0134844200000000 ] - [ -0.0049902200000000, 0.0176467300000000, 0.0107037800000000 ] - [ -0.0086373800000000, 0.0169231400000000, 0.0067855000000000 ] - [ 0.0086799700000000, -0.0170809600000000, 0.0068604600000000 ] - [ 0.0085888700000000, -0.0170290700000000, 0.0068080700000000 ] - [ -0.0087348900000000, -0.0169447000000000, 0.0070001700000000 ] - [ -0.0085528500000000, -0.0170824900000000, 0.0068061700000000 ] - [ 0.0086695800000000, 0.0171012500000000, 0.0065210500000000 ] - [ 0.0089630800000000, 0.0168953500000000, 0.0070793200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029704700000000, -0.0069688700000000, -0.0037155900000000 ] - [ -0.0027763900000000, -0.0078202600000000, -0.0044138300000000 ] - [ 0.0028770900000000, 0.0077269700000000, -0.0043585500000000 ] - [ 0.0026463400000000, 0.0077437200000000, -0.0042868200000000 ] - [ -0.0027750400000000, 0.0079149400000000, -0.0044546800000000 ] - [ -0.0027156900000000, 0.0076315100000000, -0.0043936200000000 ] - [ -0.0011630500000000, -0.0118353900000000, -0.0059903600000000 ] - [ 0.0036418200000000, -0.0104114200000000, -0.0030797500000000 ] - [ -0.0013785400000000, -0.0433239200000000, -0.0122715800000000 ] - [ -0.0013656600000000, -0.0442868900000000, -0.0126536600000000 ] - [ 0.0013196100000000, 0.0438074000000000, -0.0124593900000000 ] - [ 0.0016296200000000, 0.0437917900000000, -0.0124016100000000 ] - [ -0.0015554900000000, 0.0439322500000000, -0.0124867400000000 ] - [ -0.0015140100000000, 0.0437347200000000, -0.0124675300000000 ] - [ 0.0046386900000000, -0.0471599300000000, -0.0099299300000000 ] - [ 0.0013378900000000, -0.0444961400000000, -0.0124835400000000 ] - [ -0.0075294600000000, 0.0547465500000000, 0.0062995800000000 ] - [ -0.0057956300000000, -0.0012411000000000, 0.0103240300000000 ] - [ 0.0057215800000000, 0.0010949000000000, 0.0103173800000000 ] - [ 0.0058994300000000, 0.0009400600000000, 0.0103389400000000 ] - [ -0.0059581700000000, 0.0008603100000000, 0.0103889600000000 ] - [ -0.0057560000000000, 0.0008279000000000, 0.0102731700000000 ] - [ 0.0057999000000000, -0.0010976400000000, 0.0104329100000000 ] - [ 0.0056396000000000, -0.0010971600000000, 0.0102022700000000 ] - [ 0.0225593300000000, -0.0068060300000000, -0.0020426400000000 ] - [ 0.0176150300000000, -0.0059736200000000, 0.0032097900000000 ] - [ -0.0180715800000000, 0.0053737600000000, 0.0033871700000000 ] - [ -0.0175411700000000, 0.0057917800000000, 0.0032744000000000 ] - [ 0.0177044300000000, 0.0059295900000000, 0.0033072200000000 ] - [ 0.0175762400000000, 0.0054809400000000, 0.0033923300000000 ] - [ -0.0163257600000000, -0.0065238400000000, 0.0014635300000000 ] - [ -0.0176748500000000, -0.0058317700000000, 0.0033147100000000 ] - [ -0.0084467600000000, 0.0042732100000000, 0.0128598700000000 ] - [ -0.0078623900000000, 0.0033722800000000, 0.0130479500000000 ] - [ 0.0080117900000000, -0.0035988100000000, 0.0132555800000000 ] - [ 0.0075613800000000, -0.0037441800000000, 0.0132448900000000 ] - [ -0.0085283100000000, -0.0019537300000000, 0.0132377500000000 ] - [ -0.0078198100000000, -0.0038534500000000, 0.0128640100000000 ] - [ 0.0072374400000000, 0.0034424800000000, 0.0133244200000000 ] - [ 0.0083837500000000, 0.0033607900000000, 0.0127198500000000 ] - [ 0.0071999600000000, 0.0202732900000000, 0.0205881800000000 ] - [ 0.0094568300000000, 0.0211710300000000, 0.0176874800000000 ] - [ -0.0087621300000000, -0.0219939300000000, 0.0181615000000000 ] - [ -0.0091456500000000, -0.0215003600000000, 0.0181483700000000 ] - [ 0.0090207600000000, -0.0215270000000000, 0.0183084000000000 ] - [ 0.0093218800000000, -0.0217795700000000, 0.0179933200000000 ] - [ -0.0123392500000000, 0.0207494400000000, 0.0225824800000000 ] - [ -0.0089834300000000, 0.0211211800000000, 0.0181343400000000 ] - [ 0.0038624300000000, -0.0079814300000000, -0.0063635600000000 ] - [ 0.0026236100000000, 0.0010177600000000, -0.0059152100000000 ] - [ -0.0021189000000000, -0.0008387200000000, -0.0059516000000000 ] - [ -0.0029805100000000, -0.0006385800000000, -0.0055141200000000 ] - [ 0.0025839600000000, -0.0006835900000000, -0.0056315200000000 ] - [ 0.0025562300000000, -0.0002138400000000, -0.0056628300000000 ] - [ -0.0023324700000000, 0.0006959100000000, -0.0059663500000000 ] - [ -0.0026269300000000, 0.0010198100000000, -0.0058352700000000 ] - [ 0.0002450400000000, 0.0033465500000000, -0.0101230600000000 ] - [ 0.0002237200000000, 0.0034518500000000, -0.0102564000000000 ] - [ -0.0035234800000000, -0.0028325400000000, 0.0003131100000000 ] - [ -0.0035021600000000, -0.0026722000000000, 0.0003460900000000 ] - [ 0.0035164100000000, 0.0024943100000000, 0.0006612600000000 ] - [ 0.0031377900000000, 0.0024339400000000, 0.0001882100000000 ] - [ -0.0036085600000000, 0.0031740800000000, -0.0001858700000000 ] - [ -0.0034887900000000, 0.0029108800000000, 0.0002508300000000 ] - [ 0.0019607200000000, 0.0021434500000000, -0.0000222300000000 ] - [ 0.0019956200000000, 0.0024082700000000, 0.0001855000000000 ] - [ -0.0020124200000000, -0.0023868500000000, 0.0001521700000000 ] - [ -0.0018767100000000, -0.0022153000000000, 0.0001445100000000 ] - [ 0.0011698700000000, -0.0021822900000000, 0.0006497800000000 ] - [ 0.0019704600000000, -0.0021495300000000, 0.0001932200000000 ] - [ -0.0015345000000000, 0.0028183100000000, -0.0000613700000000 ] - [ -0.0011902200000000, 0.0018857100000000, 0.0002850100000000 ] - [ -0.0073539000000000, 0.0046712000000000, -0.0048901800000000 ] - [ -0.0076405100000000, 0.0050108500000000, -0.0051451000000000 ] - [ 0.0076839000000000, -0.0048573200000000, -0.0051483900000000 ] - [ 0.0076332100000000, -0.0049584800000000, -0.0051607400000000 ] - [ -0.0077102000000000, -0.0049785600000000, -0.0051612900000000 ] - [ -0.0076560500000000, -0.0048383100000000, -0.0051378000000000 ] - [ 0.0098951600000000, -0.0121845200000000, -0.0072109900000000 ] - [ 0.0076809600000000, 0.0042581700000000, -0.0052735100000000 ] - [ 0.0024107500000000, 0.0051720300000000, -0.0071587800000000 ] - [ 0.0022159900000000, 0.0054903800000000, -0.0066091600000000 ] - [ -0.0021634800000000, -0.0054499000000000, -0.0067707600000000 ] - [ -0.0021744600000000, -0.0052839200000000, -0.0066647300000000 ] - [ 0.0021944600000000, -0.0054500100000000, -0.0066561400000000 ] - [ 0.0022185800000000, -0.0053023200000000, -0.0067259500000000 ] - [ -0.0030634700000000, 0.0060995900000000, -0.0065364100000000 ] - [ -0.0033710900000000, 0.0044681800000000, -0.0067178000000000 ] - [ -0.0002211500000000, -0.0024292100000000, -0.0096663900000000 ] - [ 0.0042773500000000, -0.0198256600000000, -0.0007681500000000 ] - [ 0.0035296900000000, -0.0028596600000000, 0.0003244300000000 ] - [ 0.0035017700000000, -0.0027596900000000, 0.0003273700000000 ] - [ -0.0003220500000000, 0.0033568600000000, -0.0101968500000000 ] - [ -0.0003557700000000, 0.0035022200000000, -0.0101297400000000 ] - [ 0.0000766600000000, -0.0036490400000000, -0.0103368100000000 ] - [ 0.0003761000000000, -0.0032798000000000, -0.0100970000000000 ] - [ -0.0041762000000000, 0.0058501200000000, 0.0058053500000000 ] - [ -0.0043468300000000, 0.0062607800000000, 0.0059561900000000 ] - [ 0.0045549400000000, -0.0058270300000000, 0.0059135700000000 ] - [ 0.0039021200000000, -0.0056945700000000, 0.0059009900000000 ] - [ -0.0039765500000000, -0.0058784600000000, 0.0060018700000000 ] - [ -0.0040592700000000, -0.0057715800000000, 0.0059301500000000 ] - [ 0.0039743100000000, 0.0063088700000000, 0.0055587200000000 ] - [ 0.0037088600000000, 0.0051792200000000, 0.0055739300000000 ] - [ 0.0066346400000000, -0.0024911700000000, -0.0135158000000000 ] - [ 0.0065989500000000, -0.0021541700000000, -0.0134197600000000 ] - [ -0.0070259200000000, 0.0022999800000000, -0.0133759900000000 ] - [ -0.0064797800000000, 0.0024038100000000, -0.0134658400000000 ] - [ 0.0066153500000000, 0.0021423600000000, -0.0133928700000000 ] - [ 0.0066067600000000, 0.0024875100000000, -0.0134353000000000 ] - [ -0.0062942000000000, -0.0019269600000000, -0.0134770400000000 ] - [ -0.0069272800000000, -0.0018807900000000, -0.0134295100000000 ] - [ -0.0122933800000000, 0.0164100800000000, 0.0028197000000000 ] - [ -0.0085682200000000, 0.0171971000000000, 0.0068368700000000 ] - [ 0.0085244200000000, -0.0170430100000000, 0.0067613200000000 ] - [ 0.0086154800000000, -0.0170938600000000, 0.0068138300000000 ] - [ -0.0084701900000000, -0.0171787900000000, 0.0066171000000000 ] - [ -0.0086527000000000, -0.0170422000000000, 0.0068162300000000 ] - [ 0.0085334300000000, 0.0170188200000000, 0.0070998100000000 ] - [ 0.0082428500000000, 0.0172270800000000, 0.0065420800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011183100000000, -0.0074967500000000, -0.0012793300000000 ] - [ -0.0027692700000000, -0.0077546600000000, -0.0043482200000000 ] - [ 0.0027685500000000, 0.0077782500000000, -0.0044153300000000 ] - [ 0.0026517300000000, 0.0076001700000000, -0.0043698700000000 ] - [ -0.0029795100000000, 0.0079526800000000, -0.0042016600000000 ] - [ -0.0028011000000000, 0.0077313300000000, -0.0044086600000000 ] - [ 0.0037768700000000, -0.0064693700000000, -0.0043966600000000 ] - [ 0.0023021700000000, -0.0085782600000000, -0.0036772900000000 ] - [ 0.0005628700000000, -0.0441862100000000, -0.0096910400000000 ] - [ -0.0014282700000000, -0.0437824000000000, -0.0122925400000000 ] - [ 0.0012767500000000, 0.0438241600000000, -0.0125829900000000 ] - [ 0.0013058000000000, 0.0439535800000000, -0.0126111300000000 ] - [ -0.0014949500000000, 0.0438169300000000, -0.0120834300000000 ] - [ -0.0015305300000000, 0.0438355500000000, -0.0124676500000000 ] - [ 0.0026577100000000, -0.0452684800000000, -0.0122409600000000 ] - [ 0.0015980900000000, -0.0439301600000000, -0.0123624400000000 ] - [ 0.0230568600000000, 0.0033059600000000, -0.0761785000000000 ] - [ -0.0056386400000000, -0.0009885500000000, 0.0102770300000000 ] - [ 0.0056044900000000, 0.0009803300000000, 0.0103538100000000 ] - [ 0.0056829400000000, 0.0010016800000000, 0.0103683800000000 ] - [ -0.0059426500000000, 0.0010512000000000, 0.0101774300000000 ] - [ -0.0058477600000000, 0.0009363800000000, 0.0103691500000000 ] - [ 0.0059777500000000, -0.0008656900000000, 0.0106027600000000 ] - [ 0.0059636200000000, -0.0010964900000000, 0.0106041900000000 ] - [ 0.0125359100000000, -0.0030006500000000, 0.0081167800000000 ] - [ 0.0176405500000000, -0.0058057700000000, 0.0032765500000000 ] - [ -0.0176934200000000, 0.0056573700000000, 0.0034847700000000 ] - [ -0.0176323400000000, 0.0056207600000000, 0.0033519000000000 ] - [ 0.0176161100000000, 0.0058008200000000, 0.0032200100000000 ] - [ 0.0175866600000000, 0.0056246200000000, 0.0033937200000000 ] - [ -0.0197081100000000, -0.0033679500000000, 0.0058462700000000 ] - [ -0.0175546500000000, -0.0058071100000000, 0.0034120800000000 ] - [ -0.0087670300000000, 0.0036507200000000, 0.0136648600000000 ] - [ -0.0078033800000000, 0.0034936300000000, 0.0130482900000000 ] - [ 0.0076135700000000, -0.0032615400000000, 0.0134441100000000 ] - [ 0.0075869800000000, -0.0039021800000000, 0.0137131900000000 ] - [ -0.0050173800000000, -0.0036607800000000, 0.0111983400000000 ] - [ -0.0077348100000000, -0.0034782400000000, 0.0128975900000000 ] - [ 0.0071749100000000, 0.0034108400000000, 0.0135771400000000 ] - [ 0.0073884300000000, 0.0037088400000000, 0.0136324600000000 ] - [ 0.0059999700000000, 0.0188506100000000, 0.0216341000000000 ] - [ 0.0091502900000000, 0.0218052000000000, 0.0182929700000000 ] - [ -0.0090790300000000, -0.0216555500000000, 0.0182378800000000 ] - [ -0.0091877100000000, -0.0217223300000000, 0.0180557200000000 ] - [ 0.0091411200000000, -0.0215350900000000, 0.0182442600000000 ] - [ 0.0089679500000000, -0.0215525500000000, 0.0182702700000000 ] - [ -0.0127338900000000, 0.0190811500000000, 0.0226350100000000 ] - [ -0.0091860800000000, 0.0218632500000000, 0.0180814800000000 ] - [ -0.0416808200000000, 0.0011260500000000, 0.0353669800000000 ] - [ 0.0025515900000000, 0.0004739900000000, -0.0053792800000000 ] - [ -0.0020356000000000, -0.0008141700000000, -0.0061010900000000 ] - [ -0.0020619600000000, -0.0002856600000000, -0.0060134300000000 ] - [ 0.0032480400000000, -0.0006101100000000, -0.0050365400000000 ] - [ 0.0025337100000000, -0.0005121800000000, -0.0058186100000000 ] - [ -0.0031732800000000, -0.0006064000000000, -0.0063700000000000 ] - [ -0.0034577100000000, 0.0018238800000000, -0.0065952400000000 ] - [ 0.0004258600000000, 0.0033767500000000, -0.0101403600000000 ] - [ 0.0003393100000000, 0.0034114600000000, -0.0101905600000000 ] - [ -0.0034736200000000, -0.0027743300000000, 0.0003310500000000 ] - [ -0.0034852400000000, -0.0028187700000000, 0.0003357900000000 ] - [ 0.0033267800000000, 0.0028335300000000, 0.0005440500000000 ] - [ 0.0035132700000000, 0.0035036400000000, 0.0004104800000000 ] - [ -0.0038194500000000, 0.0033769600000000, 0.0014715100000000 ] - [ -0.0035056300000000, 0.0027756700000000, 0.0002821500000000 ] - [ 0.0019182200000000, 0.0023341500000000, 0.0001539100000000 ] - [ 0.0019799200000000, 0.0023405000000000, 0.0001284200000000 ] - [ -0.0018357000000000, -0.0025864600000000, 0.0002156300000000 ] - [ -0.0019583600000000, -0.0022290700000000, 0.0002065600000000 ] - [ 0.0026612000000000, -0.0025727400000000, -0.0004877500000000 ] - [ 0.0019793800000000, -0.0021788200000000, 0.0001943500000000 ] - [ -0.0021679900000000, 0.0021154600000000, 0.0001959700000000 ] - [ -0.0017422600000000, 0.0023809600000000, 0.0001197300000000 ] - [ -0.0078154000000000, 0.0049154800000000, -0.0057817900000000 ] - [ -0.0076804300000000, 0.0049346000000000, -0.0051666600000000 ] - [ 0.0076848800000000, -0.0048993300000000, -0.0051109000000000 ] - [ 0.0076950400000000, -0.0048591900000000, -0.0050957800000000 ] - [ -0.0075575600000000, -0.0048156100000000, -0.0050984500000000 ] - [ -0.0076063700000000, -0.0048978700000000, -0.0051527800000000 ] - [ 0.0059459700000000, 0.0085705800000000, -0.0058985400000000 ] - [ 0.0076452200000000, 0.0046761300000000, -0.0051325000000000 ] - [ 0.0023133300000000, 0.0051956700000000, -0.0074253900000000 ] - [ 0.0021385000000000, 0.0052774300000000, -0.0067211300000000 ] - [ -0.0021895200000000, -0.0055335600000000, -0.0066636800000000 ] - [ -0.0021466100000000, -0.0054209400000000, -0.0066660500000000 ] - [ 0.0021546500000000, -0.0053828800000000, -0.0067880100000000 ] - [ 0.0022360800000000, -0.0053954200000000, -0.0067261500000000 ] - [ -0.0021419800000000, 0.0054222500000000, -0.0065629700000000 ] - [ -0.0021419700000000, 0.0059174400000000, -0.0071217900000000 ] - [ -0.0002895500000000, -0.0035855100000000, -0.0102705500000000 ] - [ 0.0036709200000000, -0.0157054400000000, -0.0045479300000000 ] - [ 0.0036139100000000, -0.0028294800000000, 0.0003356700000000 ] - [ 0.0035493100000000, -0.0028263800000000, 0.0002891100000000 ] - [ -0.0003246600000000, 0.0034147600000000, -0.0101705500000000 ] - [ -0.0002592400000000, 0.0034799100000000, -0.0101777600000000 ] - [ -0.0000810100000000, -0.0039777400000000, -0.0094471100000000 ] - [ 0.0002141700000000, -0.0034459100000000, -0.0102043000000000 ] - [ -0.0034765100000000, 0.0062316000000000, 0.0060457600000000 ] - [ -0.0041786400000000, 0.0058832100000000, 0.0059110900000000 ] - [ 0.0046999100000000, -0.0056068200000000, 0.0058101000000000 ] - [ 0.0040609200000000, -0.0058642500000000, 0.0060115500000000 ] - [ -0.0037996600000000, -0.0057656100000000, 0.0057101700000000 ] - [ -0.0040022000000000, -0.0058319300000000, 0.0059710200000000 ] - [ 0.0039622500000000, 0.0058968000000000, 0.0057768700000000 ] - [ 0.0042041500000000, 0.0060418900000000, 0.0063283800000000 ] - [ 0.0067657100000000, -0.0022156800000000, -0.0142404100000000 ] - [ 0.0065987000000000, -0.0023088600000000, -0.0134979300000000 ] - [ -0.0067524700000000, 0.0023164100000000, -0.0134250400000000 ] - [ -0.0066055200000000, 0.0023871700000000, -0.0134579900000000 ] - [ 0.0064617300000000, 0.0022076900000000, -0.0135946900000000 ] - [ 0.0065653300000000, 0.0023242600000000, -0.0134673800000000 ] - [ -0.0065263200000000, -0.0020776900000000, -0.0130714800000000 ] - [ -0.0064329100000000, -0.0026230300000000, -0.0130999800000000 ] - [ 0.0116448900000000, 0.0208634600000000, 0.0239222200000000 ] - [ -0.0086096900000000, 0.0171034500000000, 0.0067944300000000 ] - [ 0.0086811800000000, -0.0170831200000000, 0.0068083100000000 ] - [ 0.0086798400000000, -0.0170497000000000, 0.0068057700000000 ] - [ -0.0088868500000000, -0.0171587200000000, 0.0073810700000000 ] - [ -0.0086046200000000, -0.0170714100000000, 0.0068523700000000 ] - [ 0.0084986200000000, 0.0168998100000000, 0.0066636000000000 ] - [ 0.0084050500000000, 0.0172185700000000, 0.0066696800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0044359300000000, -0.0079865500000000, -0.0074450100000000 ] - [ -0.0027998600000000, -0.0077307300000000, -0.0044504500000000 ] - [ 0.0028024600000000, 0.0077064200000000, -0.0043817700000000 ] - [ 0.0029184100000000, 0.0078820300000000, -0.0044276700000000 ] - [ -0.0025901800000000, 0.0075314300000000, -0.0045993900000000 ] - [ -0.0027694300000000, 0.0077527400000000, -0.0043887800000000 ] - [ 0.0018076600000000, -0.0090085600000000, -0.0043937200000000 ] - [ 0.0032763000000000, -0.0069033400000000, -0.0051225900000000 ] - [ -0.0035980900000000, -0.0434881700000000, -0.0153067600000000 ] - [ -0.0015697200000000, -0.0439088100000000, -0.0126551400000000 ] - [ 0.0017190200000000, 0.0438645000000000, -0.0123663100000000 ] - [ 0.0016904200000000, 0.0437362500000000, -0.0123384700000000 ] - [ -0.0015023100000000, 0.0438729200000000, -0.0128628900000000 ] - [ -0.0014669000000000, 0.0438538500000000, -0.0124812900000000 ] - [ 0.0003349000000000, -0.0424129900000000, -0.0127175800000000 ] - [ 0.0014008500000000, -0.0437604700000000, -0.0125845100000000 ] - [ -0.0337435700000000, -0.0058085500000000, 0.0956753700000000 ] - [ -0.0059086500000000, -0.0009766300000000, 0.0103570500000000 ] - [ 0.0059438900000000, 0.0009828900000000, 0.0102833400000000 ] - [ 0.0058663800000000, 0.0009611500000000, 0.0102681700000000 ] - [ -0.0056156100000000, 0.0009121700000000, 0.0104543700000000 ] - [ -0.0057033000000000, 0.0010268000000000, 0.0102677200000000 ] - [ 0.0055723800000000, -0.0011012600000000, 0.0100324800000000 ] - [ 0.0055877800000000, -0.0008674600000000, 0.0100340100000000 ] - [ 0.0226297200000000, -0.0083171600000000, -0.0013691500000000 ] - [ 0.0176189800000000, -0.0055974600000000, 0.0033755700000000 ] - [ -0.0175677300000000, 0.0057419000000000, 0.0031714300000000 ] - [ -0.0176277900000000, 0.0057806100000000, 0.0033028500000000 ] - [ 0.0176419400000000, 0.0056009300000000, 0.0034311100000000 ] - [ 0.0176727300000000, 0.0057750300000000, 0.0032598400000000 ] - [ -0.0155153800000000, -0.0080659200000000, 0.0007881700000000 ] - [ -0.0177036800000000, -0.0055938100000000, 0.0032422100000000 ] - [ -0.0069644700000000, 0.0034795500000000, 0.0125088600000000 ] - [ -0.0078701900000000, 0.0036397800000000, 0.0131032400000000 ] - [ 0.0080649500000000, -0.0038771300000000, 0.0126998600000000 ] - [ 0.0080899200000000, -0.0032275900000000, 0.0124325900000000 ] - [ -0.0106480000000000, -0.0034686300000000, 0.0149566300000000 ] - [ -0.0079379200000000, -0.0036573800000000, 0.0132524600000000 ] - [ 0.0084931500000000, 0.0037219500000000, 0.0125778400000000 ] - [ 0.0082830200000000, 0.0034286100000000, 0.0125208000000000 ] - [ 0.0122749200000000, 0.0244811900000000, 0.0146325300000000 ] - [ 0.0090746000000000, 0.0215042400000000, 0.0179996700000000 ] - [ -0.0091481200000000, -0.0216547400000000, 0.0180510800000000 ] - [ -0.0090404700000000, -0.0215892300000000, 0.0182317800000000 ] - [ 0.0090828900000000, -0.0217740100000000, 0.0180486300000000 ] - [ 0.0092582000000000, -0.0217588800000000, 0.0180213100000000 ] - [ -0.0055834500000000, 0.0241566200000000, 0.0137473100000000 ] - [ -0.0090392700000000, 0.0214468300000000, 0.0182084700000000 ] - [ 0.0453118900000000, -0.0000856600000000, -0.0462543400000000 ] - [ 0.0024912100000000, 0.0005831900000000, -0.0061820000000000 ] - [ -0.0030067000000000, -0.0002328200000000, -0.0054628600000000 ] - [ -0.0029844700000000, -0.0007584700000000, -0.0055504800000000 ] - [ 0.0018090400000000, -0.0004371800000000, -0.0065068600000000 ] - [ 0.0025101600000000, -0.0005336600000000, -0.0057479900000000 ] - [ -0.0018694600000000, 0.0016707500000000, -0.0051895400000000 ] - [ -0.0015838400000000, -0.0007765500000000, -0.0049663600000000 ] - [ 0.0002106100000000, 0.0034557500000000, -0.0102028300000000 ] - [ 0.0002958200000000, 0.0034208400000000, -0.0101536700000000 ] - [ -0.0035398500000000, -0.0028292500000000, 0.0002954100000000 ] - [ -0.0035284800000000, -0.0027840700000000, 0.0002939600000000 ] - [ 0.0036862700000000, 0.0027728200000000, 0.0000818100000000 ] - [ 0.0034949400000000, 0.0021029400000000, 0.0002140400000000 ] - [ -0.0031890000000000, 0.0022134000000000, -0.0008440600000000 ] - [ -0.0035081700000000, 0.0028277400000000, 0.0003455100000000 ] - [ 0.0020153600000000, 0.0022255300000000, 0.0001718900000000 ] - [ 0.0019538000000000, 0.0022200200000000, 0.0001976800000000 ] - [ -0.0021017600000000, -0.0019778700000000, 0.0001054900000000 ] - [ -0.0019753800000000, -0.0023316200000000, 0.0001177600000000 ] - [ 0.0012817500000000, -0.0019830700000000, 0.0008107700000000 ] - [ 0.0019541100000000, -0.0023793200000000, 0.0001302100000000 ] - [ -0.0017653200000000, 0.0024454600000000, 0.0001301600000000 ] - [ -0.0021875000000000, 0.0021752700000000, 0.0002066000000000 ] - [ -0.0074967800000000, 0.0048814400000000, -0.0045069500000000 ] - [ -0.0076262700000000, 0.0048615500000000, -0.0051202200000000 ] - [ 0.0076229900000000, -0.0048968700000000, -0.0051730300000000 ] - [ 0.0076133700000000, -0.0049344200000000, -0.0051885600000000 ] - [ -0.0077471700000000, -0.0049805100000000, -0.0051865900000000 ] - [ -0.0077001700000000, -0.0048973900000000, -0.0051320000000000 ] - [ 0.0093692900000000, 0.0012225100000000, -0.0043409800000000 ] - [ 0.0076610700000000, 0.0051226800000000, -0.0051528100000000 ] - [ 0.0020578100000000, 0.0055284500000000, -0.0059454100000000 ] - [ 0.0022295000000000, 0.0054493900000000, -0.0066489300000000 ] - [ -0.0021798300000000, -0.0051959900000000, -0.0067064700000000 ] - [ -0.0022214200000000, -0.0053081500000000, -0.0067026300000000 ] - [ 0.0022120000000000, -0.0053460400000000, -0.0065805200000000 ] - [ 0.0021310800000000, -0.0053331000000000, -0.0066426900000000 ] - [ -0.0022222400000000, 0.0053009500000000, -0.0068075600000000 ] - [ -0.0022359000000000, 0.0048041700000000, -0.0062466300000000 ] - [ -0.0003457700000000, -0.0032533200000000, -0.0100753400000000 ] - [ -0.0043809400000000, 0.0092916600000000, -0.0159465400000000 ] - [ 0.0034019200000000, -0.0027747500000000, 0.0002922400000000 ] - [ 0.0034655300000000, -0.0027765400000000, 0.0003386600000000 ] - [ -0.0003079200000000, 0.0034179500000000, -0.0101769400000000 ] - [ -0.0003737600000000, 0.0033552200000000, -0.0101681000000000 ] - [ 0.0007061800000000, -0.0028689100000000, -0.0108812600000000 ] - [ 0.0004181200000000, -0.0033876000000000, -0.0101374800000000 ] - [ -0.0045470600000000, 0.0054079000000000, 0.0058821800000000 ] - [ -0.0038476000000000, 0.0057607500000000, 0.0060090500000000 ] - [ 0.0033368700000000, -0.0060337000000000, 0.0061115400000000 ] - [ 0.0039656200000000, -0.0057761100000000, 0.0059093200000000 ] - [ -0.0042277200000000, -0.0058702000000000, 0.0062022100000000 ] - [ -0.0040256800000000, -0.0058093700000000, 0.0059495700000000 ] - [ 0.0040649700000000, 0.0057433500000000, 0.0061460800000000 ] - [ 0.0038247400000000, 0.0056061100000000, 0.0055971300000000 ] - [ 0.0064177600000000, -0.0024499400000000, -0.0126762300000000 ] - [ 0.0065902000000000, -0.0023574800000000, -0.0134191600000000 ] - [ -0.0064355200000000, 0.0023482600000000, -0.0134928200000000 ] - [ -0.0065838100000000, 0.0022792700000000, -0.0134588600000000 ] - [ 0.0067329400000000, 0.0024598500000000, -0.0133214700000000 ] - [ 0.0066241100000000, 0.0023421500000000, -0.0134501500000000 ] - [ -0.0066600000000000, -0.0025837700000000, -0.0138403200000000 ] - [ -0.0067520400000000, -0.0020507200000000, -0.0138106000000000 ] - [ -0.0280966700000000, 0.0133743200000000, -0.0099543000000000 ] - [ -0.0085962800000000, 0.0170202100000000, 0.0068278500000000 ] - [ 0.0085228600000000, -0.0170401400000000, 0.0068130500000000 ] - [ 0.0085245200000000, -0.0170717200000000, 0.0068145700000000 ] - [ -0.0083149000000000, -0.0169637400000000, 0.0062385600000000 ] - [ -0.0086004700000000, -0.0170526200000000, 0.0067697600000000 ] - [ 0.0087051900000000, 0.0172217400000000, 0.0069569600000000 ] - [ 0.0087968300000000, 0.0169040900000000, 0.0069472500000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010354500000000, -0.0086001500000000, -0.0038876200000000 ] - [ -0.0027786900000000, -0.0077312200000000, -0.0043438700000000 ] - [ 0.0029079300000000, 0.0077265400000000, -0.0043758000000000 ] - [ 0.0029585500000000, 0.0077965000000000, -0.0042632500000000 ] - [ 0.0010176300000000, 0.0093492700000000, -0.0062059300000000 ] - [ -0.0028259200000000, 0.0077015000000000, -0.0044662200000000 ] - [ 0.0023482000000000, -0.0078726900000000, -0.0044029000000000 ] - [ 0.0029090600000000, -0.0081834800000000, -0.0042806300000000 ] - [ -0.0018584900000000, -0.0439061400000000, -0.0120012800000000 ] - [ -0.0015352000000000, -0.0439020700000000, -0.0124413900000000 ] - [ 0.0014781800000000, 0.0439639200000000, -0.0125054200000000 ] - [ 0.0048311400000000, 0.0424277700000000, -0.0115916700000000 ] - [ -0.0009188800000000, 0.0438548900000000, -0.0122450300000000 ] - [ -0.0014047500000000, 0.0438244300000000, -0.0124580300000000 ] - [ 0.0015409900000000, -0.0439581700000000, -0.0124287700000000 ] - [ 0.0006666800000000, -0.0434391700000000, -0.0128795200000000 ] - [ -0.0046725700000000, -0.0059565000000000, 0.0052363500000000 ] - [ -0.0058787700000000, -0.0009672800000000, 0.0103288000000000 ] - [ 0.0059097700000000, 0.0014201400000000, 0.0103812700000000 ] - [ 0.0059356600000000, 0.0008931700000000, 0.0103214300000000 ] - [ -0.0054750600000000, 0.0010558300000000, 0.0103060900000000 ] - [ -0.0056343300000000, 0.0009287000000000, 0.0102753700000000 ] - [ 0.0056084700000000, -0.0010275500000000, 0.0102437100000000 ] - [ 0.0068839000000000, 0.0003232700000000, 0.0124194400000000 ] - [ -0.0506245700000000, -0.0199486600000000, 0.0177797900000000 ] - [ 0.0177491900000000, -0.0056146000000000, 0.0032568800000000 ] - [ -0.0177127100000000, 0.0057317400000000, 0.0033244100000000 ] - [ -0.0175948100000000, 0.0056112600000000, 0.0033561300000000 ] - [ 0.0178019100000000, 0.0056682400000000, 0.0033406000000000 ] - [ 0.0176893100000000, 0.0056346500000000, 0.0033263000000000 ] - [ -0.0174473900000000, -0.0061256100000000, 0.0029608500000000 ] - [ -0.0174479600000000, -0.0055656900000000, 0.0034995600000000 ] - [ -0.0075902300000000, 0.0036193000000000, 0.0131557000000000 ] - [ -0.0076346500000000, 0.0035674200000000, 0.0131062300000000 ] - [ 0.0079787000000000, -0.0037244400000000, 0.0129649200000000 ] - [ 0.0079776000000000, -0.0035633800000000, 0.0130454600000000 ] - [ -0.0065805500000000, 0.0000696200000000, 0.0169418300000000 ] - [ -0.0079966700000000, -0.0036263400000000, 0.0130891400000000 ] - [ 0.0077606500000000, 0.0035877100000000, 0.0131224600000000 ] - [ 0.0098485300000000, 0.0027980100000000, 0.0111248200000000 ] - [ 0.0091873400000000, 0.0217853000000000, 0.0181048500000000 ] - [ 0.0091240300000000, 0.0215326300000000, 0.0180947500000000 ] - [ -0.0089820200000000, -0.0217107200000000, 0.0181464600000000 ] - [ -0.0087796700000000, -0.0215522300000000, 0.0181781400000000 ] - [ 0.0093315800000000, -0.0211612000000000, 0.0187392100000000 ] - [ 0.0092538100000000, -0.0219171100000000, 0.0178518800000000 ] - [ -0.0109534700000000, 0.0227210800000000, 0.0181533000000000 ] - [ -0.0101337400000000, 0.0216300300000000, 0.0181553200000000 ] - [ 0.0114631400000000, 0.0026275600000000, -0.0056887900000000 ] - [ 0.0025462900000000, 0.0003454800000000, -0.0057419700000000 ] - [ -0.0022576000000000, -0.0010100600000000, -0.0058992000000000 ] - [ -0.0029705500000000, -0.0007765600000000, -0.0057845800000000 ] - [ 0.0020513100000000, -0.0005562200000000, -0.0058326900000000 ] - [ 0.0023532400000000, -0.0004484500000000, -0.0058447700000000 ] - [ -0.0023061100000000, 0.0009370000000000, -0.0055643700000000 ] - [ -0.0030062900000000, 0.0005815800000000, -0.0058110100000000 ] - [ -0.0000711700000000, 0.0032189500000000, -0.0101461900000000 ] - [ 0.0002606400000000, 0.0033556200000000, -0.0102311100000000 ] - [ -0.0036330800000000, -0.0028574100000000, 0.0003353200000000 ] - [ -0.0035340100000000, -0.0027916300000000, 0.0003273600000000 ] - [ 0.0035686600000000, 0.0027695200000000, 0.0002533100000000 ] - [ 0.0349330200000000, 0.0226893200000000, -0.0137780200000000 ] - [ -0.0034497800000000, 0.0031140000000000, 0.0003409900000000 ] - [ -0.0034655700000000, 0.0027698800000000, 0.0002887000000000 ] - [ 0.0017429900000000, 0.0025941500000000, 0.0002487600000000 ] - [ 0.0019302300000000, 0.0022462900000000, 0.0002268900000000 ] - [ -0.0021003300000000, -0.0022435900000000, 0.0001459300000000 ] - [ -0.0020395500000000, -0.0022717900000000, 0.0001276100000000 ] - [ 0.0153859900000000, -0.0011409800000000, -0.0090589500000000 ] - [ 0.0019979400000000, -0.0022788800000000, 0.0001792000000000 ] - [ -0.0018548200000000, 0.0023408400000000, 0.0001326500000000 ] - [ -0.0016083700000000, 0.0026292900000000, 0.0006111400000000 ] - [ -0.0061979000000000, 0.0020993000000000, 0.0001863900000000 ] - [ -0.0075950800000000, 0.0049361300000000, -0.0051416700000000 ] - [ 0.0075740500000000, -0.0049049900000000, -0.0051514200000000 ] - [ 0.0075064800000000, -0.0049643000000000, -0.0055532200000000 ] - [ -0.0082275300000000, -0.0050097000000000, -0.0051848000000000 ] - [ -0.0076986700000000, -0.0048438200000000, -0.0051416700000000 ] - [ 0.0076152800000000, 0.0057256900000000, -0.0050474400000000 ] - [ 0.0079501000000000, 0.0052237600000000, -0.0055071400000000 ] - [ 0.0017280500000000, 0.0055296700000000, -0.0066519100000000 ] - [ 0.0021835400000000, 0.0053265500000000, -0.0067476400000000 ] - [ -0.0025268700000000, -0.0058069100000000, -0.0069901100000000 ] - [ -0.0023280700000000, -0.0051639800000000, -0.0069374100000000 ] - [ 0.0020032500000000, -0.0053230100000000, -0.0066780900000000 ] - [ 0.0021120200000000, -0.0053137500000000, -0.0066603700000000 ] - [ -0.0023073000000000, 0.0054725900000000, -0.0066831500000000 ] - [ -0.0020516800000000, 0.0051341200000000, -0.0069746600000000 ] - [ -0.0002411000000000, -0.0033405200000000, -0.0101002100000000 ] - [ -0.0002083800000000, -0.0038933000000000, -0.0101916500000000 ] - [ 0.0034623100000000, -0.0028330000000000, 0.0003225300000000 ] - [ 0.0033853600000000, -0.0023451500000000, 0.0005182900000000 ] - [ -0.0004807300000000, 0.0034066600000000, -0.0101951100000000 ] - [ -0.0003822400000000, 0.0034023800000000, -0.0101494600000000 ] - [ 0.0007242500000000, -0.0039041800000000, -0.0102146000000000 ] - [ 0.0003974900000000, -0.0034584800000000, -0.0101596800000000 ] - [ -0.0035751700000000, 0.0056654400000000, 0.0055790500000000 ] - [ -0.0040173400000000, 0.0057864700000000, 0.0059506500000000 ] - [ 0.0040215000000000, -0.0060411900000000, 0.0059668300000000 ] - [ 0.0044667300000000, -0.0060825500000000, 0.0059591400000000 ] - [ -0.0041495600000000, -0.0058693000000000, 0.0059920900000000 ] - [ -0.0040661400000000, -0.0058143600000000, 0.0059785700000000 ] - [ 0.0039920800000000, 0.0058714200000000, 0.0059266300000000 ] - [ 0.0051461200000000, 0.0058330500000000, 0.0062181500000000 ] - [ 0.0064380800000000, -0.0023896400000000, -0.0137200900000000 ] - [ 0.0065263200000000, -0.0023500400000000, -0.0134538100000000 ] - [ -0.0067058900000000, 0.0023355500000000, -0.0134509700000000 ] - [ -0.0065938600000000, 0.0022360000000000, -0.0134531100000000 ] - [ 0.0067892400000000, 0.0024053500000000, -0.0134459400000000 ] - [ 0.0066896300000000, 0.0023496400000000, -0.0134681200000000 ] - [ -0.0064762200000000, -0.0022794800000000, -0.0133495000000000 ] - [ -0.0069429900000000, -0.0068859400000000, -0.0075450200000000 ] - [ -0.0074608100000000, 0.0161267900000000, 0.0061744800000000 ] - [ -0.0086287300000000, 0.0170569900000000, 0.0067748000000000 ] - [ 0.0084726300000000, -0.0170566500000000, 0.0068094000000000 ] - [ 0.0084953900000000, -0.0170936800000000, 0.0067550200000000 ] - [ -0.0088347800000000, -0.0169568400000000, 0.0069759700000000 ] - [ -0.0085847200000000, -0.0170535000000000, 0.0068073800000000 ] - [ 0.0086743300000000, 0.0170056600000000, 0.0068226200000000 ] - [ 0.0087890200000000, 0.0170366700000000, 0.0068396200000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0045003900000000, -0.0068994800000000, -0.0048977300000000 ] - [ -0.0027913800000000, -0.0077539400000000, -0.0044527800000000 ] - [ 0.0026627000000000, 0.0077571900000000, -0.0044218000000000 ] - [ 0.0026093100000000, 0.0076878500000000, -0.0045342700000000 ] - [ -0.0066536200000000, 0.0060913600000000, -0.0025647600000000 ] - [ -0.0027433400000000, 0.0077820200000000, -0.0043307900000000 ] - [ 0.0032216300000000, -0.0076133000000000, -0.0043950600000000 ] - [ 0.0026569800000000, -0.0072942000000000, -0.0045129700000000 ] - [ -0.0011373000000000, -0.0437842100000000, -0.0129460300000000 ] - [ -0.0014632000000000, -0.0437887200000000, -0.0125069900000000 ] - [ 0.0015175200000000, 0.0437255900000000, -0.0124427200000000 ] - [ -0.0018710800000000, 0.0452765800000000, -0.0133662100000000 ] - [ -0.0020767600000000, 0.0438341800000000, -0.0127015000000000 ] - [ -0.0015925500000000, 0.0438640800000000, -0.0124907200000000 ] - [ 0.0014568700000000, -0.0437316800000000, -0.0125198700000000 ] - [ 0.0023597900000000, -0.0441907400000000, -0.0120807900000000 ] - [ -0.0068593400000000, 0.0039525300000000, 0.0153284600000000 ] - [ -0.0056708000000000, -0.0009973900000000, 0.0103062400000000 ] - [ 0.0056396200000000, 0.0005395700000000, 0.0102545100000000 ] - [ 0.0056178200000000, 0.0010699500000000, 0.0103156700000000 ] - [ -0.0060756900000000, 0.0009083500000000, 0.0103304600000000 ] - [ -0.0059146200000000, 0.0010353200000000, 0.0103601200000000 ] - [ 0.0059401900000000, -0.0009377200000000, 0.0103914800000000 ] - [ 0.0046632200000000, -0.0022754700000000, 0.0082256700000000 ] - [ 0.0854446300000000, 0.0073756600000000, -0.0113456900000000 ] - [ 0.0175086400000000, -0.0057798100000000, 0.0033978600000000 ] - [ -0.0175458000000000, 0.0056673500000000, 0.0033300500000000 ] - [ -0.0176623900000000, 0.0057896400000000, 0.0032947900000000 ] - [ 0.0174577300000000, 0.0057292300000000, 0.0033115300000000 ] - [ 0.0175696300000000, 0.0057650700000000, 0.0033281100000000 ] - [ -0.0178107300000000, -0.0052774000000000, 0.0036934900000000 ] - [ -0.0178114700000000, -0.0058354400000000, 0.0031558000000000 ] - [ -0.0080870100000000, 0.0035151000000000, 0.0129968700000000 ] - [ -0.0080381100000000, 0.0035664000000000, 0.0130434600000000 ] - [ 0.0076950900000000, -0.0034111800000000, 0.0131849800000000 ] - [ 0.0076964000000000, -0.0035705600000000, 0.0131037700000000 ] - [ -0.0091265300000000, -0.0072502400000000, 0.0091438600000000 ] - [ -0.0076776500000000, -0.0035087000000000, 0.0130608800000000 ] - [ 0.0079132900000000, 0.0035464200000000, 0.0130276700000000 ] - [ 0.0058232100000000, 0.0043294100000000, 0.0150302400000000 ] - [ 0.0090386800000000, 0.0215267900000000, 0.0181851700000000 ] - [ 0.0091020100000000, 0.0217761700000000, 0.0181960100000000 ] - [ -0.0092436400000000, -0.0215998900000000, 0.0181440100000000 ] - [ -0.0094470500000000, -0.0217574600000000, 0.0181133000000000 ] - [ 0.0088940400000000, -0.0221526600000000, 0.0175496000000000 ] - [ 0.0089733400000000, -0.0213931300000000, 0.0184380300000000 ] - [ -0.0072609500000000, 0.0206047800000000, 0.0181442000000000 ] - [ -0.0080919000000000, 0.0216714600000000, 0.0181321900000000 ] - [ -0.0064127600000000, -0.0012405100000000, -0.0056273200000000 ] - [ 0.0024966700000000, 0.0007109200000000, -0.0058257200000000 ] - [ -0.0027922200000000, -0.0000325900000000, -0.0056633100000000 ] - [ -0.0020891800000000, -0.0002654600000000, -0.0057683200000000 ] - [ 0.0029943600000000, -0.0004916100000000, -0.0057347200000000 ] - [ 0.0026891600000000, -0.0005983600000000, -0.0057206600000000 ] - [ -0.0027377600000000, 0.0001176600000000, -0.0059973300000000 ] - [ -0.0020350800000000, 0.0004715900000000, -0.0057511000000000 ] - [ 0.0007006800000000, 0.0036146700000000, -0.0102015500000000 ] - [ 0.0003728500000000, 0.0034764900000000, -0.0101125800000000 ] - [ -0.0033814600000000, -0.0027468100000000, 0.0002926900000000 ] - [ -0.0034807100000000, -0.0028114400000000, 0.0003002300000000 ] - [ 0.0034454700000000, 0.0028340200000000, 0.0003747000000000 ] - [ -0.0268841800000000, -0.0162590100000000, 0.0138400500000000 ] - [ -0.0035646800000000, 0.0024894200000000, 0.0002899800000000 ] - [ -0.0035483100000000, 0.0028329400000000, 0.0003390300000000 ] - [ 0.0021898400000000, 0.0019712400000000, 0.0000777100000000 ] - [ 0.0020038400000000, 0.0023138100000000, 0.0000994500000000 ] - [ -0.0018331200000000, -0.0023171000000000, 0.0001794800000000 ] - [ -0.0018924200000000, -0.0022886600000000, 0.0001979400000000 ] - [ -0.0121045700000000, -0.0033971400000000, 0.0099380000000000 ] - [ 0.0019341300000000, -0.0022803200000000, 0.0001454200000000 ] - [ -0.0020784400000000, 0.0022207800000000, 0.0001922900000000 ] - [ -0.0023245300000000, 0.0019280900000000, -0.0002810100000000 ] - [ -0.0090940500000000, 0.0076461800000000, -0.0103178800000000 ] - [ -0.0077101800000000, 0.0048599400000000, -0.0051437900000000 ] - [ 0.0077327700000000, -0.0048903100000000, -0.0051322600000000 ] - [ 0.0078012300000000, -0.0048311800000000, -0.0047265700000000 ] - [ -0.0070733800000000, -0.0047855000000000, -0.0051005400000000 ] - [ -0.0076084500000000, -0.0049509500000000, -0.0051430400000000 ] - [ 0.0076903200000000, 0.0040750600000000, -0.0052397800000000 ] - [ 0.0073575900000000, 0.0045757600000000, -0.0047842400000000 ] - [ 0.0026448000000000, 0.0052066200000000, -0.0067255600000000 ] - [ 0.0021872600000000, 0.0054037500000000, -0.0066234300000000 ] - [ -0.0018382500000000, -0.0049163900000000, -0.0063795500000000 ] - [ -0.0020419400000000, -0.0055639500000000, -0.0064318600000000 ] - [ 0.0023628800000000, -0.0054079900000000, -0.0066927200000000 ] - [ 0.0022560800000000, -0.0054152900000000, -0.0067093200000000 ] - [ -0.0020616900000000, 0.0052550200000000, -0.0066866000000000 ] - [ -0.0023099900000000, 0.0055911000000000, -0.0064019300000000 ] - [ -0.0003915900000000, -0.0034947600000000, -0.0102433200000000 ] - [ -0.0004252700000000, -0.0029465700000000, -0.0101525800000000 ] - [ 0.0035522700000000, -0.0027702600000000, 0.0003055900000000 ] - [ 0.0036294100000000, -0.0032634000000000, 0.0001071700000000 ] - [ -0.0001527900000000, 0.0034278000000000, -0.0101508400000000 ] - [ -0.0002522700000000, 0.0034322200000000, -0.0101959800000000 ] - [ -0.0000873600000000, -0.0029358800000000, -0.0101277200000000 ] - [ 0.0002372100000000, -0.0033733400000000, -0.0101820900000000 ] - [ -0.0044530100000000, 0.0059783300000000, 0.0063480600000000 ] - [ -0.0040083300000000, 0.0058556600000000, 0.0059701700000000 ] - [ 0.0040075000000000, -0.0055973400000000, 0.0059548600000000 ] - [ 0.0035560600000000, -0.0055514300000000, 0.0059588000000000 ] - [ -0.0038760800000000, -0.0057713200000000, 0.0059279200000000 ] - [ -0.0039605200000000, -0.0058262800000000, 0.0059421000000000 ] - [ 0.0040340000000000, 0.0057709400000000, 0.0059933700000000 ] - [ 0.0029003900000000, 0.0058097600000000, 0.0057077400000000 ] - [ 0.0067496400000000, -0.0022764800000000, -0.0132008100000000 ] - [ 0.0066627300000000, -0.0023155200000000, -0.0134631700000000 ] - [ -0.0064833000000000, 0.0023314200000000, -0.0134662000000000 ] - [ -0.0065957300000000, 0.0024291900000000, -0.0134637800000000 ] - [ 0.0063960700000000, 0.0022552200000000, -0.0134642300000000 ] - [ 0.0064993600000000, 0.0023168000000000, -0.0134485700000000 ] - [ -0.0067123800000000, -0.0023894000000000, -0.0135667400000000 ] - [ -0.0061848400000000, 0.0022963400000000, -0.0194434300000000 ] - [ -0.0097324600000000, 0.0179896900000000, 0.0074403100000000 ] - [ -0.0085763500000000, 0.0170650000000000, 0.0068473500000000 ] - [ 0.0087324700000000, -0.0170657100000000, 0.0068124400000000 ] - [ 0.0087090200000000, -0.0170295600000000, 0.0068665500000000 ] - [ -0.0083736900000000, -0.0171703800000000, 0.0066392500000000 ] - [ -0.0086209600000000, -0.0170708900000000, 0.0068146500000000 ] - [ 0.0085310900000000, 0.0171166800000000, 0.0068000000000000 ] - [ 0.0084181000000000, 0.0170842600000000, 0.0067810500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0038540700000000, -0.0075280300000000, -0.0043303600000000 ] - [ -0.0028132500000000, -0.0076679300000000, -0.0044343500000000 ] - [ 0.0027481100000000, 0.0077992000000000, -0.0043987700000000 ] - [ 0.0027062900000000, 0.0076331800000000, -0.0044654200000000 ] - [ -0.0006497800000000, 0.0087607500000000, -0.0047551400000000 ] - [ -0.0029637200000000, 0.0079410100000000, -0.0043716500000000 ] - [ 0.0026394600000000, -0.0075452900000000, -0.0043901700000000 ] - [ 0.0025724800000000, -0.0071087300000000, -0.0054893400000000 ] - [ -0.0013685700000000, -0.0441083300000000, -0.0133386100000000 ] - [ -0.0015875900000000, -0.0434053600000000, -0.0123116500000000 ] - [ 0.0018127500000000, 0.0440345300000000, -0.0124057200000000 ] - [ -0.0010707100000000, 0.0445862200000000, -0.0131090800000000 ] - [ -0.0015471600000000, 0.0437986500000000, -0.0125122600000000 ] - [ -0.0015211200000000, 0.0439353600000000, -0.0125013600000000 ] - [ 0.0013213100000000, -0.0436306100000000, -0.0124027900000000 ] - [ 0.0021649900000000, -0.0444194600000000, -0.0133418100000000 ] - [ -0.0073905100000000, 0.0001230100000000, 0.0129511900000000 ] - [ -0.0056339400000000, -0.0007085300000000, 0.0102125400000000 ] - [ 0.0059686900000000, 0.0013077200000000, 0.0103606100000000 ] - [ 0.0056436300000000, 0.0008905400000000, 0.0103982400000000 ] - [ -0.0058020600000000, 0.0007524500000000, 0.0102187400000000 ] - [ -0.0057819700000000, 0.0012006900000000, 0.0103936400000000 ] - [ 0.0055934600000000, -0.0008518400000000, 0.0102117100000000 ] - [ 0.0077208400000000, -0.0001728600000000, 0.0126682000000000 ] - [ 0.0038955200000000, -0.1151433800000000, -0.0266959500000000 ] - [ 0.0177132700000000, -0.0033493800000000, 0.0034255100000000 ] - [ -0.0175983900000000, 0.0059563100000000, 0.0032470800000000 ] - [ -0.0177195200000000, 0.0054263900000000, 0.0034877700000000 ] - [ 0.0176608400000000, 0.0056563200000000, 0.0034813200000000 ] - [ 0.0176959900000000, 0.0058608900000000, 0.0033251100000000 ] - [ -0.0177640200000000, -0.0054774200000000, 0.0035317800000000 ] - [ -0.0172059000000000, -0.0054773000000000, 0.0037191800000000 ] - [ -0.0079183200000000, 0.0034368900000000, 0.0130199300000000 ] - [ -0.0077761500000000, 0.0037446700000000, 0.0131351100000000 ] - [ 0.0077590800000000, -0.0034660200000000, 0.0131370300000000 ] - [ 0.0080452000000000, -0.0037162000000000, 0.0130970000000000 ] - [ -0.0065130500000000, -0.0028987200000000, 0.0155797200000000 ] - [ -0.0077465300000000, -0.0032067100000000, 0.0128073500000000 ] - [ 0.0080738100000000, 0.0038409600000000, 0.0129798800000000 ] - [ 0.0064785000000000, 0.0053325200000000, 0.0151939700000000 ] - [ 0.0091630700000000, 0.0212402700000000, 0.0184232700000000 ] - [ 0.0090938500000000, 0.0219082700000000, 0.0180257400000000 ] - [ -0.0091240400000000, -0.0214232800000000, 0.0182263600000000 ] - [ -0.0091971200000000, -0.0219261800000000, 0.0181396700000000 ] - [ 0.0093633300000000, -0.0212666000000000, 0.0185240100000000 ] - [ 0.0088532200000000, -0.0215291700000000, 0.0184324900000000 ] - [ -0.0081947100000000, 0.0322758600000000, 0.0196649600000000 ] - [ -0.0092850000000000, 0.0295496400000000, 0.0186528900000000 ] - [ 0.0043772000000000, 0.0600533500000000, 0.0324752400000000 ] - [ 0.0022388800000000, -0.0010379400000000, -0.0042141500000000 ] - [ -0.0026955300000000, -0.0009567600000000, -0.0056452400000000 ] - [ -0.0014871900000000, 0.0000480600000000, -0.0063066000000000 ] - [ 0.0025284300000000, -0.0002740500000000, -0.0056655200000000 ] - [ 0.0024979900000000, -0.0007269100000000, -0.0058078200000000 ] - [ -0.0023353000000000, 0.0002036500000000, -0.0056493000000000 ] - [ -0.0038203900000000, 0.0012913200000000, -0.0063575000000000 ] - [ 0.0002165200000000, 0.0036615900000000, -0.0103498300000000 ] - [ 0.0003200000000000, 0.0032266600000000, -0.0101572300000000 ] - [ -0.0035297100000000, -0.0026937300000000, 0.0003657600000000 ] - [ -0.0034922500000000, -0.0029093100000000, 0.0003299600000000 ] - [ 0.0035701000000000, 0.0023871900000000, 0.0003022700000000 ] - [ 0.0252462600000000, 0.0168430100000000, -0.0051412400000000 ] - [ -0.0034057300000000, 0.0028270400000000, 0.0002553800000000 ] - [ -0.0035180900000000, 0.0026097000000000, 0.0002999900000000 ] - [ 0.0020194800000000, 0.0022028300000000, 0.0002197500000000 ] - [ 0.0019367200000000, 0.0022605500000000, 0.0001442300000000 ] - [ -0.0018953600000000, -0.0022678400000000, 0.0002205900000000 ] - [ -0.0020889800000000, -0.0023695400000000, 0.0000746400000000 ] - [ 0.0009054800000000, -0.0040386800000000, 0.0014411100000000 ] - [ 0.0019754900000000, -0.0024728700000000, 0.0001362200000000 ] - [ -0.0019873900000000, 0.0020266200000000, 0.0000190900000000 ] - [ -0.0020783400000000, 0.0024596000000000, -0.0005109900000000 ] - [ -0.0094823800000000, 0.0057437500000000, -0.0067364900000000 ] - [ -0.0076448300000000, 0.0047659800000000, -0.0050935100000000 ] - [ 0.0076193200000000, -0.0050323700000000, -0.0051995700000000 ] - [ 0.0076705100000000, -0.0046922100000000, -0.0047992600000000 ] - [ -0.0079353400000000, -0.0049663700000000, -0.0051189200000000 ] - [ -0.0076060100000000, -0.0049019700000000, -0.0051787600000000 ] - [ 0.0078153900000000, 0.0046877500000000, -0.0051917100000000 ] - [ 0.0080382500000000, 0.0053844400000000, -0.0057348900000000 ] - [ 0.0024592200000000, 0.0066484700000000, -0.0071084200000000 ] - [ 0.0023031400000000, 0.0053729800000000, -0.0072270800000000 ] - [ -0.0024377700000000, -0.0054539100000000, -0.0068802400000000 ] - [ -0.0018574400000000, -0.0056752900000000, -0.0062049900000000 ] - [ 0.0022359600000000, -0.0052429000000000, -0.0066911600000000 ] - [ 0.0021734000000000, -0.0054334500000000, -0.0066771200000000 ] - [ -0.0021078300000000, 0.0052062800000000, -0.0067190700000000 ] - [ -0.0020910700000000, 0.0055675200000000, -0.0067496100000000 ] - [ -0.0003339400000000, -0.0036931000000000, -0.0101803100000000 ] - [ -0.0003520600000000, -0.0032545400000000, -0.0104439900000000 ] - [ 0.0033768000000000, -0.0027983500000000, 0.0003074000000000 ] - [ 0.0035062500000000, -0.0031129800000000, 0.0001424500000000 ] - [ -0.0004253000000000, 0.0034492000000000, -0.0100669900000000 ] - [ -0.0002341600000000, 0.0034001800000000, -0.0102234800000000 ] - [ 0.0004377000000000, -0.0026245800000000, -0.0099575900000000 ] - [ 0.0000003200000000, -0.0035095000000000, -0.0101668400000000 ] - [ -0.0039107700000000, 0.0057033000000000, 0.0055642600000000 ] - [ -0.0038318000000000, 0.0056229300000000, 0.0057402400000000 ] - [ 0.0034236500000000, -0.0061180500000000, 0.0060016300000000 ] - [ 0.0039771400000000, -0.0054572000000000, 0.0061225100000000 ] - [ -0.0040320200000000, -0.0056766300000000, 0.0059576900000000 ] - [ -0.0039967400000000, -0.0058988500000000, 0.0059510400000000 ] - [ 0.0040591300000000, 0.0056694100000000, 0.0059865100000000 ] - [ 0.0044223300000000, 0.0058763700000000, 0.0060931900000000 ] - [ 0.0066259900000000, -0.0022532300000000, -0.0134459300000000 ] - [ 0.0065629300000000, -0.0024606900000000, -0.0134454300000000 ] - [ -0.0064917500000000, 0.0022756800000000, -0.0134554000000000 ] - [ -0.0067465900000000, 0.0024245600000000, -0.0135336800000000 ] - [ 0.0065204400000000, 0.0025783200000000, -0.0133992100000000 ] - [ 0.0066498700000000, 0.0021852800000000, -0.0134795700000000 ] - [ -0.0069367600000000, -0.0033197400000000, -0.0139374300000000 ] - [ -0.0135511100000000, 0.0058055100000000, -0.0231720400000000 ] - [ -0.0086502100000000, 0.0169993000000000, 0.0070014900000000 ] - [ -0.0086395700000000, 0.0169428700000000, 0.0068011200000000 ] - [ 0.0085828200000000, -0.0170689000000000, 0.0068303600000000 ] - [ 0.0086301000000000, -0.0170321300000000, 0.0068262400000000 ] - [ -0.0087090100000000, -0.0169646800000000, 0.0068047300000000 ] - [ -0.0085126900000000, -0.0171704900000000, 0.0067870700000000 ] - [ 0.0086390000000000, 0.0168878700000000, 0.0067575900000000 ] - [ 0.0086287100000000, 0.0172956700000000, 0.0066467800000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017198300000000, -0.0079515500000000, -0.0044762500000000 ] - [ -0.0027568800000000, -0.0078189100000000, -0.0043632800000000 ] - [ 0.0028218000000000, 0.0076847400000000, -0.0043992900000000 ] - [ 0.0028639500000000, 0.0078501200000000, -0.0043336900000000 ] - [ -0.0049196400000000, 0.0067178800000000, -0.0040504100000000 ] - [ -0.0026065300000000, 0.0075429400000000, -0.0044258400000000 ] - [ 0.0029311100000000, -0.0079341000000000, -0.0044054300000000 ] - [ 0.0029917700000000, -0.0083710400000000, -0.0033223600000000 ] - [ -0.0016238300000000, -0.0435668000000000, -0.0116264200000000 ] - [ -0.0014098100000000, -0.0442821600000000, -0.0126346800000000 ] - [ 0.0011849500000000, 0.0436573400000000, -0.0125455500000000 ] - [ 0.0040675400000000, 0.0431008600000000, -0.0118443100000000 ] - [ -0.0014523900000000, 0.0438907700000000, -0.0124388500000000 ] - [ -0.0014761900000000, 0.0437538300000000, -0.0124471900000000 ] - [ 0.0016767200000000, -0.0440584800000000, -0.0125468600000000 ] - [ 0.0008788600000000, -0.0432575200000000, -0.0116166800000000 ] - [ -0.0041264500000000, -0.0021093000000000, 0.0076345300000000 ] - [ -0.0059139300000000, -0.0012569800000000, 0.0104203200000000 ] - [ 0.0055799100000000, 0.0006558200000000, 0.0102760200000000 ] - [ 0.0059068800000000, 0.0010727000000000, 0.0102384200000000 ] - [ -0.0057496200000000, 0.0012116800000000, 0.0104185400000000 ] - [ -0.0057676700000000, 0.0007630300000000, 0.0102428100000000 ] - [ 0.0059578600000000, -0.0011130200000000, 0.0104252200000000 ] - [ 0.0038295200000000, -0.0018138300000000, 0.0079702900000000 ] - [ 0.0312065900000000, 0.1055590600000000, 0.0358745900000000 ] - [ 0.0175468100000000, -0.0080527300000000, 0.0032260300000000 ] - [ -0.0176615300000000, 0.0054434700000000, 0.0034076900000000 ] - [ -0.0175397300000000, 0.0059743600000000, 0.0031659600000000 ] - [ 0.0175980900000000, 0.0057434200000000, 0.0031732200000000 ] - [ 0.0175641100000000, 0.0055395500000000, 0.0033302600000000 ] - [ -0.0174927900000000, -0.0059238400000000, 0.0031214400000000 ] - [ -0.0180526600000000, -0.0059235200000000, 0.0029354800000000 ] - [ -0.0077557100000000, 0.0036960100000000, 0.0131306100000000 ] - [ -0.0078966900000000, 0.0033890900000000, 0.0130156400000000 ] - [ 0.0079160700000000, -0.0036680100000000, 0.0130135200000000 ] - [ 0.0076301500000000, -0.0034179800000000, 0.0130535000000000 ] - [ -0.0091846900000000, -0.0042659400000000, 0.0105188600000000 ] - [ -0.0079287500000000, -0.0039285200000000, 0.0133401600000000 ] - [ 0.0075975400000000, 0.0032924400000000, 0.0131734300000000 ] - [ 0.0092039900000000, 0.0017898100000000, 0.0109495100000000 ] - [ 0.0090649400000000, 0.0220692400000000, 0.0178665700000000 ] - [ 0.0091337000000000, 0.0214021500000000, 0.0182649100000000 ] - [ -0.0091023300000000, -0.0218867500000000, 0.0180643200000000 ] - [ -0.0090278100000000, -0.0213842900000000, 0.0181516100000000 ] - [ 0.0088633200000000, -0.0220419900000000, 0.0177681100000000 ] - [ 0.0093737300000000, -0.0217829000000000, 0.0178563500000000 ] - [ -0.0100483300000000, 0.0107485300000000, 0.0166057800000000 ] - [ -0.0089370400000000, 0.0138590800000000, 0.0176614000000000 ] - [ 0.0005149300000000, -0.0610378300000000, -0.0459412500000000 ] - [ 0.0028073600000000, 0.0020993100000000, -0.0073362100000000 ] - [ -0.0023483400000000, -0.0000897400000000, -0.0059200400000000 ] - [ -0.0035650400000000, -0.0010929600000000, -0.0052547700000000 ] - [ 0.0025149900000000, -0.0007719800000000, -0.0059014600000000 ] - [ 0.0025436800000000, -0.0003197400000000, -0.0057580200000000 ] - [ -0.0027126900000000, 0.0008488700000000, -0.0059142600000000 ] - [ -0.0012263700000000, -0.0002375100000000, -0.0052031300000000 ] - [ 0.0004163200000000, 0.0031698100000000, -0.0099946700000000 ] - [ 0.0003137300000000, 0.0036046900000000, -0.0101866900000000 ] - [ -0.0034845600000000, -0.0029092400000000, 0.0002618000000000 ] - [ -0.0035218100000000, -0.0026942700000000, 0.0002978800000000 ] - [ 0.0034375200000000, 0.0032226600000000, 0.0003284200000000 ] - [ -0.0177521700000000, -0.0111185300000000, 0.0056043500000000 ] - [ -0.0036070400000000, 0.0027707400000000, 0.0003823900000000 ] - [ -0.0034956300000000, 0.0029934000000000, 0.0003282000000000 ] - [ 0.0019152300000000, 0.0023555400000000, 0.0001057200000000 ] - [ 0.0019966900000000, 0.0023001700000000, 0.0001808300000000 ] - [ -0.0020381700000000, -0.0022927300000000, 0.0001050700000000 ] - [ -0.0018448000000000, -0.0021909900000000, 0.0002511700000000 ] - [ 0.0030609900000000, -0.0005291700000000, -0.0011316000000000 ] - [ 0.0019594700000000, -0.0020857300000000, 0.0001872800000000 ] - [ -0.0019462200000000, 0.0025349400000000, 0.0003066700000000 ] - [ -0.0018534900000000, 0.0020947000000000, 0.0008392100000000 ] - [ -0.0057829700000000, 0.0040706400000000, -0.0034973300000000 ] - [ -0.0076626600000000, 0.0050291800000000, -0.0051943800000000 ] - [ 0.0076887900000000, -0.0047627600000000, -0.0050833900000000 ] - [ 0.0076348100000000, -0.0051035100000000, -0.0054850700000000 ] - [ -0.0073716600000000, -0.0048290000000000, -0.0051667200000000 ] - [ -0.0077012300000000, -0.0048927900000000, -0.0051060500000000 ] - [ 0.0074917300000000, 0.0051111300000000, -0.0050963500000000 ] - [ 0.0072734100000000, 0.0044144300000000, -0.0045551500000000 ] - [ 0.0019061600000000, 0.0040670200000000, -0.0062571600000000 ] - [ 0.0020663500000000, 0.0053537400000000, -0.0061461300000000 ] - [ -0.0019314600000000, -0.0052723600000000, -0.0064925800000000 ] - [ -0.0025127800000000, -0.0050523400000000, -0.0071645900000000 ] - [ 0.0021326200000000, -0.0054861500000000, -0.0066785900000000 ] - [ 0.0021952700000000, -0.0052960200000000, -0.0066925700000000 ] - [ -0.0022609800000000, 0.0055205100000000, -0.0066505200000000 ] - [ -0.0022751900000000, 0.0051606600000000, -0.0066205200000000 ] - [ -0.0003001500000000, -0.0031441100000000, -0.0101639200000000 ] - [ -0.0002837000000000, -0.0035850000000000, -0.0098895000000000 ] - [ 0.0036388800000000, -0.0028053200000000, 0.0003208100000000 ] - [ 0.0035061400000000, -0.0024901200000000, 0.0004859100000000 ] - [ -0.0002079200000000, 0.0033848600000000, -0.0102778100000000 ] - [ -0.0003998200000000, 0.0034343600000000, -0.0101218800000000 ] - [ 0.0001939000000000, -0.0042214400000000, -0.0103875800000000 ] - [ 0.0006329800000000, -0.0033199900000000, -0.0101744200000000 ] - [ -0.0041222600000000, 0.0059364800000000, 0.0063603500000000 ] - [ -0.0041945200000000, 0.0060205800000000, 0.0061768000000000 ] - [ 0.0046147900000000, -0.0055204100000000, 0.0059168700000000 ] - [ 0.0040449000000000, -0.0061755700000000, 0.0058012600000000 ] - [ -0.0039941800000000, -0.0059631500000000, 0.0059630300000000 ] - [ -0.0040306200000000, -0.0057420700000000, 0.0059687700000000 ] - [ 0.0039659100000000, 0.0059724200000000, 0.0059326500000000 ] - [ 0.0035995300000000, 0.0057627200000000, 0.0058276800000000 ] - [ 0.0065633200000000, -0.0024128000000000, -0.0134689900000000 ] - [ 0.0066263300000000, -0.0022055300000000, -0.0134714100000000 ] - [ -0.0066973500000000, 0.0023904400000000, -0.0134620700000000 ] - [ -0.0064461100000000, 0.0022441100000000, -0.0133834600000000 ] - [ 0.0066668000000000, 0.0020873300000000, -0.0135180700000000 ] - [ 0.0065399900000000, 0.0024812100000000, -0.0134380600000000 ] - [ -0.0062454700000000, -0.0013466900000000, -0.0129668600000000 ] - [ 0.0000821800000000, -0.0101453500000000, -0.0041109600000000 ] - [ -0.0085580800000000, 0.0171260000000000, 0.0066186600000000 ] - [ -0.0085667100000000, 0.0171818500000000, 0.0068206300000000 ] - [ 0.0086228700000000, -0.0170542900000000, 0.0067909200000000 ] - [ 0.0085751200000000, -0.0170913200000000, 0.0067947000000000 ] - [ -0.0084897300000000, -0.0171608400000000, 0.0068167600000000 ] - [ -0.0086931400000000, -0.0169542500000000, 0.0068349200000000 ] - [ 0.0085662700000000, 0.0172338500000000, 0.0068636000000000 ] - [ 0.0085759500000000, 0.0168274900000000, 0.0069728100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0013423900000000, -0.0084653100000000, -0.0039991400000000 ] - [ -0.0027555200000000, -0.0077565500000000, -0.0044073100000000 ] - [ 0.0027927000000000, 0.0077584700000000, -0.0044030200000000 ] - [ 0.0029060000000000, 0.0076862600000000, -0.0044278600000000 ] - [ -0.0045132400000000, 0.0076339300000000, -0.0035614200000000 ] - [ -0.0028679100000000, 0.0077706000000000, -0.0044478300000000 ] - [ 0.0027650100000000, -0.0074550100000000, -0.0043922600000000 ] - [ 0.0025194300000000, -0.0085304700000000, -0.0025568600000000 ] - [ -0.0021335400000000, -0.0447033100000000, -0.0087507900000000 ] - [ -0.0014674400000000, -0.0439569400000000, -0.0122754900000000 ] - [ 0.0014976100000000, 0.0438940500000000, -0.0125845900000000 ] - [ 0.0031646900000000, 0.0433007600000000, -0.0124876900000000 ] - [ -0.0013364100000000, 0.0437098200000000, -0.0122334400000000 ] - [ -0.0014855600000000, 0.0438722800000000, -0.0124821600000000 ] - [ 0.0013921200000000, -0.0436894100000000, -0.0126607300000000 ] - [ 0.0024248400000000, -0.0439557100000000, -0.0133392500000000 ] - [ -0.0085568900000000, 0.0043730400000000, 0.0150157600000000 ] - [ -0.0057560200000000, -0.0008652300000000, 0.0102695000000000 ] - [ 0.0058298200000000, 0.0010416800000000, 0.0104747400000000 ] - [ 0.0056708900000000, 0.0009289800000000, 0.0103428000000000 ] - [ -0.0056913900000000, 0.0009626900000000, 0.0102134500000000 ] - [ -0.0058026600000000, 0.0010471100000000, 0.0103857100000000 ] - [ 0.0058837100000000, -0.0009695300000000, 0.0104027400000000 ] - [ 0.0083404400000000, 0.0008952900000000, 0.0128544700000000 ] - [ 0.0322616200000000, -0.0363769800000000, -0.0726660300000000 ] - [ 0.0175588100000000, -0.0056027400000000, 0.0033912400000000 ] - [ -0.0176276500000000, 0.0057801700000000, 0.0034457700000000 ] - [ -0.0176612300000000, 0.0055398800000000, 0.0033662800000000 ] - [ 0.0176452600000000, 0.0055458900000000, 0.0031644900000000 ] - [ 0.0176295800000000, 0.0057027500000000, 0.0033674900000000 ] - [ -0.0178009200000000, -0.0053110500000000, 0.0038245800000000 ] - [ -0.0172624800000000, -0.0054943500000000, 0.0038295100000000 ] - [ -0.0079021800000000, 0.0034995600000000, 0.0129716600000000 ] - [ -0.0077868000000000, 0.0036878300000000, 0.0131232900000000 ] - [ 0.0077839000000000, -0.0034617300000000, 0.0131273700000000 ] - [ 0.0079918300000000, -0.0036655400000000, 0.0131011800000000 ] - [ -0.0053050200000000, -0.0000308200000000, 0.0162515300000000 ] - [ -0.0079383400000000, -0.0035495200000000, 0.0129957100000000 ] - [ 0.0076298800000000, 0.0035243500000000, 0.0131317600000000 ] - [ 0.0052975200000000, 0.0056558400000000, 0.0158660000000000 ] - [ 0.0091642500000000, 0.0214876500000000, 0.0184738000000000 ] - [ 0.0091146500000000, 0.0217451800000000, 0.0182302700000000 ] - [ -0.0091353900000000, -0.0215634900000000, 0.0182227500000000 ] - [ -0.0090608100000000, -0.0216976800000000, 0.0179205800000000 ] - [ 0.0093554100000000, -0.0211254700000000, 0.0190087700000000 ] - [ 0.0088441700000000, -0.0214411400000000, 0.0186734500000000 ] - [ -0.0089709500000000, 0.0188463300000000, 0.0161565300000000 ] - [ -0.0089499700000000, 0.0218543100000000, 0.0170562000000000 ] - [ 0.0024494000000000, 0.0393849200000000, 0.0313599600000000 ] - [ 0.0025260400000000, 0.0001269200000000, -0.0051348200000000 ] - [ -0.0022762600000000, -0.0011398200000000, -0.0061384200000000 ] - [ -0.0014756100000000, 0.0002482800000000, -0.0063774600000000 ] - [ 0.0024809800000000, -0.0004688800000000, -0.0054701700000000 ] - [ 0.0025016500000000, -0.0005478900000000, -0.0058516800000000 ] - [ -0.0027881100000000, 0.0001314600000000, -0.0060208900000000 ] - [ -0.0035280000000000, 0.0012075600000000, -0.0064420100000000 ] - [ 0.0004435500000000, 0.0034234400000000, -0.0099957300000000 ] - [ 0.0003200100000000, 0.0033789900000000, -0.0101537400000000 ] - [ -0.0035307800000000, -0.0027952700000000, 0.0003030800000000 ] - [ -0.0035223600000000, -0.0028483100000000, 0.0003184700000000 ] - [ 0.0034341100000000, 0.0029129600000000, 0.0004805000000000 ] - [ -0.0116140300000000, -0.0025501600000000, 0.0060947800000000 ] - [ -0.0036500000000000, 0.0032374100000000, -0.0002911700000000 ] - [ -0.0035302700000000, 0.0027794700000000, 0.0002428600000000 ] - [ 0.0019038900000000, 0.0024701300000000, 0.0002451200000000 ] - [ 0.0019158700000000, 0.0022630100000000, 0.0001403800000000 ] - [ -0.0018907800000000, -0.0022745900000000, 0.0001767900000000 ] - [ -0.0020880100000000, -0.0022992600000000, 0.0001673500000000 ] - [ -0.0083253900000000, -0.0027769100000000, 0.0045895800000000 ] - [ 0.0020045900000000, -0.0022740200000000, 0.0001925300000000 ] - [ -0.0020200800000000, 0.0022516100000000, 0.0001884300000000 ] - [ -0.0015157600000000, 0.0026300500000000, 0.0010530800000000 ] - [ -0.0033157800000000, 0.0025215200000000, -0.0015705800000000 ] - [ -0.0076702200000000, 0.0049047300000000, -0.0051793200000000 ] - [ 0.0076063900000000, -0.0049814400000000, -0.0051383500000000 ] - [ 0.0076141200000000, -0.0048433600000000, -0.0052252500000000 ] - [ -0.0074566400000000, -0.0047284100000000, -0.0051649100000000 ] - [ -0.0076476700000000, -0.0048990600000000, -0.0051217200000000 ] - [ 0.0078358600000000, 0.0041049900000000, -0.0053383200000000 ] - [ 0.0073976500000000, 0.0043777600000000, -0.0046859300000000 ] - [ 0.0015853400000000, 0.0036063100000000, -0.0058522500000000 ] - [ 0.0022213000000000, 0.0052748900000000, -0.0067780600000000 ] - [ -0.0026552300000000, -0.0057930200000000, -0.0070754700000000 ] - [ -0.0023909900000000, -0.0052316500000000, -0.0069417800000000 ] - [ 0.0021189700000000, -0.0053642700000000, -0.0066548500000000 ] - [ 0.0021849900000000, -0.0053854100000000, -0.0066990800000000 ] - [ -0.0020684700000000, 0.0052563000000000, -0.0066810300000000 ] - [ -0.0022962500000000, 0.0056589500000000, -0.0065301200000000 ] - [ -0.0003322400000000, -0.0036161100000000, -0.0102355800000000 ] - [ -0.0004367900000000, -0.0031269500000000, -0.0101764900000000 ] - [ 0.0035030700000000, -0.0027830400000000, 0.0003665200000000 ] - [ 0.0035088900000000, -0.0026420300000000, 0.0003288900000000 ] - [ -0.0004499900000000, 0.0034218500000000, -0.0101890000000000 ] - [ -0.0002882800000000, 0.0033800200000000, -0.0102027100000000 ] - [ 0.0004419700000000, -0.0039303300000000, -0.0102962300000000 ] - [ 0.0001557000000000, -0.0035037600000000, -0.0101197900000000 ] - [ -0.0036333400000000, 0.0059921300000000, 0.0054578700000000 ] - [ -0.0042875500000000, 0.0060483000000000, 0.0060407700000000 ] - [ 0.0041301500000000, -0.0057502300000000, 0.0059881700000000 ] - [ 0.0042158200000000, -0.0058415600000000, 0.0061592800000000 ] - [ -0.0040074000000000, -0.0058103500000000, 0.0059103400000000 ] - [ -0.0040123300000000, -0.0058554300000000, 0.0059594600000000 ] - [ 0.0040211800000000, 0.0057643500000000, 0.0060218400000000 ] - [ 0.0038339700000000, 0.0059604900000000, 0.0059139400000000 ] - [ 0.0066047500000000, -0.0022199300000000, -0.0135361400000000 ] - [ 0.0065718600000000, -0.0023941200000000, -0.0134532700000000 ] - [ -0.0065524000000000, 0.0023560600000000, -0.0134455900000000 ] - [ -0.0067908600000000, 0.0024012000000000, -0.0134329500000000 ] - [ 0.0067601000000000, 0.0023576500000000, -0.0135765800000000 ] - [ 0.0065550200000000, 0.0022796100000000, -0.0134711300000000 ] - [ -0.0064565400000000, -0.0022020700000000, -0.0131187500000000 ] - [ -0.0003191200000000, -0.0093304600000000, -0.0073193000000000 ] - [ -0.0087922100000000, 0.0173702600000000, 0.0071627600000000 ] - [ -0.0085737900000000, 0.0170016700000000, 0.0068497600000000 ] - [ 0.0086159200000000, -0.0170633000000000, 0.0068128100000000 ] - [ 0.0085857400000000, -0.0170523200000000, 0.0067893700000000 ] - [ -0.0088137700000000, -0.0171801900000000, 0.0070543800000000 ] - [ -0.0085964800000000, -0.0170810800000000, 0.0068315200000000 ] - [ 0.0085848700000000, 0.0170388700000000, 0.0066793600000000 ] - [ 0.0086126400000000, 0.0169841600000000, 0.0062231300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0042102500000000, -0.0070262400000000, -0.0047893000000000 ] - [ -0.0028149200000000, -0.0077278400000000, -0.0043902100000000 ] - [ 0.0027777200000000, 0.0077251500000000, -0.0043945000000000 ] - [ 0.0026654300000000, 0.0077981500000000, -0.0043703800000000 ] - [ -0.0010767700000000, 0.0078537400000000, -0.0052306400000000 ] - [ -0.0027011600000000, 0.0077131200000000, -0.0043504700000000 ] - [ 0.0028044900000000, -0.0080281500000000, -0.0044055300000000 ] - [ 0.0030621900000000, -0.0069442600000000, -0.0062679800000000 ] - [ -0.0008766200000000, -0.0429998800000000, -0.0161387600000000 ] - [ -0.0015292200000000, -0.0437314000000000, -0.0126741000000000 ] - [ 0.0015001100000000, 0.0437941500000000, -0.0123649200000000 ] - [ -0.0001598400000000, 0.0443870900000000, -0.0124576800000000 ] - [ -0.0016602200000000, 0.0439781200000000, -0.0127143100000000 ] - [ -0.0015117500000000, 0.0438173500000000, -0.0124670300000000 ] - [ 0.0016073300000000, -0.0440020300000000, -0.0122858700000000 ] - [ 0.0005891900000000, -0.0437163400000000, -0.0115959800000000 ] - [ -0.0029107600000000, -0.0064438600000000, 0.0055292100000000 ] - [ -0.0057942100000000, -0.0010988900000000, 0.0103674200000000 ] - [ 0.0057207300000000, 0.0009208600000000, 0.0101607900000000 ] - [ 0.0058784200000000, 0.0010343600000000, 0.0102929500000000 ] - [ -0.0058591300000000, 0.0010020600000000, 0.0104235300000000 ] - [ -0.0057465600000000, 0.0009165800000000, 0.0102509400000000 ] - [ 0.0056656300000000, -0.0009948400000000, 0.0102323900000000 ] - [ 0.0032348200000000, -0.0028289700000000, 0.0077952900000000 ] - [ 0.0031557400000000, 0.0261787200000000, 0.0796087600000000 ] - [ 0.0176985300000000, -0.0058013700000000, 0.0032669100000000 ] - [ -0.0176319400000000, 0.0056187500000000, 0.0032079800000000 ] - [ -0.0175984700000000, 0.0058608200000000, 0.0032868600000000 ] - [ 0.0176146600000000, 0.0058532400000000, 0.0034879700000000 ] - [ 0.0176302200000000, 0.0056968400000000, 0.0032869700000000 ] - [ -0.0174557100000000, -0.0060941700000000, 0.0028253700000000 ] - [ -0.0179938200000000, -0.0059041200000000, 0.0028304700000000 ] - [ -0.0077700400000000, 0.0036337800000000, 0.0131801500000000 ] - [ -0.0078868200000000, 0.0034458300000000, 0.0130273900000000 ] - [ 0.0078906700000000, -0.0036735200000000, 0.0130221000000000 ] - [ 0.0076829500000000, -0.0034696100000000, 0.0130493900000000 ] - [ -0.0104290400000000, -0.0071711600000000, 0.0098631000000000 ] - [ -0.0077348400000000, -0.0035864300000000, 0.0131555400000000 ] - [ 0.0080438700000000, 0.0036095800000000, 0.0130188900000000 ] - [ 0.0103545400000000, 0.0015128400000000, 0.0103126000000000 ] - [ 0.0090615300000000, 0.0218243400000000, 0.0178175800000000 ] - [ 0.0091121100000000, 0.0215639600000000, 0.0180599500000000 ] - [ -0.0090902000000000, -0.0217474600000000, 0.0180675900000000 ] - [ -0.0091649400000000, -0.0216114900000000, 0.0183698400000000 ] - [ 0.0088707400000000, -0.0221857800000000, 0.0172788300000000 ] - [ 0.0093784900000000, -0.0218666600000000, 0.0176230200000000 ] - [ -0.0092493600000000, 0.0244550100000000, 0.0201303700000000 ] - [ -0.0092774800000000, 0.0214090700000000, 0.0192098000000000 ] - [ 0.0025573900000000, -0.0395587400000000, -0.0434491500000000 ] - [ 0.0025163100000000, 0.0009337700000000, -0.0064429100000000 ] - [ -0.0027711900000000, 0.0000955900000000, -0.0054245600000000 ] - [ -0.0035653500000000, -0.0012852100000000, -0.0051870200000000 ] - [ 0.0025611400000000, -0.0005776100000000, -0.0060979500000000 ] - [ 0.0025404400000000, -0.0004976200000000, -0.0057139300000000 ] - [ -0.0022553900000000, 0.0009242600000000, -0.0055402700000000 ] - [ -0.0015177300000000, -0.0001493100000000, -0.0051188700000000 ] - [ 0.0001919600000000, 0.0034076800000000, -0.0103446100000000 ] - [ 0.0003136700000000, 0.0034536800000000, -0.0101902000000000 ] - [ -0.0034832900000000, -0.0028086200000000, 0.0003247400000000 ] - [ -0.0034914000000000, -0.0027554300000000, 0.0003095900000000 ] - [ 0.0035802900000000, 0.0026916100000000, 0.0001475200000000 ] - [ 0.0187130000000000, 0.0081588200000000, -0.0053965800000000 ] - [ -0.0033659500000000, 0.0023674600000000, 0.0009284400000000 ] - [ -0.0034834400000000, 0.0028226900000000, 0.0003848200000000 ] - [ 0.0020304400000000, 0.0020900400000000, 0.0000812900000000 ] - [ 0.0020177600000000, 0.0022959600000000, 0.0001841500000000 ] - [ -0.0020438600000000, -0.0022856600000000, 0.0001479800000000 ] - [ -0.0018459300000000, -0.0022612400000000, 0.0001581900000000 ] - [ 0.0119459500000000, -0.0017907600000000, -0.0041813100000000 ] - [ 0.0019280800000000, -0.0022850600000000, 0.0001324900000000 ] - [ -0.0019130700000000, 0.0023098300000000, 0.0001362200000000 ] - [ -0.0024261700000000, 0.0019225700000000, -0.0007469500000000 ] - [ -0.0117341300000000, 0.0071711500000000, -0.0084815900000000 ] - [ -0.0076359100000000, 0.0048900700000000, -0.0051063800000000 ] - [ 0.0077011600000000, -0.0048134700000000, -0.0051454300000000 ] - [ 0.0076917500000000, -0.0049535300000000, -0.0050617300000000 ] - [ -0.0078484800000000, -0.0050657400000000, -0.0051201300000000 ] - [ -0.0076596100000000, -0.0048965500000000, -0.0051629000000000 ] - [ 0.0074713600000000, 0.0057051600000000, -0.0049500000000000 ] - [ 0.0079116100000000, 0.0054178100000000, -0.0056006500000000 ] - [ 0.0027757100000000, 0.0071032700000000, -0.0075168700000000 ] - [ 0.0021440000000000, 0.0054475800000000, -0.0065859000000000 ] - [ -0.0017074200000000, -0.0049246100000000, -0.0062925100000000 ] - [ -0.0019831100000000, -0.0054929700000000, -0.0064325500000000 ] - [ 0.0022488900000000, -0.0053657900000000, -0.0067145700000000 ] - [ 0.0021833900000000, -0.0053438800000000, -0.0066704700000000 ] - [ -0.0023005200000000, 0.0054713000000000, -0.0066884300000000 ] - [ -0.0020733100000000, 0.0050672100000000, -0.0068388800000000 ] - [ -0.0003010700000000, -0.0032190300000000, -0.0101081400000000 ] - [ -0.0001932100000000, -0.0037168700000000, -0.0101741100000000 ] - [ 0.0035110000000000, -0.0028201200000000, 0.0002612300000000 ] - [ 0.0035040400000000, -0.0029596800000000, 0.0003001400000000 ] - [ -0.0001831400000000, 0.0034123400000000, -0.0101568300000000 ] - [ -0.0003456700000000, 0.0034538300000000, -0.0101434100000000 ] - [ 0.0001924800000000, -0.0029074800000000, -0.0100510900000000 ] - [ 0.0004810600000000, -0.0033324800000000, -0.0102214900000000 ] - [ -0.0043940100000000, 0.0056538500000000, 0.0064616100000000 ] - [ -0.0037384800000000, 0.0055923700000000, 0.0058787200000000 ] - [ 0.0038968700000000, -0.0058908500000000, 0.0059307500000000 ] - [ 0.0038095800000000, -0.0058011200000000, 0.0057637900000000 ] - [ -0.0040192300000000, -0.0058306100000000, 0.0060102000000000 ] - [ -0.0040151500000000, -0.0057856300000000, 0.0059610300000000 ] - [ 0.0040048100000000, 0.0058785700000000, 0.0058975600000000 ] - [ 0.0041871300000000, 0.0056829400000000, 0.0060049400000000 ] - [ 0.0065834200000000, -0.0024458600000000, -0.0133792700000000 ] - [ 0.0066173000000000, -0.0022725000000000, -0.0134630700000000 ] - [ -0.0066371800000000, 0.0023102700000000, -0.0134717000000000 ] - [ -0.0063994200000000, 0.0022651800000000, -0.0134833000000000 ] - [ 0.0064287000000000, 0.0023047300000000, -0.0133357500000000 ] - [ 0.0066343300000000, 0.0023862700000000, -0.0134446700000000 ] - [ -0.0067291200000000, -0.0024619100000000, -0.0137969500000000 ] - [ -0.0130453200000000, 0.0049394700000000, -0.0196881600000000 ] - [ -0.0084234200000000, 0.0167522100000000, 0.0064608200000000 ] - [ -0.0086324900000000, 0.0171218600000000, 0.0067717600000000 ] - [ 0.0085884400000000, -0.0170592200000000, 0.0068085400000000 ] - [ 0.0086183100000000, -0.0170709000000000, 0.0068318500000000 ] - [ -0.0083863800000000, -0.0169462700000000, 0.0065673000000000 ] - [ -0.0086098200000000, -0.0170430300000000, 0.0067907600000000 ] - [ 0.0086195000000000, 0.0170838000000000, 0.0069410600000000 ] - [ 0.0085910600000000, 0.0171411200000000, 0.0074014800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011921700000000, -0.0078069100000000, -0.0064594200000000 ] - [ -0.0029087600000000, -0.0075953100000000, -0.0045555500000000 ] - [ 0.0033614400000000, 0.0059691700000000, -0.0043749100000000 ] - [ 0.0032825200000000, 0.0106532300000000, -0.0047170100000000 ] - [ -0.0024388500000000, 0.0077699900000000, -0.0045413000000000 ] - [ -0.0026487900000000, 0.0077550400000000, -0.0043674800000000 ] - [ 0.0030080100000000, -0.0076940800000000, -0.0044862800000000 ] - [ 0.0030861600000000, -0.0077717000000000, -0.0044011300000000 ] - [ -0.0008743700000000, -0.0439008900000000, -0.0125100100000000 ] - [ -0.0013277000000000, -0.0438091000000000, -0.0124832200000000 ] - [ 0.0017425800000000, 0.0437469700000000, -0.0124469200000000 ] - [ 0.0017868900000000, 0.0442288900000000, -0.0124055700000000 ] - [ -0.0012719900000000, 0.0435591700000000, -0.0136495800000000 ] - [ -0.0016924100000000, 0.0439512500000000, -0.0126345500000000 ] - [ 0.0020189700000000, -0.0419897900000000, -0.0129881100000000 ] - [ 0.0017854100000000, -0.0449889200000000, -0.0125558600000000 ] - [ 0.0016231800000000, -0.0003837000000000, 0.0094060400000000 ] - [ -0.0055677600000000, -0.0009574400000000, 0.0103499100000000 ] - [ 0.0060838200000000, 0.0008066000000000, 0.0105431300000000 ] - [ 0.0060391800000000, 0.0012570900000000, 0.0105672300000000 ] - [ 0.0052420300000000, 0.0002911300000000, 0.0131404400000000 ] - [ -0.0057279000000000, 0.0009980800000000, 0.0104185900000000 ] - [ 0.0060388600000000, -0.0004340000000000, 0.0107637700000000 ] - [ 0.0060995300000000, -0.0015785200000000, 0.0109722000000000 ] - [ 0.0178795500000000, -0.0057798900000000, 0.0032618400000000 ] - [ 0.0178300800000000, -0.0056387400000000, 0.0033780000000000 ] - [ -0.0174871600000000, 0.0056199000000000, 0.0033808200000000 ] - [ -0.0174884100000000, 0.0059079900000000, 0.0031720600000000 ] - [ 0.0189134500000000, 0.0043435000000000, 0.0059224800000000 ] - [ 0.0174694200000000, 0.0056069600000000, 0.0032251200000000 ] - [ -0.0156144200000000, -0.0043330500000000, 0.0058592300000000 ] - [ -0.0177050500000000, -0.0059367000000000, 0.0035349800000000 ] - [ -0.1190344700000000, 0.0091874400000000, -0.0190201000000000 ] - [ -0.0083950700000000, 0.0036530300000000, 0.0131324400000000 ] - [ 0.0074626500000000, -0.0034478400000000, 0.0132125800000000 ] - [ 0.0070424200000000, -0.0034966700000000, 0.0129234900000000 ] - [ -0.0052712200000000, -0.0034723200000000, 0.0131624300000000 ] - [ -0.0076061400000000, -0.0035558900000000, 0.0131006000000000 ] - [ 0.0080918000000000, 0.0035162800000000, 0.0129785300000000 ] - [ 0.0080916700000000, 0.0036409400000000, 0.0130316500000000 ] - [ 0.0107810600000000, 0.0187128600000000, 0.0233035800000000 ] - [ 0.0089547900000000, 0.0218303400000000, 0.0181033000000000 ] - [ -0.0092176700000000, -0.0218304100000000, 0.0181522700000000 ] - [ -0.0081619800000000, -0.0209627700000000, 0.0205200400000000 ] - [ 0.0093567800000000, -0.0217581800000000, 0.0179716700000000 ] - [ 0.0092647500000000, -0.0215093900000000, 0.0182192000000000 ] - [ -0.0086927300000000, 0.0217326200000000, 0.0180182700000000 ] - [ -0.0089039800000000, 0.0216678700000000, 0.0182109100000000 ] - [ 0.0007597600000000, 0.0006408400000000, -0.0043931900000000 ] - [ 0.0023303300000000, 0.0005052300000000, -0.0058410600000000 ] - [ -0.0028156500000000, -0.0003380300000000, -0.0056818400000000 ] - [ -0.0028508000000000, -0.0006485000000000, -0.0057211400000000 ] - [ 0.0698230600000000, -0.0032890400000000, 0.0347380400000000 ] - [ 0.0028019500000000, -0.0004099600000000, -0.0056393000000000 ] - [ -0.0016907600000000, -0.0006532200000000, -0.0063379000000000 ] - [ -0.0016245900000000, 0.0025884700000000, -0.0065619500000000 ] - [ 0.0002223800000000, 0.0031778200000000, -0.0103118700000000 ] - [ 0.0003097400000000, 0.0034792500000000, -0.0101245000000000 ] - [ -0.0033210100000000, -0.0029207300000000, 0.0003876700000000 ] - [ -0.0034900100000000, -0.0027823900000000, 0.0003087400000000 ] - [ 0.0031881100000000, 0.0027416300000000, 0.0002018600000000 ] - [ 0.0037651300000000, 0.0025775600000000, 0.0001673400000000 ] - [ -0.0037189800000000, 0.0029522600000000, 0.0003328700000000 ] - [ -0.0035684800000000, 0.0028279300000000, 0.0003213600000000 ] - [ 0.0023895300000000, 0.0022810400000000, 0.0000350000000000 ] - [ 0.0021356300000000, 0.0022784800000000, 0.0002345200000000 ] - [ -0.0034244200000000, -0.0050746200000000, -0.0023801800000000 ] - [ -0.0015450500000000, -0.0022504900000000, 0.0000581000000000 ] - [ 0.0016952500000000, -0.0023289800000000, 0.0001972000000000 ] - [ 0.0018509400000000, -0.0022685300000000, 0.0001689000000000 ] - [ -0.0020969200000000, 0.0022464700000000, 0.0001793700000000 ] - [ -0.0021678300000000, 0.0021834200000000, 0.0001637800000000 ] - [ -0.0079448600000000, 0.0049744800000000, -0.0054649100000000 ] - [ -0.0077047400000000, 0.0047440500000000, -0.0051221600000000 ] - [ 0.0076144300000000, -0.0048664800000000, -0.0051553300000000 ] - [ 0.0072259000000000, -0.0058277100000000, -0.0049546200000000 ] - [ -0.0079260800000000, -0.0049221500000000, -0.0056693600000000 ] - [ -0.0076059000000000, -0.0049876100000000, -0.0051049200000000 ] - [ 0.0073399900000000, 0.0045722300000000, -0.0051047400000000 ] - [ 0.0073272400000000, 0.0051337300000000, -0.0051528400000000 ] - [ 0.0019442300000000, 0.0052965000000000, -0.0066547300000000 ] - [ 0.0020615600000000, 0.0053462900000000, -0.0066579100000000 ] - [ -0.0024108800000000, -0.0052646300000000, -0.0066813600000000 ] - [ -0.0023713000000000, -0.0054892300000000, -0.0066630600000000 ] - [ 0.0026636400000000, -0.0055315700000000, -0.0068185200000000 ] - [ 0.0023345800000000, -0.0054460500000000, -0.0067328100000000 ] - [ -0.0018807000000000, 0.0054066800000000, -0.0066983000000000 ] - [ -0.0020372300000000, 0.0035521200000000, -0.0075663200000000 ] - [ -0.0003679500000000, -0.0034253300000000, -0.0102024900000000 ] - [ -0.0008076900000000, -0.0030565200000000, -0.0101990400000000 ] - [ 0.0034101100000000, -0.0024545900000000, 0.0003042500000000 ] - [ 0.0034998800000000, -0.0028683200000000, 0.0003161200000000 ] - [ 0.0003173500000000, 0.0035621000000000, -0.0100265800000000 ] - [ -0.0005193300000000, 0.0032007200000000, -0.0100019900000000 ] - [ 0.0000783700000000, -0.0035721600000000, -0.0100576900000000 ] - [ 0.0002379900000000, -0.0033526900000000, -0.0102637400000000 ] - [ -0.0042467600000000, 0.0057977700000000, 0.0060335700000000 ] - [ -0.0041255800000000, 0.0058378300000000, 0.0059823600000000 ] - [ 0.0038575500000000, -0.0058055800000000, 0.0059554900000000 ] - [ 0.0038714300000000, -0.0059018800000000, 0.0058679800000000 ] - [ -0.0009144600000000, -0.0038164800000000, 0.0014368100000000 ] - [ -0.0037987500000000, -0.0057573800000000, 0.0059960900000000 ] - [ 0.0043177700000000, 0.0057144900000000, 0.0061266200000000 ] - [ 0.0042484800000000, 0.0050663700000000, 0.0053617500000000 ] - [ 0.0071165400000000, -0.0024518800000000, -0.0136133100000000 ] - [ 0.0067498200000000, -0.0022891500000000, -0.0134439100000000 ] - [ -0.0062165700000000, 0.0020099500000000, -0.0131153300000000 ] - [ -0.0064836700000000, 0.0021939900000000, -0.0135195400000000 ] - [ 0.0063168500000000, 0.0022786500000000, -0.0135171100000000 ] - [ 0.0064726500000000, 0.0023331400000000, -0.0134569600000000 ] - [ -0.0068126400000000, -0.0023427700000000, -0.0134348300000000 ] - [ -0.0068165900000000, -0.0023058900000000, -0.0134369600000000 ] - [ 0.0024108200000000, 0.0185454100000000, -0.0045610100000000 ] - [ -0.0085397700000000, 0.0170978000000000, 0.0067385600000000 ] - [ 0.0087462400000000, -0.0170254200000000, 0.0068525300000000 ] - [ 0.0087716200000000, -0.0172987300000000, 0.0071324000000000 ] - [ -0.0096626700000000, -0.0170173600000000, 0.0066355800000000 ] - [ -0.0087046000000000, -0.0170442500000000, 0.0068139500000000 ] - [ 0.0084906500000000, 0.0170766800000000, 0.0068264100000000 ] - [ 0.0084077600000000, 0.0170907600000000, 0.0068302700000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0043891900000000, -0.0076746900000000, -0.0023286500000000 ] - [ -0.0026585200000000, -0.0078899800000000, -0.0042415100000000 ] - [ 0.0022209500000000, 0.0095177200000000, -0.0044089200000000 ] - [ 0.0022736700000000, 0.0048265000000000, -0.0040824400000000 ] - [ -0.0031322800000000, 0.0077143400000000, -0.0042577900000000 ] - [ -0.0029195900000000, 0.0077289700000000, -0.0044291800000000 ] - [ 0.0025615400000000, -0.0077898200000000, -0.0043116700000000 ] - [ 0.0024818500000000, -0.0077126000000000, -0.0043970400000000 ] - [ -0.0021217700000000, -0.0437849800000000, -0.0124360700000000 ] - [ -0.0016704200000000, -0.0438775200000000, -0.0124642200000000 ] - [ 0.0012565800000000, 0.0439363300000000, -0.0125008300000000 ] - [ 0.0012116200000000, 0.0434587400000000, -0.0125410300000000 ] - [ -0.0017432000000000, 0.0441230300000000, -0.0112811400000000 ] - [ -0.0013046200000000, 0.0437351400000000, -0.0123119500000000 ] - [ 0.0009872400000000, -0.0456979700000000, -0.0119603700000000 ] - [ 0.0012149700000000, -0.0426833300000000, -0.0123962400000000 ] - [ -0.0132665700000000, -0.0015976100000000, 0.0112072600000000 ] - [ -0.0059785800000000, -0.0010084900000000, 0.0102815200000000 ] - [ 0.0054627600000000, 0.0011575300000000, 0.0100901800000000 ] - [ 0.0055049300000000, 0.0007071300000000, 0.0100629900000000 ] - [ -0.0164867500000000, 0.0016652300000000, 0.0075085700000000 ] - [ -0.0058183300000000, 0.0009642600000000, 0.0102141200000000 ] - [ 0.0055077300000000, -0.0015304300000000, 0.0098677000000000 ] - [ 0.0054418800000000, -0.0003810600000000, 0.0096524800000000 ] - [ 0.0173845700000000, -0.0056127800000000, 0.0033963700000000 ] - [ 0.0174280300000000, -0.0057549200000000, 0.0032804100000000 ] - [ -0.0177718200000000, 0.0057727400000000, 0.0032765500000000 ] - [ -0.0177705800000000, 0.0054885600000000, 0.0034835400000000 ] - [ 0.0163692000000000, 0.0070110300000000, 0.0008008200000000 ] - [ 0.0177893900000000, 0.0057849300000000, 0.0034311400000000 ] - [ -0.0196411600000000, -0.0070542700000000, 0.0008047300000000 ] - [ -0.0175537500000000, -0.0054562700000000, 0.0031232700000000 ] - [ 0.1014964500000000, -0.0021161800000000, 0.0425807800000000 ] - [ -0.0072843700000000, 0.0034812900000000, 0.0130110900000000 ] - [ 0.0082149000000000, -0.0036891900000000, 0.0129347200000000 ] - [ 0.0086383500000000, -0.0036374200000000, 0.0132209300000000 ] - [ -0.0104035600000000, -0.0036642600000000, 0.0129837400000000 ] - [ -0.0080720600000000, -0.0035793600000000, 0.0130459100000000 ] - [ 0.0075893100000000, 0.0036185200000000, 0.0131672100000000 ] - [ 0.0075889100000000, 0.0034956900000000, 0.0131150200000000 ] - [ 0.0074705700000000, 0.0246087900000000, 0.0129522600000000 ] - [ 0.0092728300000000, 0.0214738300000000, 0.0181902900000000 ] - [ -0.0090114000000000, -0.0214764600000000, 0.0181397400000000 ] - [ -0.0100491000000000, -0.0223170900000000, 0.0158253800000000 ] - [ 0.0088715500000000, -0.0215493300000000, 0.0183190000000000 ] - [ 0.0089634800000000, -0.0217958300000000, 0.0180744100000000 ] - [ -0.0095322400000000, 0.0215719800000000, 0.0182776600000000 ] - [ -0.0093223100000000, 0.0216367500000000, 0.0180825300000000 ] - [ 0.0042720500000000, 0.0004111400000000, -0.0071924400000000 ] - [ 0.0027103500000000, 0.0005495000000000, -0.0057251000000000 ] - [ -0.0022317000000000, -0.0007038800000000, -0.0058786900000000 ] - [ -0.0021946000000000, -0.0003990100000000, -0.0058404600000000 ] - [ -0.0625113400000000, 0.0021312400000000, -0.0443153000000000 ] - [ 0.0022414900000000, -0.0006355900000000, -0.0059245900000000 ] - [ -0.0033523200000000, 0.0017022900000000, -0.0052262000000000 ] - [ -0.0034280600000000, -0.0015429200000000, -0.0050054000000000 ] - [ 0.0004086700000000, 0.0036608800000000, -0.0100288400000000 ] - [ 0.0003219900000000, 0.0033543500000000, -0.0102185100000000 ] - [ -0.0036855300000000, -0.0026862100000000, 0.0002428400000000 ] - [ -0.0035245500000000, -0.0028234800000000, 0.0003206900000000 ] - [ 0.0038278700000000, 0.0028603800000000, 0.0004262900000000 ] - [ 0.0032421900000000, 0.0030342500000000, 0.0004636600000000 ] - [ -0.0032953100000000, 0.0026531100000000, 0.0002966200000000 ] - [ -0.0034462500000000, 0.0027769200000000, 0.0003079100000000 ] - [ 0.0015514900000000, 0.0022782800000000, 0.0002888900000000 ] - [ 0.0017995400000000, 0.0022800300000000, 0.0000944100000000 ] - [ -0.0005671900000000, 0.0006026600000000, 0.0027415800000000 ] - [ -0.0023896800000000, -0.0023081900000000, 0.0002709000000000 ] - [ 0.0022377600000000, -0.0022296000000000, 0.0001305900000000 ] - [ 0.0020823500000000, -0.0022887800000000, 0.0001590700000000 ] - [ -0.0018372600000000, 0.0023124900000000, 0.0001499200000000 ] - [ -0.0017667800000000, 0.0023731400000000, 0.0001672900000000 ] - [ -0.0073654600000000, 0.0048186400000000, -0.0048192700000000 ] - [ -0.0076046500000000, 0.0050465300000000, -0.0051636900000000 ] - [ 0.0076961400000000, -0.0049257400000000, -0.0051289300000000 ] - [ 0.0080831400000000, -0.0039810500000000, -0.0053261500000000 ] - [ -0.0073831000000000, -0.0048739000000000, -0.0046204300000000 ] - [ -0.0077035400000000, -0.0048042000000000, -0.0051799600000000 ] - [ 0.0079662100000000, 0.0052182000000000, -0.0051811700000000 ] - [ 0.0079828300000000, 0.0046590200000000, -0.0051332800000000 ] - [ 0.0024263500000000, 0.0054281900000000, -0.0067137600000000 ] - [ 0.0023090500000000, 0.0053783000000000, -0.0067099400000000 ] - [ -0.0019626700000000, -0.0054573900000000, -0.0066842800000000 ] - [ -0.0019996300000000, -0.0052393400000000, -0.0067045300000000 ] - [ 0.0017115100000000, -0.0051906700000000, -0.0065544300000000 ] - [ 0.0020352700000000, -0.0052814200000000, -0.0066355400000000 ] - [ -0.0024903600000000, 0.0053170400000000, -0.0066682900000000 ] - [ -0.0023518000000000, 0.0072427200000000, -0.0057997700000000 ] - [ -0.0002622200000000, -0.0034119300000000, -0.0101405400000000 ] - [ 0.0001747000000000, -0.0037819800000000, -0.0101467000000000 ] - [ 0.0036004200000000, -0.0031454000000000, 0.0003214400000000 ] - [ 0.0035150400000000, -0.0027391200000000, 0.0003143000000000 ] - [ -0.0009364200000000, 0.0032772100000000, -0.0103122700000000 ] - [ -0.0001087900000000, 0.0036377500000000, -0.0103431300000000 ] - [ 0.0005507700000000, -0.0032667300000000, -0.0102828500000000 ] - [ 0.0003917400000000, -0.0034830000000000, -0.0100769700000000 ] - [ -0.0037809600000000, 0.0058470600000000, 0.0058830000000000 ] - [ -0.0039016800000000, 0.0058059900000000, 0.0059310100000000 ] - [ 0.0041686600000000, -0.0058376500000000, 0.0059574300000000 ] - [ 0.0041564500000000, -0.0057409000000000, 0.0060447300000000 ] - [ -0.0071057600000000, -0.0077736400000000, 0.0103690900000000 ] - [ -0.0042313700000000, -0.0058861900000000, 0.0059183500000000 ] - [ 0.0037092000000000, 0.0059279800000000, 0.0057855000000000 ] - [ 0.0037886100000000, 0.0065730900000000, 0.0065484400000000 ] - [ 0.0060747400000000, -0.0022148400000000, -0.0132914800000000 ] - [ 0.0064409800000000, -0.0023775000000000, -0.0134686800000000 ] - [ -0.0069719900000000, 0.0026633700000000, -0.0137972500000000 ] - [ -0.0067089800000000, 0.0024687700000000, -0.0133911800000000 ] - [ 0.0068742600000000, 0.0023871700000000, -0.0133958400000000 ] - [ 0.0067194300000000, 0.0023333600000000, -0.0134562800000000 ] - [ -0.0063796400000000, -0.0023242900000000, -0.0134790100000000 ] - [ -0.0063749100000000, -0.0023608500000000, -0.0134763300000000 ] - [ -0.0202087900000000, 0.0155580800000000, 0.0187776200000000 ] - [ -0.0086661300000000, 0.0170302500000000, 0.0068791600000000 ] - [ 0.0084585700000000, -0.0171015300000000, 0.0067643200000000 ] - [ 0.0084332100000000, -0.0168221900000000, 0.0064804400000000 ] - [ -0.0075460400000000, -0.0171106000000000, 0.0069673000000000 ] - [ -0.0085012800000000, -0.0170867200000000, 0.0068035900000000 ] - [ 0.0087139700000000, 0.0170523600000000, 0.0067912700000000 ] - [ 0.0087986500000000, 0.0170374800000000, 0.0067865900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0028045000000000, -0.0084123900000000, -0.0044371700000000 ] - [ -0.0027716200000000, -0.0074576600000000, -0.0043621200000000 ] - [ 0.0030440700000000, 0.0103022500000000, -0.0020840200000000 ] - [ 0.0050071900000000, 0.0112083600000000, -0.0052938000000000 ] - [ -0.0027727000000000, 0.0076608800000000, -0.0044240500000000 ] - [ -0.0027841300000000, 0.0078464500000000, -0.0043838200000000 ] - [ 0.0027537800000000, -0.0077680900000000, -0.0043609400000000 ] - [ 0.0026888600000000, -0.0076976100000000, -0.0044411100000000 ] - [ -0.0016010700000000, -0.0439169600000000, -0.0125285800000000 ] - [ -0.0014853500000000, -0.0437459600000000, -0.0124566500000000 ] - [ 0.0014310500000000, 0.0438271100000000, -0.0123900700000000 ] - [ 0.0016028600000000, 0.0437753400000000, -0.0125459400000000 ] - [ -0.0016506900000000, 0.0434782500000000, -0.0122357600000000 ] - [ -0.0014072000000000, 0.0444302400000000, -0.0125666500000000 ] - [ 0.0031242800000000, -0.0415969200000000, -0.0132416600000000 ] - [ 0.0003906900000000, -0.0416546400000000, -0.0114504100000000 ] - [ -0.0055589600000000, -0.0016892900000000, 0.0104003700000000 ] - [ -0.0058948700000000, -0.0007866500000000, 0.0102430500000000 ] - [ 0.0053314700000000, 0.0010133700000000, 0.0100102900000000 ] - [ 0.0062196600000000, 0.0011581700000000, 0.0106548400000000 ] - [ -0.0063292100000000, -0.0006260700000000, 0.0104066200000000 ] - [ -0.0057389400000000, 0.0012704400000000, 0.0102281600000000 ] - [ 0.0061169700000000, -0.0007735700000000, 0.0104604400000000 ] - [ 0.0055620800000000, -0.0008579400000000, 0.0101615100000000 ] - [ 0.0176813900000000, -0.0058289400000000, 0.0032607900000000 ] - [ 0.0176299900000000, -0.0055211200000000, 0.0034490100000000 ] - [ -0.0177858100000000, 0.0058005600000000, 0.0032222600000000 ] - [ -0.0176262900000000, 0.0055498200000000, 0.0034255700000000 ] - [ 0.0139906300000000, 0.0063675700000000, -0.0002107000000000 ] - [ 0.0176889900000000, 0.0060595000000000, 0.0033090200000000 ] - [ -0.0168627500000000, -0.0039283800000000, 0.0053992200000000 ] - [ -0.0176496500000000, -0.0054242200000000, 0.0032861300000000 ] - [ -0.0020855500000000, -0.0499254100000000, 0.0018577400000000 ] - [ -0.0077509700000000, 0.0039038400000000, 0.0129736500000000 ] - [ 0.0079565800000000, -0.0035224700000000, 0.0129963100000000 ] - [ 0.0079068800000000, -0.0033942900000000, 0.0134742300000000 ] - [ -0.0079355200000000, -0.0034599600000000, 0.0130843300000000 ] - [ -0.0078482000000000, -0.0034797700000000, 0.0130884100000000 ] - [ 0.0077649800000000, 0.0035658000000000, 0.0130897900000000 ] - [ 0.0078888300000000, 0.0035656100000000, 0.0130942900000000 ] - [ 0.0066485400000000, 0.0223753800000000, 0.0144491400000000 ] - [ 0.0091073700000000, 0.0216613500000000, 0.0180277200000000 ] - [ -0.0091711000000000, -0.0212985600000000, 0.0181836100000000 ] - [ -0.0057635500000000, -0.0207417800000000, 0.0231829800000000 ] - [ 0.0090457600000000, -0.0217619600000000, 0.0181612800000000 ] - [ 0.0092435600000000, -0.0214801100000000, 0.0182274100000000 ] - [ -0.0090406500000000, 0.0214813300000000, 0.0181725500000000 ] - [ -0.0092425100000000, 0.0217615400000000, 0.0180945400000000 ] - [ 0.0026130400000000, 0.0006168800000000, -0.0057755700000000 ] - [ 0.0025921700000000, 0.0003205900000000, -0.0058634300000000 ] - [ -0.0021422200000000, -0.0004161200000000, -0.0055834900000000 ] - [ -0.0029153400000000, -0.0002458200000000, -0.0059922700000000 ] - [ 0.0013711300000000, 0.0072710800000000, -0.0059643000000000 ] - [ 0.0025759100000000, -0.0009881000000000, -0.0058397600000000 ] - [ -0.0022139500000000, 0.0001218100000000, -0.0056956400000000 ] - [ -0.0024444000000000, -0.0000687500000000, -0.0056951800000000 ] - [ -0.0002646100000000, 0.0033436600000000, -0.0104474500000000 ] - [ 0.0003741600000000, 0.0032962500000000, -0.0101767100000000 ] - [ -0.0034351100000000, -0.0026349600000000, 0.0002804600000000 ] - [ -0.0035340900000000, -0.0029136900000000, 0.0003404000000000 ] - [ 0.0031850500000000, 0.0025867500000000, 0.0001550600000000 ] - [ 0.0033886500000000, 0.0032460100000000, 0.0004412100000000 ] - [ -0.0034690900000000, 0.0029204600000000, 0.0004143300000000 ] - [ -0.0034914200000000, 0.0027400600000000, 0.0003265900000000 ] - [ 0.0016714700000000, 0.0023997900000000, 0.0003750500000000 ] - [ 0.0019402800000000, 0.0021102500000000, 0.0001065300000000 ] - [ -0.0059896400000000, 0.0253877500000000, 0.0129000000000000 ] - [ -0.0019074000000000, -0.0024632700000000, 0.0000993500000000 ] - [ 0.0019401000000000, -0.0022222600000000, 0.0001636500000000 ] - [ 0.0019474100000000, -0.0023287900000000, 0.0001999000000000 ] - [ -0.0019109600000000, 0.0022398100000000, 0.0001907700000000 ] - [ -0.0019532700000000, 0.0023304700000000, 0.0001427500000000 ] - [ -0.0076521800000000, 0.0049480200000000, -0.0052186600000000 ] - [ -0.0076491000000000, 0.0047735800000000, -0.0051177300000000 ] - [ 0.0076643600000000, -0.0050822000000000, -0.0051446500000000 ] - [ 0.0073649200000000, -0.0047500400000000, -0.0052454800000000 ] - [ -0.0072794000000000, -0.0047467700000000, -0.0046305900000000 ] - [ -0.0076754200000000, -0.0050605800000000, -0.0051727300000000 ] - [ 0.0074830900000000, 0.0049723800000000, -0.0052807700000000 ] - [ 0.0079352800000000, 0.0045334200000000, -0.0051110700000000 ] - [ 0.0021993600000000, 0.0054087600000000, -0.0066649400000000 ] - [ 0.0022073300000000, 0.0052990600000000, -0.0067071700000000 ] - [ -0.0021370000000000, -0.0053581600000000, -0.0067030000000000 ] - [ -0.0021742800000000, -0.0053826600000000, -0.0066880100000000 ] - [ 0.0026168500000000, -0.0050114800000000, -0.0070213200000000 ] - [ 0.0021836400000000, -0.0054954800000000, -0.0066232100000000 ] - [ -0.0021280300000000, 0.0054552000000000, -0.0067313000000000 ] - [ -0.0045345900000000, 0.0104454100000000, -0.0054196900000000 ] - [ -0.0003502300000000, -0.0034661900000000, -0.0101381600000000 ] - [ -0.0001888000000000, -0.0034074300000000, -0.0102227600000000 ] - [ 0.0036482600000000, -0.0027291000000000, -0.0000993900000000 ] - [ 0.0033232500000000, -0.0029373000000000, 0.0003408600000000 ] - [ -0.0010809200000000, 0.0037309200000000, -0.0099051800000000 ] - [ -0.0006919900000000, 0.0028728800000000, -0.0100829800000000 ] - [ 0.0001900700000000, -0.0032236900000000, -0.0099835700000000 ] - [ 0.0003539400000000, -0.0035926600000000, -0.0102615800000000 ] - [ -0.0039730100000000, 0.0058984900000000, 0.0059667900000000 ] - [ -0.0040445200000000, 0.0057730500000000, 0.0059553800000000 ] - [ 0.0040056000000000, -0.0057656900000000, 0.0059574000000000 ] - [ 0.0040213900000000, -0.0058551000000000, 0.0059511400000000 ] - [ -0.0006716600000000, -0.0064189100000000, -0.0001913900000000 ] - [ -0.0044412800000000, -0.0061652900000000, 0.0059895000000000 ] - [ 0.0041215800000000, 0.0055564500000000, 0.0060634000000000 ] - [ 0.0042490000000000, 0.0064491000000000, 0.0068591000000000 ] - [ 0.0064742100000000, -0.0021904400000000, -0.0133827900000000 ] - [ 0.0065616900000000, -0.0024480200000000, -0.0134523000000000 ] - [ -0.0068089200000000, 0.0030271300000000, -0.0142965100000000 ] - [ -0.0059782800000000, 0.0028277000000000, -0.0129459300000000 ] - [ 0.0066333300000000, 0.0024123700000000, -0.0134579900000000 ] - [ 0.0066093800000000, 0.0022222700000000, -0.0134543400000000 ] - [ -0.0065777300000000, -0.0023229500000000, -0.0134596900000000 ] - [ -0.0066091600000000, -0.0023135100000000, -0.0134793900000000 ] - [ -0.0097647800000000, 0.0160741100000000, 0.0075329100000000 ] - [ -0.0086120600000000, 0.0169213500000000, 0.0068094900000000 ] - [ 0.0084437600000000, -0.0167526200000000, 0.0067257300000000 ] - [ 0.0085506500000000, -0.0170927200000000, 0.0071315000000000 ] - [ -0.0086161800000000, -0.0170634500000000, 0.0068302500000000 ] - [ -0.0085974000000000, -0.0170943900000000, 0.0067977500000000 ] - [ 0.0085732700000000, 0.0170866100000000, 0.0068320800000000 ] - [ 0.0086301800000000, 0.0170762800000000, 0.0067869100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0027578200000000, -0.0070730900000000, -0.0043684700000000 ] - [ -0.0027973900000000, -0.0080257500000000, -0.0044321300000000 ] - [ 0.0025662600000000, 0.0051115600000000, -0.0067446800000000 ] - [ 0.0005943000000000, 0.0043112200000000, -0.0035319400000000 ] - [ -0.0027959100000000, 0.0078232300000000, -0.0043722400000000 ] - [ -0.0027849900000000, 0.0076380200000000, -0.0044136300000000 ] - [ 0.0028166000000000, -0.0077160000000000, -0.0044379800000000 ] - [ 0.0028792600000000, -0.0077863100000000, -0.0043572200000000 ] - [ -0.0013974400000000, -0.0437728900000000, -0.0124198300000000 ] - [ -0.0015118400000000, -0.0439428500000000, -0.0124912200000000 ] - [ 0.0015665200000000, 0.0438620800000000, -0.0125602400000000 ] - [ 0.0013959500000000, 0.0439132500000000, -0.0124019100000000 ] - [ -0.0013414500000000, 0.0442130600000000, -0.0127177900000000 ] - [ -0.0015915700000000, 0.0432582900000000, -0.0123835900000000 ] - [ -0.0001505800000000, -0.0461195300000000, -0.0116943900000000 ] - [ 0.0025791000000000, -0.0459818600000000, -0.0134694100000000 ] - [ -0.0059832400000000, -0.0002715700000000, 0.0102301300000000 ] - [ -0.0056546900000000, -0.0011760300000000, 0.0103902400000000 ] - [ 0.0062215100000000, 0.0009500500000000, 0.0106269000000000 ] - [ 0.0053330700000000, 0.0008055400000000, 0.0099810700000000 ] - [ -0.0052196300000000, 0.0025968800000000, 0.0102157600000000 ] - [ -0.0058091100000000, 0.0006963600000000, 0.0104081300000000 ] - [ 0.0054333100000000, -0.0011845900000000, 0.0101812000000000 ] - [ 0.0059866100000000, -0.0011059200000000, 0.0104739900000000 ] - [ 0.0175768000000000, -0.0055713600000000, 0.0033938400000000 ] - [ 0.0176288300000000, -0.0058780200000000, 0.0032057600000000 ] - [ -0.0174723500000000, 0.0055999600000000, 0.0034331800000000 ] - [ -0.0176331000000000, 0.0058493000000000, 0.0032287800000000 ] - [ 0.0213102700000000, 0.0050020500000000, 0.0069287200000000 ] - [ 0.0175710600000000, 0.0053392700000000, 0.0033450100000000 ] - [ -0.0183938800000000, -0.0074727200000000, 0.0012555100000000 ] - [ -0.0176081000000000, -0.0059739200000000, 0.0033705900000000 ] - [ -0.0133946500000000, 0.0581777500000000, 0.0254520300000000 ] - [ -0.0079231600000000, 0.0032308200000000, 0.0131755400000000 ] - [ 0.0077156300000000, -0.0036095900000000, 0.0131567800000000 ] - [ 0.0077665600000000, -0.0037416000000000, 0.0126750400000000 ] - [ -0.0077438800000000, -0.0036746400000000, 0.0130684600000000 ] - [ -0.0078251200000000, -0.0036538400000000, 0.0130614900000000 ] - [ 0.0079104600000000, 0.0035682300000000, 0.0130604300000000 ] - [ 0.0077869700000000, 0.0035680500000000, 0.0130561700000000 ] - [ 0.0115652500000000, 0.0209247900000000, 0.0218391800000000 ] - [ 0.0091193000000000, 0.0216526400000000, 0.0182639400000000 ] - [ -0.0090547800000000, -0.0220111600000000, 0.0181074900000000 ] - [ -0.0124395500000000, -0.0225587600000000, 0.0131692700000000 ] - [ 0.0091805800000000, -0.0215496000000000, 0.0181301500000000 ] - [ 0.0089851600000000, -0.0218293100000000, 0.0180635000000000 ] - [ -0.0091864400000000, 0.0218276700000000, 0.0181189200000000 ] - [ -0.0089848700000000, 0.0215489400000000, 0.0181964000000000 ] - [ 0.0024326500000000, 0.0004381900000000, -0.0057909500000000 ] - [ 0.0024485400000000, 0.0007328900000000, -0.0057017900000000 ] - [ -0.0029068900000000, -0.0006302600000000, -0.0059798000000000 ] - [ -0.0021346000000000, -0.0007968700000000, -0.0055710800000000 ] - [ 0.0033389800000000, -0.0083072600000000, -0.0058482200000000 ] - [ 0.0024684800000000, -0.0000597100000000, -0.0057258400000000 ] - [ -0.0028276700000000, 0.0009124300000000, -0.0058797900000000 ] - [ -0.0026002800000000, 0.0011243400000000, -0.0058692100000000 ] - [ 0.0008920300000000, 0.0034902600000000, -0.0098964100000000 ] - [ 0.0002597000000000, 0.0035357000000000, -0.0101668400000000 ] - [ -0.0035785200000000, -0.0029694200000000, 0.0003477000000000 ] - [ -0.0034800700000000, -0.0026904200000000, 0.0002874200000000 ] - [ 0.0038310500000000, 0.0030168400000000, 0.0004742800000000 ] - [ 0.0036250200000000, 0.0023575900000000, 0.0001885100000000 ] - [ -0.0035461200000000, 0.0026882400000000, 0.0002133600000000 ] - [ -0.0035229200000000, 0.0028626700000000, 0.0003015900000000 ] - [ 0.0022637300000000, 0.0021597300000000, -0.0000498100000000 ] - [ 0.0019938800000000, 0.0024493400000000, 0.0002186200000000 ] - [ 0.0021651600000000, -0.0311718400000000, -0.0134268500000000 ] - [ -0.0020243500000000, -0.0020958900000000, 0.0002240800000000 ] - [ 0.0019927400000000, -0.0023373700000000, 0.0001611900000000 ] - [ 0.0019848900000000, -0.0022307000000000, 0.0001246300000000 ] - [ -0.0020221900000000, 0.0023198500000000, 0.0001348500000000 ] - [ -0.0019798600000000, 0.0022314000000000, 0.0001832700000000 ] - [ -0.0076535900000000, 0.0048473100000000, -0.0050697100000000 ] - [ -0.0076569200000000, 0.0050188300000000, -0.0051689600000000 ] - [ 0.0076438100000000, -0.0047152400000000, -0.0051401400000000 ] - [ 0.0079415200000000, -0.0050450200000000, -0.0050408600000000 ] - [ -0.0080312800000000, -0.0050512400000000, -0.0056582300000000 ] - [ -0.0076324100000000, -0.0047348800000000, -0.0051123800000000 ] - [ 0.0078194500000000, 0.0048219600000000, -0.0050006700000000 ] - [ 0.0073750700000000, 0.0052586700000000, -0.0051734200000000 ] - [ 0.0021686600000000, 0.0053183200000000, -0.0067050000000000 ] - [ 0.0021610400000000, 0.0054269200000000, -0.0066625700000000 ] - [ -0.0022310500000000, -0.0053714100000000, -0.0066658900000000 ] - [ -0.0021936500000000, -0.0053468500000000, -0.0066816000000000 ] - [ 0.0017550400000000, -0.0057149300000000, -0.0063538500000000 ] - [ 0.0021850200000000, -0.0052352200000000, -0.0067461600000000 ] - [ -0.0022447600000000, 0.0052599400000000, -0.0066347100000000 ] - [ -0.0000013300000000, 0.0005064500000000, -0.0079789600000000 ] - [ -0.0002839000000000, -0.0033711500000000, -0.0102055300000000 ] - [ -0.0004449900000000, -0.0034285400000000, -0.0101210800000000 ] - [ 0.0033638800000000, -0.0028739300000000, 0.0007314000000000 ] - [ 0.0036892900000000, -0.0026676700000000, 0.0002878500000000 ] - [ 0.0004579500000000, 0.0031073200000000, -0.0104418900000000 ] - [ 0.0000552600000000, 0.0039570400000000, -0.0102629200000000 ] - [ 0.0004453100000000, -0.0036095000000000, -0.0103611500000000 ] - [ 0.0002806100000000, -0.0032438400000000, -0.0100836700000000 ] - [ -0.0040523100000000, 0.0057431000000000, 0.0059527200000000 ] - [ -0.0039821400000000, 0.0058688400000000, 0.0059644000000000 ] - [ 0.0040207700000000, -0.0058750200000000, 0.0059625500000000 ] - [ 0.0040055900000000, -0.0057851300000000, 0.0059678000000000 ] - [ -0.0073407100000000, -0.0052891100000000, 0.0120673600000000 ] - [ -0.0035828500000000, -0.0054765600000000, 0.0059313900000000 ] - [ 0.0039033800000000, 0.0060846400000000, 0.0058550500000000 ] - [ 0.0037768700000000, 0.0051864700000000, 0.0050671200000000 ] - [ 0.0067152100000000, -0.0024716500000000, -0.0135400300000000 ] - [ 0.0066289300000000, -0.0022191600000000, -0.0134649800000000 ] - [ -0.0063783000000000, 0.0016349300000000, -0.0126058100000000 ] - [ -0.0072042100000000, 0.0018411200000000, -0.0139659200000000 ] - [ 0.0065561800000000, 0.0022540600000000, -0.0134589600000000 ] - [ 0.0065795900000000, 0.0024429400000000, -0.0134625200000000 ] - [ -0.0066120300000000, -0.0023434700000000, -0.0134564600000000 ] - [ -0.0065790000000000, -0.0023526300000000, -0.0134367600000000 ] - [ -0.0073645200000000, 0.0180349600000000, 0.0060198100000000 ] - [ -0.0085931800000000, 0.0171995600000000, 0.0068124800000000 ] - [ 0.0087617000000000, -0.0173734700000000, 0.0068936000000000 ] - [ 0.0086552100000000, -0.0170277200000000, 0.0064919300000000 ] - [ -0.0085873500000000, -0.0170602600000000, 0.0067865800000000 ] - [ -0.0086079600000000, -0.0170305800000000, 0.0068243100000000 ] - [ 0.0086315600000000, 0.0170355200000000, 0.0067898000000000 ] - [ 0.0085743900000000, 0.0170474500000000, 0.0068348000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0040524500000000, -0.0078397200000000, -0.0001271000000000 ] - [ -0.0028106100000000, -0.0077339200000000, -0.0042804400000000 ] - [ 0.0040266800000000, 0.0082589500000000, -0.0038390700000000 ] - [ 0.0010335500000000, 0.0042053200000000, -0.0044062200000000 ] - [ -0.0025406300000000, 0.0080496600000000, -0.0042328600000000 ] - [ -0.0028088600000000, 0.0078066100000000, -0.0043869700000000 ] - [ 0.0028215200000000, -0.0076879300000000, -0.0044528500000000 ] - [ 0.0028281400000000, -0.0077321600000000, -0.0044562400000000 ] - [ -0.0015220700000000, -0.0437866000000000, -0.0122343800000000 ] - [ -0.0014888700000000, -0.0438527700000000, -0.0124737000000000 ] - [ 0.0014471700000000, 0.0438698100000000, -0.0126277500000000 ] - [ 0.0017117600000000, 0.0439695400000000, -0.0127077600000000 ] - [ -0.0037190400000000, 0.0446718200000000, -0.0084720200000000 ] - [ -0.0014543500000000, 0.0437716100000000, -0.0122382900000000 ] - [ 0.0012353400000000, -0.0448728600000000, -0.0125020100000000 ] - [ 0.0013625500000000, -0.0435407300000000, -0.0121515900000000 ] - [ -0.0051841100000000, -0.0007675900000000, 0.0109032700000000 ] - [ -0.0058187200000000, -0.0009549800000000, 0.0102900600000000 ] - [ 0.0060074200000000, 0.0011589300000000, 0.0106915500000000 ] - [ 0.0062389500000000, 0.0011519800000000, 0.0109592900000000 ] - [ -0.0077119900000000, 0.0011472600000000, 0.0084297900000000 ] - [ -0.0058650800000000, 0.0007707700000000, 0.0101401800000000 ] - [ 0.0060554300000000, -0.0006286200000000, 0.0108701100000000 ] - [ 0.0059895900000000, -0.0012291900000000, 0.0108138400000000 ] - [ 0.0177109100000000, -0.0057555000000000, 0.0032219600000000 ] - [ 0.0176609700000000, -0.0056394100000000, 0.0033755800000000 ] - [ -0.0175188900000000, 0.0056378100000000, 0.0033808700000000 ] - [ -0.0176000300000000, 0.0056771900000000, 0.0033536800000000 ] - [ 0.0215664100000000, 0.0031361900000000, 0.0065494100000000 ] - [ 0.0176434900000000, 0.0059666400000000, 0.0032461800000000 ] - [ -0.0156939000000000, -0.0035848800000000, 0.0060915800000000 ] - [ -0.0176764400000000, -0.0057965100000000, 0.0033841200000000 ] - [ -0.0392276600000000, -0.0081533400000000, -0.0668641000000000 ] - [ -0.0077788600000000, 0.0034664100000000, 0.0128049000000000 ] - [ 0.0076994800000000, -0.0034871700000000, 0.0131432200000000 ] - [ 0.0079873100000000, -0.0039662600000000, 0.0137311100000000 ] - [ -0.0077468700000000, -0.0035748000000000, 0.0128494500000000 ] - [ -0.0078105700000000, -0.0035812200000000, 0.0131248100000000 ] - [ 0.0078812500000000, 0.0035870400000000, 0.0130749900000000 ] - [ 0.0079337000000000, 0.0035818700000000, 0.0130748200000000 ] - [ 0.0125468800000000, 0.0190535300000000, 0.0226277800000000 ] - [ 0.0090414100000000, 0.0217132800000000, 0.0181264200000000 ] - [ -0.0091604900000000, -0.0217738700000000, 0.0181403800000000 ] - [ -0.0045641600000000, -0.0189374500000000, 0.0229923700000000 ] - [ 0.0090947000000000, -0.0216281800000000, 0.0182483500000000 ] - [ 0.0092044100000000, -0.0216406300000000, 0.0183509000000000 ] - [ -0.0090695700000000, 0.0216961800000000, 0.0180570700000000 ] - [ -0.0090323900000000, 0.0216284200000000, 0.0181840200000000 ] - [ 0.0019989100000000, 0.0005265200000000, -0.0053361800000000 ] - [ 0.0025776500000000, 0.0005392300000000, -0.0058409700000000 ] - [ -0.0027325800000000, -0.0007004500000000, -0.0058463300000000 ] - [ -0.0029758900000000, -0.0003555300000000, -0.0060676200000000 ] - [ 0.0418421000000000, -0.0011772600000000, 0.0296741600000000 ] - [ 0.0025200000000000, -0.0006023400000000, -0.0053638400000000 ] - [ -0.0017773400000000, -0.0004379400000000, -0.0061935100000000 ] - [ -0.0017725400000000, 0.0017900200000000, -0.0063819700000000 ] - [ -0.0003018000000000, 0.0031072500000000, -0.0105080400000000 ] - [ 0.0003074100000000, 0.0034427200000000, -0.0102180500000000 ] - [ -0.0031845000000000, -0.0028195300000000, 0.0003098700000000 ] - [ -0.0035016300000000, -0.0027936200000000, 0.0003163000000000 ] - [ 0.0036421900000000, 0.0027639800000000, 0.0002257000000000 ] - [ 0.0034624900000000, 0.0028826800000000, 0.0004093000000000 ] - [ -0.0036265800000000, 0.0029298500000000, 0.0001827500000000 ] - [ -0.0035273400000000, 0.0028257700000000, 0.0003122700000000 ] - [ 0.0022405300000000, 0.0022988900000000, -0.0000369300000000 ] - [ 0.0019942900000000, 0.0022553300000000, 0.0001134200000000 ] - [ -0.0048950000000000, 0.0153281600000000, 0.0062470700000000 ] - [ -0.0021977400000000, -0.0022528000000000, 0.0002938100000000 ] - [ 0.0018104900000000, -0.0023332800000000, 0.0001840500000000 ] - [ 0.0019327300000000, -0.0022719000000000, 0.0001562200000000 ] - [ -0.0020035600000000, 0.0022767300000000, 0.0001762100000000 ] - [ -0.0020023200000000, 0.0022481000000000, 0.0001903300000000 ] - [ -0.0073627700000000, 0.0046804200000000, -0.0049403800000000 ] - [ -0.0076605700000000, 0.0048180300000000, -0.0051537600000000 ] - [ 0.0076031900000000, -0.0049159300000000, -0.0051342900000000 ] - [ 0.0079109000000000, -0.0048633600000000, -0.0049240800000000 ] - [ -0.0076977100000000, -0.0051421100000000, -0.0062523300000000 ] - [ -0.0076276600000000, -0.0050336200000000, -0.0051578500000000 ] - [ 0.0075875800000000, 0.0047338000000000, -0.0050005600000000 ] - [ 0.0076022600000000, 0.0048534600000000, -0.0051396400000000 ] - [ 0.0021337400000000, 0.0053327600000000, -0.0067087400000000 ] - [ 0.0021512400000000, 0.0053576400000000, -0.0066682600000000 ] - [ -0.0021686400000000, -0.0053915300000000, -0.0066480400000000 ] - [ -0.0022125100000000, -0.0054274500000000, -0.0066721800000000 ] - [ 0.0023496400000000, -0.0051010800000000, -0.0075952200000000 ] - [ 0.0021896500000000, -0.0053477300000000, -0.0067609900000000 ] - [ -0.0022200500000000, 0.0053860000000000, -0.0065597700000000 ] - [ -0.0013635900000000, 0.0060025600000000, -0.0091892400000000 ] - [ -0.0003322000000000, -0.0034557900000000, -0.0101601000000000 ] - [ -0.0006602900000000, -0.0032404000000000, -0.0100632300000000 ] - [ 0.0033562100000000, -0.0027736600000000, 0.0009037300000000 ] - [ 0.0033631500000000, -0.0030531900000000, 0.0004771300000000 ] - [ -0.0005206300000000, 0.0034203100000000, -0.0100319600000000 ] - [ 0.0000478100000000, 0.0038150600000000, -0.0103352100000000 ] - [ 0.0004957200000000, -0.0031630500000000, -0.0102540100000000 ] - [ 0.0003377100000000, -0.0034148600000000, -0.0101978600000000 ] - [ -0.0040689000000000, 0.0058152900000000, 0.0059273200000000 ] - [ -0.0040154200000000, 0.0058233900000000, 0.0059679100000000 ] - [ 0.0040488900000000, -0.0058456300000000, 0.0059803600000000 ] - [ 0.0039801500000000, -0.0058668400000000, 0.0059849200000000 ] - [ -0.0099594300000000, -0.0103847700000000, 0.0146859600000000 ] - [ -0.0041649200000000, -0.0058370900000000, 0.0060078700000000 ] - [ 0.0040101800000000, 0.0058275500000000, 0.0058906700000000 ] - [ 0.0043297700000000, 0.0066436100000000, 0.0068378200000000 ] - [ 0.0066042900000000, -0.0022408200000000, -0.0131765000000000 ] - [ 0.0065738500000000, -0.0023214000000000, -0.0135028600000000 ] - [ -0.0065660200000000, 0.0028915900000000, -0.0132811700000000 ] - [ -0.0063771500000000, 0.0023464900000000, -0.0130651500000000 ] - [ 0.0065298200000000, 0.0023264900000000, -0.0134994800000000 ] - [ 0.0065832700000000, 0.0023478200000000, -0.0134664400000000 ] - [ -0.0066351500000000, -0.0023325800000000, -0.0134465100000000 ] - [ -0.0066736500000000, -0.0023656800000000, -0.0134499100000000 ] - [ -0.0192053300000000, 0.0159222900000000, 0.0133508300000000 ] - [ -0.0086012400000000, 0.0170783400000000, 0.0068218900000000 ] - [ 0.0086036200000000, -0.0170052900000000, 0.0068050200000000 ] - [ 0.0088345800000000, -0.0161496700000000, 0.0061969600000000 ] - [ -0.0084326300000000, -0.0171074200000000, 0.0073009900000000 ] - [ -0.0085788900000000, -0.0170851000000000, 0.0068289900000000 ] - [ 0.0085923300000000, 0.0170835100000000, 0.0068330400000000 ] - [ 0.0085834400000000, 0.0170585500000000, 0.0068576000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015196100000000, -0.0076515600000000, -0.0086023900000000 ] - [ -0.0027594300000000, -0.0077502100000000, -0.0045175700000000 ] - [ 0.0015368800000000, 0.0072155100000000, -0.0049502300000000 ] - [ 0.0045416900000000, 0.0112877300000000, -0.0043916800000000 ] - [ -0.0030305200000000, 0.0074358100000000, -0.0045648600000000 ] - [ -0.0027599100000000, 0.0076774800000000, -0.0044104000000000 ] - [ 0.0027489200000000, -0.0077958100000000, -0.0043445000000000 ] - [ 0.0027414800000000, -0.0077525900000000, -0.0043414600000000 ] - [ -0.0014761800000000, -0.0439023800000000, -0.0127133700000000 ] - [ -0.0015085200000000, -0.0438361300000000, -0.0124741900000000 ] - [ 0.0015525000000000, 0.0438194200000000, -0.0123210500000000 ] - [ 0.0012876800000000, 0.0437184900000000, -0.0122416000000000 ] - [ 0.0007471900000000, 0.0429985500000000, -0.0165228000000000 ] - [ -0.0015429200000000, 0.0439165700000000, -0.0127104100000000 ] - [ 0.0017645800000000, -0.0428129100000000, -0.0124497300000000 ] - [ 0.0016382900000000, -0.0441508200000000, -0.0128010200000000 ] - [ -0.0063145200000000, -0.0011935900000000, 0.0097481400000000 ] - [ -0.0057305000000000, -0.0010088000000000, 0.0103457400000000 ] - [ 0.0055471100000000, 0.0008010900000000, 0.0099479000000000 ] - [ 0.0053159400000000, 0.0008150700000000, 0.0096793200000000 ] - [ -0.0038405200000000, 0.0008192900000000, 0.0121884200000000 ] - [ -0.0056841100000000, 0.0011953100000000, 0.0104957900000000 ] - [ 0.0054904100000000, -0.0013396900000000, 0.0097591400000000 ] - [ 0.0055539600000000, -0.0007313300000000, 0.0098153600000000 ] - [ 0.0175527800000000, -0.0056453200000000, 0.0034304100000000 ] - [ 0.0175985100000000, -0.0057593800000000, 0.0032797300000000 ] - [ -0.0177392900000000, 0.0057620600000000, 0.0032754800000000 ] - [ -0.0176589100000000, 0.0057213300000000, 0.0033016300000000 ] - [ 0.0137688700000000, 0.0081978500000000, 0.0001608200000000 ] - [ 0.0176154600000000, 0.0054343100000000, 0.0034060500000000 ] - [ -0.0195999300000000, -0.0078300700000000, 0.0005381000000000 ] - [ -0.0175820400000000, -0.0056035900000000, 0.0032711600000000 ] - [ 0.0223526100000000, 0.0154244600000000, 0.0927676600000000 ] - [ -0.0078974800000000, 0.0036674500000000, 0.0133446200000000 ] - [ 0.0079743400000000, -0.0036465200000000, 0.0130060600000000 ] - [ 0.0076869300000000, -0.0031658500000000, 0.0124144200000000 ] - [ -0.0079231800000000, -0.0035577200000000, 0.0132977700000000 ] - [ -0.0078623500000000, -0.0035532700000000, 0.0130251600000000 ] - [ 0.0077951300000000, 0.0035478400000000, 0.0130748900000000 ] - [ 0.0077420800000000, 0.0035515500000000, 0.0130748100000000 ] - [ 0.0056283400000000, 0.0242904800000000, 0.0136381700000000 ] - [ 0.0091850700000000, 0.0215957100000000, 0.0181657900000000 ] - [ -0.0090665500000000, -0.0215361700000000, 0.0181491800000000 ] - [ -0.0135616800000000, -0.0242949500000000, 0.0133985700000000 ] - [ 0.0091319000000000, -0.0216815300000000, 0.0180436900000000 ] - [ 0.0090235000000000, -0.0216689700000000, 0.0179412200000000 ] - [ -0.0091539700000000, 0.0216151500000000, 0.0182314700000000 ] - [ -0.0091936500000000, 0.0216801200000000, 0.0181068200000000 ] - [ 0.0030288500000000, 0.0005279600000000, -0.0062138200000000 ] - [ 0.0024624600000000, 0.0005155700000000, -0.0057260400000000 ] - [ -0.0023192700000000, -0.0003465800000000, -0.0057186000000000 ] - [ -0.0020752900000000, -0.0006861200000000, -0.0054964900000000 ] - [ -0.0356027300000000, 0.0001018600000000, -0.0407652600000000 ] - [ 0.0025239100000000, -0.0004448000000000, -0.0061984100000000 ] - [ -0.0032719300000000, 0.0014963700000000, -0.0053680200000000 ] - [ -0.0032792000000000, -0.0007408500000000, -0.0051815900000000 ] - [ 0.0009258600000000, 0.0037297200000000, -0.0098378500000000 ] - [ 0.0003265800000000, 0.0033899200000000, -0.0101250400000000 ] - [ -0.0038255700000000, -0.0027832200000000, 0.0003116200000000 ] - [ -0.0035123700000000, -0.0028095900000000, 0.0003112700000000 ] - [ 0.0033714100000000, 0.0028379500000000, 0.0004018300000000 ] - [ 0.0035501800000000, 0.0027233300000000, 0.0002171800000000 ] - [ -0.0033854400000000, 0.0026707400000000, 0.0004436400000000 ] - [ -0.0034868600000000, 0.0027765400000000, 0.0003153700000000 ] - [ 0.0017018100000000, 0.0022575700000000, 0.0003675100000000 ] - [ 0.0019400700000000, 0.0023036700000000, 0.0002126800000000 ] - [ 0.0010086100000000, -0.0202684400000000, -0.0059687100000000 ] - [ -0.0017347100000000, -0.0023062600000000, 0.0000317600000000 ] - [ 0.0021208800000000, -0.0022260300000000, 0.0001415800000000 ] - [ 0.0020002000000000, -0.0022870700000000, 0.0001686000000000 ] - [ -0.0019301200000000, 0.0022834900000000, 0.0001499400000000 ] - [ -0.0019318500000000, 0.0023140700000000, 0.0001344300000000 ] - [ -0.0079399900000000, 0.0051149600000000, -0.0053446100000000 ] - [ -0.0076455800000000, 0.0049769500000000, -0.0051322300000000 ] - [ 0.0077039800000000, -0.0048796400000000, -0.0051492900000000 ] - [ 0.0073980800000000, -0.0049325600000000, -0.0053602600000000 ] - [ -0.0076153300000000, -0.0046583800000000, -0.0040306500000000 ] - [ -0.0076792300000000, -0.0047620000000000, -0.0051275100000000 ] - [ 0.0077193700000000, 0.0050583600000000, -0.0052886900000000 ] - [ 0.0077043800000000, 0.0049422600000000, -0.0051468300000000 ] - [ 0.0022344900000000, 0.0053930500000000, -0.0066601700000000 ] - [ 0.0022178200000000, 0.0053690800000000, -0.0067011200000000 ] - [ -0.0022008300000000, -0.0053391800000000, -0.0067209500000000 ] - [ -0.0021564600000000, -0.0053020900000000, -0.0066967800000000 ] - [ 0.0020219400000000, -0.0056238200000000, -0.0057788200000000 ] - [ 0.0021791700000000, -0.0053817200000000, -0.0066088200000000 ] - [ -0.0021482600000000, 0.0053400600000000, -0.0068087600000000 ] - [ -0.0029996800000000, 0.0046908200000000, -0.0041718100000000 ] - [ -0.0003011100000000, -0.0033811200000000, -0.0101841300000000 ] - [ 0.0000301600000000, -0.0035922200000000, -0.0102855600000000 ] - [ 0.0036518400000000, -0.0028295500000000, -0.0002668300000000 ] - [ 0.0036485600000000, -0.0025548500000000, 0.0001530500000000 ] - [ -0.0001166200000000, 0.0034179400000000, -0.0103103900000000 ] - [ -0.0006806200000000, 0.0030217900000000, -0.0100091000000000 ] - [ 0.0001378700000000, -0.0036722700000000, -0.0100842400000000 ] - [ 0.0002957200000000, -0.0034196700000000, -0.0101443700000000 ] - [ -0.0039577600000000, 0.0058259200000000, 0.0059908300000000 ] - [ -0.0040111700000000, 0.0058186600000000, 0.0059513700000000 ] - [ 0.0039769500000000, -0.0057962700000000, 0.0059405600000000 ] - [ 0.0040461700000000, -0.0057733600000000, 0.0059342000000000 ] - [ 0.0022082500000000, -0.0009779900000000, -0.0032430400000000 ] - [ -0.0038614800000000, -0.0058048600000000, 0.0059122100000000 ] - [ 0.0040176200000000, 0.0058133500000000, 0.0060293400000000 ] - [ 0.0037011700000000, 0.0050020400000000, 0.0050842800000000 ] - [ 0.0065732700000000, -0.0024290400000000, -0.0137551300000000 ] - [ 0.0066152500000000, -0.0023443800000000, -0.0134128700000000 ] - [ -0.0066210600000000, 0.0017838700000000, -0.0136337300000000 ] - [ -0.0068133800000000, 0.0023125900000000, -0.0138522100000000 ] - [ 0.0066600600000000, 0.0023395800000000, -0.0134172800000000 ] - [ 0.0066060400000000, 0.0023174400000000, -0.0134506300000000 ] - [ -0.0065545700000000, -0.0023345900000000, -0.0134708100000000 ] - [ -0.0065154600000000, -0.0022999600000000, -0.0134664300000000 ] - [ 0.0015430700000000, 0.0182023300000000, 0.0004411300000000 ] - [ -0.0086041200000000, 0.0170449500000000, 0.0067998000000000 ] - [ 0.0086015400000000, -0.0171164200000000, 0.0068146500000000 ] - [ 0.0083713600000000, -0.0179765300000000, 0.0074265900000000 ] - [ -0.0087716500000000, -0.0170167900000000, 0.0063178000000000 ] - [ -0.0086270600000000, -0.0170403800000000, 0.0067927900000000 ] - [ 0.0086130600000000, 0.0170393100000000, 0.0067881900000000 ] - [ 0.0086223500000000, 0.0170650900000000, 0.0067634900000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031523100000000, -0.0078975000000000, -0.0045400600000000 ] - [ -0.0027207100000000, -0.0078367200000000, -0.0044591100000000 ] - [ 0.0027879000000000, 0.0076296400000000, -0.0043417100000000 ] - [ 0.0051497300000000, 0.0093287500000000, -0.0035919300000000 ] - [ -0.0023238600000000, 0.0077848900000000, -0.0042330800000000 ] - [ -0.0026745100000000, 0.0077487200000000, -0.0043790900000000 ] - [ 0.0029223200000000, -0.0076785600000000, -0.0044744800000000 ] - [ 0.0046897400000000, -0.0076266400000000, -0.0057737600000000 ] - [ 0.0016365200000000, -0.0428835800000000, -0.0107962300000000 ] - [ -0.0013930300000000, -0.0438905100000000, -0.0124234200000000 ] - [ 0.0016163100000000, 0.0438678600000000, -0.0124738600000000 ] - [ 0.0020859600000000, 0.0438018500000000, -0.0125211600000000 ] - [ 0.0018814400000000, 0.0416709800000000, -0.0135627700000000 ] - [ -0.0015128300000000, 0.0439181800000000, -0.0124718900000000 ] - [ 0.0013829000000000, -0.0438726100000000, -0.0124727200000000 ] - [ 0.0007623200000000, -0.0443962100000000, -0.0127295800000000 ] - [ -0.0035151600000000, 0.0009268300000000, 0.0071871100000000 ] - [ -0.0057720500000000, -0.0013265700000000, 0.0103553200000000 ] - [ 0.0061518900000000, 0.0006317400000000, 0.0102831800000000 ] - [ 0.0060927300000000, 0.0010141600000000, 0.0103920900000000 ] - [ -0.0055694800000000, 0.0008881700000000, 0.0103473400000000 ] - [ -0.0056554500000000, 0.0011927300000000, 0.0101731200000000 ] - [ 0.0055982600000000, -0.0008521700000000, 0.0103904600000000 ] - [ 0.0063007900000000, -0.0041821600000000, 0.0138687400000000 ] - [ 0.0177053500000000, -0.0056518700000000, 0.0033775700000000 ] - [ 0.0176410200000000, -0.0057197300000000, 0.0033282600000000 ] - [ -0.0174988100000000, 0.0056894300000000, 0.0033495000000000 ] - [ -0.0172963800000000, 0.0056148300000000, 0.0032754400000000 ] - [ 0.0178486800000000, 0.0054492000000000, 0.0035694800000000 ] - [ 0.0177695500000000, 0.0059605700000000, 0.0030605900000000 ] - [ -0.0186459000000000, -0.0055228300000000, 0.0031617600000000 ] - [ -0.0194710500000000, -0.0066323000000000, 0.0031936000000000 ] - [ -0.0061885000000000, 0.0010996900000000, 0.0165470100000000 ] - [ -0.0079955000000000, 0.0035604400000000, 0.0130031300000000 ] - [ 0.0077336600000000, -0.0036244000000000, 0.0131224900000000 ] - [ 0.0087861600000000, -0.0002230300000000, 0.0085553900000000 ] - [ -0.0075930700000000, -0.0034986100000000, 0.0130563900000000 ] - [ -0.0076851100000000, -0.0036952300000000, 0.0131651000000000 ] - [ 0.0080461600000000, 0.0036953100000000, 0.0129947100000000 ] - [ 0.0082562700000000, 0.0034939200000000, 0.0130332700000000 ] - [ -0.0294546000000000, 0.0306178200000000, 0.0258416000000000 ] - [ 0.0092235000000000, 0.0215927600000000, 0.0181682000000000 ] - [ -0.0091461900000000, -0.0216158100000000, 0.0181477200000000 ] - [ -0.0090613000000000, -0.0217077300000000, 0.0181340900000000 ] - [ 0.0094767700000000, -0.0216400200000000, 0.0181638400000000 ] - [ 0.0093469500000000, -0.0215792700000000, 0.0181298400000000 ] - [ -0.0088612700000000, 0.0218890600000000, 0.0177820900000000 ] - [ -0.0088620900000000, 0.0213083300000000, 0.0183662500000000 ] - [ 0.0016813300000000, 0.0009241200000000, -0.0056780500000000 ] - [ 0.0025758100000000, 0.0008284000000000, -0.0059349100000000 ] - [ -0.0029103100000000, -0.0005577100000000, -0.0058861100000000 ] - [ -0.0030236200000000, -0.0004947400000000, -0.0057084600000000 ] - [ 0.0017418000000000, -0.0006661600000000, -0.0059936200000000 ] - [ 0.0027188200000000, -0.0008272500000000, -0.0056282000000000 ] - [ -0.0023110500000000, 0.0004313700000000, -0.0059009200000000 ] - [ 0.0048193800000000, -0.0004970400000000, -0.0050666600000000 ] - [ 0.0001452400000000, 0.0034425100000000, -0.0101412800000000 ] - [ 0.0003016300000000, 0.0034831900000000, -0.0100908500000000 ] - [ -0.0042276700000000, -0.0029283900000000, 0.0005033200000000 ] - [ -0.0035471800000000, -0.0028006700000000, 0.0003298400000000 ] - [ 0.0035492700000000, 0.0027995200000000, 0.0003047100000000 ] - [ 0.0036590800000000, 0.0027801000000000, 0.0000821100000000 ] - [ -0.0031541400000000, 0.0042717700000000, 0.0009599900000000 ] - [ -0.0034198800000000, 0.0028523200000000, 0.0003491200000000 ] - [ 0.0020436300000000, 0.0023928400000000, 0.0003824200000000 ] - [ 0.0019481500000000, 0.0018572100000000, 0.0004548100000000 ] - [ -0.0017878300000000, -0.0023272400000000, 0.0003946700000000 ] - [ -0.0017200900000000, -0.0022393600000000, 0.0001294000000000 ] - [ 0.0017118500000000, -0.0023347600000000, 0.0000944900000000 ] - [ 0.0019243500000000, -0.0023226700000000, 0.0001192500000000 ] - [ -0.0020517400000000, 0.0022882800000000, 0.0001120700000000 ] - [ -0.0024287600000000, 0.0022229700000000, 0.0000944000000000 ] - [ -0.0074077900000000, 0.0045041900000000, -0.0050818000000000 ] - [ -0.0076077500000000, 0.0048837500000000, -0.0051553500000000 ] - [ 0.0075769700000000, -0.0049329200000000, -0.0051363800000000 ] - [ 0.0073035900000000, -0.0045586100000000, -0.0051946000000000 ] - [ -0.0078403300000000, -0.0048806100000000, -0.0048092800000000 ] - [ -0.0077449200000000, -0.0049584200000000, -0.0051590100000000 ] - [ 0.0077069300000000, 0.0047780600000000, -0.0051438600000000 ] - [ 0.0076732100000000, 0.0041651200000000, -0.0056087600000000 ] - [ 0.0021735600000000, 0.0050371600000000, -0.0068221700000000 ] - [ 0.0021056100000000, 0.0054246300000000, -0.0066549400000000 ] - [ -0.0022831600000000, -0.0053896700000000, -0.0066938800000000 ] - [ -0.0022753100000000, -0.0053494900000000, -0.0066462300000000 ] - [ 0.0028183200000000, -0.0050378000000000, -0.0072825500000000 ] - [ 0.0022517000000000, -0.0053790200000000, -0.0066989900000000 ] - [ -0.0020905600000000, 0.0053583800000000, -0.0066800200000000 ] - [ -0.0037266700000000, 0.0087931900000000, -0.0018686100000000 ] - [ -0.0002935800000000, -0.0034089900000000, -0.0102189600000000 ] - [ 0.0145216400000000, -0.0073406000000000, -0.0147067300000000 ] - [ 0.0034415100000000, -0.0027477400000000, 0.0003357500000000 ] - [ 0.0034106200000000, -0.0027116000000000, 0.0002740100000000 ] - [ -0.0004342700000000, 0.0035298400000000, -0.0102792200000000 ] - [ -0.0005341400000000, 0.0029136500000000, -0.0099128000000000 ] - [ 0.0004173200000000, -0.0033766000000000, -0.0102488200000000 ] - [ 0.0003059100000000, -0.0030291400000000, -0.0105957300000000 ] - [ -0.0042962100000000, 0.0055799400000000, 0.0061082500000000 ] - [ -0.0041585400000000, 0.0058291600000000, 0.0060471600000000 ] - [ 0.0039228100000000, -0.0058519800000000, 0.0059466000000000 ] - [ 0.0038576000000000, -0.0058167100000000, 0.0059131100000000 ] - [ -0.0013561200000000, -0.0055234200000000, 0.0043616400000000 ] - [ -0.0039378400000000, -0.0058318100000000, 0.0059456400000000 ] - [ 0.0040672300000000, 0.0058332600000000, 0.0059576100000000 ] - [ 0.0043648100000000, 0.0060085300000000, 0.0064085100000000 ] - [ 0.0075772500000000, -0.0085271800000000, -0.0196452900000000 ] - [ 0.0067908800000000, -0.0022273000000000, -0.0135240300000000 ] - [ -0.0065173000000000, 0.0023780200000000, -0.0134265200000000 ] - [ -0.0063973200000000, 0.0024618000000000, -0.0135554600000000 ] - [ 0.0058352800000000, 0.0023183200000000, -0.0135107900000000 ] - [ 0.0064910200000000, 0.0023301600000000, -0.0134599900000000 ] - [ -0.0066923900000000, -0.0023819300000000, -0.0134462600000000 ] - [ -0.0066887600000000, -0.0025373300000000, -0.0133175500000000 ] - [ -0.0082598100000000, 0.0169989400000000, 0.0066928500000000 ] - [ -0.0084712200000000, 0.0171942100000000, 0.0068023000000000 ] - [ 0.0085805400000000, -0.0168960700000000, 0.0068142600000000 ] - [ 0.0085816800000000, -0.0165276400000000, 0.0065843100000000 ] - [ -0.0087393200000000, -0.0170486700000000, 0.0067500600000000 ] - [ -0.0086980700000000, -0.0170686400000000, 0.0068264900000000 ] - [ 0.0086453800000000, 0.0169817700000000, 0.0068243700000000 ] - [ 0.0089482200000000, 0.0166374400000000, 0.0073302800000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0024137200000000, -0.0075869700000000, -0.0042500400000000 ] - [ -0.0028490900000000, -0.0076470200000000, -0.0043376200000000 ] - [ 0.0027818100000000, 0.0078538800000000, -0.0044549000000000 ] - [ 0.0004627000000000, 0.0061927300000000, -0.0051816000000000 ] - [ -0.0032469300000000, 0.0076982100000000, -0.0045662800000000 ] - [ -0.0028949500000000, 0.0077355400000000, -0.0044185000000000 ] - [ 0.0026470300000000, -0.0078060600000000, -0.0043221400000000 ] - [ 0.0008292100000000, -0.0078338000000000, -0.0029957000000000 ] - [ -0.0046746900000000, -0.0448196200000000, -0.0141702000000000 ] - [ -0.0016048400000000, -0.0437987200000000, -0.0125237700000000 ] - [ 0.0013827700000000, 0.0438217600000000, -0.0124745400000000 ] - [ 0.0009145900000000, 0.0438853200000000, -0.0124244900000000 ] - [ -0.0048427500000000, 0.0459963400000000, -0.0113984600000000 ] - [ -0.0014851900000000, 0.0437702700000000, -0.0124773000000000 ] - [ 0.0016133500000000, -0.0438147400000000, -0.0124751800000000 ] - [ 0.0022296300000000, -0.0432885200000000, -0.0122173000000000 ] - [ -0.0080338600000000, -0.0029040900000000, 0.0134608300000000 ] - [ -0.0057758300000000, -0.0006392000000000, 0.0102787500000000 ] - [ 0.0053988200000000, 0.0013307300000000, 0.0103514100000000 ] - [ 0.0054576100000000, 0.0009482000000000, 0.0102439500000000 ] - [ -0.0059768500000000, 0.0010749700000000, 0.0102881200000000 ] - [ -0.0058932500000000, 0.0007738800000000, 0.0104623700000000 ] - [ 0.0059486500000000, -0.0011120500000000, 0.0102429100000000 ] - [ 0.0052288300000000, 0.0022422800000000, 0.0067176500000000 ] - [ 0.0175562600000000, -0.0057489900000000, 0.0032758300000000 ] - [ 0.0176188500000000, -0.0056787300000000, 0.0033266600000000 ] - [ -0.0177599200000000, 0.0057104200000000, 0.0033051200000000 ] - [ -0.0179634500000000, 0.0057834600000000, 0.0033802900000000 ] - [ 0.0174107900000000, 0.0059482800000000, 0.0030855100000000 ] - [ 0.0174887100000000, 0.0054390000000000, 0.0035956800000000 ] - [ -0.0166035000000000, -0.0058697100000000, 0.0034901000000000 ] - [ -0.0157782600000000, -0.0047776700000000, 0.0034727900000000 ] - [ -0.0095012200000000, 0.0060168900000000, 0.0096280700000000 ] - [ -0.0076794900000000, 0.0035727100000000, 0.0131461800000000 ] - [ 0.0079415600000000, -0.0035083700000000, 0.0130283700000000 ] - [ 0.0069016700000000, -0.0068993200000000, 0.0175517700000000 ] - [ -0.0080803700000000, -0.0036336100000000, 0.0130932300000000 ] - [ -0.0079881500000000, -0.0034368400000000, 0.0129838000000000 ] - [ 0.0076302100000000, 0.0034380500000000, 0.0131553700000000 ] - [ 0.0074189800000000, 0.0036400800000000, 0.0131169800000000 ] - [ 0.0485002100000000, 0.0131189000000000, 0.0099687900000000 ] - [ 0.0090010100000000, 0.0217097500000000, 0.0181228300000000 ] - [ -0.0090806300000000, -0.0216928400000000, 0.0181438900000000 ] - [ -0.0091649800000000, -0.0216016600000000, 0.0181578800000000 ] - [ 0.0087508900000000, -0.0216694400000000, 0.0181276100000000 ] - [ 0.0088796800000000, -0.0217291400000000, 0.0181593900000000 ] - [ -0.0093633600000000, 0.0214208700000000, 0.0185097400000000 ] - [ -0.0093641600000000, 0.0220023100000000, 0.0179252900000000 ] - [ 0.0033476800000000, 0.0001297700000000, -0.0058793800000000 ] - [ 0.0024634400000000, 0.0002253000000000, -0.0056299300000000 ] - [ -0.0021391300000000, -0.0004867700000000, -0.0056763800000000 ] - [ -0.0020268700000000, -0.0005475600000000, -0.0058565600000000 ] - [ 0.0033021100000000, -0.0003765000000000, -0.0055721300000000 ] - [ 0.0023257500000000, -0.0002193500000000, -0.0059383000000000 ] - [ -0.0027354100000000, 0.0006246500000000, -0.0056584900000000 ] - [ -0.0098770800000000, 0.0012188600000000, -0.0062556300000000 ] - [ 0.0004888900000000, 0.0033906600000000, -0.0102033200000000 ] - [ 0.0003331800000000, 0.0033486500000000, -0.0102530100000000 ] - [ -0.0027889500000000, -0.0026779200000000, 0.0001257800000000 ] - [ -0.0034667500000000, -0.0028034900000000, 0.0002986300000000 ] - [ 0.0034645500000000, 0.0028030400000000, 0.0003230600000000 ] - [ 0.0033562700000000, 0.0028244800000000, 0.0005514000000000 ] - [ -0.0038494800000000, 0.0013085100000000, -0.0003453400000000 ] - [ -0.0035950800000000, 0.0027492300000000, 0.0002783300000000 ] - [ 0.0018900400000000, 0.0021660500000000, -0.0000595600000000 ] - [ 0.0019865900000000, 0.0026976600000000, -0.0001313500000000 ] - [ -0.0021450300000000, -0.0022342400000000, -0.0000682900000000 ] - [ -0.0022136000000000, -0.0023245000000000, 0.0001962400000000 ] - [ 0.0022222700000000, -0.0022255300000000, 0.0002308000000000 ] - [ 0.0020084700000000, -0.0022371000000000, 0.0002045900000000 ] - [ -0.0018817900000000, 0.0022722500000000, 0.0002136300000000 ] - [ -0.0015068000000000, 0.0023389200000000, 0.0002324500000000 ] - [ -0.0078948600000000, 0.0052948900000000, -0.0052047600000000 ] - [ -0.0076978500000000, 0.0049109100000000, -0.0051312900000000 ] - [ 0.0077295500000000, -0.0048632800000000, -0.0051478300000000 ] - [ 0.0080005900000000, -0.0052327700000000, -0.0050906700000000 ] - [ -0.0074666900000000, -0.0049156100000000, -0.0054730100000000 ] - [ -0.0075615800000000, -0.0048374100000000, -0.0051259400000000 ] - [ 0.0076017100000000, 0.0050136500000000, -0.0051433400000000 ] - [ 0.0076433100000000, 0.0056321000000000, -0.0046760700000000 ] - [ 0.0021926600000000, 0.0056910900000000, -0.0065459600000000 ] - [ 0.0022633000000000, 0.0053011200000000, -0.0067148100000000 ] - [ -0.0020855900000000, -0.0053408800000000, -0.0066752900000000 ] - [ -0.0020909800000000, -0.0053807500000000, -0.0067232000000000 ] - [ 0.0015565300000000, -0.0056921400000000, -0.0060990900000000 ] - [ 0.0021168000000000, -0.0053504600000000, -0.0066702900000000 ] - [ -0.0022765100000000, 0.0053682300000000, -0.0066887200000000 ] - [ -0.0007245500000000, 0.0018677000000000, -0.0115883100000000 ] - [ -0.0003401400000000, -0.0034278200000000, -0.0101258100000000 ] - [ -0.0160141900000000, 0.0006071200000000, -0.0051793100000000 ] - [ 0.0035725800000000, -0.0028558900000000, 0.0002915600000000 ] - [ 0.0036034800000000, -0.0028922500000000, 0.0003522200000000 ] - [ -0.0001990400000000, 0.0033036000000000, -0.0100669900000000 ] - [ -0.0001009900000000, 0.0039152100000000, -0.0104287300000000 ] - [ 0.0002169200000000, -0.0034573700000000, -0.0100934300000000 ] - [ 0.0003267700000000, -0.0038098900000000, -0.0097480200000000 ] - [ -0.0037298800000000, 0.0060614100000000, 0.0058092700000000 ] - [ -0.0038700400000000, 0.0058133800000000, 0.0058720600000000 ] - [ 0.0041037200000000, -0.0057893300000000, 0.0059741000000000 ] - [ 0.0041685000000000, -0.0058243400000000, 0.0060066000000000 ] - [ -0.0064750700000000, -0.0061527200000000, 0.0075646800000000 ] - [ -0.0040880600000000, -0.0058096100000000, 0.0059748400000000 ] - [ 0.0039594000000000, 0.0058084900000000, 0.0059624900000000 ] - [ 0.0036629400000000, 0.0056365500000000, 0.0055127600000000 ] - [ 0.0055429800000000, 0.0037345400000000, -0.0073694900000000 ] - [ 0.0063992800000000, -0.0024374900000000, -0.0133901300000000 ] - [ -0.0066710200000000, 0.0022880300000000, -0.0134905300000000 ] - [ -0.0067934200000000, 0.0022053500000000, -0.0133634500000000 ] - [ 0.0073599600000000, 0.0023488500000000, -0.0134060300000000 ] - [ 0.0066984000000000, 0.0023355100000000, -0.0134568100000000 ] - [ -0.0064973200000000, -0.0022850700000000, -0.0134711300000000 ] - [ -0.0065001000000000, -0.0021269700000000, -0.0135995800000000 ] - [ -0.0089421300000000, 0.0171252400000000, 0.0069310400000000 ] - [ -0.0087336700000000, 0.0169283700000000, 0.0068193100000000 ] - [ 0.0086246600000000, -0.0172251800000000, 0.0068079000000000 ] - [ 0.0086364900000000, -0.0175787100000000, 0.0070293700000000 ] - [ -0.0084667000000000, -0.0170755100000000, 0.0068720900000000 ] - [ -0.0085075600000000, -0.0170563100000000, 0.0067955900000000 ] - [ 0.0085600500000000, 0.0171405500000000, 0.0067966800000000 ] - [ 0.0082497000000000, 0.0174930700000000, 0.0062791200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024570300000000, -0.0076270500000000, -0.0026034400000000 ] - [ -0.0026449700000000, -0.0075119300000000, -0.0045863200000000 ] - [ 0.0028019900000000, 0.0078727200000000, -0.0043763500000000 ] - [ 0.0032073800000000, 0.0077583400000000, -0.0041938000000000 ] - [ -0.0025582400000000, 0.0077537100000000, -0.0042167600000000 ] - [ -0.0028638100000000, 0.0078021400000000, -0.0043969100000000 ] - [ 0.0028040000000000, -0.0074226100000000, -0.0045050500000000 ] - [ 0.0015746400000000, -0.0069673000000000, -0.0040988800000000 ] - [ 0.0002969000000000, -0.0440069000000000, -0.0116027300000000 ] - [ -0.0015938500000000, -0.0439027100000000, -0.0125610600000000 ] - [ 0.0015253300000000, 0.0439243200000000, -0.0124851400000000 ] - [ 0.0013469200000000, 0.0436751000000000, -0.0124006400000000 ] - [ -0.0036855600000000, 0.0451079500000000, -0.0113872100000000 ] - [ -0.0012294800000000, 0.0440899200000000, -0.0125214100000000 ] - [ 0.0014683600000000, -0.0434936000000000, -0.0124525400000000 ] - [ 0.0012108400000000, -0.0433165100000000, -0.0106845500000000 ] - [ -0.0038769300000000, 0.0004075400000000, 0.0074975300000000 ] - [ -0.0060169000000000, -0.0005002600000000, 0.0104685100000000 ] - [ 0.0056330800000000, 0.0013199300000000, 0.0103179800000000 ] - [ 0.0057648500000000, 0.0008269900000000, 0.0103842000000000 ] - [ -0.0061978800000000, 0.0008530600000000, 0.0101974100000000 ] - [ -0.0056749600000000, 0.0011062100000000, 0.0102149800000000 ] - [ 0.0056639200000000, -0.0004477800000000, 0.0105234800000000 ] - [ 0.0047927000000000, -0.0000797200000000, 0.0077595400000000 ] - [ 0.0177579900000000, -0.0061143400000000, 0.0031588500000000 ] - [ 0.0175066700000000, -0.0054462000000000, 0.0034184200000000 ] - [ -0.0176843900000000, 0.0059314300000000, 0.0032352300000000 ] - [ -0.0175263400000000, 0.0054288000000000, 0.0033707200000000 ] - [ 0.0171342600000000, 0.0060861300000000, 0.0027977700000000 ] - [ 0.0178902200000000, 0.0058249400000000, 0.0031159600000000 ] - [ -0.0176095100000000, 0.0020869500000000, 0.0035550200000000 ] - [ -0.0186945900000000, 0.0052062300000000, 0.0005096400000000 ] - [ -0.0107964400000000, 0.0043136000000000, 0.0104514200000000 ] - [ -0.0076596200000000, 0.0035715000000000, 0.0131347200000000 ] - [ 0.0076633400000000, -0.0032098800000000, 0.0131925900000000 ] - [ 0.0085325800000000, -0.0026548500000000, 0.0103767000000000 ] - [ -0.0077347400000000, -0.0036732100000000, 0.0130483200000000 ] - [ -0.0079824900000000, -0.0033930700000000, 0.0130612900000000 ] - [ 0.0078232400000000, 0.0036744100000000, 0.0130495500000000 ] - [ 0.0077580500000000, 0.0033944900000000, 0.0131163100000000 ] - [ 0.0177253300000000, -0.0864353600000000, 0.0472470400000000 ] - [ 0.0090558300000000, 0.0238866000000000, 0.0180932600000000 ] - [ -0.0090737600000000, -0.0214824600000000, 0.0182456000000000 ] - [ -0.0091641800000000, -0.0221581600000000, 0.0177257600000000 ] - [ 0.0090979500000000, -0.0214946100000000, 0.0181209900000000 ] - [ 0.0090370300000000, -0.0216996300000000, 0.0180678300000000 ] - [ -0.0087660800000000, 0.0218375600000000, 0.0176105400000000 ] - [ -0.0093471400000000, 0.0218363200000000, 0.0180461300000000 ] - [ 0.0011589000000000, 0.0013177400000000, -0.0050593000000000 ] - [ 0.0027702400000000, 0.0002562600000000, -0.0059122200000000 ] - [ -0.0024528700000000, -0.0006751800000000, -0.0056718000000000 ] - [ -0.0024773400000000, -0.0002701900000000, -0.0059124800000000 ] - [ 0.0040126800000000, 0.0005357200000000, -0.0049459100000000 ] - [ 0.0024043000000000, -0.0007767100000000, -0.0058605800000000 ] - [ -0.0021475600000000, -0.0009567000000000, -0.0070390600000000 ] - [ -0.0022874600000000, 0.0647231800000000, -0.0467911800000000 ] - [ 0.0003144600000000, 0.0035734700000000, -0.0101857600000000 ] - [ 0.0002995200000000, 0.0033045700000000, -0.0102178000000000 ] - [ -0.0031688200000000, -0.0026834100000000, 0.0002047800000000 ] - [ -0.0035367500000000, -0.0029606900000000, 0.0002869000000000 ] - [ 0.0035065800000000, 0.0026356100000000, 0.0003258700000000 ] - [ 0.0035800500000000, 0.0032408500000000, 0.0005563800000000 ] - [ -0.0023587000000000, 0.0028774500000000, 0.0002798800000000 ] - [ -0.0027399800000000, 0.0031344100000000, 0.0007195200000000 ] - [ 0.0020567300000000, 0.0019797700000000, -0.0001729000000000 ] - [ 0.0018044600000000, 0.0023595800000000, 0.0002165300000000 ] - [ -0.0016529500000000, -0.0023591200000000, -0.0000054800000000 ] - [ -0.0022629800000000, -0.0019670700000000, -0.0003025100000000 ] - [ 0.0018628100000000, -0.0021595800000000, 0.0001261300000000 ] - [ 0.0020294000000000, -0.0023785000000000, 0.0001404500000000 ] - [ -0.0019667200000000, 0.0021461300000000, 0.0001645300000000 ] - [ -0.0019028700000000, 0.0024617600000000, 0.0002173500000000 ] - [ -0.0072548900000000, 0.0052719300000000, -0.0047651100000000 ] - [ -0.0076738800000000, 0.0047365100000000, -0.0051811400000000 ] - [ 0.0076609800000000, -0.0050029600000000, -0.0051468600000000 ] - [ 0.0075662700000000, -0.0047281600000000, -0.0051570100000000 ] - [ -0.0076678800000000, -0.0049554000000000, -0.0053204000000000 ] - [ -0.0077106700000000, -0.0048627100000000, -0.0051025200000000 ] - [ 0.0075179700000000, 0.0044753000000000, -0.0049417300000000 ] - [ 0.0074352400000000, 0.0060741800000000, -0.0049751900000000 ] - [ 0.0020534000000000, 0.0052725000000000, -0.0067613600000000 ] - [ 0.0023041600000000, 0.0053791800000000, -0.0067159100000000 ] - [ -0.0021642200000000, -0.0053971500000000, -0.0066403900000000 ] - [ -0.0021126800000000, -0.0053337700000000, -0.0067451400000000 ] - [ 0.0015012700000000, -0.0050541000000000, -0.0063049200000000 ] - [ 0.0020681300000000, -0.0055788400000000, -0.0065834400000000 ] - [ -0.0022022000000000, 0.0052001000000000, -0.0068044400000000 ] - [ 0.0011347100000000, 0.0112574800000000, 0.0035636300000000 ] - [ -0.0002503100000000, -0.0036319500000000, -0.0101673700000000 ] - [ -0.0015672800000000, -0.0050943200000000, -0.0097069100000000 ] - [ 0.0035424500000000, -0.0028705700000000, 0.0002582600000000 ] - [ 0.0035094900000000, -0.0026953900000000, 0.0003130400000000 ] - [ -0.0002758800000000, 0.0033376400000000, -0.0101105700000000 ] - [ -0.0003787000000000, 0.0034172000000000, -0.0102143900000000 ] - [ 0.0003702200000000, -0.0035527400000000, -0.0101679300000000 ] - [ 0.0005134400000000, -0.0036009600000000, -0.0099780800000000 ] - [ -0.0042137400000000, 0.0056232300000000, 0.0059794300000000 ] - [ -0.0039353500000000, 0.0058599900000000, 0.0059657100000000 ] - [ 0.0039313100000000, -0.0058790300000000, 0.0059489800000000 ] - [ 0.0041300000000000, -0.0057848000000000, 0.0059550200000000 ] - [ -0.0042813500000000, -0.0064042200000000, 0.0056048700000000 ] - [ -0.0040982800000000, -0.0059746400000000, 0.0059907100000000 ] - [ 0.0039095600000000, 0.0055981000000000, 0.0059147500000000 ] - [ 0.0039231800000000, 0.0061847500000000, 0.0061448600000000 ] - [ -0.0006429200000000, 0.0070087200000000, -0.0036075000000000 ] - [ 0.0059653600000000, -0.0032696700000000, -0.0130740100000000 ] - [ -0.0065759100000000, 0.0021691300000000, -0.0134516200000000 ] - [ -0.0066111100000000, 0.0025961900000000, -0.0134506900000000 ] - [ 0.0063448700000000, 0.0022647500000000, -0.0134055300000000 ] - [ 0.0067174800000000, 0.0022756000000000, -0.0134682900000000 ] - [ -0.0066240900000000, -0.0024851600000000, -0.0134385300000000 ] - [ -0.0064978900000000, -0.0021270200000000, -0.0135542700000000 ] - [ -0.0086531800000000, 0.0175617600000000, 0.0067778300000000 ] - [ -0.0086961900000000, 0.0169146700000000, 0.0068563100000000 ] - [ 0.0086081700000000, -0.0172164500000000, 0.0068038200000000 ] - [ 0.0083329200000000, -0.0169790200000000, 0.0066883700000000 ] - [ -0.0085495200000000, -0.0170687100000000, 0.0068102600000000 ] - [ -0.0085697800000000, -0.0170683000000000, 0.0067990700000000 ] - [ 0.0086340300000000, 0.0168338900000000, 0.0067962700000000 ] - [ 0.0084536300000000, 0.0174051500000000, 0.0065682500000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0031112800000000, -0.0078609400000000, -0.0062056400000000 ] - [ -0.0029233600000000, -0.0079742000000000, -0.0042093300000000 ] - [ 0.0027684900000000, 0.0076134800000000, -0.0044203200000000 ] - [ 0.0023525900000000, 0.0077179800000000, -0.0046054900000000 ] - [ -0.0030126600000000, 0.0077306100000000, -0.0045810300000000 ] - [ -0.0027065400000000, 0.0076814800000000, -0.0044007200000000 ] - [ 0.0027663600000000, -0.0080614400000000, -0.0042903400000000 ] - [ 0.0040014400000000, -0.0085072600000000, -0.0047079800000000 ] - [ -0.0033063800000000, -0.0436744400000000, -0.0133452300000000 ] - [ -0.0014077000000000, -0.0437874000000000, -0.0123881700000000 ] - [ 0.0014722000000000, 0.0437651200000000, -0.0124630700000000 ] - [ 0.0016519100000000, 0.0440148700000000, -0.0125496100000000 ] - [ 0.0007062500000000, 0.0425731600000000, -0.0135672500000000 ] - [ -0.0017687400000000, 0.0435993600000000, -0.0124284300000000 ] - [ 0.0015305400000000, -0.0441938800000000, -0.0124958600000000 ] - [ 0.0017706100000000, -0.0443363600000000, -0.0142431800000000 ] - [ -0.0076668600000000, -0.0023500300000000, 0.0131286800000000 ] - [ -0.0055349300000000, -0.0014650000000000, 0.0101683200000000 ] - [ 0.0059168100000000, 0.0006445200000000, 0.0103178900000000 ] - [ 0.0057846100000000, 0.0011365300000000, 0.0102519000000000 ] - [ -0.0053501700000000, 0.0011103700000000, 0.0104367500000000 ] - [ -0.0058738800000000, 0.0008573200000000, 0.0104220400000000 ] - [ 0.0058871400000000, -0.0015182000000000, 0.0101077900000000 ] - [ 0.0067292500000000, -0.0018710700000000, 0.0128354000000000 ] - [ 0.0175008200000000, -0.0052861600000000, 0.0034956900000000 ] - [ 0.0177515800000000, -0.0059529000000000, 0.0032372600000000 ] - [ -0.0175749200000000, 0.0054687900000000, 0.0034194600000000 ] - [ -0.0177330000000000, 0.0059710300000000, 0.0032846100000000 ] - [ 0.0181272900000000, 0.0053112200000000, 0.0038580300000000 ] - [ 0.0173677900000000, 0.0055714200000000, 0.0035415600000000 ] - [ -0.0176520200000000, -0.0136042200000000, 0.0031101400000000 ] - [ -0.0165795100000000, -0.0163217300000000, 0.0061185200000000 ] - [ -0.0048973500000000, 0.0028621400000000, 0.0156875700000000 ] - [ -0.0080127000000000, 0.0035616300000000, 0.0130167200000000 ] - [ 0.0080140500000000, -0.0039214600000000, 0.0129543500000000 ] - [ 0.0071748800000000, -0.0044712000000000, 0.0157335900000000 ] - [ -0.0079402000000000, -0.0034599200000000, 0.0131011800000000 ] - [ -0.0076928800000000, -0.0037412400000000, 0.0130896100000000 ] - [ 0.0078510800000000, 0.0034606700000000, 0.0131009200000000 ] - [ 0.0079154700000000, 0.0037396500000000, 0.0130349200000000 ] - [ 0.0002224000000000, 0.1279001300000000, -0.0086201100000000 ] - [ 0.0091737400000000, 0.0194252500000000, 0.0181990900000000 ] - [ -0.0091515500000000, -0.0218268700000000, 0.0180456200000000 ] - [ -0.0090591100000000, -0.0211512600000000, 0.0185644500000000 ] - [ 0.0091283500000000, -0.0218154400000000, 0.0181697300000000 ] - [ 0.0091880200000000, -0.0216113800000000, 0.0182236000000000 ] - [ -0.0094611300000000, 0.0214715300000000, 0.0186803700000000 ] - [ -0.0088796600000000, 0.0214704800000000, 0.0182453900000000 ] - [ 0.0038782400000000, -0.0002629300000000, -0.0065028900000000 ] - [ 0.0022740900000000, 0.0008003600000000, -0.0056551200000000 ] - [ -0.0025941800000000, -0.0003693300000000, -0.0058910500000000 ] - [ -0.0025689600000000, -0.0007728900000000, -0.0056514700000000 ] - [ 0.0010351000000000, -0.0015795100000000, -0.0066110500000000 ] - [ 0.0026352000000000, -0.0002666600000000, -0.0057081100000000 ] - [ -0.0029021700000000, 0.0020056500000000, -0.0045011200000000 ] - [ -0.0028034000000000, -0.0616948000000000, 0.0332348700000000 ] - [ 0.0003196500000000, 0.0032589700000000, -0.0101587100000000 ] - [ 0.0003349000000000, 0.0035276200000000, -0.0101265200000000 ] - [ -0.0038449100000000, -0.0029204800000000, 0.0004225100000000 ] - [ -0.0034774400000000, -0.0026429900000000, 0.0003411200000000 ] - [ 0.0035072200000000, 0.0029664700000000, 0.0003019000000000 ] - [ 0.0034355600000000, 0.0023634900000000, 0.0000717100000000 ] - [ -0.0046689800000000, 0.0027426500000000, 0.0003528500000000 ] - [ -0.0042598700000000, 0.0024712300000000, -0.0000818000000000 ] - [ 0.0018774300000000, 0.0025771100000000, 0.0004951400000000 ] - [ 0.0021342400000000, 0.0021976500000000, 0.0001048300000000 ] - [ -0.0022814500000000, -0.0022074600000000, 0.0003316300000000 ] - [ -0.0016740500000000, -0.0025856100000000, 0.0006216200000000 ] - [ 0.0020716600000000, -0.0024001100000000, 0.0001993400000000 ] - [ 0.0019044400000000, -0.0021806700000000, 0.0001841500000000 ] - [ -0.0019663000000000, 0.0024141900000000, 0.0001610100000000 ] - [ -0.0020320200000000, 0.0020993000000000, 0.0001072200000000 ] - [ -0.0080530600000000, 0.0045287900000000, -0.0055213500000000 ] - [ -0.0076323200000000, 0.0050579800000000, -0.0051041000000000 ] - [ 0.0076472900000000, -0.0047922800000000, -0.0051378100000000 ] - [ 0.0077411600000000, -0.0050696400000000, -0.0051272500000000 ] - [ -0.0076386200000000, -0.0048408700000000, -0.0049635100000000 ] - [ -0.0075969400000000, -0.0049317200000000, -0.0051816600000000 ] - [ 0.0077906200000000, 0.0053218800000000, -0.0053481300000000 ] - [ 0.0078707300000000, 0.0037302800000000, -0.0053078300000000 ] - [ 0.0023181400000000, 0.0054535200000000, -0.0066068600000000 ] - [ 0.0020662400000000, 0.0053476500000000, -0.0066526000000000 ] - [ -0.0022031500000000, -0.0053325200000000, -0.0067287200000000 ] - [ -0.0022551700000000, -0.0053948300000000, -0.0066246600000000 ] - [ 0.0028659500000000, -0.0056681700000000, -0.0070632600000000 ] - [ 0.0022996200000000, -0.0051507200000000, -0.0067858800000000 ] - [ -0.0021673400000000, 0.0055283000000000, -0.0065689200000000 ] - [ -0.0054403600000000, -0.0006323300000000, -0.0167806900000000 ] - [ -0.0003803800000000, -0.0032047600000000, -0.0101785700000000 ] - [ 0.0009636700000000, -0.0017794100000000, -0.0106350900000000 ] - [ 0.0034720800000000, -0.0027330200000000, 0.0003699000000000 ] - [ 0.0035043400000000, -0.0029080300000000, 0.0003151000000000 ] - [ -0.0003570100000000, 0.0034957300000000, -0.0102348000000000 ] - [ -0.0002544600000000, 0.0034206600000000, -0.0101324700000000 ] - [ 0.0002625900000000, -0.0032819200000000, -0.0101732500000000 ] - [ 0.0001168300000000, -0.0032364800000000, -0.0103707900000000 ] - [ -0.0038111400000000, 0.0060196600000000, 0.0059398600000000 ] - [ -0.0040911300000000, 0.0057826200000000, 0.0059544700000000 ] - [ 0.0040956000000000, -0.0057623600000000, 0.0059713200000000 ] - [ 0.0038967200000000, -0.0058557200000000, 0.0059647500000000 ] - [ -0.0037541100000000, -0.0052224800000000, 0.0063240700000000 ] - [ -0.0039317000000000, -0.0056662900000000, 0.0059287300000000 ] - [ 0.0041161800000000, 0.0060436200000000, 0.0060053900000000 ] - [ 0.0041047500000000, 0.0054585800000000, 0.0057768000000000 ] - [ 0.0141134000000000, -0.0120210500000000, -0.0237282300000000 ] - [ 0.0072188200000000, -0.0014011500000000, -0.0138310900000000 ] - [ -0.0066132600000000, 0.0024970200000000, -0.0134659100000000 ] - [ -0.0065758100000000, 0.0020719500000000, -0.0134642900000000 ] - [ 0.0068458200000000, 0.0024030000000000, -0.0135113600000000 ] - [ 0.0064735500000000, 0.0023909000000000, -0.0134479700000000 ] - [ -0.0065648000000000, -0.0021813400000000, -0.0134782900000000 ] - [ -0.0066899300000000, -0.0025406800000000, -0.0133605800000000 ] - [ -0.0085536500000000, 0.0165646700000000, 0.0068416300000000 ] - [ -0.0085094900000000, 0.0172093000000000, 0.0067661000000000 ] - [ 0.0085967400000000, -0.0169064800000000, 0.0068169600000000 ] - [ 0.0088667900000000, -0.0171456200000000, 0.0069306100000000 ] - [ -0.0086553700000000, -0.0170560900000000, 0.0068113000000000 ] - [ -0.0086357300000000, -0.0170558400000000, 0.0068224600000000 ] - [ 0.0085717700000000, 0.0172913400000000, 0.0068249900000000 ] - [ 0.0087543600000000, 0.0167183200000000, 0.0070500300000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020479100000000, -0.0067334000000000, -0.0003147100000000 ] - [ -0.0030117900000000, -0.0075807700000000, -0.0041114800000000 ] - [ 0.0027900700000000, 0.0075782000000000, -0.0045362300000000 ] - [ 0.0039715500000000, 0.0079991700000000, -0.0042849600000000 ] - [ -0.0028041800000000, 0.0077901600000000, -0.0043946600000000 ] - [ -0.0027184000000000, 0.0077233300000000, -0.0043850700000000 ] - [ 0.0026867200000000, -0.0077950700000000, -0.0044957100000000 ] - [ 0.0014861200000000, -0.0079305800000000, -0.0041492000000000 ] - [ -0.0012214900000000, -0.0440526200000000, -0.0128047300000000 ] - [ -0.0014722000000000, -0.0438470200000000, -0.0124653800000000 ] - [ 0.0015034900000000, 0.0438012000000000, -0.0124958700000000 ] - [ 0.0014681800000000, 0.0437953500000000, -0.0122847100000000 ] - [ -0.0021273100000000, 0.0446359400000000, -0.0121166100000000 ] - [ -0.0016545200000000, 0.0436708000000000, -0.0125694700000000 ] - [ 0.0014444900000000, -0.0438054700000000, -0.0122589800000000 ] - [ 0.0029138000000000, -0.0443865600000000, -0.0102450900000000 ] - [ -0.0087392100000000, -0.0034441600000000, 0.0138244000000000 ] - [ -0.0057388100000000, -0.0005255900000000, 0.0104615400000000 ] - [ 0.0057789100000000, 0.0009985900000000, 0.0104095200000000 ] - [ 0.0055926600000000, 0.0009850500000000, 0.0102289500000000 ] - [ -0.0054108000000000, 0.0011453100000000, 0.0104132800000000 ] - [ -0.0059185700000000, 0.0008310300000000, 0.0104398500000000 ] - [ 0.0057503900000000, -0.0009707500000000, 0.0102529600000000 ] - [ 0.0079898300000000, -0.0053497300000000, 0.0147168900000000 ] - [ 0.0175893000000000, -0.0054170000000000, 0.0036580800000000 ] - [ 0.0175797000000000, -0.0058140800000000, 0.0034145800000000 ] - [ -0.0176313200000000, 0.0056148400000000, 0.0034067200000000 ] - [ -0.0176622700000000, 0.0057013200000000, 0.0031047900000000 ] - [ 0.0182275300000000, 0.0053150600000000, 0.0041971900000000 ] - [ 0.0173382800000000, 0.0054070900000000, 0.0038532200000000 ] - [ -0.0176363900000000, -0.0051722900000000, 0.0022493900000000 ] - [ -0.0176322800000000, -0.0041623700000000, 0.0013510400000000 ] - [ -0.0026398900000000, -0.0001532800000000, 0.0175777300000000 ] - [ -0.0078837900000000, 0.0034493800000000, 0.0130525900000000 ] - [ 0.0078335700000000, -0.0036042000000000, 0.0130686000000000 ] - [ 0.0055318400000000, -0.0085292700000000, 0.0178204200000000 ] - [ -0.0080148400000000, -0.0035831300000000, 0.0131743200000000 ] - [ -0.0077680100000000, -0.0036489400000000, 0.0132767800000000 ] - [ 0.0077760200000000, 0.0035168300000000, 0.0131110900000000 ] - [ 0.0079689400000000, 0.0035944100000000, 0.0129858400000000 ] - [ 0.0168770300000000, 0.0486484700000000, -0.0750586400000000 ] - [ 0.0091368700000000, 0.0216007300000000, 0.0181583400000000 ] - [ -0.0091165100000000, -0.0217513700000000, 0.0181318400000000 ] - [ -0.0091026600000000, -0.0212316300000000, 0.0185891900000000 ] - [ 0.0091324400000000, -0.0216274200000000, 0.0181129400000000 ] - [ 0.0090998200000000, -0.0215738300000000, 0.0180637000000000 ] - [ -0.0093364100000000, 0.0215499400000000, 0.0187832200000000 ] - [ -0.0087516900000000, 0.0211176100000000, 0.0187776400000000 ] - [ 0.0038711000000000, -0.0004475300000000, -0.0067095200000000 ] - [ 0.0028022700000000, 0.0010783000000000, -0.0061536000000000 ] - [ -0.0024777600000000, -0.0005481300000000, -0.0058224400000000 ] - [ -0.0025024400000000, -0.0005675400000000, -0.0053967100000000 ] - [ 0.0007544400000000, -0.0022019000000000, -0.0070095200000000 ] - [ 0.0023766400000000, -0.0001286300000000, -0.0059160800000000 ] - [ -0.0024966000000000, 0.0008956600000000, -0.0056300400000000 ] - [ -0.0035315200000000, -0.0380125900000000, 0.0329580000000000 ] - [ 0.0003637300000000, 0.0033872000000000, -0.0101959900000000 ] - [ 0.0003033400000000, 0.0034671000000000, -0.0101814400000000 ] - [ -0.0034356700000000, -0.0028879500000000, 0.0003564300000000 ] - [ -0.0034734500000000, -0.0027718800000000, 0.0003193200000000 ] - [ 0.0035148900000000, 0.0028173500000000, 0.0002841900000000 ] - [ 0.0032182900000000, 0.0027910700000000, 0.0006579100000000 ] - [ -0.0023180800000000, 0.0036028000000000, 0.0005609800000000 ] - [ -0.0033815400000000, 0.0028702100000000, 0.0003763400000000 ] - [ 0.0023714000000000, 0.0020079100000000, -0.0001408900000000 ] - [ 0.0023312400000000, 0.0025406600000000, -0.0003240000000000 ] - [ -0.0020617500000000, -0.0019497500000000, 0.0005467900000000 ] - [ -0.0018874600000000, -0.0018468200000000, 0.0002031400000000 ] - [ 0.0019694600000000, -0.0023231400000000, 0.0001756600000000 ] - [ 0.0019583700000000, -0.0022300100000000, 0.0001873000000000 ] - [ -0.0019543100000000, 0.0023214500000000, 0.0001520600000000 ] - [ -0.0016767000000000, 0.0022959500000000, 0.0002607000000000 ] - [ -0.0073110800000000, 0.0043691900000000, -0.0045649400000000 ] - [ -0.0076997900000000, 0.0049143400000000, -0.0051221100000000 ] - [ 0.0076344200000000, -0.0048253500000000, -0.0051286600000000 ] - [ 0.0075665100000000, -0.0046762600000000, -0.0051735300000000 ] - [ -0.0077198900000000, -0.0049159400000000, -0.0052857900000000 ] - [ -0.0075898400000000, -0.0048522900000000, -0.0051121400000000 ] - [ 0.0076010900000000, 0.0052566900000000, -0.0050799800000000 ] - [ 0.0070280100000000, 0.0055208200000000, -0.0050845000000000 ] - [ 0.0020672100000000, 0.0053257800000000, -0.0067732200000000 ] - [ 0.0021515000000000, 0.0054370000000000, -0.0066833400000000 ] - [ -0.0021800300000000, -0.0053228800000000, -0.0066606700000000 ] - [ -0.0021124700000000, -0.0054240600000000, -0.0066865500000000 ] - [ 0.0020631800000000, -0.0059136500000000, -0.0063991500000000 ] - [ 0.0021742700000000, -0.0053173200000000, -0.0066735700000000 ] - [ -0.0022260700000000, 0.0054094300000000, -0.0067126200000000 ] - [ -0.0000405000000000, 0.0212950700000000, 0.0191918700000000 ] - [ -0.0003340800000000, -0.0033943300000000, -0.0100358600000000 ] - [ -0.0083060900000000, -0.0011701000000000, -0.0091256500000000 ] - [ 0.0034738600000000, -0.0027789700000000, 0.0004136900000000 ] - [ 0.0035440300000000, -0.0029170200000000, 0.0002828400000000 ] - [ -0.0003461100000000, 0.0034774700000000, -0.0101282200000000 ] - [ -0.0003132400000000, 0.0031892800000000, -0.0100845200000000 ] - [ 0.0001634200000000, -0.0037244600000000, -0.0102766000000000 ] - [ -0.0001079200000000, -0.0029885800000000, -0.0108949900000000 ] - [ -0.0039890400000000, 0.0058423000000000, 0.0060448300000000 ] - [ -0.0038926200000000, 0.0057363800000000, 0.0059417400000000 ] - [ 0.0040476900000000, -0.0058030000000000, 0.0059445200000000 ] - [ 0.0038802400000000, -0.0058756100000000, 0.0059240200000000 ] - [ -0.0040591400000000, -0.0064419200000000, 0.0048418600000000 ] - [ -0.0039845400000000, -0.0057536200000000, 0.0059523700000000 ] - [ 0.0040912200000000, 0.0059602500000000, 0.0059217000000000 ] - [ 0.0040177300000000, 0.0058405000000000, 0.0050418100000000 ] - [ 0.0013370900000000, 0.0047156000000000, -0.0071699500000000 ] - [ 0.0065441100000000, -0.0023764000000000, -0.0131224000000000 ] - [ -0.0065726000000000, 0.0024071500000000, -0.0134423300000000 ] - [ -0.0065462100000000, 0.0023662800000000, -0.0136000400000000 ] - [ 0.0065814800000000, 0.0023052500000000, -0.0134890800000000 ] - [ 0.0065825800000000, 0.0023443600000000, -0.0134452600000000 ] - [ -0.0065761600000000, -0.0022711500000000, -0.0134523700000000 ] - [ -0.0066116300000000, -0.0023258400000000, -0.0136625600000000 ] - [ -0.0085301900000000, 0.0165942900000000, 0.0063507900000000 ] - [ -0.0086366800000000, 0.0170682600000000, 0.0065438000000000 ] - [ 0.0086226100000000, -0.0171206000000000, 0.0068440300000000 ] - [ 0.0088999700000000, -0.0171704600000000, 0.0071535400000000 ] - [ -0.0086282800000000, -0.0170410000000000, 0.0067773800000000 ] - [ -0.0086268900000000, -0.0170721000000000, 0.0067942000000000 ] - [ 0.0085674800000000, 0.0170691800000000, 0.0068239900000000 ] - [ 0.0082372200000000, 0.0170889800000000, 0.0070278500000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0035312500000000, -0.0087647900000000, -0.0085498800000000 ] - [ -0.0025561700000000, -0.0079047400000000, -0.0046846100000000 ] - [ 0.0027782200000000, 0.0079043500000000, -0.0042622600000000 ] - [ 0.0016003300000000, 0.0074797500000000, -0.0045140100000000 ] - [ -0.0027638200000000, 0.0076940700000000, -0.0044025000000000 ] - [ -0.0028504900000000, 0.0077608800000000, -0.0044129400000000 ] - [ 0.0028826300000000, -0.0076892800000000, -0.0043032600000000 ] - [ 0.0040720900000000, -0.0075484300000000, -0.0046566200000000 ] - [ -0.0017733100000000, -0.0436359600000000, -0.0121358000000000 ] - [ -0.0015261900000000, -0.0438378000000000, -0.0124813500000000 ] - [ 0.0014945100000000, 0.0438865900000000, -0.0124524300000000 ] - [ 0.0015302200000000, 0.0438921800000000, -0.0126627500000000 ] - [ -0.0008765800000000, 0.0430532700000000, -0.0128264700000000 ] - [ -0.0013435700000000, 0.0440173900000000, -0.0123781200000000 ] - [ 0.0015536500000000, -0.0438829500000000, -0.0126894600000000 ] - [ 0.0001014900000000, -0.0432691200000000, -0.0146535300000000 ] - [ -0.0028289700000000, 0.0014490100000000, 0.0068247800000000 ] - [ -0.0058059400000000, -0.0014438000000000, 0.0101709400000000 ] - [ 0.0057683900000000, 0.0009666200000000, 0.0102246900000000 ] - [ 0.0059565300000000, 0.0009789000000000, 0.0104069600000000 ] - [ -0.0061330600000000, 0.0008187500000000, 0.0102200300000000 ] - [ -0.0056293700000000, 0.0011342500000000, 0.0101930900000000 ] - [ 0.0057971000000000, -0.0009910800000000, 0.0103818500000000 ] - [ 0.0034863000000000, 0.0034773300000000, 0.0058313400000000 ] - [ 0.0176687800000000, -0.0059787300000000, 0.0029992600000000 ] - [ 0.0176799700000000, -0.0055803500000000, 0.0032412800000000 ] - [ -0.0176278800000000, 0.0057817800000000, 0.0032489700000000 ] - [ -0.0175966000000000, 0.0056942800000000, 0.0035516100000000 ] - [ 0.0170368800000000, 0.0060758900000000, 0.0024648300000000 ] - [ 0.0179234800000000, 0.0059880600000000, 0.0028002000000000 ] - [ -0.0176124500000000, -0.0061684700000000, 0.0044003100000000 ] - [ -0.0176221900000000, -0.0072269600000000, 0.0053220800000000 ] - [ -0.0129893300000000, 0.0072363700000000, 0.0085912400000000 ] - [ -0.0077948800000000, 0.0036849500000000, 0.0130951200000000 ] - [ 0.0078434600000000, -0.0035274400000000, 0.0130805500000000 ] - [ 0.0102241800000000, 0.0014852200000000, 0.0082299200000000 ] - [ -0.0076650600000000, -0.0035515700000000, 0.0129730800000000 ] - [ -0.0079099400000000, -0.0034843100000000, 0.0128703600000000 ] - [ 0.0079019100000000, 0.0036180800000000, 0.0130370800000000 ] - [ 0.0077071300000000, 0.0035400600000000, 0.0131633300000000 ] - [ 0.0010114400000000, -0.0071889100000000, 0.1109745000000000 ] - [ 0.0090896800000000, 0.0217105200000000, 0.0181346300000000 ] - [ -0.0091110800000000, -0.0215551900000000, 0.0181612000000000 ] - [ -0.0091248000000000, -0.0220742200000000, 0.0177031600000000 ] - [ 0.0090944300000000, -0.0216801700000000, 0.0181789700000000 ] - [ 0.0091277000000000, -0.0217334300000000, 0.0182285200000000 ] - [ -0.0088936800000000, 0.0217529200000000, 0.0175144500000000 ] - [ -0.0094776400000000, 0.0221916500000000, 0.0175087100000000 ] - [ 0.0011788500000000, 0.0014973600000000, -0.0048589000000000 ] - [ 0.0022389100000000, -0.0000256100000000, -0.0054106300000000 ] - [ -0.0025696600000000, -0.0004969600000000, -0.0057393700000000 ] - [ -0.0025454200000000, -0.0004762400000000, -0.0061689900000000 ] - [ 0.0042884200000000, 0.0011489200000000, -0.0045588600000000 ] - [ 0.0026727900000000, -0.0009204900000000, -0.0056506200000000 ] - [ -0.0025487100000000, 0.0001503700000000, -0.0059468000000000 ] - [ -0.0015032900000000, 0.0404344400000000, -0.0452140300000000 ] - [ 0.0002675800000000, 0.0034468300000000, -0.0101469400000000 ] - [ 0.0003282300000000, 0.0033656100000000, -0.0101616300000000 ] - [ -0.0035775900000000, -0.0027170900000000, 0.0002708300000000 ] - [ -0.0035418200000000, -0.0028338000000000, 0.0003100800000000 ] - [ 0.0035006500000000, 0.0027869200000000, 0.0003446100000000 ] - [ 0.0037879200000000, 0.0028138700000000, -0.0000140800000000 ] - [ -0.0046945700000000, 0.0020023400000000, 0.0000763200000000 ] - [ -0.0036343000000000, 0.0027285600000000, 0.0002510600000000 ] - [ 0.0015602600000000, 0.0025499600000000, 0.0004620000000000 ] - [ 0.0016089800000000, 0.0020093700000000, 0.0006523000000000 ] - [ -0.0018682500000000, -0.0026069300000000, -0.0002146700000000 ] - [ -0.0020473400000000, -0.0027099800000000, 0.0001241100000000 ] - [ 0.0019639300000000, -0.0022349600000000, 0.0001521400000000 ] - [ 0.0019750700000000, -0.0023281400000000, 0.0001406600000000 ] - [ -0.0019797100000000, 0.0022374100000000, 0.0001767400000000 ] - [ -0.0022554800000000, 0.0022643100000000, 0.0000683400000000 ] - [ -0.0080024200000000, 0.0054285100000000, -0.0057232500000000 ] - [ -0.0076082900000000, 0.0048757400000000, -0.0051635700000000 ] - [ 0.0076754800000000, -0.0049665600000000, -0.0051550100000000 ] - [ 0.0077431700000000, -0.0051157000000000, -0.0051105800000000 ] - [ -0.0075894600000000, -0.0048761300000000, -0.0050011200000000 ] - [ -0.0077198200000000, -0.0049396100000000, -0.0051720000000000 ] - [ 0.0077040600000000, 0.0045372200000000, -0.0051992100000000 ] - [ 0.0082816900000000, 0.0042729200000000, -0.0052082900000000 ] - [ 0.0023027200000000, 0.0053994600000000, -0.0065958300000000 ] - [ 0.0022217800000000, 0.0052854200000000, -0.0066830900000000 ] - [ -0.0021896600000000, -0.0054051800000000, -0.0067064500000000 ] - [ -0.0022569600000000, -0.0053043700000000, -0.0066810400000000 ] - [ 0.0023102300000000, -0.0048076000000000, -0.0069704600000000 ] - [ 0.0021967000000000, -0.0054116500000000, -0.0066949600000000 ] - [ -0.0021441900000000, 0.0053164700000000, -0.0066539300000000 ] - [ -0.0040982400000000, -0.0099602900000000, -0.0312352900000000 ] - [ -0.0002971500000000, -0.0034418500000000, -0.0103065900000000 ] - [ 0.0075521400000000, -0.0056548300000000, -0.0112288600000000 ] - [ 0.0035410200000000, -0.0028265200000000, 0.0002151400000000 ] - [ 0.0034719200000000, -0.0026871700000000, 0.0003459000000000 ] - [ -0.0002838900000000, 0.0033581300000000, -0.0102146800000000 ] - [ -0.0003169500000000, 0.0036463800000000, -0.0102605800000000 ] - [ 0.0004678800000000, -0.0031090600000000, -0.0100668700000000 ] - [ 0.0007299200000000, -0.0038529800000000, -0.0094436400000000 ] - [ -0.0040386200000000, 0.0058014600000000, 0.0058691400000000 ] - [ -0.0041342400000000, 0.0059060000000000, 0.0059715700000000 ] - [ 0.0039802400000000, -0.0058392200000000, 0.0059694000000000 ] - [ 0.0041469100000000, -0.0057666400000000, 0.0059895100000000 ] - [ -0.0040022300000000, -0.0052014500000000, 0.0070725500000000 ] - [ -0.0040413100000000, -0.0058893000000000, 0.0059614300000000 ] - [ 0.0039353100000000, 0.0056824500000000, 0.0059906900000000 ] - [ 0.0040131600000000, 0.0058040200000000, 0.0068878400000000 ] - [ 0.0120427700000000, -0.0096946600000000, -0.0198695000000000 ] - [ 0.0066484900000000, -0.0022899500000000, -0.0137907300000000 ] - [ -0.0066192400000000, 0.0022600600000000, -0.0134708600000000 ] - [ -0.0066352400000000, 0.0023086000000000, -0.0133057500000000 ] - [ 0.0066104100000000, 0.0023614000000000, -0.0134240100000000 ] - [ 0.0066095800000000, 0.0023219500000000, -0.0134684000000000 ] - [ -0.0066150600000000, -0.0023955800000000, -0.0134608900000000 ] - [ -0.0065777100000000, -0.0023410100000000, -0.0132503100000000 ] - [ -0.0086779300000000, 0.0175242600000000, 0.0072853900000000 ] - [ -0.0085694400000000, 0.0170627200000000, 0.0070746600000000 ] - [ 0.0085830400000000, -0.0170091600000000, 0.0067739200000000 ] - [ 0.0082978600000000, -0.0169580100000000, 0.0064588700000000 ] - [ -0.0085772400000000, -0.0170891600000000, 0.0068405700000000 ] - [ -0.0085781600000000, -0.0170583000000000, 0.0068241900000000 ] - [ 0.0086374800000000, 0.0170581500000000, 0.0067939100000000 ] - [ 0.0089777500000000, 0.0170390900000000, 0.0065863200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031769800000000, -0.0078321000000000, -0.0045687000000000 ] - [ -0.0027889600000000, -0.0077375400000000, -0.0044519000000000 ] - [ 0.0024907400000000, 0.0077617400000000, -0.0044054800000000 ] - [ 0.0024142900000000, 0.0077452500000000, -0.0042832500000000 ] - [ -0.0030542900000000, 0.0077400000000000, -0.0037277300000000 ] - [ -0.0027495700000000, 0.0077819200000000, -0.0042808600000000 ] - [ 0.0042047800000000, -0.0079588800000000, -0.0046092500000000 ] - [ 0.0025714900000000, -0.0079412700000000, -0.0045911200000000 ] - [ 0.0003075600000000, -0.0436615600000000, -0.0125901500000000 ] - [ -0.0014068300000000, -0.0438755700000000, -0.0125307600000000 ] - [ 0.0017133200000000, 0.0435272900000000, -0.0122191800000000 ] - [ 0.0012990700000000, 0.0443970200000000, -0.0122168500000000 ] - [ -0.0021121700000000, 0.0439059100000000, -0.0125302300000000 ] - [ -0.0016443300000000, 0.0438593600000000, -0.0124587000000000 ] - [ 0.0013707400000000, -0.0429509300000000, -0.0129468200000000 ] - [ 0.0013546800000000, -0.0444199100000000, -0.0127562600000000 ] - [ 0.0577700000000000, -0.0021515900000000, -0.0342459400000000 ] - [ -0.0055313300000000, -0.0010874400000000, 0.0103459600000000 ] - [ 0.0054146200000000, 0.0005747000000000, 0.0098295500000000 ] - [ 0.0054402600000000, 0.0014396300000000, 0.0098555600000000 ] - [ -0.0073740800000000, 0.0010477500000000, 0.0110356700000000 ] - [ -0.0059786100000000, 0.0010162600000000, 0.0103291600000000 ] - [ 0.0066755400000000, -0.0010856500000000, 0.0112535300000000 ] - [ 0.0065490400000000, -0.0007921100000000, 0.0109701600000000 ] - [ 0.0265515200000000, -0.0039213200000000, 0.0031536100000000 ] - [ 0.0176559600000000, -0.0059860600000000, 0.0033310500000000 ] - [ -0.0173629000000000, 0.0055251300000000, 0.0030812600000000 ] - [ -0.0180707900000000, 0.0067369500000000, 0.0022829700000000 ] - [ 0.0171585900000000, 0.0056924200000000, 0.0032874500000000 ] - [ 0.0174622900000000, 0.0057218200000000, 0.0033083600000000 ] - [ -0.0181155300000000, -0.0044038600000000, 0.0043322100000000 ] - [ -0.0174125200000000, -0.0058880600000000, 0.0035946900000000 ] - [ -0.0095976800000000, 0.0036561700000000, 0.0125598000000000 ] - [ -0.0080269400000000, 0.0036387500000000, 0.0131324600000000 ] - [ 0.0075471500000000, -0.0031855000000000, 0.0132801300000000 ] - [ 0.0075108800000000, -0.0039576300000000, 0.0135237200000000 ] - [ 0.0571736200000000, -0.0026356000000000, 0.0507937900000000 ] - [ -0.0075565300000000, -0.0036207400000000, 0.0130715600000000 ] - [ 0.0087388500000000, 0.0034883800000000, 0.0123215500000000 ] - [ 0.0086691500000000, 0.0032595400000000, 0.0123272700000000 ] - [ 0.0082803100000000, 0.0202938600000000, 0.0194921500000000 ] - [ 0.0091702300000000, 0.0219023200000000, 0.0184284400000000 ] - [ -0.0094982900000000, -0.0215836300000000, 0.0180995200000000 ] - [ -0.0096109300000000, -0.0216090300000000, 0.0181240800000000 ] - [ 0.0083356000000000, -0.0231469400000000, 0.0163750900000000 ] - [ 0.0093101200000000, -0.0215388500000000, 0.0179980800000000 ] - [ -0.0017770900000000, 0.0215595400000000, 0.0190250900000000 ] - [ -0.0089003800000000, 0.0212791800000000, 0.0181188800000000 ] - [ -0.1496890700000000, -0.0049390500000000, -0.0019265000000000 ] - [ 0.0021597100000000, 0.0006702500000000, -0.0058685600000000 ] - [ -0.0033155500000000, 0.0014073600000000, -0.0048055500000000 ] - [ -0.0034731600000000, -0.0019447800000000, -0.0049086600000000 ] - [ 0.0045060700000000, -0.0005884700000000, -0.0056303900000000 ] - [ 0.0026679100000000, -0.0005439100000000, -0.0057942200000000 ] - [ -0.0033930700000000, -0.0009416700000000, -0.0065436200000000 ] - [ -0.0033943200000000, 0.0021284000000000, -0.0068558700000000 ] - [ 0.0005889000000000, 0.0032564300000000, -0.0102272100000000 ] - [ 0.0004570200000000, 0.0035005900000000, -0.0101451700000000 ] - [ -0.0031644800000000, -0.0026823400000000, 0.0003495100000000 ] - [ -0.0034289300000000, -0.0027967100000000, 0.0002902500000000 ] - [ 0.0032304500000000, 0.0029947100000000, 0.0005406900000000 ] - [ 0.0037722800000000, 0.0061454600000000, 0.0026670100000000 ] - [ -0.0040052800000000, 0.0024235300000000, -0.0011892200000000 ] - [ -0.0035869500000000, 0.0027896800000000, 0.0002625300000000 ] - [ 0.0022227700000000, 0.0021707700000000, 0.0002092200000000 ] - [ 0.0020667200000000, 0.0023771800000000, 0.0001210100000000 ] - [ -0.0016831100000000, -0.0024905300000000, 0.0001798500000000 ] - [ -0.0018868500000000, -0.0023029700000000, 0.0000696500000000 ] - [ 0.0012254200000000, -0.0027478000000000, 0.0000635900000000 ] - [ 0.0018520600000000, -0.0022670600000000, 0.0000917100000000 ] - [ -0.0021467400000000, 0.0022056500000000, 0.0002359600000000 ] - [ -0.0019091300000000, -0.0012093100000000, 0.0031957200000000 ] - [ -0.0079777900000000, 0.0052018000000000, -0.0045982100000000 ] - [ -0.0077456000000000, 0.0049200400000000, -0.0051194000000000 ] - [ 0.0079771200000000, -0.0046950800000000, -0.0051169400000000 ] - [ 0.0080707900000000, -0.0051482900000000, -0.0052141000000000 ] - [ -0.0072581700000000, -0.0048893400000000, -0.0051070300000000 ] - [ -0.0075443500000000, -0.0050048800000000, -0.0051576100000000 ] - [ 0.0083230300000000, 0.0006549000000000, -0.0062757000000000 ] - [ 0.0074434200000000, 0.0048783700000000, -0.0051599800000000 ] - [ 0.0021310200000000, 0.0053495500000000, -0.0068705600000000 ] - [ 0.0021256100000000, 0.0053629400000000, -0.0066791400000000 ] - [ -0.0001575300000000, -0.0021882600000000, -0.0058688600000000 ] - [ -0.0022658800000000, -0.0055025700000000, -0.0067302400000000 ] - [ 0.0024442500000000, -0.0054361900000000, -0.0066574400000000 ] - [ 0.0023101800000000, -0.0054175600000000, -0.0067139600000000 ] - [ -0.0017987500000000, 0.0049679700000000, -0.0067664200000000 ] - [ -0.0015778400000000, 0.0061024500000000, -0.0067074300000000 ] - [ -0.0006251000000000, -0.0035057800000000, -0.0103181300000000 ] - [ -0.0005216000000000, -0.0001371500000000, -0.0135796800000000 ] - [ 0.0036486800000000, -0.0026864200000000, 0.0002183400000000 ] - [ 0.0037920700000000, -0.0028689900000000, 0.0004156500000000 ] - [ 0.0002066200000000, 0.0035655300000000, -0.0102222700000000 ] - [ -0.0002242400000000, 0.0034461200000000, -0.0101660600000000 ] - [ 0.0001900400000000, -0.0039629100000000, -0.0094466400000000 ] - [ 0.0002446800000000, -0.0034337600000000, -0.0100503300000000 ] - [ -0.0064891200000000, 0.0075556400000000, 0.0094231300000000 ] - [ -0.0040353500000000, 0.0058559000000000, 0.0059507100000000 ] - [ 0.0038646400000000, -0.0052676100000000, 0.0054373700000000 ] - [ 0.0038302400000000, -0.0059383800000000, 0.0057593500000000 ] - [ -0.0035481900000000, -0.0058314800000000, 0.0058173200000000 ] - [ -0.0039522400000000, -0.0058108900000000, 0.0059242400000000 ] - [ 0.0040952700000000, 0.0056168800000000, 0.0061563600000000 ] - [ 0.0041854800000000, 0.0058526600000000, 0.0059725800000000 ] - [ 0.0071071800000000, -0.0024353400000000, -0.0134998100000000 ] - [ 0.0066687300000000, -0.0023045300000000, -0.0134634700000000 ] - [ -0.0062805300000000, 0.0023302600000000, -0.0135217700000000 ] - [ -0.0063451800000000, 0.0024131600000000, -0.0134675300000000 ] - [ 0.0061411100000000, 0.0021050700000000, -0.0133384100000000 ] - [ 0.0065170900000000, 0.0023731700000000, -0.0134743900000000 ] - [ -0.0067936800000000, -0.0014440800000000, -0.0139329500000000 ] - [ -0.0071264100000000, -0.0027703500000000, -0.0139212700000000 ] - [ -0.0030750500000000, 0.0172117000000000, 0.0087955900000000 ] - [ -0.0086168300000000, 0.0171237400000000, 0.0068048700000000 ] - [ 0.0088228300000000, -0.0170644900000000, 0.0068174600000000 ] - [ 0.0087759400000000, -0.0170378700000000, 0.0068018900000000 ] - [ -0.0043812700000000, -0.0168477600000000, 0.0046690900000000 ] - [ -0.0085906300000000, -0.0170370100000000, 0.0068104800000000 ] - [ 0.0084861900000000, 0.0173518900000000, 0.0070063900000000 ] - [ 0.0084627900000000, 0.0172327100000000, 0.0067335600000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023846200000000, -0.0076502000000000, -0.0042231800000000 ] - [ -0.0027794100000000, -0.0077470700000000, -0.0043458000000000 ] - [ 0.0030782100000000, 0.0077218800000000, -0.0043914900000000 ] - [ 0.0031555300000000, 0.0077371500000000, -0.0045140100000000 ] - [ -0.0025151400000000, 0.0077429600000000, -0.0050690900000000 ] - [ -0.0028204900000000, 0.0077014800000000, -0.0045169300000000 ] - [ 0.0013641200000000, -0.0075046200000000, -0.0041873500000000 ] - [ 0.0029988000000000, -0.0075452300000000, -0.0042046900000000 ] - [ -0.0033097600000000, -0.0440308400000000, -0.0123372400000000 ] - [ -0.0015909800000000, -0.0438111200000000, -0.0124155900000000 ] - [ 0.0012870600000000, 0.0441615300000000, -0.0127311500000000 ] - [ 0.0017014400000000, 0.0432845700000000, -0.0127336000000000 ] - [ -0.0008859000000000, 0.0437818900000000, -0.0124182200000000 ] - [ -0.0013536000000000, 0.0438284100000000, -0.0124898600000000 ] - [ 0.0016237100000000, -0.0447309900000000, -0.0120033600000000 ] - [ 0.0016488900000000, -0.0432652900000000, -0.0121905800000000 ] - [ -0.0672195400000000, 0.0001928900000000, 0.0527631300000000 ] - [ -0.0060149300000000, -0.0008774000000000, 0.0102860300000000 ] - [ 0.0061297900000000, 0.0013865600000000, 0.0108006000000000 ] - [ 0.0061071400000000, 0.0005244500000000, 0.0107784800000000 ] - [ -0.0041801600000000, 0.0009203700000000, 0.0095967500000000 ] - [ -0.0055701500000000, 0.0009480700000000, 0.0103057500000000 ] - [ 0.0048742900000000, -0.0008773400000000, 0.0093795500000000 ] - [ 0.0050015100000000, -0.0011726800000000, 0.0096660500000000 ] - [ 0.0086742700000000, -0.0077809000000000, 0.0032630100000000 ] - [ 0.0176038900000000, -0.0054172300000000, 0.0033214400000000 ] - [ -0.0178983500000000, 0.0058717800000000, 0.0035760200000000 ] - [ -0.0171903400000000, 0.0046587100000000, 0.0043731600000000 ] - [ 0.0181008800000000, 0.0057056300000000, 0.0033678700000000 ] - [ 0.0177969300000000, 0.0056757300000000, 0.0033476200000000 ] - [ -0.0171452000000000, -0.0069978500000000, 0.0023222900000000 ] - [ -0.0178452400000000, -0.0055104900000000, 0.0030617000000000 ] - [ -0.0060868800000000, 0.0034761900000000, 0.0135895300000000 ] - [ -0.0076485800000000, 0.0034952900000000, 0.0130170600000000 ] - [ 0.0081303400000000, -0.0039500800000000, 0.0128667300000000 ] - [ 0.0081663000000000, -0.0031767400000000, 0.0126232400000000 ] - [ -0.0751612200000000, -0.0046045000000000, -0.0266736200000000 ] - [ -0.0081189300000000, -0.0035134100000000, 0.0130754700000000 ] - [ 0.0069347800000000, 0.0036446100000000, 0.0138280600000000 ] - [ 0.0070065900000000, 0.0038732400000000, 0.0138215700000000 ] - [ 0.0099458100000000, 0.0230130000000000, 0.0168002400000000 ] - [ 0.0090568200000000, 0.0214059600000000, 0.0178646000000000 ] - [ -0.0087286000000000, -0.0217245300000000, 0.0181913100000000 ] - [ -0.0086165200000000, -0.0217001800000000, 0.0181672100000000 ] - [ 0.0098947000000000, -0.0201686600000000, 0.0199091200000000 ] - [ 0.0089158500000000, -0.0217691600000000, 0.0182940800000000 ] - [ -0.0164750400000000, 0.0220750700000000, 0.0169974500000000 ] - [ -0.0093261200000000, 0.0220335300000000, 0.0181710100000000 ] - [ 0.1550286700000000, 0.0060397700000000, -0.0049571100000000 ] - [ 0.0028813600000000, 0.0003840900000000, -0.0056874200000000 ] - [ -0.0017318400000000, -0.0024466800000000, -0.0067579800000000 ] - [ -0.0015737500000000, 0.0009021200000000, -0.0066536100000000 ] - [ 0.0005405100000000, -0.0004563100000000, -0.0059342400000000 ] - [ 0.0023747600000000, -0.0005020500000000, -0.0057721900000000 ] - [ -0.0016514000000000, 0.0019957500000000, -0.0050187500000000 ] - [ -0.0016526300000000, -0.0010743400000000, -0.0047067500000000 ] - [ 0.0000445000000000, 0.0035770700000000, -0.0101165600000000 ] - [ 0.0001773200000000, 0.0033316000000000, -0.0101983800000000 ] - [ -0.0038494100000000, -0.0029207300000000, 0.0002787000000000 ] - [ -0.0035847900000000, -0.0028067900000000, 0.0003379800000000 ] - [ 0.0037768000000000, 0.0026155400000000, 0.0000911300000000 ] - [ 0.0032249200000000, -0.0005305200000000, -0.0020377600000000 ] - [ -0.0030074600000000, 0.0031831400000000, 0.0018252900000000 ] - [ -0.0034267400000000, 0.0028129000000000, 0.0003651800000000 ] - [ 0.0017117700000000, 0.0023876700000000, 0.0001175000000000 ] - [ 0.0018678000000000, 0.0021831700000000, 0.0002025500000000 ] - [ -0.0022520500000000, -0.0020699700000000, 0.0001449400000000 ] - [ -0.0020475400000000, -0.0022576100000000, 0.0002555100000000 ] - [ 0.0027166400000000, -0.0018053600000000, 0.0002643800000000 ] - [ 0.0020820000000000, -0.0022916500000000, 0.0002334800000000 ] - [ -0.0017876500000000, 0.0023540300000000, 0.0000898900000000 ] - [ -0.0020290000000000, 0.0057804600000000, -0.0028849500000000 ] - [ -0.0073430100000000, 0.0046002300000000, -0.0056975400000000 ] - [ -0.0075621300000000, 0.0048740800000000, -0.0051686900000000 ] - [ 0.0073308900000000, -0.0050997400000000, -0.0051675600000000 ] - [ 0.0072362400000000, -0.0046470800000000, -0.0050715200000000 ] - [ -0.0080486000000000, -0.0049071800000000, -0.0051776400000000 ] - [ -0.0077625800000000, -0.0047896900000000, -0.0051274300000000 ] - [ 0.0069889400000000, 0.0091307300000000, -0.0040178400000000 ] - [ 0.0078641600000000, 0.0049171800000000, -0.0051269200000000 ] - [ 0.0022460400000000, 0.0053721800000000, -0.0065264600000000 ] - [ 0.0022429900000000, 0.0053635700000000, -0.0066923200000000 ] - [ -0.0042132700000000, -0.0085336100000000, -0.0075006700000000 ] - [ -0.0021016900000000, -0.0052261500000000, -0.0066390800000000 ] - [ 0.0019237400000000, -0.0052928500000000, -0.0067116200000000 ] - [ 0.0020579300000000, -0.0053114800000000, -0.0066552500000000 ] - [ -0.0025680600000000, 0.0057564700000000, -0.0066038000000000 ] - [ -0.0027949500000000, 0.0046219600000000, -0.0066607100000000 ] - [ -0.0000068500000000, -0.0033340700000000, -0.0100276000000000 ] - [ -0.0001079100000000, -0.0066877300000000, -0.0067825400000000 ] - [ 0.0033644100000000, -0.0029182500000000, 0.0004093600000000 ] - [ 0.0032211500000000, -0.0027336700000000, 0.0002122200000000 ] - [ -0.0008385100000000, 0.0032690400000000, -0.0101237400000000 ] - [ -0.0004090700000000, 0.0033885900000000, -0.0101798700000000 ] - [ 0.0004333500000000, -0.0028740800000000, -0.0108965100000000 ] - [ 0.0003869600000000, -0.0034012900000000, -0.0102926200000000 ] - [ -0.0015406500000000, 0.0040823200000000, 0.0024853500000000 ] - [ -0.0039917100000000, 0.0057868000000000, 0.0059685600000000 ] - [ 0.0041614900000000, -0.0063823700000000, 0.0064869300000000 ] - [ 0.0041984500000000, -0.0057018900000000, 0.0061603200000000 ] - [ -0.0044788000000000, -0.0058085800000000, 0.0061007900000000 ] - [ -0.0040754700000000, -0.0058309000000000, 0.0059952900000000 ] - [ 0.0039314700000000, 0.0060241000000000, 0.0057648000000000 ] - [ 0.0038401300000000, 0.0057921100000000, 0.0059477100000000 ] - [ 0.0060805100000000, -0.0022314800000000, -0.0134156600000000 ] - [ 0.0065205500000000, -0.0023618100000000, -0.0134527800000000 ] - [ -0.0069073300000000, 0.0023358100000000, -0.0133953300000000 ] - [ -0.0068457100000000, 0.0022534700000000, -0.0134488800000000 ] - [ 0.0070509200000000, 0.0025586000000000, -0.0135727100000000 ] - [ 0.0066717500000000, 0.0022911100000000, -0.0134431800000000 ] - [ -0.0063873600000000, -0.0032124800000000, -0.0129735400000000 ] - [ -0.0060504400000000, -0.0019103400000000, -0.0129830400000000 ] - [ -0.0140990100000000, 0.0169106800000000, 0.0048340500000000 ] - [ -0.0085895300000000, 0.0170004500000000, 0.0068165700000000 ] - [ 0.0083826100000000, -0.0170588100000000, 0.0068030000000000 ] - [ 0.0084288400000000, -0.0170851200000000, 0.0068188000000000 ] - [ -0.0128514500000000, -0.0172771800000000, 0.0089595800000000 ] - [ -0.0086153300000000, -0.0170875300000000, 0.0068114800000000 ] - [ 0.0087186600000000, 0.0167658600000000, 0.0066113200000000 ] - [ 0.0087424700000000, 0.0168902400000000, 0.0068857000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026350400000000, -0.0072584900000000, -0.0047180300000000 ] - [ -0.0027265000000000, -0.0080841200000000, -0.0043854300000000 ] - [ 0.0029264000000000, 0.0076859800000000, -0.0045232400000000 ] - [ 0.0027775900000000, 0.0077802800000000, -0.0043514900000000 ] - [ -0.0032101300000000, 0.0082249900000000, -0.0046681600000000 ] - [ -0.0026888300000000, 0.0074788700000000, -0.0044461800000000 ] - [ 0.0028493400000000, -0.0077416200000000, -0.0047125000000000 ] - [ 0.0028112300000000, -0.0080785400000000, -0.0041152200000000 ] - [ -0.0020742800000000, -0.0436915800000000, -0.0133251900000000 ] - [ -0.0014841600000000, -0.0443366300000000, -0.0125511000000000 ] - [ 0.0007790000000000, 0.0438332700000000, -0.0127193000000000 ] - [ 0.0022132900000000, 0.0435737500000000, -0.0120759300000000 ] - [ -0.0015558100000000, 0.0438766500000000, -0.0125065100000000 ] - [ -0.0014617800000000, 0.0437121200000000, -0.0124688600000000 ] - [ 0.0022091200000000, -0.0438050000000000, -0.0132729000000000 ] - [ 0.0015441400000000, -0.0435422400000000, -0.0122563700000000 ] - [ -0.0066241500000000, 0.0075206200000000, 0.0110708900000000 ] - [ -0.0058313600000000, -0.0014730700000000, 0.0102617700000000 ] - [ 0.0054254400000000, 0.0012976400000000, 0.0106070100000000 ] - [ 0.0059118900000000, 0.0010996400000000, 0.0100810400000000 ] - [ -0.0058781900000000, 0.0011433700000000, 0.0104051000000000 ] - [ -0.0058354200000000, 0.0006739200000000, 0.0103065300000000 ] - [ 0.0071128900000000, -0.0014697700000000, 0.0116159800000000 ] - [ 0.0046300600000000, -0.0011549000000000, 0.0091770200000000 ] - [ 0.0196362800000000, 0.0558895600000000, 0.0437835800000000 ] - [ 0.0174472000000000, -0.0072674200000000, 0.0029218300000000 ] - [ -0.0181187300000000, 0.0052653700000000, 0.0039457700000000 ] - [ -0.0178844200000000, 0.0062712100000000, 0.0025615400000000 ] - [ 0.0176622400000000, 0.0059478800000000, 0.0032741200000000 ] - [ 0.0175550600000000, 0.0054962800000000, 0.0033528100000000 ] - [ -0.0176842900000000, -0.0049361100000000, 0.0040066000000000 ] - [ -0.0180392400000000, -0.0060206100000000, 0.0029317400000000 ] - [ -0.0077199400000000, 0.0036566700000000, 0.0130747900000000 ] - [ -0.0078596500000000, 0.0033616900000000, 0.0130864900000000 ] - [ 0.0080210700000000, -0.0034600200000000, 0.0132507300000000 ] - [ 0.0077134700000000, -0.0032906500000000, 0.0129086100000000 ] - [ -0.0049693900000000, 0.0042148700000000, 0.0138455500000000 ] - [ -0.0079497600000000, -0.0040305500000000, 0.0131530300000000 ] - [ 0.0057762800000000, 0.0029765700000000, 0.0143367000000000 ] - [ 0.0090164700000000, 0.0031742200000000, 0.0121079100000000 ] - [ 0.0095105600000000, 0.0224463900000000, 0.0171717700000000 ] - [ 0.0094144700000000, 0.0213825500000000, 0.0186989300000000 ] - [ -0.0091486000000000, -0.0218069900000000, 0.0181713300000000 ] - [ -0.0090866500000000, -0.0214020000000000, 0.0181924000000000 ] - [ 0.0092575600000000, -0.0205975300000000, 0.0198217900000000 ] - [ 0.0094170600000000, -0.0219081300000000, 0.0177507100000000 ] - [ -0.0082648300000000, 0.0838678700000000, -0.0200776500000000 ] - [ -0.0090169800000000, 0.0201748600000000, 0.0185184000000000 ] - [ -0.0030237000000000, -0.1457323900000000, -0.0067466700000000 ] - [ 0.0026638100000000, 0.0023735700000000, -0.0059502000000000 ] - [ -0.0005983600000000, -0.0019098800000000, -0.0069561200000000 ] - [ -0.0039471500000000, -0.0012114900000000, -0.0049563800000000 ] - [ 0.0025878100000000, -0.0009103500000000, -0.0059462800000000 ] - [ 0.0025422200000000, -0.0004107900000000, -0.0058366500000000 ] - [ -0.0041238900000000, -0.0003192200000000, -0.0067212300000000 ] - [ -0.0010534700000000, -0.0003207000000000, -0.0049566100000000 ] - [ 0.0001218200000000, 0.0031310300000000, -0.0099814600000000 ] - [ 0.0003615500000000, 0.0035628900000000, -0.0102768600000000 ] - [ -0.0035303500000000, -0.0027556500000000, 0.0002871000000000 ] - [ -0.0034847000000000, -0.0027024200000000, 0.0003808000000000 ] - [ 0.0025869300000000, 0.0040723000000000, 0.0008585800000000 ] - [ 0.0066813800000000, 0.0056030300000000, -0.0008019700000000 ] - [ -0.0033240000000000, 0.0022373300000000, 0.0003897900000000 ] - [ -0.0035132000000000, 0.0030265200000000, 0.0003418300000000 ] - [ 0.0017567800000000, 0.0021268800000000, 0.0001002700000000 ] - [ 0.0019776300000000, 0.0023766600000000, 0.0002337200000000 ] - [ -0.0019982800000000, -0.0023322300000000, 0.0002202000000000 ] - [ -0.0018304100000000, -0.0021657600000000, 0.0001948000000000 ] - [ -0.0013831500000000, -0.0020831400000000, 0.0026260400000000 ] - [ 0.0020594900000000, -0.0018780900000000, 0.0002963200000000 ] - [ -0.0018429000000000, 0.0026248300000000, 0.0002632200000000 ] - [ -0.0025549500000000, 0.0022746000000000, -0.0003023600000000 ] - [ -0.0054522500000000, 0.0032814000000000, -0.0019724700000000 ] - [ -0.0076887600000000, 0.0053796400000000, -0.0051975700000000 ] - [ 0.0076904800000000, -0.0048674200000000, -0.0050479300000000 ] - [ 0.0076615600000000, -0.0051072400000000, -0.0054063900000000 ] - [ -0.0076825400000000, -0.0048683300000000, -0.0051541700000000 ] - [ -0.0076593400000000, -0.0048390700000000, -0.0051154900000000 ] - [ 0.0064673900000000, 0.0045454700000000, -0.0042423200000000 ] - [ 0.0076817200000000, 0.0050312200000000, -0.0051564200000000 ] - [ 0.0041395500000000, 0.0041684000000000, -0.0107828200000000 ] - [ 0.0022319100000000, 0.0056750700000000, -0.0064294200000000 ] - [ -0.0027082500000000, -0.0064571500000000, -0.0073310900000000 ] - [ -0.0023827000000000, -0.0050374100000000, -0.0068902300000000 ] - [ 0.0021402200000000, -0.0054315900000000, -0.0066423800000000 ] - [ 0.0022059500000000, -0.0052859600000000, -0.0067322600000000 ] - [ -0.0022241000000000, 0.0055064300000000, -0.0066151800000000 ] - [ -0.0020212000000000, 0.0051802400000000, -0.0067213200000000 ] - [ -0.0004331000000000, -0.0032164400000000, -0.0102735500000000 ] - [ 0.0002532600000000, -0.0034918500000000, -0.0104476400000000 ] - [ 0.0038075200000000, -0.0028942200000000, 0.0003893700000000 ] - [ 0.0034520900000000, -0.0025607700000000, 0.0004557300000000 ] - [ -0.0004246800000000, 0.0033567900000000, -0.0101647700000000 ] - [ -0.0003837000000000, 0.0034979700000000, -0.0101128300000000 ] - [ -0.0034545000000000, -0.0030271900000000, -0.0123840600000000 ] - [ 0.0004976300000000, -0.0030165600000000, -0.0100919300000000 ] - [ -0.0036294400000000, 0.0054854400000000, 0.0064532900000000 ] - [ -0.0040972200000000, 0.0061396300000000, 0.0059935900000000 ] - [ 0.0073896800000000, -0.0051511500000000, 0.0053238600000000 ] - [ 0.0036628800000000, -0.0055319200000000, 0.0059150000000000 ] - [ -0.0040076800000000, -0.0058748200000000, 0.0059179000000000 ] - [ -0.0040785300000000, -0.0057283500000000, 0.0059473300000000 ] - [ 0.0038803300000000, 0.0060027500000000, 0.0059760000000000 ] - [ 0.0039953100000000, 0.0055666200000000, 0.0059980400000000 ] - [ 0.0066242200000000, -0.0022437500000000, -0.0134110400000000 ] - [ 0.0066010500000000, -0.0021221400000000, -0.0134482700000000 ] - [ -0.0068453400000000, 0.0023743600000000, -0.0134921800000000 ] - [ -0.0064202500000000, 0.0022924900000000, -0.0134346200000000 ] - [ 0.0067104500000000, 0.0021210700000000, -0.0134016700000000 ] - [ 0.0066113900000000, 0.0025512400000000, -0.0134437500000000 ] - [ -0.0051426700000000, 0.0014618500000000, -0.0119603200000000 ] - [ -0.0084129100000000, 0.0018517900000000, -0.0152099200000000 ] - [ -0.0084111100000000, 0.0169576400000000, 0.0068022500000000 ] - [ -0.0085418400000000, 0.0172638700000000, 0.0068265700000000 ] - [ 0.0086742800000000, -0.0170374500000000, 0.0068128900000000 ] - [ 0.0085767600000000, -0.0170532200000000, 0.0067908100000000 ] - [ -0.0084309700000000, -0.0170275000000000, 0.0065856100000000 ] - [ -0.0086145900000000, -0.0169316300000000, 0.0068088400000000 ] - [ 0.0085788500000000, 0.0167833400000000, 0.0068752300000000 ] - [ 0.0086123100000000, 0.0169797400000000, 0.0068634000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029369200000000, -0.0082243300000000, -0.0040846500000000 ] - [ -0.0028428500000000, -0.0074004300000000, -0.0044118300000000 ] - [ 0.0026429200000000, 0.0077972500000000, -0.0042744100000000 ] - [ 0.0027934500000000, 0.0077045000000000, -0.0044465300000000 ] - [ -0.0023523500000000, 0.0072603600000000, -0.0041316100000000 ] - [ -0.0028805200000000, 0.0080058500000000, -0.0043513500000000 ] - [ 0.0027201600000000, -0.0077461400000000, -0.0040874200000000 ] - [ 0.0027589700000000, -0.0073951500000000, -0.0046844100000000 ] - [ -0.0009206400000000, -0.0439867500000000, -0.0116313900000000 ] - [ -0.0015137000000000, -0.0433507600000000, -0.0123970500000000 ] - [ 0.0022205400000000, 0.0438569600000000, -0.0122299700000000 ] - [ 0.0007905900000000, 0.0441121200000000, -0.0128712200000000 ] - [ -0.0014436900000000, 0.0438109900000000, -0.0124431100000000 ] - [ -0.0015363200000000, 0.0439759200000000, -0.0124800400000000 ] - [ 0.0007846500000000, -0.0438818500000000, -0.0116743200000000 ] - [ 0.0014649700000000, -0.0441382000000000, -0.0126927400000000 ] - [ -0.0052523400000000, -0.0094764600000000, 0.0098585800000000 ] - [ -0.0057158900000000, -0.0004919600000000, 0.0103708600000000 ] - [ 0.0061218000000000, 0.0006652800000000, 0.0100256600000000 ] - [ 0.0056369200000000, 0.0008643700000000, 0.0105539000000000 ] - [ -0.0056761200000000, 0.0008214900000000, 0.0102322800000000 ] - [ -0.0057120600000000, 0.0012910200000000, 0.0103279000000000 ] - [ 0.0044336200000000, -0.0004942000000000, 0.0090151800000000 ] - [ 0.0069171900000000, -0.0008176900000000, 0.0114541800000000 ] - [ 0.0157662800000000, -0.0652016100000000, -0.0351746900000000 ] - [ 0.0178126700000000, -0.0041312000000000, 0.0037288900000000 ] - [ -0.0171412800000000, 0.0061303400000000, 0.0027109600000000 ] - [ -0.0173729800000000, 0.0051286100000000, 0.0040954700000000 ] - [ 0.0175971100000000, 0.0054483300000000, 0.0033829400000000 ] - [ 0.0177045100000000, 0.0059016000000000, 0.0033029700000000 ] - [ -0.0175743200000000, -0.0064660600000000, 0.0026501700000000 ] - [ -0.0172199400000000, -0.0053763400000000, 0.0037250300000000 ] - [ -0.0079498600000000, 0.0034766600000000, 0.0130763400000000 ] - [ -0.0078159100000000, 0.0037722300000000, 0.0130627600000000 ] - [ 0.0076554000000000, -0.0036753800000000, 0.0128970500000000 ] - [ 0.0079633700000000, -0.0038429700000000, 0.0132392800000000 ] - [ -0.0103892100000000, -0.0113646200000000, 0.0125665400000000 ] - [ -0.0077244500000000, -0.0031035200000000, 0.0129956000000000 ] - [ 0.0099079000000000, 0.0041682500000000, 0.0118059400000000 ] - [ 0.0066613000000000, 0.0039628900000000, 0.0140421500000000 ] - [ 0.0087164800000000, 0.0208639800000000, 0.0191168000000000 ] - [ 0.0088117300000000, 0.0219248300000000, 0.0175950500000000 ] - [ -0.0090777700000000, -0.0215017600000000, 0.0181203300000000 ] - [ -0.0091396900000000, -0.0219056300000000, 0.0181010500000000 ] - [ 0.0089682500000000, -0.0227139500000000, 0.0164709300000000 ] - [ 0.0088092600000000, -0.0213991200000000, 0.0185422900000000 ] - [ -0.0099811400000000, -0.0425511200000000, 0.0583846500000000 ] - [ -0.0092105400000000, 0.0231357400000000, 0.0177732800000000 ] - [ 0.0079532700000000, 0.1466480600000000, -0.0093656000000000 ] - [ 0.0023774600000000, -0.0013195000000000, -0.0056111200000000 ] - [ -0.0044522700000000, 0.0008698500000000, -0.0046033000000000 ] - [ -0.0011002800000000, 0.0001691800000000, -0.0066070100000000 ] - [ 0.0024566500000000, -0.0001342400000000, -0.0056320300000000 ] - [ 0.0025016500000000, -0.0006352000000000, -0.0057292900000000 ] - [ -0.0009210400000000, 0.0013737200000000, -0.0048418000000000 ] - [ -0.0039907200000000, 0.0013721600000000, -0.0066044500000000 ] - [ 0.0005111100000000, 0.0037009700000000, -0.0103635800000000 ] - [ 0.0002720000000000, 0.0032701000000000, -0.0100668700000000 ] - [ -0.0034829400000000, -0.0028484100000000, 0.0003413400000000 ] - [ -0.0035287400000000, -0.0029013900000000, 0.0002474800000000 ] - [ 0.0044250500000000, 0.0015332800000000, -0.0002253900000000 ] - [ 0.0003434900000000, 0.0000179800000000, 0.0014486800000000 ] - [ -0.0036891000000000, 0.0033651700000000, 0.0002482600000000 ] - [ -0.0035000500000000, 0.0025764600000000, 0.0002863900000000 ] - [ 0.0021778300000000, 0.0024331200000000, 0.0002250500000000 ] - [ 0.0019568500000000, 0.0021829900000000, 0.0000898800000000 ] - [ -0.0019352900000000, -0.0022266700000000, 0.0001051800000000 ] - [ -0.0021036400000000, -0.0023949700000000, 0.0001304600000000 ] - [ 0.0053123600000000, -0.0024796800000000, -0.0022929100000000 ] - [ 0.0018751800000000, -0.0026804400000000, 0.0000274200000000 ] - [ -0.0020924900000000, 0.0019344600000000, 0.0000603600000000 ] - [ -0.0013749700000000, 0.0022702000000000, 0.0006316800000000 ] - [ -0.0098586500000000, 0.0065180700000000, -0.0083076800000000 ] - [ -0.0076175300000000, 0.0044154200000000, -0.0050890400000000 ] - [ 0.0076176700000000, -0.0049281800000000, -0.0052363900000000 ] - [ 0.0076448600000000, -0.0046897400000000, -0.0048793500000000 ] - [ -0.0076247500000000, -0.0049271700000000, -0.0051307700000000 ] - [ -0.0076479700000000, -0.0049564900000000, -0.0051689700000000 ] - [ 0.0088515900000000, 0.0052546800000000, -0.0060494100000000 ] - [ 0.0076261700000000, 0.0047630300000000, -0.0051281600000000 ] - [ 0.0002248700000000, 0.0065412700000000, -0.0025733000000000 ] - [ 0.0021362200000000, 0.0050503900000000, -0.0069399600000000 ] - [ -0.0016647100000000, -0.0042572800000000, -0.0060431100000000 ] - [ -0.0019875900000000, -0.0056903400000000, -0.0064808700000000 ] - [ 0.0022279900000000, -0.0052967600000000, -0.0067274500000000 ] - [ 0.0021621100000000, -0.0054429100000000, -0.0066371000000000 ] - [ -0.0021428800000000, 0.0052184700000000, -0.0067547300000000 ] - [ -0.0023513800000000, 0.0055405300000000, -0.0066475000000000 ] - [ -0.0001994600000000, -0.0036217500000000, -0.0100712800000000 ] - [ -0.0008819600000000, -0.0033548500000000, -0.0098981500000000 ] - [ 0.0032052800000000, -0.0027082300000000, 0.0002386000000000 ] - [ 0.0035610000000000, -0.0030410600000000, 0.0001725200000000 ] - [ -0.0002082800000000, 0.0034791000000000, -0.0101805200000000 ] - [ -0.0002503700000000, 0.0033360200000000, -0.0102329700000000 ] - [ 0.0040962500000000, -0.0038088800000000, -0.0079476900000000 ] - [ 0.0001344500000000, -0.0038182100000000, -0.0102519800000000 ] - [ -0.0044049800000000, 0.0061717200000000, 0.0054853100000000 ] - [ -0.0039294700000000, 0.0055031200000000, 0.0059260800000000 ] - [ 0.0006389600000000, -0.0064920000000000, 0.0065992100000000 ] - [ 0.0043644400000000, -0.0061092200000000, 0.0060059500000000 ] - [ -0.0040193300000000, -0.0057664600000000, 0.0060044300000000 ] - [ -0.0039485900000000, -0.0059130600000000, 0.0059722200000000 ] - [ 0.0041462900000000, 0.0056391100000000, 0.0059439400000000 ] - [ 0.0040305500000000, 0.0060750000000000, 0.0059226200000000 ] - [ 0.0065640000000000, -0.0024218000000000, -0.0135055300000000 ] - [ 0.0065881700000000, -0.0025446500000000, -0.0134682100000000 ] - [ -0.0063429400000000, 0.0022920300000000, -0.0134250300000000 ] - [ -0.0067707700000000, 0.0023734200000000, -0.0134822000000000 ] - [ 0.0064772600000000, 0.0025452000000000, -0.0135136800000000 ] - [ 0.0065768700000000, 0.0021131800000000, -0.0134735600000000 ] - [ -0.0080566700000000, -0.0061549900000000, -0.0149526200000000 ] - [ -0.0047861300000000, -0.0064880800000000, -0.0117047800000000 ] - [ -0.0088149100000000, 0.0171645900000000, 0.0068083300000000 ] - [ -0.0086645000000000, 0.0168605700000000, 0.0067950300000000 ] - [ 0.0085299800000000, -0.0170858800000000, 0.0068076800000000 ] - [ 0.0086272700000000, -0.0170698100000000, 0.0068302500000000 ] - [ -0.0087545600000000, -0.0170992000000000, 0.0070217700000000 ] - [ -0.0085915900000000, -0.0171927900000000, 0.0068131800000000 ] - [ 0.0086252600000000, 0.0173416200000000, 0.0067428100000000 ] - [ 0.0085915600000000, 0.0171436900000000, 0.0067549500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0033348600000000, -0.0072278400000000, -0.0049704800000000 ] - [ -0.0029103000000000, -0.0076665800000000, -0.0044444300000000 ] - [ 0.0025920700000000, 0.0076710400000000, -0.0043174800000000 ] - [ 0.0028873500000000, 0.0079629600000000, -0.0043862800000000 ] - [ -0.0022733600000000, 0.0076586900000000, -0.0042124200000000 ] - [ -0.0025810400000000, 0.0077921000000000, -0.0043026000000000 ] - [ 0.0029006700000000, -0.0087524600000000, -0.0042603100000000 ] - [ 0.0027357800000000, -0.0073825700000000, -0.0047598500000000 ] - [ -0.0013506000000000, -0.0438748200000000, -0.0139796700000000 ] - [ -0.0014589400000000, -0.0439094000000000, -0.0127579900000000 ] - [ 0.0020792500000000, 0.0436401200000000, -0.0119881800000000 ] - [ 0.0019099100000000, 0.0440641000000000, -0.0119404800000000 ] - [ -0.0016021500000000, 0.0438631500000000, -0.0127998100000000 ] - [ -0.0015190100000000, 0.0438482100000000, -0.0125037800000000 ] - [ 0.0010969300000000, -0.0445145300000000, -0.0114900700000000 ] - [ 0.0015733000000000, -0.0431232800000000, -0.0121311000000000 ] - [ -0.0483028200000000, -0.0005511100000000, 0.0507924500000000 ] - [ -0.0058393900000000, -0.0008491300000000, 0.0107179300000000 ] - [ 0.0059082200000000, 0.0008114500000000, 0.0099965500000000 ] - [ 0.0058250700000000, 0.0012490600000000, 0.0100858600000000 ] - [ -0.0072289800000000, 0.0011352200000000, 0.0110508600000000 ] - [ -0.0056940400000000, 0.0011008800000000, 0.0102824200000000 ] - [ 0.0049258700000000, -0.0009316100000000, 0.0095026000000000 ] - [ 0.0053568700000000, -0.0008007100000000, 0.0097282500000000 ] - [ 0.0176289700000000, 0.0341263500000000, 0.0410022900000000 ] - [ 0.0176713700000000, -0.0041349300000000, 0.0039808300000000 ] - [ -0.0175124200000000, 0.0055608200000000, 0.0029723000000000 ] - [ -0.0176212000000000, 0.0062252800000000, 0.0027324100000000 ] - [ 0.0175809600000000, 0.0055806000000000, 0.0036422800000000 ] - [ 0.0175682400000000, 0.0057237800000000, 0.0032593300000000 ] - [ -0.0175987400000000, -0.0062796400000000, 0.0026652700000000 ] - [ -0.0178453000000000, -0.0055665600000000, 0.0030886500000000 ] - [ -0.0064398800000000, 0.0035735800000000, 0.0135124100000000 ] - [ -0.0078955200000000, 0.0034863300000000, 0.0130175000000000 ] - [ 0.0077406300000000, -0.0037662600000000, 0.0130098200000000 ] - [ 0.0077792700000000, -0.0033564300000000, 0.0127881500000000 ] - [ 0.0310592900000000, -0.0035367100000000, 0.0480569700000000 ] - [ -0.0076950700000000, -0.0035099200000000, 0.0134913200000000 ] - [ 0.0086149000000000, 0.0036545200000000, 0.0124740400000000 ] - [ 0.0083926600000000, 0.0036601400000000, 0.0126640000000000 ] - [ 0.0092150100000000, 0.0223771600000000, 0.0172188700000000 ] - [ 0.0089613100000000, 0.0215250200000000, 0.0177762500000000 ] - [ -0.0090081500000000, -0.0217638300000000, 0.0181043400000000 ] - [ -0.0091874200000000, -0.0215236700000000, 0.0185329500000000 ] - [ 0.0089031700000000, -0.0224897600000000, 0.0169183100000000 ] - [ 0.0092681300000000, -0.0215775200000000, 0.0180145800000000 ] - [ -0.0097150600000000, -0.0190624600000000, 0.0575880800000000 ] - [ -0.0089912300000000, 0.0203815300000000, 0.0183043700000000 ] - [ 0.0039103200000000, 0.0019485800000000, -0.1661421300000000 ] - [ 0.0024305000000000, 0.0003614200000000, -0.0080474600000000 ] - [ -0.0035016500000000, 0.0006546000000000, -0.0047567800000000 ] - [ -0.0033953700000000, -0.0013463400000000, -0.0051085500000000 ] - [ 0.0026730900000000, -0.0003654500000000, -0.0081307500000000 ] - [ 0.0025107600000000, -0.0004695200000000, -0.0057022200000000 ] - [ -0.0014475200000000, 0.0013516600000000, -0.0049749800000000 ] - [ -0.0017614500000000, -0.0004132800000000, -0.0049761800000000 ] - [ 0.0001841000000000, 0.0034428300000000, -0.0103638400000000 ] - [ 0.0002291100000000, 0.0034590800000000, -0.0101575400000000 ] - [ -0.0034506800000000, -0.0027849700000000, 0.0004030800000000 ] - [ -0.0035116400000000, -0.0027800300000000, 0.0002999300000000 ] - [ 0.0044779000000000, 0.0015568800000000, -0.0003460100000000 ] - [ 0.0057515700000000, 0.0021157500000000, -0.0022121200000000 ] - [ -0.0034122900000000, 0.0029335400000000, 0.0015084000000000 ] - [ -0.0034757900000000, 0.0028259800000000, 0.0003796600000000 ] - [ 0.0022634000000000, 0.0021749100000000, 0.0000918600000000 ] - [ 0.0020397800000000, 0.0022232600000000, 0.0001964200000000 ] - [ -0.0019274700000000, -0.0020359000000000, 0.0002009400000000 ] - [ -0.0018668200000000, -0.0023026700000000, 0.0001893500000000 ] - [ -0.0001337100000000, -0.0018994900000000, 0.0021490100000000 ] - [ 0.0016922800000000, -0.0023417500000000, 0.0002146200000000 ] - [ -0.0018308900000000, 0.0023424000000000, -0.0001183100000000 ] - [ -0.0013329600000000, -0.0004512700000000, 0.0027590000000000 ] - [ -0.0060351800000000, 0.0048870800000000, -0.0023736500000000 ] - [ -0.0074936200000000, 0.0046901000000000, -0.0049282700000000 ] - [ 0.0077914400000000, -0.0047322900000000, -0.0052624800000000 ] - [ 0.0077348900000000, -0.0053052400000000, -0.0052658400000000 ] - [ -0.0078374200000000, -0.0050268500000000, -0.0050538200000000 ] - [ -0.0077122300000000, -0.0049803900000000, -0.0051410300000000 ] - [ 0.0066883600000000, 0.0079870200000000, -0.0045405900000000 ] - [ 0.0075457700000000, 0.0047348700000000, -0.0051960700000000 ] - [ 0.0016270000000000, 0.0043514900000000, -0.0019173300000000 ] - [ 0.0020853400000000, 0.0053122900000000, -0.0063084200000000 ] - [ -0.0005083200000000, -0.0022780600000000, -0.0057004000000000 ] - [ -0.0023862600000000, -0.0053391300000000, -0.0069559300000000 ] - [ 0.0023236800000000, -0.0053972000000000, -0.0066860300000000 ] - [ 0.0022289600000000, -0.0053618600000000, -0.0066769700000000 ] - [ -0.0022956600000000, 0.0055581900000000, -0.0067298700000000 ] - [ -0.0023921200000000, 0.0045890800000000, -0.0066243900000000 ] - [ -0.0004341200000000, -0.0029508000000000, -0.0100291300000000 ] - [ -0.0009381500000000, -0.0058492300000000, -0.0071535400000000 ] - [ 0.0032115900000000, -0.0026610900000000, 0.0002007300000000 ] - [ 0.0035822500000000, -0.0027328100000000, 0.0004576200000000 ] - [ -0.0001128100000000, 0.0036843500000000, -0.0100528600000000 ] - [ -0.0003784200000000, 0.0033067100000000, -0.0101522900000000 ] - [ 0.0035820200000000, -0.0039966700000000, -0.0084820000000000 ] - [ 0.0005751800000000, -0.0033571900000000, -0.0100885000000000 ] - [ -0.0036502000000000, 0.0072362300000000, 0.0100586400000000 ] - [ -0.0038874000000000, 0.0056563600000000, 0.0060650200000000 ] - [ 0.0014395700000000, -0.0066895300000000, 0.0063291200000000 ] - [ 0.0036403600000000, -0.0058945100000000, 0.0058600100000000 ] - [ -0.0041001000000000, -0.0059705500000000, 0.0062868100000000 ] - [ -0.0039715800000000, -0.0057871000000000, 0.0059704500000000 ] - [ 0.0041351800000000, 0.0058903900000000, 0.0057835000000000 ] - [ 0.0041473600000000, 0.0058603900000000, 0.0059573400000000 ] - [ 0.0065802900000000, -0.0023487200000000, -0.0130929800000000 ] - [ 0.0066411600000000, -0.0023418300000000, -0.0133922800000000 ] - [ -0.0064863900000000, 0.0023512000000000, -0.0134528000000000 ] - [ -0.0064572500000000, 0.0022165500000000, -0.0134962900000000 ] - [ 0.0064138700000000, 0.0022318600000000, -0.0130468900000000 ] - [ 0.0065473400000000, 0.0023503300000000, -0.0134024200000000 ] - [ -0.0074233200000000, -0.0036510500000000, -0.0158231700000000 ] - [ -0.0078458400000000, -0.0007371300000000, -0.0156135400000000 ] - [ -0.0108966800000000, 0.0167887600000000, 0.0047215200000000 ] - [ -0.0085807300000000, 0.0170131000000000, 0.0067908400000000 ] - [ 0.0085661200000000, -0.0170064200000000, 0.0068374800000000 ] - [ 0.0085679000000000, -0.0171070200000000, 0.0068512900000000 ] - [ -0.0060327900000000, -0.0170553300000000, 0.0041989700000000 ] - [ -0.0087011700000000, -0.0170701300000000, 0.0067733800000000 ] - [ 0.0085661800000000, 0.0172563000000000, 0.0072588900000000 ] - [ 0.0086516400000000, 0.0169549300000000, 0.0071553900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022313000000000, -0.0082593000000000, -0.0038206800000000 ] - [ -0.0026583900000000, -0.0078176500000000, -0.0043523900000000 ] - [ 0.0029787100000000, 0.0078126700000000, -0.0044786000000000 ] - [ 0.0026836400000000, 0.0075212200000000, -0.0044110100000000 ] - [ -0.0032897100000000, 0.0078255700000000, -0.0045881100000000 ] - [ -0.0029882400000000, 0.0076919100000000, -0.0044946600000000 ] - [ 0.0026710700000000, -0.0067293300000000, -0.0045310800000000 ] - [ 0.0028336500000000, -0.0081000100000000, -0.0040389100000000 ] - [ -0.0016479300000000, -0.0438115100000000, -0.0109621900000000 ] - [ -0.0015384000000000, -0.0437783600000000, -0.0121882300000000 ] - [ 0.0009204100000000, 0.0440483700000000, -0.0129596900000000 ] - [ 0.0010954400000000, 0.0436182200000000, -0.0130084700000000 ] - [ -0.0013942700000000, 0.0438254600000000, -0.0121485900000000 ] - [ -0.0014781700000000, 0.0438404100000000, -0.0124438300000000 ] - [ 0.0018950100000000, -0.0431678000000000, -0.0134578100000000 ] - [ 0.0014340300000000, -0.0445582300000000, -0.0128165800000000 ] - [ 0.0381737500000000, -0.0014109900000000, -0.0308271800000000 ] - [ -0.0057084200000000, -0.0011150200000000, 0.0099164900000000 ] - [ 0.0056389800000000, 0.0011504900000000, 0.0106365500000000 ] - [ 0.0057244000000000, 0.0007145000000000, 0.0105502700000000 ] - [ -0.0043170000000000, 0.0008298200000000, 0.0095817900000000 ] - [ -0.0058543200000000, 0.0008633300000000, 0.0103543400000000 ] - [ 0.0066246700000000, -0.0010313400000000, 0.0111331500000000 ] - [ 0.0061965000000000, -0.0011629300000000, 0.0109104100000000 ] - [ 0.0176896700000000, -0.0442745800000000, -0.0338070600000000 ] - [ 0.0175882000000000, -0.0072584700000000, 0.0026724300000000 ] - [ -0.0177483300000000, 0.0058368900000000, 0.0036856600000000 ] - [ -0.0176378000000000, 0.0051751300000000, 0.0039225600000000 ] - [ 0.0176797300000000, 0.0058177100000000, 0.0030138900000000 ] - [ 0.0176919600000000, 0.0056752200000000, 0.0033967300000000 ] - [ -0.0176585300000000, -0.0051263900000000, 0.0039885000000000 ] - [ -0.0174122100000000, -0.0058323700000000, 0.0035687900000000 ] - [ -0.0092379500000000, 0.0035582800000000, 0.0126359900000000 ] - [ -0.0077786700000000, 0.0036477300000000, 0.0131332300000000 ] - [ 0.0079361400000000, -0.0033695400000000, 0.0131391400000000 ] - [ 0.0078978000000000, -0.0037771500000000, 0.0133605300000000 ] - [ -0.0479692400000000, -0.0036529800000000, -0.0223802800000000 ] - [ -0.0079789200000000, -0.0036238300000000, 0.0126580600000000 ] - [ 0.0070569800000000, 0.0034800200000000, 0.0136761800000000 ] - [ 0.0072795400000000, 0.0034758100000000, 0.0134907300000000 ] - [ 0.0090135500000000, 0.0209348400000000, 0.0190689300000000 ] - [ 0.0092659600000000, 0.0217831800000000, 0.0185184100000000 ] - [ -0.0092178100000000, -0.0215457600000000, 0.0181872100000000 ] - [ -0.0090380100000000, -0.0217859600000000, 0.0177600000000000 ] - [ 0.0093244000000000, -0.0208256000000000, 0.0193685200000000 ] - [ 0.0089579100000000, -0.0217313400000000, 0.0182792300000000 ] - [ -0.0085246000000000, 0.0609474200000000, -0.0205836300000000 ] - [ -0.0092338800000000, 0.0229207900000000, 0.0179868400000000 ] - [ 0.0008769100000000, -0.0006615700000000, 0.1543279100000000 ] - [ 0.0026112900000000, 0.0006931800000000, -0.0035168900000000 ] - [ -0.0015482200000000, -0.0016979500000000, -0.0068065400000000 ] - [ -0.0016510200000000, 0.0003043800000000, -0.0064547300000000 ] - [ 0.0023693800000000, -0.0006798000000000, -0.0034342700000000 ] - [ 0.0025336000000000, -0.0005775700000000, -0.0058634200000000 ] - [ -0.0035966800000000, -0.0002963100000000, -0.0065854300000000 ] - [ -0.0032857600000000, 0.0014663800000000, -0.0065863000000000 ] - [ 0.0004498200000000, 0.0033906300000000, -0.0099790300000000 ] - [ 0.0004053500000000, 0.0033730600000000, -0.0101850400000000 ] - [ -0.0035623500000000, -0.0028189200000000, 0.0002260400000000 ] - [ -0.0035018700000000, -0.0028238400000000, 0.0003292600000000 ] - [ 0.0025309900000000, 0.0040518800000000, 0.0009782600000000 ] - [ 0.0012518600000000, 0.0034763100000000, 0.0028484800000000 ] - [ -0.0036005700000000, 0.0026723300000000, -0.0008698700000000 ] - [ -0.0035373300000000, 0.0027769500000000, 0.0002494100000000 ] - [ 0.0016707900000000, 0.0023848400000000, 0.0002348000000000 ] - [ 0.0018954900000000, 0.0023369100000000, 0.0001279400000000 ] - [ -0.0020066800000000, -0.0025236600000000, 0.0001245600000000 ] - [ -0.0020664100000000, -0.0022577500000000, 0.0001371500000000 ] - [ 0.0040729800000000, -0.0026535400000000, -0.0018282400000000 ] - [ 0.0022414800000000, -0.0022168000000000, 0.0001116100000000 ] - [ -0.0021040500000000, 0.0022168000000000, 0.0004431500000000 ] - [ -0.0026100900000000, 0.0050150200000000, -0.0024326800000000 ] - [ -0.0092665400000000, 0.0049201500000000, -0.0079038600000000 ] - [ -0.0078119100000000, 0.0051052200000000, -0.0053572500000000 ] - [ 0.0075162900000000, -0.0050641400000000, -0.0050206300000000 ] - [ 0.0075720000000000, -0.0044904100000000, -0.0050179700000000 ] - [ -0.0074693000000000, -0.0047700600000000, -0.0052307500000000 ] - [ -0.0075942700000000, -0.0048149000000000, -0.0051430700000000 ] - [ 0.0086261100000000, 0.0018126800000000, -0.0057440100000000 ] - [ 0.0077621200000000, 0.0050602600000000, -0.0050878300000000 ] - [ 0.0027377400000000, 0.0063494900000000, -0.0114211900000000 ] - [ 0.0022832200000000, 0.0054131600000000, -0.0070596000000000 ] - [ -0.0038548000000000, -0.0084378300000000, -0.0076649500000000 ] - [ -0.0019828200000000, -0.0053885700000000, -0.0064135100000000 ] - [ 0.0020441400000000, -0.0053317500000000, -0.0066822700000000 ] - [ 0.0021393300000000, -0.0053673900000000, -0.0066911800000000 ] - [ -0.0020703800000000, 0.0051666500000000, -0.0066398100000000 ] - [ -0.0019793600000000, 0.0061328600000000, -0.0067424500000000 ] - [ -0.0001976900000000, -0.0038884800000000, -0.0103152700000000 ] - [ 0.0003168200000000, -0.0009824300000000, -0.0131918200000000 ] - [ 0.0038025500000000, -0.0029427300000000, 0.0004278500000000 ] - [ 0.0034315300000000, -0.0028695300000000, 0.0001713400000000 ] - [ -0.0005197800000000, 0.0031500500000000, -0.0102924500000000 ] - [ -0.0002545400000000, 0.0035271800000000, -0.0101943500000000 ] - [ -0.0029455800000000, -0.0028450800000000, -0.0118584000000000 ] - [ 0.0000590100000000, -0.0034785000000000, -0.0102533300000000 ] - [ -0.0043903000000000, 0.0043967000000000, 0.0018371900000000 ] - [ -0.0041389000000000, 0.0059864200000000, 0.0058559100000000 ] - [ 0.0065953000000000, -0.0049529200000000, 0.0055920800000000 ] - [ 0.0043876700000000, -0.0057461000000000, 0.0060619300000000 ] - [ -0.0039260900000000, -0.0056702100000000, 0.0056345600000000 ] - [ -0.0040553900000000, -0.0058541300000000, 0.0059510200000000 ] - [ 0.0038920700000000, 0.0057502900000000, 0.0061387500000000 ] - [ 0.0038776400000000, 0.0057817800000000, 0.0059632700000000 ] - [ 0.0066070700000000, -0.0023165600000000, -0.0138236200000000 ] - [ 0.0065482700000000, -0.0023246600000000, -0.0135232900000000 ] - [ -0.0067011400000000, 0.0023144300000000, -0.0134633000000000 ] - [ -0.0067336900000000, 0.0024497100000000, -0.0134195100000000 ] - [ 0.0067744300000000, 0.0024334800000000, -0.0138683900000000 ] - [ 0.0066413800000000, 0.0023134900000000, -0.0135143300000000 ] - [ -0.0057714900000000, -0.0010192300000000, -0.0110919600000000 ] - [ -0.0053441400000000, -0.0039318800000000, -0.0112984500000000 ] - [ -0.0063081500000000, 0.0173399700000000, 0.0089072800000000 ] - [ -0.0086241900000000, 0.0171106800000000, 0.0068319900000000 ] - [ 0.0086385100000000, -0.0171166400000000, 0.0067845400000000 ] - [ 0.0086369800000000, -0.0170157100000000, 0.0067712500000000 ] - [ -0.0111872800000000, -0.0170719300000000, 0.0094327800000000 ] - [ -0.0085039100000000, -0.0170543600000000, 0.0068498400000000 ] - [ 0.0086391400000000, 0.0168643200000000, 0.0063609200000000 ] - [ 0.0085534100000000, 0.0171676000000000, 0.0064645900000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031921200000000, -0.0078337600000000, -0.0044236800000000 ] - [ -0.0028149700000000, -0.0076956100000000, -0.0044116200000000 ] - [ 0.0028104100000000, 0.0077169700000000, -0.0044188200000000 ] - [ 0.0029180500000000, 0.0079401000000000, -0.0047125700000000 ] - [ 0.0075282400000000, -0.0086668500000000, -0.0014203800000000 ] - [ -0.0026775600000000, 0.0077696700000000, -0.0044240400000000 ] - [ 0.0027130900000000, -0.0077048400000000, -0.0044295900000000 ] - [ 0.0025150100000000, -0.0077416100000000, -0.0043054400000000 ] - [ -0.0018294400000000, -0.0437443600000000, -0.0125693000000000 ] - [ -0.0015485900000000, -0.0438508100000000, -0.0124761800000000 ] - [ 0.0014064700000000, 0.0438692700000000, -0.0124721600000000 ] - [ 0.0015864200000000, 0.0442539000000000, -0.0139889600000000 ] - [ -0.0012067300000000, 0.0442558500000000, -0.0130325700000000 ] - [ -0.0013745000000000, 0.0437127700000000, -0.0125363300000000 ] - [ 0.0013914900000000, -0.0438781500000000, -0.0124625000000000 ] - [ 0.0009166500000000, -0.0435317500000000, -0.0126336600000000 ] - [ -0.0060305000000000, -0.0009098700000000, 0.0104242400000000 ] - [ -0.0059336000000000, -0.0008895000000000, 0.0103370800000000 ] - [ 0.0061178900000000, 0.0008855600000000, 0.0102876700000000 ] - [ 0.0048315600000000, -0.0037030600000000, 0.0062663000000000 ] - [ -0.0055489100000000, 0.0007422800000000, 0.0099227900000000 ] - [ -0.0056925800000000, 0.0010425000000000, 0.0102140000000000 ] - [ 0.0056356900000000, -0.0010211400000000, 0.0102580500000000 ] - [ 0.0054892100000000, -0.0009879000000000, 0.0103239800000000 ] - [ 0.0172404000000000, -0.0057960400000000, 0.0034571600000000 ] - [ 0.0175732600000000, -0.0056923700000000, 0.0033319200000000 ] - [ -0.0175540400000000, 0.0056796800000000, 0.0033442200000000 ] - [ -0.0175217000000000, 0.0056637000000000, 0.0034521500000000 ] - [ 0.0180335800000000, 0.0055692000000000, 0.0034524500000000 ] - [ 0.0177096800000000, 0.0060117500000000, 0.0031667400000000 ] - [ -0.0176943400000000, -0.0057792500000000, 0.0032996700000000 ] - [ -0.0177930800000000, -0.0055875900000000, 0.0034618500000000 ] - [ -0.0079398500000000, 0.0029867700000000, 0.0124516400000000 ] - [ -0.0078482300000000, 0.0036252100000000, 0.0130630700000000 ] - [ 0.0077889100000000, -0.0036018300000000, 0.0130888400000000 ] - [ 0.0073490400000000, -0.0034396000000000, 0.0134183600000000 ] - [ -0.0080788200000000, -0.0034399600000000, 0.0132522100000000 ] - [ -0.0079191600000000, -0.0036052300000000, 0.0130932800000000 ] - [ 0.0076372000000000, 0.0039403000000000, 0.0127092700000000 ] - [ 0.0084743400000000, 0.0043479600000000, 0.0132782500000000 ] - [ 0.0089417200000000, 0.0216501100000000, 0.0181960400000000 ] - [ 0.0090989000000000, 0.0216345100000000, 0.0181357300000000 ] - [ -0.0090913800000000, -0.0215872200000000, 0.0181665700000000 ] - [ 0.0057261100000000, -0.0228951900000000, 0.0258444400000000 ] - [ 0.0092144800000000, -0.0217061800000000, 0.0179964200000000 ] - [ 0.0091038700000000, -0.0218504000000000, 0.0177300800000000 ] - [ -0.0093294400000000, 0.0217142900000000, 0.0181460800000000 ] - [ -0.0092325600000000, 0.0216114800000000, 0.0181790500000000 ] - [ 0.0027914500000000, 0.0003310200000000, -0.0059165100000000 ] - [ 0.0026602300000000, 0.0005727400000000, -0.0058714700000000 ] - [ -0.0028335300000000, -0.0006386700000000, -0.0056642300000000 ] - [ -0.0027304800000000, 0.0000505500000000, -0.0051495300000000 ] - [ 0.0023883900000000, 0.0032571100000000, -0.0025235900000000 ] - [ 0.0024496700000000, -0.0007044000000000, -0.0055247800000000 ] - [ -0.0024316500000000, 0.0005936400000000, -0.0057196000000000 ] - [ -0.0020006800000000, 0.0006343200000000, -0.0059853700000000 ] - [ -0.0318124300000000, 0.0204606600000000, -0.0130164400000000 ] - [ 0.0002558000000000, 0.0034372500000000, -0.0101575800000000 ] - [ -0.0037970900000000, -0.0027961400000000, 0.0001253300000000 ] - [ -0.0035513400000000, -0.0028014100000000, 0.0002996300000000 ] - [ 0.0035661400000000, 0.0028071500000000, 0.0003049300000000 ] - [ 0.0037920700000000, 0.0029489200000000, 0.0003309900000000 ] - [ -0.0033917100000000, 0.0027448000000000, 0.0002938600000000 ] - [ -0.0034497600000000, 0.0027833200000000, 0.0003320300000000 ] - [ 0.0020154900000000, 0.0023311600000000, 0.0001926000000000 ] - [ 0.0019504000000000, 0.0021311600000000, 0.0001942300000000 ] - [ -0.0019195400000000, -0.0021322100000000, 0.0003057200000000 ] - [ -0.0019201000000000, -0.0023767500000000, 0.0002913100000000 ] - [ 0.0063947700000000, -0.0010199600000000, 0.0008046100000000 ] - [ 0.0019802300000000, -0.0023443400000000, 0.0000933600000000 ] - [ -0.0019808800000000, 0.0022880800000000, 0.0001330300000000 ] - [ -0.0018120100000000, 0.0023436900000000, 0.0000545200000000 ] - [ -0.0073921100000000, 0.0048313900000000, -0.0051114100000000 ] - [ -0.0076019100000000, 0.0048902800000000, -0.0051380800000000 ] - [ 0.0075954600000000, -0.0049047800000000, -0.0051598500000000 ] - [ 0.0073658200000000, -0.0049512100000000, -0.0052150400000000 ] - [ -0.0089576000000000, -0.0034928600000000, -0.0055498600000000 ] - [ -0.0077860000000000, -0.0049383200000000, -0.0051464400000000 ] - [ 0.0077447100000000, 0.0048774500000000, -0.0051492300000000 ] - [ 0.0077830000000000, 0.0048866700000000, -0.0050557000000000 ] - [ 0.0023956000000000, 0.0053443700000000, -0.0066030100000000 ] - [ 0.0022302400000000, 0.0053948500000000, -0.0066650700000000 ] - [ -0.0021960500000000, -0.0053948300000000, -0.0066986600000000 ] - [ -0.0022372700000000, -0.0047299100000000, -0.0069242900000000 ] - [ 0.0052563600000000, -0.0044464000000000, -0.0095324300000000 ] - [ 0.0021685900000000, -0.0053627100000000, -0.0066987600000000 ] - [ -0.0021634400000000, 0.0053512500000000, -0.0066688200000000 ] - [ -0.0021181500000000, 0.0052713100000000, -0.0066552100000000 ] - [ -0.0002740700000000, -0.0034661600000000, -0.0101439900000000 ] - [ -0.0001739800000000, -0.0034021300000000, -0.0101557700000000 ] - [ 0.0033794700000000, -0.0029452600000000, 0.0002629300000000 ] - [ 0.0028916200000000, -0.0032779400000000, 0.0003501800000000 ] - [ -0.0004109900000000, 0.0034726600000000, -0.0101925600000000 ] - [ -0.0004107200000000, 0.0033046900000000, -0.0102000000000000 ] - [ 0.0004567000000000, -0.0033154800000000, -0.0101062100000000 ] - [ 0.0004303300000000, -0.0034587200000000, -0.0101832600000000 ] - [ -0.0039894900000000, 0.0057254500000000, 0.0059258100000000 ] - [ -0.0039624400000000, 0.0058462500000000, 0.0059406900000000 ] - [ 0.0045000200000000, -0.0067206600000000, 0.0054920200000000 ] - [ 0.0043063900000000, -0.0053271500000000, 0.0060433000000000 ] - [ -0.0040308400000000, -0.0058919900000000, 0.0060086500000000 ] - [ -0.0040120600000000, -0.0057919900000000, 0.0059847300000000 ] - [ 0.0040231100000000, 0.0058233700000000, 0.0059544600000000 ] - [ 0.0054374600000000, 0.0053886900000000, 0.0055308500000000 ] - [ 0.0065988300000000, -0.0022737600000000, -0.0134583100000000 ] - [ 0.0065813400000000, -0.0023581900000000, -0.0134498100000000 ] - [ -0.0065907800000000, 0.0023703700000000, -0.0134509000000000 ] - [ -0.0063096900000000, 0.0010880200000000, -0.0126938900000000 ] - [ 0.0069106500000000, 0.0022116000000000, -0.0125224600000000 ] - [ 0.0066231100000000, 0.0023325400000000, -0.0134658200000000 ] - [ -0.0065423000000000, -0.0023794400000000, -0.0134985900000000 ] - [ -0.0062613400000000, -0.0022824600000000, -0.0134365400000000 ] - [ -0.0084990300000000, 0.0170659500000000, 0.0068323600000000 ] - [ -0.0085504500000000, 0.0170220100000000, 0.0068067100000000 ] - [ 0.0085579100000000, -0.0170141600000000, 0.0068178400000000 ] - [ 0.0084718500000000, -0.0174410200000000, 0.0065613200000000 ] - [ -0.0085152900000000, -0.0184692800000000, 0.0047215200000000 ] - [ -0.0086720700000000, -0.0170081400000000, 0.0067889100000000 ] - [ 0.0087334700000000, 0.0170609300000000, 0.0068690500000000 ] - [ 0.0087030200000000, 0.0170993800000000, 0.0067797800000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023767600000000, -0.0076515400000000, -0.0043733500000000 ] - [ -0.0027529300000000, -0.0077886400000000, -0.0043862100000000 ] - [ 0.0027568800000000, 0.0077655200000000, -0.0043796700000000 ] - [ 0.0026510000000000, 0.0075444000000000, -0.0040857900000000 ] - [ -0.0129140900000000, 0.0236191500000000, -0.0072911500000000 ] - [ -0.0028906200000000, 0.0077138400000000, -0.0043744200000000 ] - [ 0.0028543600000000, -0.0077785300000000, -0.0043687700000000 ] - [ 0.0030533700000000, -0.0077431000000000, -0.0044921900000000 ] - [ -0.0011756400000000, -0.0439415200000000, -0.0123829300000000 ] - [ -0.0014490700000000, -0.0438354200000000, -0.0124710300000000 ] - [ 0.0015920100000000, 0.0438185100000000, -0.0124742300000000 ] - [ 0.0014254700000000, 0.0434631300000000, -0.0110026000000000 ] - [ -0.0017864000000000, 0.0434282100000000, -0.0119112800000000 ] - [ -0.0016226600000000, 0.0439711400000000, -0.0124124500000000 ] - [ 0.0016060700000000, -0.0438093200000000, -0.0124848800000000 ] - [ 0.0020776700000000, -0.0441537800000000, -0.0123133900000000 ] - [ -0.0055172500000000, -0.0010538700000000, 0.0102098200000000 ] - [ -0.0056130900000000, -0.0010750400000000, 0.0102946500000000 ] - [ 0.0054284100000000, 0.0010777100000000, 0.0103446100000000 ] - [ 0.0068015100000000, 0.0055978100000000, 0.0143173300000000 ] - [ -0.0059890300000000, 0.0012212600000000, 0.0107111100000000 ] - [ -0.0058550000000000, 0.0009226900000000, 0.0104185600000000 ] - [ 0.0059100500000000, -0.0009438100000000, 0.0103739200000000 ] - [ 0.0060565000000000, -0.0009773500000000, 0.0103080000000000 ] - [ 0.0180124400000000, -0.0055984900000000, 0.0032045700000000 ] - [ 0.0176856300000000, -0.0057016600000000, 0.0033249900000000 ] - [ -0.0177047900000000, 0.0057155100000000, 0.0033121300000000 ] - [ -0.0177389900000000, 0.0057346100000000, 0.0032075600000000 ] - [ 0.0172224600000000, 0.0058157900000000, 0.0032020700000000 ] - [ 0.0175497200000000, 0.0053821000000000, 0.0034914300000000 ] - [ -0.0175649900000000, -0.0056162300000000, 0.0033566700000000 ] - [ -0.0174658200000000, -0.0058079100000000, 0.0031940900000000 ] - [ -0.0077484800000000, 0.0041415700000000, 0.0136808000000000 ] - [ -0.0078304900000000, 0.0035089500000000, 0.0130835300000000 ] - [ 0.0078891500000000, -0.0035341300000000, 0.0130586400000000 ] - [ 0.0083257900000000, -0.0036947700000000, 0.0127293300000000 ] - [ -0.0076008700000000, -0.0036939700000000, 0.0128962100000000 ] - [ -0.0077599300000000, -0.0035308500000000, 0.0130526400000000 ] - [ 0.0080424400000000, 0.0031913000000000, 0.0134394200000000 ] - [ 0.0072153100000000, 0.0028074500000000, 0.0128753600000000 ] - [ 0.0092848400000000, 0.0216562700000000, 0.0180959100000000 ] - [ 0.0091293500000000, 0.0216708500000000, 0.0181569500000000 ] - [ -0.0091365900000000, -0.0217190900000000, 0.0181257700000000 ] - [ -0.0248088800000000, -0.0203653100000000, 0.0099748300000000 ] - [ 0.0090133000000000, -0.0216005500000000, 0.0182972800000000 ] - [ 0.0091242100000000, -0.0214553900000000, 0.0185644400000000 ] - [ -0.0088951900000000, 0.0215915100000000, 0.0181460000000000 ] - [ -0.0089963600000000, 0.0216938400000000, 0.0181131300000000 ] - [ 0.0022488000000000, 0.0007195300000000, -0.0056506700000000 ] - [ 0.0023816500000000, 0.0004824700000000, -0.0056948200000000 ] - [ -0.0022140600000000, -0.0004050400000000, -0.0059001800000000 ] - [ -0.0023146400000000, -0.0010852400000000, -0.0064043000000000 ] - [ 0.0026322100000000, -0.0042931700000000, -0.0090508500000000 ] - [ 0.0025929300000000, -0.0003411800000000, -0.0060409800000000 ] - [ -0.0026142900000000, 0.0004599700000000, -0.0058430800000000 ] - [ -0.0030443100000000, 0.0004175000000000, -0.0055780800000000 ] - [ 0.0329405400000000, -0.0130480900000000, -0.0069136300000000 ] - [ 0.0003747000000000, 0.0033967200000000, -0.0101851800000000 ] - [ -0.0032195600000000, -0.0028151200000000, 0.0005115900000000 ] - [ -0.0034637600000000, -0.0028037900000000, 0.0003294200000000 ] - [ 0.0034489900000000, 0.0027974600000000, 0.0003235300000000 ] - [ 0.0032243400000000, 0.0026574200000000, 0.0002984000000000 ] - [ -0.0036230000000000, 0.0028581900000000, 0.0003341500000000 ] - [ -0.0035634000000000, 0.0028206700000000, 0.0002954200000000 ] - [ 0.0019185300000000, 0.0022265300000000, 0.0001351800000000 ] - [ 0.0019841300000000, 0.0024266900000000, 0.0001337900000000 ] - [ -0.0020142100000000, -0.0024249500000000, 0.0000234500000000 ] - [ -0.0020138300000000, -0.0021822400000000, 0.0000376200000000 ] - [ -0.0022016900000000, -0.0035265300000000, -0.0004547200000000 ] - [ 0.0019533700000000, -0.0022126600000000, 0.0002349700000000 ] - [ -0.0019530500000000, 0.0022706200000000, 0.0001959000000000 ] - [ -0.0021228500000000, 0.0022149200000000, 0.0002741100000000 ] - [ -0.0079151500000000, 0.0049596200000000, -0.0051748500000000 ] - [ -0.0077072600000000, 0.0048997800000000, -0.0051481000000000 ] - [ 0.0077139900000000, -0.0048859100000000, -0.0051240500000000 ] - [ 0.0079426600000000, -0.0048398500000000, -0.0050700000000000 ] - [ -0.0063167700000000, -0.0063060700000000, -0.0047365600000000 ] - [ -0.0075247000000000, -0.0048522700000000, -0.0051386400000000 ] - [ 0.0075647300000000, 0.0049129200000000, -0.0051365500000000 ] - [ 0.0075260300000000, 0.0049040000000000, -0.0052295300000000 ] - [ 0.0019738800000000, 0.0053803200000000, -0.0067658000000000 ] - [ 0.0021393800000000, 0.0053291400000000, -0.0067011400000000 ] - [ -0.0021748400000000, -0.0053326100000000, -0.0066689300000000 ] - [ -0.0021340700000000, -0.0059937400000000, -0.0064445600000000 ] - [ -0.0010575100000000, -0.0063285900000000, -0.0037347400000000 ] - [ 0.0022013300000000, -0.0053643300000000, -0.0066698700000000 ] - [ -0.0022070100000000, 0.0053746100000000, -0.0066992800000000 ] - [ -0.0022511300000000, 0.0054523800000000, -0.0067125800000000 ] - [ -0.0003563000000000, -0.0033721600000000, -0.0101987200000000 ] - [ -0.0004545000000000, -0.0034343000000000, -0.0101864700000000 ] - [ 0.0036353800000000, -0.0026597900000000, 0.0003656000000000 ] - [ 0.0041207500000000, -0.0023210900000000, 0.0002702900000000 ] - [ -0.0002194200000000, 0.0033628600000000, -0.0101509100000000 ] - [ -0.0002190500000000, 0.0035303700000000, -0.0101440000000000 ] - [ 0.0001735000000000, -0.0035203200000000, -0.0102352600000000 ] - [ 0.0001999400000000, -0.0033775000000000, -0.0101587600000000 ] - [ -0.0040381500000000, 0.0059170300000000, 0.0059872600000000 ] - [ -0.0040650300000000, 0.0057972600000000, 0.0059723200000000 ] - [ 0.0035301600000000, -0.0049194300000000, 0.0064202600000000 ] - [ 0.0037174300000000, -0.0063155500000000, 0.0058713300000000 ] - [ -0.0039987800000000, -0.0057516000000000, 0.0059078300000000 ] - [ -0.0040156700000000, -0.0058498300000000, 0.0059289400000000 ] - [ 0.0040032600000000, 0.0058202200000000, 0.0059581700000000 ] - [ 0.0025988400000000, 0.0062538400000000, 0.0063799600000000 ] - [ 0.0065947800000000, -0.0023928400000000, -0.0134556800000000 ] - [ 0.0066092200000000, -0.0023089100000000, -0.0134636500000000 ] - [ -0.0065999400000000, 0.0022987700000000, -0.0134615100000000 ] - [ -0.0068833800000000, 0.0035797200000000, -0.0142210200000000 ] - [ 0.0062800400000000, 0.0024506200000000, -0.0143880000000000 ] - [ 0.0065688500000000, 0.0023344300000000, -0.0134468900000000 ] - [ -0.0066490200000000, -0.0022876000000000, -0.0134148900000000 ] - [ -0.0069290500000000, -0.0023860600000000, -0.0134770500000000 ] - [ -0.0087055200000000, 0.0170643700000000, 0.0067839800000000 ] - [ -0.0086561100000000, 0.0171080300000000, 0.0068107200000000 ] - [ 0.0086470200000000, -0.0171153900000000, 0.0067992100000000 ] - [ 0.0087297400000000, -0.0166918200000000, 0.0070593500000000 ] - [ -0.0086814300000000, -0.0156919100000000, 0.0088613800000000 ] - [ -0.0085348500000000, -0.0171232500000000, 0.0068290700000000 ] - [ 0.0084715500000000, 0.0170673200000000, 0.0067478400000000 ] - [ 0.0085006100000000, 0.0170316300000000, 0.0068360500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0028181000000000, -0.0077078100000000, -0.0044127700000000 ] - [ -0.0026944900000000, -0.0077929500000000, -0.0044054900000000 ] - [ 0.0027254200000000, 0.0077512900000000, -0.0044265600000000 ] - [ 0.0029831300000000, 0.0079088200000000, -0.0044170500000000 ] - [ -0.0186462900000000, 0.0222713900000000, -0.0079716600000000 ] - [ -0.0029377400000000, 0.0072747400000000, -0.0044503500000000 ] - [ 0.0028978900000000, -0.0078172100000000, -0.0043693700000000 ] - [ 0.0023938200000000, -0.0076726500000000, -0.0042160800000000 ] - [ -0.0011798500000000, -0.0436860000000000, -0.0122740300000000 ] - [ -0.0015532000000000, -0.0439646000000000, -0.0124832800000000 ] - [ 0.0017386900000000, 0.0435770500000000, -0.0123520400000000 ] - [ 0.0022231600000000, 0.0423278000000000, -0.0130979800000000 ] - [ -0.0007648900000000, 0.0444079100000000, -0.0133210700000000 ] - [ -0.0012444500000000, 0.0433927900000000, -0.0126235800000000 ] - [ 0.0015571700000000, -0.0438955400000000, -0.0124880100000000 ] - [ 0.0012820700000000, -0.0437087400000000, -0.0125338700000000 ] - [ -0.0056260100000000, -0.0009109000000000, 0.0102772200000000 ] - [ -0.0058224700000000, -0.0010176100000000, 0.0103120200000000 ] - [ 0.0058689900000000, 0.0000035600000000, 0.0104822800000000 ] - [ 0.0027307700000000, 0.0180648700000000, 0.0231372900000000 ] - [ -0.0055527900000000, 0.0012186200000000, 0.0108710700000000 ] - [ -0.0057809800000000, 0.0008457800000000, 0.0103468500000000 ] - [ 0.0058401400000000, -0.0010655100000000, 0.0103790200000000 ] - [ 0.0058331700000000, -0.0009210100000000, 0.0103153300000000 ] - [ 0.0174334900000000, -0.0054496700000000, 0.0033371800000000 ] - [ 0.0175702600000000, -0.0058850600000000, 0.0032911000000000 ] - [ -0.0175541400000000, 0.0054258000000000, 0.0035260300000000 ] - [ -0.0181010500000000, 0.0058647000000000, 0.0030378000000000 ] - [ 0.0181054100000000, 0.0064895900000000, 0.0038320900000000 ] - [ 0.0176715000000000, 0.0056072300000000, 0.0034119200000000 ] - [ -0.0176151500000000, -0.0057138600000000, 0.0032919800000000 ] - [ -0.0176190900000000, -0.0056656500000000, 0.0033329300000000 ] - [ -0.0080792400000000, 0.0034967800000000, 0.0127651100000000 ] - [ -0.0077751900000000, 0.0034485900000000, 0.0131006500000000 ] - [ 0.0078310500000000, -0.0036132500000000, 0.0131112200000000 ] - [ 0.0082017400000000, -0.0035561800000000, 0.0128969400000000 ] - [ -0.0076861400000000, -0.0033734900000000, 0.0128203300000000 ] - [ -0.0079018500000000, -0.0037396000000000, 0.0130718300000000 ] - [ 0.0080584100000000, 0.0030242500000000, 0.0134736200000000 ] - [ 0.0076974700000000, 0.0038804100000000, 0.0130745800000000 ] - [ 0.0091398000000000, 0.0218120100000000, 0.0181157000000000 ] - [ 0.0091806200000000, 0.0215437300000000, 0.0181963500000000 ] - [ -0.0091042700000000, -0.0218649200000000, 0.0181226100000000 ] - [ -0.0130269100000000, -0.0233296600000000, 0.0159404000000000 ] - [ 0.0090730800000000, -0.0217872200000000, 0.0184527300000000 ] - [ 0.0087269400000000, -0.0218306900000000, 0.0177219300000000 ] - [ -0.0086121200000000, 0.0216531700000000, 0.0179172700000000 ] - [ -0.0092258500000000, 0.0215763700000000, 0.0182052000000000 ] - [ 0.0023603300000000, 0.0002425600000000, -0.0057557900000000 ] - [ 0.0026045700000000, 0.0006743400000000, -0.0057400500000000 ] - [ -0.0026085100000000, -0.0003190000000000, -0.0062504900000000 ] - [ 0.0007404300000000, -0.0005810600000000, -0.0033481300000000 ] - [ 0.0030668400000000, -0.0001420600000000, -0.0052198800000000 ] - [ 0.0025371400000000, -0.0001211600000000, -0.0058442600000000 ] - [ -0.0025519400000000, 0.0006078200000000, -0.0058914100000000 ] - [ -0.0026724700000000, 0.0004662600000000, -0.0055134100000000 ] - [ 0.0168213900000000, -0.0350294200000000, -0.0171400100000000 ] - [ 0.0003363400000000, 0.0037502100000000, -0.0100795000000000 ] - [ -0.0035214100000000, -0.0033571500000000, 0.0002634600000000 ] - [ -0.0035046100000000, -0.0026860800000000, 0.0002846200000000 ] - [ 0.0034762700000000, 0.0028618500000000, 0.0003180500000000 ] - [ 0.0035724400000000, 0.0027765300000000, 0.0003224200000000 ] - [ -0.0035641800000000, 0.0028113800000000, 0.0002893400000000 ] - [ -0.0035086100000000, 0.0028095300000000, 0.0003232600000000 ] - [ 0.0020170400000000, 0.0022996300000000, 0.0001337100000000 ] - [ 0.0018376700000000, 0.0023033500000000, 0.0002118100000000 ] - [ -0.0019571000000000, -0.0022602800000000, 0.0002377900000000 ] - [ -0.0019824000000000, -0.0022637700000000, 0.0002260900000000 ] - [ 0.0004067500000000, -0.0035116700000000, 0.0001890700000000 ] - [ 0.0020537400000000, -0.0020963000000000, 0.0002377900000000 ] - [ -0.0020263300000000, 0.0023755000000000, 0.0001049300000000 ] - [ -0.0017329300000000, 0.0021641300000000, 0.0001949400000000 ] - [ -0.0076944500000000, 0.0048076000000000, -0.0051026100000000 ] - [ -0.0076750200000000, 0.0049663000000000, -0.0051481700000000 ] - [ 0.0077158200000000, -0.0047971800000000, -0.0051396100000000 ] - [ 0.0075104800000000, -0.0051505200000000, -0.0054501400000000 ] - [ -0.0038045800000000, 0.0027945200000000, -0.0081417500000000 ] - [ -0.0078839300000000, -0.0038880400000000, -0.0054428100000000 ] - [ 0.0076130800000000, 0.0049134100000000, -0.0051283900000000 ] - [ 0.0077172000000000, 0.0049557400000000, -0.0050894300000000 ] - [ 0.0017464500000000, 0.0054091300000000, -0.0068507300000000 ] - [ 0.0022172000000000, 0.0054052700000000, -0.0066772000000000 ] - [ -0.0022486700000000, -0.0053196600000000, -0.0067506900000000 ] - [ -0.0022690300000000, -0.0047562100000000, -0.0067509700000000 ] - [ 0.0030461700000000, -0.0059009300000000, -0.0069587000000000 ] - [ 0.0021106500000000, -0.0051969300000000, -0.0067124300000000 ] - [ -0.0021969200000000, 0.0054059700000000, -0.0066887200000000 ] - [ -0.0022231600000000, 0.0052688700000000, -0.0067265900000000 ] - [ -0.0003627700000000, -0.0033492800000000, -0.0101513500000000 ] - [ -0.0002996500000000, -0.0035639100000000, -0.0102253100000000 ] - [ 0.0036019400000000, -0.0026786300000000, 0.0004110200000000 ] - [ 0.0031241400000000, -0.0021526400000000, -0.0005527200000000 ] - [ -0.0002030600000000, 0.0033643700000000, -0.0102433200000000 ] - [ -0.0003696800000000, 0.0033639600000000, -0.0101949100000000 ] - [ 0.0002140300000000, -0.0033944900000000, -0.0102246100000000 ] - [ 0.0003566000000000, -0.0034336200000000, -0.0101503700000000 ] - [ -0.0040924700000000, 0.0058948300000000, 0.0059897900000000 ] - [ -0.0038388500000000, 0.0059086700000000, 0.0059482100000000 ] - [ 0.0035063800000000, -0.0045612900000000, 0.0063171400000000 ] - [ 0.0048177800000000, -0.0051228300000000, 0.0058926900000000 ] - [ -0.0040460900000000, -0.0059499100000000, 0.0060348600000000 ] - [ -0.0040622200000000, -0.0057124300000000, 0.0060424900000000 ] - [ 0.0039926800000000, 0.0058782600000000, 0.0059513000000000 ] - [ 0.0041812200000000, 0.0056677800000000, 0.0058278400000000 ] - [ 0.0065820400000000, -0.0023652900000000, -0.0134680400000000 ] - [ 0.0064875700000000, -0.0023055400000000, -0.0134560100000000 ] - [ -0.0065973300000000, 0.0023278900000000, -0.0134754600000000 ] - [ -0.0067568500000000, 0.0019165400000000, -0.0133514000000000 ] - [ 0.0061457800000000, 0.0021068800000000, -0.0144339400000000 ] - [ 0.0066739600000000, 0.0025253000000000, -0.0134473700000000 ] - [ -0.0066649200000000, -0.0022230300000000, -0.0134188200000000 ] - [ -0.0060372500000000, -0.0023582600000000, -0.0135192800000000 ] - [ -0.0086242800000000, 0.0170449600000000, 0.0067965700000000 ] - [ -0.0086255200000000, 0.0170578600000000, 0.0068206100000000 ] - [ 0.0087302500000000, -0.0170198000000000, 0.0067202300000000 ] - [ 0.0074874500000000, -0.0172936500000000, 0.0074465000000000 ] - [ -0.0094786500000000, -0.0163693000000000, 0.0097323300000000 ] - [ -0.0086450000000000, -0.0169259400000000, 0.0067506700000000 ] - [ 0.0084449200000000, 0.0170803400000000, 0.0067393900000000 ] - [ 0.0086341500000000, 0.0170522500000000, 0.0067704500000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0027494300000000, -0.0077738600000000, -0.0043840200000000 ] - [ -0.0028742600000000, -0.0076896900000000, -0.0043917000000000 ] - [ 0.0028434600000000, 0.0077338100000000, -0.0043709900000000 ] - [ 0.0025831600000000, 0.0075756500000000, -0.0043722900000000 ] - [ 0.0137549600000000, -0.0073745700000000, -0.0007079600000000 ] - [ -0.0026335900000000, 0.0082104200000000, -0.0043492700000000 ] - [ 0.0026700500000000, -0.0076642600000000, -0.0044274200000000 ] - [ 0.0031749100000000, -0.0078106800000000, -0.0045785700000000 ] - [ -0.0018198500000000, -0.0440008500000000, -0.0126738700000000 ] - [ -0.0014442100000000, -0.0437205200000000, -0.0124636800000000 ] - [ 0.0012584800000000, 0.0441168600000000, -0.0125930900000000 ] - [ 0.0007964100000000, 0.0453452800000000, -0.0118866700000000 ] - [ -0.0022477100000000, 0.0432812100000000, -0.0116189000000000 ] - [ -0.0017579500000000, 0.0443004700000000, -0.0123227200000000 ] - [ 0.0014405600000000, -0.0437911100000000, -0.0124591000000000 ] - [ 0.0017222600000000, -0.0439812500000000, -0.0124114600000000 ] - [ -0.0059228900000000, -0.0010515000000000, 0.0103569400000000 ] - [ -0.0057235800000000, -0.0009452300000000, 0.0103222500000000 ] - [ 0.0056786900000000, 0.0019786600000000, 0.0101506700000000 ] - [ 0.0087055500000000, -0.0154199000000000, -0.0018630000000000 ] - [ -0.0059978600000000, 0.0007504600000000, 0.0097630400000000 ] - [ -0.0057685400000000, 0.0011214900000000, 0.0102895300000000 ] - [ 0.0057077900000000, -0.0008962300000000, 0.0102554000000000 ] - [ 0.0057149900000000, -0.0010415000000000, 0.0103195800000000 ] - [ 0.0178280100000000, -0.0059440600000000, 0.0033205600000000 ] - [ 0.0176903700000000, -0.0055094800000000, 0.0033652400000000 ] - [ -0.0177080500000000, 0.0059757200000000, 0.0031280900000000 ] - [ -0.0171539400000000, 0.0055351100000000, 0.0036271600000000 ] - [ 0.0171358000000000, 0.0048935200000000, 0.0028087700000000 ] - [ 0.0175856100000000, 0.0057976100000000, 0.0032399000000000 ] - [ -0.0176445400000000, -0.0056829600000000, 0.0033649200000000 ] - [ -0.0176401500000000, -0.0057324900000000, 0.0033226500000000 ] - [ -0.0075958200000000, 0.0036419500000000, 0.0133893500000000 ] - [ -0.0079003000000000, 0.0036873500000000, 0.0130491700000000 ] - [ 0.0078442800000000, -0.0035188400000000, 0.0130377300000000 ] - [ 0.0074756300000000, -0.0035780800000000, 0.0132499000000000 ] - [ -0.0079917000000000, -0.0037600300000000, 0.0133305400000000 ] - [ -0.0077715900000000, -0.0033916600000000, 0.0130775300000000 ] - [ 0.0076204500000000, 0.0041072300000000, 0.0126816900000000 ] - [ 0.0079822800000000, 0.0032558900000000, 0.0130732900000000 ] - [ 0.0090871700000000, 0.0214982400000000, 0.0181762500000000 ] - [ 0.0090455800000000, 0.0217674200000000, 0.0180958700000000 ] - [ -0.0091233100000000, -0.0214401200000000, 0.0181706800000000 ] - [ -0.0050800400000000, -0.0200177900000000, 0.0204260100000000 ] - [ 0.0091532800000000, -0.0215184500000000, 0.0178381000000000 ] - [ 0.0095075800000000, -0.0214681200000000, 0.0185866700000000 ] - [ -0.0096135900000000, 0.0216573600000000, 0.0183750800000000 ] - [ -0.0089997200000000, 0.0217349000000000, 0.0180863500000000 ] - [ 0.0026802500000000, 0.0008132800000000, -0.0058070000000000 ] - [ 0.0024345800000000, 0.0003823500000000, -0.0058253600000000 ] - [ -0.0024355000000000, -0.0007235200000000, -0.0053117000000000 ] - [ -0.0058101900000000, -0.0004433600000000, -0.0082146100000000 ] - [ 0.0019760600000000, -0.0009231700000000, -0.0063704000000000 ] - [ 0.0025043500000000, -0.0009222500000000, -0.0057223200000000 ] - [ -0.0024944600000000, 0.0004467600000000, -0.0056700400000000 ] - [ -0.0023763000000000, 0.0005892100000000, -0.0060473300000000 ] - [ -0.0166836600000000, 0.0419303700000000, -0.0041189600000000 ] - [ 0.0002967700000000, 0.0030812500000000, -0.0102658100000000 ] - [ -0.0034946600000000, -0.0022436600000000, 0.0003724800000000 ] - [ -0.0035090100000000, -0.0029162900000000, 0.0003447600000000 ] - [ 0.0035380100000000, 0.0027428400000000, 0.0003099800000000 ] - [ 0.0034399000000000, 0.0028269700000000, 0.0003058700000000 ] - [ -0.0034497000000000, 0.0027926400000000, 0.0003387800000000 ] - [ -0.0035058300000000, 0.0027955700000000, 0.0003046700000000 ] - [ 0.0019161300000000, 0.0022612200000000, 0.0001916200000000 ] - [ 0.0020970600000000, 0.0022592400000000, 0.0001142900000000 ] - [ -0.0019777100000000, -0.0022981500000000, 0.0000867900000000 ] - [ -0.0019519600000000, -0.0022937400000000, 0.0000987500000000 ] - [ 0.0035207100000000, -0.0010545900000000, 0.0001277200000000 ] - [ 0.0018790400000000, -0.0024606400000000, 0.0000866400000000 ] - [ -0.0019066900000000, 0.0021858000000000, 0.0002216600000000 ] - [ -0.0022036100000000, 0.0023992100000000, 0.0001314700000000 ] - [ -0.0076121300000000, 0.0049898600000000, -0.0051838100000000 ] - [ -0.0076315200000000, 0.0048299800000000, -0.0051374500000000 ] - [ 0.0075911700000000, -0.0049960600000000, -0.0051436200000000 ] - [ 0.0077969400000000, -0.0046414500000000, -0.0048358400000000 ] - [ -0.0116406500000000, -0.0129804200000000, -0.0019736200000000 ] - [ -0.0074188600000000, -0.0059111000000000, -0.0048324100000000 ] - [ 0.0076936300000000, 0.0048831600000000, -0.0051571600000000 ] - [ 0.0075885700000000, 0.0048411900000000, -0.0051971200000000 ] - [ 0.0026233800000000, 0.0053187100000000, -0.0065178100000000 ] - [ 0.0021502100000000, 0.0053222300000000, -0.0066904000000000 ] - [ -0.0021193300000000, -0.0054079600000000, -0.0066164400000000 ] - [ -0.0021032100000000, -0.0059696700000000, -0.0066182400000000 ] - [ 0.0013033600000000, -0.0048173100000000, -0.0064051300000000 ] - [ 0.0022591800000000, -0.0055327800000000, -0.0066565000000000 ] - [ -0.0021716500000000, 0.0053236200000000, -0.0066798900000000 ] - [ -0.0021451100000000, 0.0054605300000000, -0.0066422900000000 ] - [ -0.0002703100000000, -0.0034855300000000, -0.0101929300000000 ] - [ -0.0003331000000000, -0.0032702000000000, -0.0101181800000000 ] - [ 0.0034112500000000, -0.0029261900000000, 0.0002137200000000 ] - [ 0.0038806400000000, -0.0033910700000000, 0.0011366000000000 ] - [ -0.0004305300000000, 0.0034725300000000, -0.0101012800000000 ] - [ -0.0002618600000000, 0.0034724400000000, -0.0101507000000000 ] - [ 0.0004193500000000, -0.0034386900000000, -0.0101177100000000 ] - [ 0.0002757800000000, -0.0033988300000000, -0.0101917700000000 ] - [ -0.0039331000000000, 0.0057492900000000, 0.0059292200000000 ] - [ -0.0041898800000000, 0.0057364200000000, 0.0059709800000000 ] - [ 0.0045207800000000, -0.0070774600000000, 0.0056094500000000 ] - [ 0.0032129000000000, -0.0065148800000000, 0.0060292100000000 ] - [ -0.0039800100000000, -0.0056885200000000, 0.0058836100000000 ] - [ -0.0039646000000000, -0.0059275200000000, 0.0058765900000000 ] - [ 0.0040332500000000, 0.0057662200000000, 0.0059684800000000 ] - [ 0.0038385700000000, 0.0059799600000000, 0.0060948600000000 ] - [ 0.0066072900000000, -0.0022995400000000, -0.0134470800000000 ] - [ 0.0067029700000000, -0.0023581600000000, -0.0134599800000000 ] - [ -0.0065920100000000, 0.0023424600000000, -0.0134396800000000 ] - [ -0.0064357600000000, 0.0027599900000000, -0.0135686900000000 ] - [ 0.0070425500000000, 0.0025644200000000, -0.0124843400000000 ] - [ 0.0065150600000000, 0.0021406800000000, -0.0134681000000000 ] - [ -0.0065243900000000, -0.0024411100000000, -0.0134972300000000 ] - [ -0.0071495900000000, -0.0023067000000000, -0.0133963100000000 ] - [ -0.0085815700000000, 0.0170812500000000, 0.0068251900000000 ] - [ -0.0085803700000000, 0.0170689600000000, 0.0068012900000000 ] - [ 0.0084731900000000, -0.0171024000000000, 0.0069023700000000 ] - [ 0.0097219900000000, -0.0168262700000000, 0.0061756900000000 ] - [ -0.0076891600000000, -0.0177840800000000, 0.0038136800000000 ] - [ -0.0085606200000000, -0.0171973000000000, 0.0068724500000000 ] - [ 0.0087594800000000, 0.0170433400000000, 0.0068822000000000 ] - [ 0.0085695400000000, 0.0170732400000000, 0.0068500100000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0029578700000000, -0.0079167200000000, -0.0042935900000000 ] - [ -0.0027457800000000, -0.0077079800000000, -0.0043651300000000 ] - [ 0.0027479700000000, 0.0077210700000000, -0.0044491300000000 ] - [ 0.0028400300000000, 0.0077234800000000, -0.0046650900000000 ] - [ -0.0023125000000000, 0.0066782300000000, -0.0057357800000000 ] - [ -0.0030734400000000, 0.0075794800000000, -0.0040793500000000 ] - [ 0.0027736300000000, -0.0077607300000000, -0.0044399600000000 ] - [ 0.0030115600000000, -0.0076770600000000, -0.0046390800000000 ] - [ -0.0015760500000000, -0.0437689400000000, -0.0125238600000000 ] - [ -0.0015810600000000, -0.0438372200000000, -0.0124846300000000 ] - [ 0.0013795800000000, 0.0439061700000000, -0.0125694300000000 ] - [ 0.0007086300000000, 0.0444890800000000, -0.0118185000000000 ] - [ -0.0020449400000000, 0.0433267600000000, -0.0119169000000000 ] - [ -0.0010873800000000, 0.0434789900000000, -0.0127707800000000 ] - [ 0.0014761700000000, -0.0438694200000000, -0.0124767200000000 ] - [ 0.0011892500000000, -0.0436985600000000, -0.0125640200000000 ] - [ -0.0057894500000000, -0.0010311100000000, 0.0103485300000000 ] - [ -0.0057932000000000, -0.0008976600000000, 0.0102985000000000 ] - [ 0.0057052400000000, 0.0014873900000000, 0.0102190000000000 ] - [ 0.0029064000000000, 0.0108707500000000, 0.0160995400000000 ] - [ -0.0054938200000000, 0.0008179000000000, 0.0110278400000000 ] - [ -0.0058295100000000, 0.0010577000000000, 0.0102839200000000 ] - [ 0.0057731200000000, -0.0010252700000000, 0.0103122400000000 ] - [ 0.0057835600000000, -0.0009576700000000, 0.0103207600000000 ] - [ 0.0176551200000000, -0.0058775100000000, 0.0035024300000000 ] - [ 0.0175703400000000, -0.0056849600000000, 0.0033452200000000 ] - [ -0.0177012600000000, 0.0057087800000000, 0.0032625100000000 ] - [ -0.0176018400000000, 0.0059807600000000, 0.0033360100000000 ] - [ 0.0175872700000000, 0.0054834400000000, 0.0032043000000000 ] - [ 0.0176417900000000, 0.0056971800000000, 0.0033765100000000 ] - [ -0.0176529300000000, -0.0057513400000000, 0.0032967900000000 ] - [ -0.0176075200000000, -0.0055947400000000, 0.0033108000000000 ] - [ -0.0079798700000000, 0.0032871800000000, 0.0127353100000000 ] - [ -0.0077893500000000, 0.0035618200000000, 0.0130277900000000 ] - [ 0.0078675300000000, -0.0036005500000000, 0.0130868900000000 ] - [ 0.0078593600000000, -0.0035160000000000, 0.0131874300000000 ] - [ -0.0077264700000000, -0.0037562000000000, 0.0129904000000000 ] - [ -0.0079293700000000, -0.0034783600000000, 0.0130481000000000 ] - [ 0.0076669300000000, 0.0036549300000000, 0.0129133400000000 ] - [ 0.0076956200000000, 0.0038354000000000, 0.0132111100000000 ] - [ 0.0091441500000000, 0.0216412700000000, 0.0181197200000000 ] - [ 0.0091942100000000, 0.0216095700000000, 0.0181342000000000 ] - [ -0.0090661400000000, -0.0216604500000000, 0.0182798900000000 ] - [ -0.0044378800000000, -0.0221234600000000, 0.0191826700000000 ] - [ 0.0090355200000000, -0.0216565800000000, 0.0180384400000000 ] - [ 0.0086933500000000, -0.0218476900000000, 0.0174234900000000 ] - [ -0.0093704800000000, 0.0216138800000000, 0.0182319800000000 ] - [ -0.0090078300000000, 0.0217167400000000, 0.0181876100000000 ] - [ 0.0024672300000000, 0.0007178500000000, -0.0059742000000000 ] - [ 0.0025498700000000, 0.0004237900000000, -0.0057701300000000 ] - [ -0.0023779300000000, -0.0004217500000000, -0.0056393800000000 ] - [ 0.0008691800000000, -0.0002375500000000, -0.0027571800000000 ] - [ 0.0032330700000000, 0.0017039600000000, -0.0040896900000000 ] - [ 0.0026429000000000, -0.0006031900000000, -0.0057002700000000 ] - [ -0.0025293400000000, 0.0005872000000000, -0.0057592500000000 ] - [ -0.0024739100000000, 0.0005355500000000, -0.0056634700000000 ] - [ -0.0026076000000000, -0.0033198900000000, -0.0222965500000000 ] - [ 0.0003302700000000, 0.0035111000000000, -0.0103778600000000 ] - [ -0.0031659000000000, -0.0026687700000000, -0.0000986500000000 ] - [ -0.0034803900000000, -0.0028561100000000, 0.0003824900000000 ] - [ 0.0035172400000000, 0.0028137000000000, 0.0002993400000000 ] - [ 0.0035630600000000, 0.0028759500000000, 0.0003188600000000 ] - [ -0.0035075900000000, 0.0027909700000000, 0.0003251000000000 ] - [ -0.0034979600000000, 0.0027740300000000, 0.0003154500000000 ] - [ 0.0019294100000000, 0.0022921500000000, 0.0001040000000000 ] - [ 0.0019467900000000, 0.0022688100000000, 0.0000856000000000 ] - [ -0.0019470500000000, -0.0021840700000000, 0.0001936700000000 ] - [ -0.0019829300000000, -0.0023368500000000, 0.0002487000000000 ] - [ 0.0022333000000000, -0.0018431200000000, -0.0006557900000000 ] - [ 0.0020660300000000, -0.0022295400000000, 0.0002050500000000 ] - [ -0.0019304600000000, 0.0022649000000000, 0.0002059300000000 ] - [ -0.0019993200000000, 0.0022088100000000, 0.0003570900000000 ] - [ -0.0076314200000000, 0.0048620400000000, -0.0051436200000000 ] - [ -0.0076457100000000, 0.0048974600000000, -0.0051479700000000 ] - [ 0.0076558900000000, -0.0049349500000000, -0.0051206200000000 ] - [ 0.0077882700000000, -0.0048723700000000, -0.0042908200000000 ] - [ -0.0084591500000000, -0.0082434800000000, -0.0042556900000000 ] - [ -0.0080122800000000, -0.0035066800000000, -0.0058291400000000 ] - [ 0.0076514400000000, 0.0049155400000000, -0.0051377500000000 ] - [ 0.0076214600000000, 0.0048567800000000, -0.0051100700000000 ] - [ 0.0022214200000000, 0.0053918900000000, -0.0066734500000000 ] - [ 0.0022351500000000, 0.0053935100000000, -0.0067422900000000 ] - [ -0.0021718600000000, -0.0052640500000000, -0.0066519400000000 ] - [ -0.0020760300000000, -0.0063532700000000, -0.0060827200000000 ] - [ 0.0008188600000000, -0.0054614900000000, -0.0071724300000000 ] - [ 0.0019772100000000, -0.0052195700000000, -0.0067338100000000 ] - [ -0.0021917600000000, 0.0053721300000000, -0.0066783100000000 ] - [ -0.0021795700000000, 0.0053117600000000, -0.0066356100000000 ] - [ -0.0003435100000000, -0.0034392800000000, -0.0101205700000000 ] - [ -0.0003309400000000, -0.0033643300000000, -0.0101779100000000 ] - [ 0.0035175400000000, -0.0027909100000000, 0.0002613900000000 ] - [ 0.0035429600000000, -0.0038515900000000, 0.0002096200000000 ] - [ -0.0002886300000000, 0.0033956500000000, -0.0100446400000000 ] - [ -0.0002949300000000, 0.0033464700000000, -0.0100444600000000 ] - [ 0.0003813300000000, -0.0033639900000000, -0.0101154200000000 ] - [ 0.0003043500000000, -0.0034384000000000, -0.0102371500000000 ] - [ -0.0039868100000000, 0.0058417500000000, 0.0060293600000000 ] - [ -0.0038967500000000, 0.0057742000000000, 0.0060277300000000 ] - [ 0.0043241000000000, -0.0063917900000000, 0.0057780300000000 ] - [ 0.0037676500000000, -0.0062526600000000, 0.0055496600000000 ] - [ -0.0040215300000000, -0.0057978800000000, 0.0060660500000000 ] - [ -0.0040273000000000, -0.0057269400000000, 0.0060735100000000 ] - [ 0.0039923200000000, 0.0058176000000000, 0.0059497000000000 ] - [ 0.0050705000000000, 0.0055856000000000, 0.0055429400000000 ] - [ 0.0066361500000000, -0.0023180500000000, -0.0135341500000000 ] - [ 0.0064707500000000, -0.0023547900000000, -0.0134859000000000 ] - [ -0.0065915900000000, 0.0023651000000000, -0.0134446800000000 ] - [ -0.0063753700000000, 0.0018692700000000, -0.0130889900000000 ] - [ 0.0071015800000000, 0.0020125600000000, -0.0130724200000000 ] - [ 0.0066950400000000, 0.0024119700000000, -0.0134751600000000 ] - [ -0.0065438300000000, -0.0023502100000000, -0.0134910200000000 ] - [ -0.0072630400000000, -0.0024441100000000, -0.0133860900000000 ] - [ -0.0085788900000000, 0.0170606200000000, 0.0067522300000000 ] - [ -0.0086343800000000, 0.0170459300000000, 0.0068267000000000 ] - [ 0.0085059500000000, -0.0170885000000000, 0.0068976100000000 ] - [ 0.0074708900000000, -0.0168698600000000, 0.0075850100000000 ] - [ -0.0085866900000000, -0.0160549000000000, 0.0073562400000000 ] - [ -0.0085547800000000, -0.0171999300000000, 0.0067084000000000 ] - [ 0.0086425000000000, 0.0170837700000000, 0.0068314200000000 ] - [ 0.0086950500000000, 0.0170427000000000, 0.0068689500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0026122500000000, -0.0075681300000000, -0.0045038400000000 ] - [ -0.0028231800000000, -0.0077760900000000, -0.0044327400000000 ] - [ 0.0028221400000000, 0.0077645600000000, -0.0043485900000000 ] - [ 0.0027314700000000, 0.0077593400000000, -0.0041312100000000 ] - [ -0.0033329300000000, 0.0088575700000000, -0.0031170000000000 ] - [ -0.0025006200000000, 0.0079029400000000, -0.0047173700000000 ] - [ 0.0027960000000000, -0.0077228800000000, -0.0043575300000000 ] - [ 0.0025575600000000, -0.0078075000000000, -0.0041568100000000 ] - [ -0.0014246500000000, -0.0439212800000000, -0.0124260600000000 ] - [ -0.0014160500000000, -0.0438527200000000, -0.0124639600000000 ] - [ 0.0016185200000000, 0.0437878200000000, -0.0123792700000000 ] - [ 0.0023489700000000, 0.0432306600000000, -0.0131785900000000 ] - [ -0.0009545900000000, 0.0443585700000000, -0.0130390900000000 ] - [ -0.0019091100000000, 0.0442119700000000, -0.0121791200000000 ] - [ 0.0015221600000000, -0.0438206100000000, -0.0124714300000000 ] - [ 0.0018053700000000, -0.0439901400000000, -0.0123854400000000 ] - [ -0.0057621300000000, -0.0009331200000000, 0.0102870100000000 ] - [ -0.0057562100000000, -0.0010653900000000, 0.0103367400000000 ] - [ 0.0058462000000000, 0.0004751400000000, 0.0104152100000000 ] - [ 0.0085845600000000, -0.0085558400000000, 0.0047014600000000 ] - [ -0.0060558200000000, 0.0011445100000000, 0.0095947400000000 ] - [ -0.0057209600000000, 0.0009085800000000, 0.0103517200000000 ] - [ 0.0057759200000000, -0.0009386600000000, 0.0103228900000000 ] - [ 0.0057637500000000, -0.0010055600000000, 0.0103152000000000 ] - [ 0.0175995300000000, -0.0055222100000000, 0.0031546200000000 ] - [ 0.0176891300000000, -0.0057142900000000, 0.0033094200000000 ] - [ -0.0175583700000000, 0.0056924200000000, 0.0033910400000000 ] - [ -0.0176406300000000, 0.0054268700000000, 0.0033388100000000 ] - [ 0.0176745300000000, 0.0059135500000000, 0.0034503200000000 ] - [ 0.0176197500000000, 0.0057045700000000, 0.0032757000000000 ] - [ -0.0176061600000000, -0.0056493800000000, 0.0033569200000000 ] - [ -0.0176515000000000, -0.0058055300000000, 0.0033437200000000 ] - [ -0.0076980800000000, 0.0038378500000000, 0.0134061100000000 ] - [ -0.0078847400000000, 0.0035720500000000, 0.0131215200000000 ] - [ 0.0078069500000000, -0.0035329100000000, 0.0130635900000000 ] - [ 0.0078093500000000, -0.0036175600000000, 0.0129656800000000 ] - [ -0.0079529500000000, -0.0033783300000000, 0.0131609700000000 ] - [ -0.0077438900000000, -0.0036561600000000, 0.0131027100000000 ] - [ 0.0080098800000000, 0.0034757800000000, 0.0132402600000000 ] - [ 0.0079830300000000, 0.0032988400000000, 0.0129337100000000 ] - [ 0.0090819800000000, 0.0216688600000000, 0.0181711700000000 ] - [ 0.0090325100000000, 0.0217010300000000, 0.0181563500000000 ] - [ -0.0091593200000000, -0.0216491800000000, 0.0180113300000000 ] - [ -0.0139573500000000, -0.0211958200000000, 0.0170821900000000 ] - [ 0.0091913500000000, -0.0216511600000000, 0.0182503900000000 ] - [ 0.0095412000000000, -0.0214547200000000, 0.0188771700000000 ] - [ -0.0088544100000000, 0.0216959200000000, 0.0180581500000000 ] - [ -0.0092199500000000, 0.0215928900000000, 0.0181032000000000 ] - [ 0.0025776100000000, 0.0003359200000000, -0.0055892400000000 ] - [ 0.0024969400000000, 0.0006336900000000, -0.0057976900000000 ] - [ -0.0026684400000000, -0.0006237500000000, -0.0059256200000000 ] - [ -0.0059277400000000, -0.0007867500000000, -0.0087949200000000 ] - [ 0.0017835800000000, -0.0027320800000000, -0.0074662600000000 ] - [ 0.0024011300000000, -0.0004431200000000, -0.0058652300000000 ] - [ -0.0025161900000000, 0.0004669400000000, -0.0058012500000000 ] - [ -0.0025726100000000, 0.0005200500000000, -0.0059032200000000 ] - [ 0.0034831800000000, 0.0097235800000000, 0.0019974900000000 ] - [ 0.0003042400000000, 0.0033215600000000, -0.0099666500000000 ] - [ -0.0038491100000000, -0.0029353700000000, 0.0007261100000000 ] - [ -0.0035337900000000, -0.0027478500000000, 0.0002455600000000 ] - [ 0.0034983300000000, 0.0027891400000000, 0.0003278200000000 ] - [ 0.0034537900000000, 0.0027278300000000, 0.0003082200000000 ] - [ -0.0035065700000000, 0.0028109100000000, 0.0003015200000000 ] - [ -0.0035143700000000, 0.0028277900000000, 0.0003104200000000 ] - [ 0.0020037600000000, 0.0022681700000000, 0.0002207200000000 ] - [ 0.0019869500000000, 0.0022907900000000, 0.0002395000000000 ] - [ -0.0019853600000000, -0.0023746000000000, 0.0001332600000000 ] - [ -0.0019499300000000, -0.0022234300000000, 0.0000768300000000 ] - [ 0.0016950500000000, -0.0027224400000000, 0.0009744000000000 ] - [ 0.0018685400000000, -0.0023293900000000, 0.0001198200000000 ] - [ -0.0020025700000000, 0.0022962300000000, 0.0001194300000000 ] - [ -0.0019361500000000, 0.0023538700000000, -0.0000335100000000 ] - [ -0.0076729800000000, 0.0049341300000000, -0.0051430100000000 ] - [ -0.0076599600000000, 0.0048978500000000, -0.0051386000000000 ] - [ 0.0076507700000000, -0.0048609900000000, -0.0051637000000000 ] - [ 0.0075166200000000, -0.0049200200000000, -0.0060063300000000 ] - [ -0.0068494900000000, -0.0015915700000000, -0.0060320100000000 ] - [ -0.0072944700000000, -0.0062855600000000, -0.0044564900000000 ] - [ 0.0076553700000000, 0.0048796800000000, -0.0051482600000000 ] - [ 0.0076859100000000, 0.0049391600000000, -0.0051756200000000 ] - [ 0.0021468700000000, 0.0053350700000000, -0.0066960800000000 ] - [ 0.0021336200000000, 0.0053333700000000, -0.0066270600000000 ] - [ -0.0021950300000000, -0.0054665800000000, -0.0067162300000000 ] - [ -0.0022956100000000, -0.0043689300000000, -0.0072919800000000 ] - [ 0.0035208700000000, -0.0052658200000000, -0.0061986000000000 ] - [ 0.0023908300000000, -0.0055099300000000, -0.0066355000000000 ] - [ -0.0021762800000000, 0.0053557800000000, -0.0066910900000000 ] - [ -0.0021875600000000, 0.0054147100000000, -0.0067342300000000 ] - [ -0.0002896400000000, -0.0033972800000000, -0.0102236600000000 ] - [ -0.0003015100000000, -0.0034709200000000, -0.0101663000000000 ] - [ 0.0034969400000000, -0.0028138500000000, 0.0003646900000000 ] - [ 0.0034656300000000, -0.0017210300000000, 0.0004042000000000 ] - [ -0.0003455600000000, 0.0034397300000000, -0.0103015000000000 ] - [ -0.0003376100000000, 0.0034884700000000, -0.0103014400000000 ] - [ 0.0002537000000000, -0.0034700800000000, -0.0102275400000000 ] - [ 0.0003303900000000, -0.0033964300000000, -0.0101061800000000 ] - [ -0.0040382700000000, 0.0058001000000000, 0.0058897400000000 ] - [ -0.0041304200000000, 0.0058680800000000, 0.0058918400000000 ] - [ 0.0037031100000000, -0.0052499000000000, 0.0061472700000000 ] - [ 0.0042578800000000, -0.0053879800000000, 0.0063736500000000 ] - [ -0.0040048400000000, -0.0058417900000000, 0.0058568800000000 ] - [ -0.0039990100000000, -0.0059141000000000, 0.0058467200000000 ] - [ 0.0040331500000000, 0.0058246300000000, 0.0059703400000000 ] - [ 0.0029609300000000, 0.0060556700000000, 0.0063756800000000 ] - [ 0.0065539500000000, -0.0023473600000000, -0.0133830900000000 ] - [ 0.0067192700000000, -0.0023111400000000, -0.0134311500000000 ] - [ -0.0065973600000000, 0.0023009600000000, -0.0134724800000000 ] - [ -0.0068162200000000, 0.0027887300000000, -0.0138255500000000 ] - [ 0.0060876500000000, 0.0026548800000000, -0.0138421500000000 ] - [ 0.0064951000000000, 0.0022531600000000, -0.0134409600000000 ] - [ -0.0066443200000000, -0.0023160400000000, -0.0134261700000000 ] - [ -0.0059165800000000, -0.0022216100000000, -0.0135321800000000 ] - [ -0.0086253400000000, 0.0170632100000000, 0.0068697900000000 ] - [ -0.0085710000000000, 0.0170772300000000, 0.0067952300000000 ] - [ 0.0086985000000000, -0.0170350000000000, 0.0067238500000000 ] - [ 0.0097329900000000, -0.0172457100000000, 0.0060367900000000 ] - [ -0.0085694100000000, -0.0181317800000000, 0.0062141600000000 ] - [ -0.0086501200000000, -0.0169256300000000, 0.0069142400000000 ] - [ 0.0085621800000000, 0.0170380700000000, 0.0067895000000000 ] - [ 0.0085101500000000, 0.0170795500000000, 0.0067510800000000 ]- atom: 59 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030523600000000, -0.0077927500000000, -0.0044623200000000 ] - [ -0.0028297800000000, -0.0077751500000000, -0.0044209400000000 ] - [ 0.0028018700000000, 0.0076637000000000, -0.0043975500000000 ] - [ 0.0029742600000000, 0.0069272600000000, -0.0051870200000000 ] - [ -0.0026091400000000, 0.0073887000000000, -0.0053782300000000 ] - [ -0.0027098600000000, 0.0077902600000000, -0.0043999200000000 ] - [ 0.0026846200000000, -0.0077130400000000, -0.0044191300000000 ] - [ 0.0025731100000000, -0.0077769900000000, -0.0043738800000000 ] - [ -0.0018044200000000, -0.0437728900000000, -0.0124834600000000 ] - [ -0.0015400500000000, -0.0438579700000000, -0.0124696800000000 ] - [ 0.0015418100000000, 0.0438129300000000, -0.0125020700000000 ] - [ 0.0015064900000000, 0.0437350400000000, -0.0126204400000000 ] - [ 0.0284313600000000, 0.0691810700000000, -0.0065252800000000 ] - [ -0.0014386900000000, 0.0438884500000000, -0.0124830600000000 ] - [ 0.0014361300000000, -0.0438803200000000, -0.0124639000000000 ] - [ 0.0014809400000000, -0.0438197000000000, -0.0124765600000000 ] - [ -0.0059953200000000, -0.0009660000000000, 0.0103505200000000 ] - [ -0.0058525200000000, -0.0009864200000000, 0.0103392500000000 ] - [ 0.0060217400000000, 0.0009714500000000, 0.0104980800000000 ] - [ 0.0059622500000000, 0.0013522700000000, 0.0103059100000000 ] - [ -0.0058956100000000, 0.0008814800000000, 0.0100006500000000 ] - [ -0.0056768900000000, 0.0010003100000000, 0.0103194200000000 ] - [ 0.0056220200000000, -0.0009875700000000, 0.0102758400000000 ] - [ 0.0055990800000000, -0.0009610800000000, 0.0102125100000000 ] - [ 0.0175042800000000, -0.0057228800000000, 0.0033041600000000 ] - [ 0.0176029200000000, -0.0056845700000000, 0.0033124400000000 ] - [ -0.0175682000000000, 0.0057664800000000, 0.0033998800000000 ] - [ 0.0138051500000000, 0.0276749400000000, 0.0187900400000000 ] - [ 0.0176863900000000, 0.0055990000000000, 0.0031859700000000 ] - [ 0.0176709000000000, 0.0057104900000000, 0.0033039200000000 ] - [ -0.0177527200000000, -0.0057007700000000, 0.0033265800000000 ] - [ -0.0176742100000000, -0.0055702600000000, 0.0033306600000000 ] - [ -0.0076581800000000, 0.0036372800000000, 0.0133956400000000 ] - [ -0.0078210100000000, 0.0035389300000000, 0.0130806500000000 ] - [ 0.0075171600000000, -0.0038918700000000, 0.0129396900000000 ] - [ 0.0080950500000000, -0.0036827800000000, 0.0131170700000000 ] - [ -0.0080492700000000, -0.0036054000000000, 0.0129542800000000 ] - [ -0.0078985100000000, -0.0035829000000000, 0.0130549900000000 ] - [ 0.0078302500000000, 0.0037504800000000, 0.0132182700000000 ] - [ 0.0077439700000000, 0.0034271500000000, 0.0132184000000000 ] - [ 0.0083983900000000, 0.0219894000000000, 0.0182164500000000 ] - [ 0.0090732700000000, 0.0216252400000000, 0.0181801400000000 ] - [ -0.0090713100000000, -0.0216551900000000, 0.0181390900000000 ] - [ -0.0089616700000000, -0.0215832000000000, 0.0184273200000000 ] - [ 0.0094598400000000, -0.0228290800000000, 0.0193426100000000 ] - [ 0.0091995300000000, -0.0224075000000000, 0.0182722700000000 ] - [ -0.0092091500000000, 0.0216510900000000, 0.0181111500000000 ] - [ -0.0091788300000000, 0.0216191300000000, 0.0181799500000000 ] - [ 0.0028614100000000, 0.0005035400000000, -0.0057271500000000 ] - [ 0.0025978300000000, 0.0005484300000000, -0.0057880500000000 ] - [ -0.0027989500000000, -0.0014466700000000, -0.0067564000000000 ] - [ -0.0022368600000000, 0.0026401000000000, -0.0080102700000000 ] - [ 0.0020232200000000, -0.0007069900000000, -0.0056904500000000 ] - [ 0.0024414300000000, -0.0005166600000000, -0.0057525800000000 ] - [ -0.0022370600000000, 0.0005808400000000, -0.0058571200000000 ] - [ -0.0023813800000000, 0.0002272200000000, -0.0054879900000000 ] - [ 0.0000294700000000, 0.0034035100000000, -0.0098331500000000 ] - [ 0.0002741200000000, 0.0034175800000000, -0.0101449900000000 ] - [ -0.0831074900000000, -0.0432953700000000, -0.0163277500000000 ] - [ -0.0035962100000000, -0.0027199100000000, 0.0002665700000000 ] - [ 0.0035455700000000, 0.0028104100000000, 0.0003142300000000 ] - [ 0.0035381800000000, 0.0028171000000000, 0.0003056400000000 ] - [ -0.0033330300000000, 0.0027648600000000, 0.0003422700000000 ] - [ -0.0034679800000000, 0.0027891200000000, 0.0003229600000000 ] - [ 0.0021064600000000, 0.0023131200000000, 0.0004126600000000 ] - [ 0.0019513100000000, 0.0022330100000000, 0.0002193200000000 ] - [ -0.0017812300000000, -0.0020429000000000, -0.0000727800000000 ] - [ -0.0019526000000000, -0.0023096500000000, 0.0001619500000000 ] - [ 0.0020953600000000, -0.0021787900000000, 0.0001158500000000 ] - [ 0.0019805600000000, -0.0023307000000000, 0.0001049300000000 ] - [ -0.0019528300000000, 0.0022829700000000, 0.0001708300000000 ] - [ -0.0012581900000000, 0.0021091700000000, 0.0004422900000000 ] - [ -0.0074936300000000, 0.0048963900000000, -0.0052014700000000 ] - [ -0.0075997400000000, 0.0049084800000000, -0.0051505300000000 ] - [ 0.0075524300000000, -0.0048818500000000, -0.0051401000000000 ] - [ 0.0071298800000000, -0.0045671600000000, -0.0045719000000000 ] - [ -0.0091859400000000, -0.0033465900000000, -0.0030777800000000 ] - [ -0.0077140200000000, -0.0049819200000000, -0.0050821900000000 ] - [ 0.0077375000000000, 0.0049093200000000, -0.0051521000000000 ] - [ 0.0077539800000000, 0.0048997200000000, -0.0051443000000000 ] - [ 0.0023111900000000, 0.0052301100000000, -0.0067849500000000 ] - [ 0.0022500000000000, 0.0054040300000000, -0.0067144500000000 ] - [ -0.0021869200000000, -0.0053758700000000, -0.0063921300000000 ] - [ -0.0021833300000000, -0.0053849700000000, -0.0066655000000000 ] - [ 0.0054901300000000, -0.0075256400000000, -0.0018976100000000 ] - [ 0.0021588300000000, -0.0053265300000000, -0.0066638600000000 ] - [ -0.0021790700000000, 0.0053761500000000, -0.0066839100000000 ] - [ -0.0020888300000000, 0.0052836000000000, -0.0068260200000000 ] - [ -0.0002590200000000, -0.0034494900000000, -0.0101813000000000 ] - [ -0.0000352000000000, -0.0033516400000000, -0.0102250600000000 ] - [ 0.0034335300000000, -0.0027924100000000, 0.0003013800000000 ] - [ 0.0034333700000000, -0.0027822100000000, 0.0003704000000000 ] - [ -0.0009335000000000, 0.0037939000000000, -0.0102097600000000 ] - [ -0.0004450500000000, 0.0033225300000000, -0.0101824700000000 ] - [ 0.0004334800000000, -0.0033598100000000, -0.0101716400000000 ] - [ 0.0003729600000000, -0.0034154200000000, -0.0101621600000000 ] - [ -0.0039045600000000, 0.0058135000000000, 0.0060471600000000 ] - [ -0.0039707800000000, 0.0058553900000000, 0.0059718300000000 ] - [ 0.0040256000000000, -0.0058788400000000, 0.0059230400000000 ] - [ 0.0040319400000000, -0.0057705900000000, 0.0059520800000000 ] - [ 0.0084688700000000, -0.0099460300000000, -0.0021235800000000 ] - [ -0.0040097800000000, -0.0057823100000000, 0.0059664500000000 ] - [ 0.0040297400000000, 0.0058673800000000, 0.0060279600000000 ] - [ 0.0040550500000000, 0.0057834100000000, 0.0060199200000000 ] - [ 0.0074844600000000, -0.0023362800000000, -0.0132504000000000 ] - [ 0.0065991900000000, -0.0023455400000000, -0.0134424800000000 ] - [ -0.0065744700000000, 0.0023750400000000, -0.0134807700000000 ] - [ -0.0066053800000000, 0.0022984500000000, -0.0134820400000000 ] - [ 0.0097044300000000, 0.0010083000000000, -0.0155756200000000 ] - [ 0.0066424900000000, 0.0024123900000000, -0.0135195900000000 ] - [ -0.0065813800000000, -0.0023445700000000, -0.0134395900000000 ] - [ -0.0065414900000000, -0.0023015000000000, -0.0134641800000000 ] - [ -0.0084865200000000, 0.0170614100000000, 0.0068344300000000 ] - [ -0.0085881600000000, 0.0170537100000000, 0.0068262400000000 ] - [ 0.0084444000000000, -0.0165063300000000, 0.0067440200000000 ] - [ 0.0086490500000000, -0.0180088300000000, 0.0071440800000000 ] - [ -0.0086602700000000, -0.0171452500000000, 0.0067423400000000 ] - [ -0.0086255500000000, -0.0170410000000000, 0.0068131000000000 ] - [ 0.0086654300000000, 0.0170380800000000, 0.0068115500000000 ] - [ 0.0086784800000000, 0.0170877000000000, 0.0067922800000000 ]- atom: 59 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025142200000000, -0.0076911200000000, -0.0043352900000000 ] - [ -0.0027400000000000, -0.0077101300000000, -0.0043768700000000 ] - [ 0.0027661700000000, 0.0078168800000000, -0.0043974800000000 ] - [ 0.0026016400000000, 0.0085606900000000, -0.0036121800000000 ] - [ -0.0029651400000000, 0.0080854300000000, -0.0034312900000000 ] - [ -0.0028603800000000, 0.0076922400000000, -0.0043972600000000 ] - [ 0.0028836600000000, -0.0077705300000000, -0.0043785900000000 ] - [ 0.0030079300000000, -0.0077037700000000, -0.0044197700000000 ] - [ -0.0012027500000000, -0.0439169800000000, -0.0124653600000000 ] - [ -0.0014577800000000, -0.0438308800000000, -0.0124786900000000 ] - [ 0.0014558900000000, 0.0438732700000000, -0.0124458400000000 ] - [ 0.0014911200000000, 0.0439533300000000, -0.0123263400000000 ] - [ -0.0324399300000000, 0.0174337600000000, -0.0186960700000000 ] - [ -0.0015602700000000, 0.0438000900000000, -0.0124656900000000 ] - [ 0.0015620300000000, -0.0438089100000000, -0.0124835800000000 ] - [ 0.0015190600000000, -0.0438694300000000, -0.0124721500000000 ] - [ -0.0055519500000000, -0.0009993000000000, 0.0102836200000000 ] - [ -0.0056948000000000, -0.0009771000000000, 0.0102943900000000 ] - [ 0.0055281600000000, 0.0009914500000000, 0.0101373800000000 ] - [ 0.0055629200000000, 0.0006046000000000, 0.0103233600000000 ] - [ -0.0056584800000000, 0.0010833900000000, 0.0106299100000000 ] - [ -0.0058731800000000, 0.0009633100000000, 0.0103155800000000 ] - [ 0.0059254600000000, -0.0009765500000000, 0.0103585900000000 ] - [ 0.0059483400000000, -0.0010054700000000, 0.0104233200000000 ] - [ 0.0177550000000000, -0.0056770200000000, 0.0033517200000000 ] - [ 0.0176553800000000, -0.0057133800000000, 0.0033437100000000 ] - [ -0.0176917600000000, 0.0056330300000000, 0.0032542700000000 ] - [ -0.0480111400000000, -0.0153352800000000, -0.0115442800000000 ] - [ 0.0175706200000000, 0.0057996400000000, 0.0034702800000000 ] - [ 0.0175875600000000, 0.0056873700000000, 0.0033507400000000 ] - [ -0.0175088300000000, -0.0056997500000000, 0.0033317200000000 ] - [ -0.0175846000000000, -0.0058312800000000, 0.0033235200000000 ] - [ -0.0080228900000000, 0.0034945400000000, 0.0127546400000000 ] - [ -0.0078551200000000, 0.0035933400000000, 0.0130696600000000 ] - [ 0.0081561700000000, -0.0032461100000000, 0.0132100300000000 ] - [ 0.0075704000000000, -0.0034464700000000, 0.0130289700000000 ] - [ -0.0076253400000000, -0.0035286300000000, 0.0131954100000000 ] - [ -0.0077763900000000, -0.0035513200000000, 0.0130953700000000 ] - [ 0.0078443500000000, 0.0033849500000000, 0.0129327400000000 ] - [ 0.0079332100000000, 0.0037123800000000, 0.0129224600000000 ] - [ 0.0098364700000000, 0.0213128400000000, 0.0180736900000000 ] - [ 0.0091529800000000, 0.0216837100000000, 0.0181113500000000 ] - [ -0.0091562700000000, -0.0216540500000000, 0.0181529400000000 ] - [ -0.0092646100000000, -0.0217268200000000, 0.0178569700000000 ] - [ 0.0087635700000000, -0.0205177700000000, 0.0169652300000000 ] - [ 0.0090231800000000, -0.0208869100000000, 0.0180187800000000 ] - [ -0.0090170100000000, 0.0216559400000000, 0.0181828500000000 ] - [ -0.0090477900000000, 0.0216894400000000, 0.0181117000000000 ] - [ 0.0021769600000000, 0.0005516300000000, -0.0058387100000000 ] - [ 0.0024422200000000, 0.0005050200000000, -0.0057781200000000 ] - [ -0.0022524800000000, 0.0003910300000000, -0.0048087300000000 ] - [ -0.0027830000000000, -0.0036985700000000, -0.0035096000000000 ] - [ 0.0030209400000000, -0.0003419900000000, -0.0058782200000000 ] - [ 0.0026021300000000, -0.0005296400000000, -0.0058137000000000 ] - [ -0.0028070000000000, 0.0004718400000000, -0.0057059100000000 ] - [ -0.0026642000000000, 0.0008298300000000, -0.0060784100000000 ] - [ 0.0006053100000000, 0.0034310700000000, -0.0105164800000000 ] - [ 0.0003599200000000, 0.0034142800000000, -0.0101996500000000 ] - [ 0.0766714400000000, 0.0376780500000000, 0.0164718500000000 ] - [ -0.0034169000000000, -0.0028848300000000, 0.0003615600000000 ] - [ 0.0034682500000000, 0.0027915900000000, 0.0003130700000000 ] - [ 0.0034751000000000, 0.0027845300000000, 0.0003215800000000 ] - [ -0.0036807000000000, 0.0028358300000000, 0.0002852000000000 ] - [ -0.0035470500000000, 0.0028127300000000, 0.0003046700000000 ] - [ 0.0018278100000000, 0.0022479400000000, -0.0000858200000000 ] - [ 0.0019811700000000, 0.0023261700000000, 0.0001053700000000 ] - [ -0.0021544900000000, -0.0025195900000000, 0.0003971600000000 ] - [ -0.0019821400000000, -0.0022494100000000, 0.0001618900000000 ] - [ 0.0018415600000000, -0.0023764700000000, 0.0002054800000000 ] - [ 0.0019524800000000, -0.0022292500000000, 0.0002191900000000 ] - [ -0.0019817100000000, 0.0022769900000000, 0.0001540600000000 ] - [ -0.0026946700000000, 0.0024593900000000, -0.0001328900000000 ] - [ -0.0078137300000000, 0.0048993900000000, -0.0050858000000000 ] - [ -0.0077072100000000, 0.0048862100000000, -0.0051352300000000 ] - [ 0.0077548800000000, -0.0049139800000000, -0.0051435400000000 ] - [ 0.0081821700000000, -0.0052284600000000, -0.0057187200000000 ] - [ -0.0061150400000000, -0.0064140900000000, -0.0071513500000000 ] - [ -0.0075930800000000, -0.0048138700000000, -0.0052034000000000 ] - [ 0.0075688900000000, 0.0048862300000000, -0.0051335100000000 ] - [ 0.0075496100000000, 0.0048947900000000, -0.0051421500000000 ] - [ 0.0020569600000000, 0.0054966400000000, -0.0065857500000000 ] - [ 0.0021172600000000, 0.0053215800000000, -0.0066546600000000 ] - [ -0.0021812300000000, -0.0053540700000000, -0.0069734000000000 ] - [ -0.0021845200000000, -0.0053463300000000, -0.0067063700000000 ] - [ -0.0012417600000000, -0.0031670700000000, -0.0116337500000000 ] - [ 0.0022099400000000, -0.0054039700000000, -0.0067038500000000 ] - [ -0.0021898200000000, 0.0053509700000000, -0.0066855800000000 ] - [ -0.0022792800000000, 0.0054442700000000, -0.0065418900000000 ] - [ -0.0003752300000000, -0.0033882800000000, -0.0101626300000000 ] - [ -0.0006023300000000, -0.0034844800000000, -0.0101161400000000 ] - [ 0.0035808300000000, -0.0028110700000000, 0.0003255600000000 ] - [ 0.0035806600000000, -0.0028213100000000, 0.0002566900000000 ] - [ 0.0002961500000000, 0.0030383500000000, -0.0101329800000000 ] - [ -0.0001885400000000, 0.0035136900000000, -0.0101621400000000 ] - [ 0.0002002500000000, -0.0034750300000000, -0.0101713700000000 ] - [ 0.0002577100000000, -0.0034196800000000, -0.0101797300000000 ] - [ -0.0041221700000000, 0.0058301600000000, 0.0058751100000000 ] - [ -0.0040570600000000, 0.0057847200000000, 0.0059486900000000 ] - [ 0.0039999900000000, -0.0057644500000000, 0.0059975200000000 ] - [ 0.0039938000000000, -0.0058721500000000, 0.0059670900000000 ] - [ -0.0170832300000000, -0.0015563600000000, 0.0143841200000000 ] - [ -0.0040175400000000, -0.0058594100000000, 0.0059548100000000 ] - [ 0.0039961700000000, 0.0057747600000000, 0.0058930900000000 ] - [ 0.0039698700000000, 0.0058596000000000, 0.0059009100000000 ] - [ 0.0056996900000000, -0.0023420900000000, -0.0136716600000000 ] - [ 0.0065901300000000, -0.0023217900000000, -0.0134744100000000 ] - [ -0.0066146500000000, 0.0022900800000000, -0.0134364000000000 ] - [ -0.0065854700000000, 0.0023667000000000, -0.0134314200000000 ] - [ 0.0036726900000000, 0.0036182800000000, -0.0114034900000000 ] - [ 0.0065456200000000, 0.0022522800000000, -0.0133965500000000 ] - [ -0.0066074400000000, -0.0023227600000000, -0.0134771200000000 ] - [ -0.0066473200000000, -0.0023663500000000, -0.0134538000000000 ] - [ -0.0087202000000000, 0.0170607100000000, 0.0067878300000000 ] - [ -0.0086176300000000, 0.0170689200000000, 0.0067958300000000 ] - [ 0.0087577400000000, -0.0176161000000000, 0.0068776700000000 ] - [ 0.0085389000000000, -0.0160390100000000, 0.0064732400000000 ] - [ -0.0085439100000000, -0.0169787600000000, 0.0068783500000000 ] - [ -0.0085770600000000, -0.0170827200000000, 0.0068083600000000 ] - [ 0.0085388800000000, 0.0170825800000000, 0.0068102300000000 ] - [ 0.0085250500000000, 0.0170338900000000, 0.0068306800000000 ]- atom: 59 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0030937700000000, -0.0075458200000000, -0.0045624600000000 ] - [ -0.0027559700000000, -0.0077697500000000, -0.0044044100000000 ] - [ 0.0026243900000000, 0.0076860600000000, -0.0045472300000000 ] - [ 0.0019631100000000, 0.0081965100000000, -0.0038064100000000 ] - [ -0.0034718200000000, 0.0078169200000000, -0.0040538800000000 ] - [ -0.0028695400000000, 0.0075630300000000, -0.0044285700000000 ] - [ 0.0028347700000000, -0.0077674400000000, -0.0043999400000000 ] - [ 0.0023239700000000, -0.0078881400000000, -0.0045821500000000 ] - [ -0.0016308500000000, -0.0436560000000000, -0.0123935600000000 ] - [ -0.0015171800000000, -0.0439336600000000, -0.0124754900000000 ] - [ 0.0014921200000000, 0.0438095600000000, -0.0123885700000000 ] - [ 0.0014099200000000, 0.0438532100000000, -0.0124459800000000 ] - [ 0.0208029600000000, 0.0629364000000000, -0.0082674500000000 ] - [ -0.0014579300000000, 0.0436297000000000, -0.0124922100000000 ] - [ 0.0014311900000000, -0.0438932100000000, -0.0124794100000000 ] - [ 0.0015048500000000, -0.0438040100000000, -0.0124245200000000 ] - [ -0.0058472100000000, -0.0009526000000000, 0.0103457500000000 ] - [ -0.0058073500000000, -0.0011114800000000, 0.0103004700000000 ] - [ 0.0056033600000000, 0.0012761400000000, 0.0102888700000000 ] - [ 0.0056597600000000, 0.0013420800000000, 0.0096046300000000 ] - [ -0.0063332400000000, 0.0006167900000000, 0.0097398800000000 ] - [ -0.0058140200000000, 0.0008703600000000, 0.0103440600000000 ] - [ 0.0057305700000000, -0.0010252700000000, 0.0102927900000000 ] - [ 0.0057670600000000, -0.0009247800000000, 0.0102905000000000 ] - [ 0.0175741900000000, -0.0055932400000000, 0.0033330700000000 ] - [ 0.0176391200000000, -0.0058083800000000, 0.0032805900000000 ] - [ -0.0176610000000000, 0.0052849800000000, 0.0032163600000000 ] - [ 0.0021452900000000, 0.0197528000000000, 0.0087942800000000 ] - [ 0.0173177700000000, 0.0057275700000000, 0.0028940400000000 ] - [ 0.0176613800000000, 0.0055064800000000, 0.0033483700000000 ] - [ -0.0180908400000000, -0.0060151300000000, 0.0034870600000000 ] - [ -0.0175973700000000, -0.0056980000000000, 0.0033442700000000 ] - [ -0.0079542600000000, 0.0037336500000000, 0.0130578800000000 ] - [ -0.0078169400000000, 0.0034532900000000, 0.0130832200000000 ] - [ 0.0077764400000000, -0.0037867500000000, 0.0131116300000000 ] - [ 0.0076081500000000, -0.0031214400000000, 0.0129939100000000 ] - [ -0.0079867100000000, -0.0034510300000000, 0.0129454500000000 ] - [ -0.0078633300000000, -0.0036288500000000, 0.0130509800000000 ] - [ 0.0079016600000000, 0.0034323100000000, 0.0128278900000000 ] - [ 0.0074926700000000, 0.0036421800000000, 0.0130983900000000 ] - [ 0.0089871700000000, 0.0217734700000000, 0.0180597800000000 ] - [ 0.0091150100000000, 0.0214949500000000, 0.0181774100000000 ] - [ -0.0091144200000000, -0.0218223200000000, 0.0181309500000000 ] - [ -0.0091345400000000, -0.0212157700000000, 0.0181587200000000 ] - [ 0.0076439000000000, -0.0215846000000000, 0.0173490400000000 ] - [ 0.0090571500000000, -0.0213201100000000, 0.0180742100000000 ] - [ -0.0092037500000000, 0.0217596500000000, 0.0180324400000000 ] - [ -0.0091673900000000, 0.0215861400000000, 0.0181692100000000 ] - [ 0.0026392000000000, 0.0005724000000000, -0.0057663700000000 ] - [ 0.0025255100000000, 0.0006247400000000, -0.0057613200000000 ] - [ -0.0023393800000000, 0.0007366800000000, -0.0045431900000000 ] - [ 0.0008518100000000, 0.0022622500000000, -0.0050774100000000 ] - [ 0.0029023200000000, -0.0010914100000000, -0.0059161100000000 ] - [ 0.0025327800000000, -0.0002987700000000, -0.0058080400000000 ] - [ -0.0024531800000000, 0.0007670400000000, -0.0057125400000000 ] - [ -0.0026401400000000, 0.0004314000000000, -0.0056388600000000 ] - [ 0.0003275300000000, 0.0028568600000000, -0.0100443700000000 ] - [ 0.0003195200000000, 0.0035308500000000, -0.0102260200000000 ] - [ -0.0438858700000000, -0.0431309200000000, -0.0177321700000000 ] - [ -0.0034249500000000, -0.0028089500000000, 0.0003661800000000 ] - [ 0.0035170600000000, 0.0028327400000000, 0.0003116300000000 ] - [ 0.0035235200000000, 0.0027768200000000, 0.0003137500000000 ] - [ -0.0034710700000000, 0.0026503400000000, 0.0003493700000000 ] - [ -0.0034958000000000, 0.0028588400000000, 0.0003005500000000 ] - [ 0.0023091400000000, 0.0022971400000000, 0.0001797200000000 ] - [ 0.0019040100000000, 0.0022985900000000, 0.0001775000000000 ] - [ -0.0017955500000000, -0.0022977300000000, -0.0000819400000000 ] - [ -0.0020679900000000, -0.0022447800000000, 0.0002109600000000 ] - [ 0.0019716300000000, -0.0024165600000000, 0.0002438900000000 ] - [ 0.0019656700000000, -0.0021962800000000, 0.0001837900000000 ] - [ -0.0019900300000000, 0.0023427000000000, 0.0001418700000000 ] - [ -0.0008776800000000, 0.0020420400000000, 0.0011591900000000 ] - [ -0.0075640900000000, 0.0048097600000000, -0.0051662700000000 ] - [ -0.0076564900000000, 0.0049273100000000, -0.0051546000000000 ] - [ 0.0076718700000000, -0.0047645200000000, -0.0052061300000000 ] - [ 0.0074846000000000, -0.0051006400000000, -0.0042817400000000 ] - [ -0.0081227000000000, -0.0005861000000000, 0.0023204400000000 ] - [ -0.0076436800000000, -0.0046470600000000, -0.0052827800000000 ] - [ 0.0077221600000000, 0.0048693900000000, -0.0052229400000000 ] - [ 0.0077520400000000, 0.0049749100000000, -0.0051732200000000 ] - [ 0.0021647300000000, 0.0053560400000000, -0.0066765500000000 ] - [ 0.0022089300000000, 0.0054202700000000, -0.0066675500000000 ] - [ -0.0022870800000000, -0.0054489600000000, -0.0071461700000000 ] - [ -0.0021429800000000, -0.0052175900000000, -0.0066281600000000 ] - [ 0.0023777400000000, -0.0068520800000000, -0.0064627500000000 ] - [ 0.0021161900000000, -0.0052301500000000, -0.0067107300000000 ] - [ -0.0021786400000000, 0.0054229400000000, -0.0066830100000000 ] - [ -0.0022286700000000, 0.0053171000000000, -0.0066291200000000 ] - [ -0.0003127900000000, -0.0033604900000000, -0.0101842500000000 ] - [ -0.0001724500000000, -0.0034445100000000, -0.0102461200000000 ] - [ 0.0034882500000000, -0.0027133600000000, 0.0003195000000000 ] - [ 0.0034982000000000, -0.0027133600000000, 0.0003294200000000 ] - [ 0.0001508600000000, 0.0040113600000000, -0.0112186400000000 ] - [ -0.0001742900000000, 0.0035429500000000, -0.0101600500000000 ] - [ 0.0003748300000000, -0.0034084600000000, -0.0101614300000000 ] - [ 0.0003360500000000, -0.0034112000000000, -0.0101441200000000 ] - [ -0.0042234700000000, 0.0057018500000000, 0.0058582600000000 ] - [ -0.0039772300000000, 0.0059093500000000, 0.0059503900000000 ] - [ 0.0040257600000000, -0.0058497500000000, 0.0059671900000000 ] - [ 0.0040810500000000, -0.0057376500000000, 0.0059377800000000 ] - [ -0.0049326000000000, -0.0066516900000000, 0.0063802800000000 ] - [ -0.0039987600000000, -0.0056945900000000, 0.0060383700000000 ] - [ 0.0040140800000000, 0.0058618900000000, 0.0059647500000000 ] - [ 0.0039609100000000, 0.0056925200000000, 0.0059376600000000 ] - [ 0.0079342600000000, -0.0029606300000000, -0.0132994200000000 ] - [ 0.0065337000000000, -0.0022633700000000, -0.0134524400000000 ] - [ -0.0065389400000000, 0.0024586500000000, -0.0134788300000000 ] - [ -0.0067011600000000, 0.0023587900000000, -0.0133435700000000 ] - [ 0.0064801700000000, 0.0014227700000000, -0.0130104300000000 ] - [ 0.0065627000000000, 0.0023932600000000, -0.0134146100000000 ] - [ -0.0066188600000000, -0.0023085500000000, -0.0134926900000000 ] - [ -0.0065250600000000, -0.0023181500000000, -0.0133541300000000 ] - [ -0.0085979000000000, 0.0170565800000000, 0.0068570800000000 ] - [ -0.0086004700000000, 0.0170751300000000, 0.0068149400000000 ] - [ 0.0086840500000000, -0.0168453300000000, 0.0069394300000000 ] - [ 0.0077875000000000, -0.0158698900000000, 0.0065106100000000 ] - [ -0.0086320600000000, -0.0171635300000000, 0.0068050200000000 ] - [ -0.0085992500000000, -0.0169928800000000, 0.0067931300000000 ] - [ 0.0086057500000000, 0.0170719000000000, 0.0068019600000000 ] - [ 0.0086866000000000, 0.0170773000000000, 0.0068223400000000 ]- atom: 59 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024790700000000, -0.0079371000000000, -0.0042384300000000 ] - [ -0.0028132400000000, -0.0077161100000000, -0.0043939900000000 ] - [ 0.0029490400000000, 0.0077937700000000, -0.0042466700000000 ] - [ 0.0035961600000000, 0.0072855100000000, -0.0049923500000000 ] - [ -0.0020963500000000, 0.0076735700000000, -0.0047350400000000 ] - [ -0.0027032300000000, 0.0079185500000000, -0.0043682000000000 ] - [ 0.0027321100000000, -0.0077168300000000, -0.0043982500000000 ] - [ 0.0032567200000000, -0.0075921300000000, -0.0042121900000000 ] - [ -0.0013666900000000, -0.0440333700000000, -0.0125547000000000 ] - [ -0.0014811200000000, -0.0437559000000000, -0.0124729100000000 ] - [ 0.0015044900000000, 0.0438780700000000, -0.0125596400000000 ] - [ 0.0015864800000000, 0.0438376700000000, -0.0125018500000000 ] - [ -0.0246109300000000, 0.0244060400000000, -0.0168269000000000 ] - [ -0.0015390500000000, 0.0440570900000000, -0.0124558900000000 ] - [ 0.0015667900000000, -0.0437977400000000, -0.0124683500000000 ] - [ 0.0014956700000000, -0.0438847600000000, -0.0125239000000000 ] - [ -0.0057027900000000, -0.0010118300000000, 0.0102903200000000 ] - [ -0.0057422400000000, -0.0008514400000000, 0.0103351000000000 ] - [ 0.0059529700000000, 0.0006780600000000, 0.0103490900000000 ] - [ 0.0058683800000000, 0.0006237000000000, 0.0110056700000000 ] - [ -0.0052159800000000, 0.0013530400000000, 0.0109030500000000 ] - [ -0.0057365300000000, 0.0010924100000000, 0.0102921200000000 ] - [ 0.0058177800000000, -0.0009394600000000, 0.0103424100000000 ] - [ 0.0057834400000000, -0.0010388800000000, 0.0103449600000000 ] - [ 0.0176848200000000, -0.0058069000000000, 0.0033197300000000 ] - [ 0.0176189100000000, -0.0055915600000000, 0.0033736800000000 ] - [ -0.0175964200000000, 0.0061221900000000, 0.0034381700000000 ] - [ -0.0367933600000000, -0.0082069400000000, -0.0019147400000000 ] - [ 0.0179422900000000, 0.0056729700000000, 0.0037642000000000 ] - [ 0.0175984000000000, 0.0058919500000000, 0.0033052700000000 ] - [ -0.0171724600000000, -0.0053905300000000, 0.0031693500000000 ] - [ -0.0176603500000000, -0.0057026800000000, 0.0033077100000000 ] - [ -0.0077180400000000, 0.0034008000000000, 0.0130943500000000 ] - [ -0.0078561600000000, 0.0036786000000000, 0.0130675200000000 ] - [ 0.0078933700000000, -0.0033547000000000, 0.0130377700000000 ] - [ 0.0080628000000000, -0.0040082300000000, 0.0131534900000000 ] - [ -0.0076862400000000, -0.0036816000000000, 0.0132044200000000 ] - [ -0.0078105300000000, -0.0035044800000000, 0.0131002400000000 ] - [ 0.0077708600000000, 0.0037036100000000, 0.0133262800000000 ] - [ 0.0081818900000000, 0.0034989900000000, 0.0130422200000000 ] - [ 0.0092374700000000, 0.0215385800000000, 0.0182288000000000 ] - [ 0.0091120100000000, 0.0218139800000000, 0.0181135400000000 ] - [ -0.0091107400000000, -0.0214897400000000, 0.0181594700000000 ] - [ -0.0090901400000000, -0.0220910400000000, 0.0181344800000000 ] - [ 0.0106070400000000, -0.0217178800000000, 0.0189477600000000 ] - [ 0.0091604400000000, -0.0219812400000000, 0.0182138900000000 ] - [ -0.0090230500000000, 0.0215489800000000, 0.0182603000000000 ] - [ -0.0090591400000000, 0.0217253700000000, 0.0181202000000000 ] - [ 0.0024014600000000, 0.0004822500000000, -0.0058007600000000 ] - [ 0.0025180000000000, 0.0004293200000000, -0.0058062900000000 ] - [ -0.0027193500000000, -0.0017996400000000, -0.0070381700000000 ] - [ -0.0058239000000000, -0.0033195600000000, -0.0064373100000000 ] - [ 0.0021426500000000, 0.0000396600000000, -0.0056551000000000 ] - [ 0.0025119900000000, -0.0007454000000000, -0.0057599200000000 ] - [ -0.0025891300000000, 0.0002899800000000, -0.0058497700000000 ] - [ -0.0024091400000000, 0.0006208500000000, -0.0059205800000000 ] - [ 0.0003067600000000, 0.0039725900000000, -0.0103104800000000 ] - [ 0.0003151700000000, 0.0033028500000000, -0.0101181600000000 ] - [ 0.0370905100000000, 0.0377555500000000, 0.0184850200000000 ] - [ -0.0035896400000000, -0.0027949800000000, 0.0002618100000000 ] - [ 0.0034967300000000, 0.0027666000000000, 0.0003155700000000 ] - [ 0.0034909000000000, 0.0028253700000000, 0.0003131700000000 ] - [ -0.0035422200000000, 0.0029533200000000, 0.0002778300000000 ] - [ -0.0035188500000000, 0.0027439700000000, 0.0003268100000000 ] - [ 0.0016281200000000, 0.0022650100000000, 0.0001501600000000 ] - [ 0.0020281800000000, 0.0022614500000000, 0.0001473700000000 ] - [ -0.0021389100000000, -0.0022613200000000, 0.0004024900000000 ] - [ -0.0018683000000000, -0.0023136600000000, 0.0001145100000000 ] - [ 0.0019621400000000, -0.0021416900000000, 0.0000794600000000 ] - [ 0.0019682100000000, -0.0023617700000000, 0.0001410300000000 ] - [ -0.0019421400000000, 0.0022176000000000, 0.0001846700000000 ] - [ -0.0030725100000000, 0.0025253000000000, -0.0008455200000000 ] - [ -0.0077416100000000, 0.0049843300000000, -0.0051206600000000 ] - [ -0.0076493600000000, 0.0048676700000000, -0.0051316700000000 ] - [ 0.0076347500000000, -0.0050281400000000, -0.0050775100000000 ] - [ 0.0078263100000000, -0.0047002800000000, -0.0060035900000000 ] - [ -0.0072052600000000, -0.0093089300000000, -0.0128300300000000 ] - [ -0.0076635300000000, -0.0051418000000000, -0.0050050400000000 ] - [ 0.0075855500000000, 0.0049268400000000, -0.0050641200000000 ] - [ 0.0075517600000000, 0.0048187500000000, -0.0051133800000000 ] - [ 0.0022043200000000, 0.0053722200000000, -0.0066934100000000 ] - [ 0.0021601000000000, 0.0053066000000000, -0.0067017600000000 ] - [ -0.0020804900000000, -0.0052777400000000, -0.0062154700000000 ] - [ -0.0022237700000000, -0.0055129900000000, -0.0067417200000000 ] - [ 0.0020098900000000, -0.0039029300000000, -0.0068761200000000 ] - [ 0.0022506300000000, -0.0054968900000000, -0.0066587400000000 ] - [ -0.0021909200000000, 0.0053058700000000, -0.0066870500000000 ] - [ -0.0021400900000000, 0.0054111800000000, -0.0067408000000000 ] - [ -0.0003203300000000, -0.0034763700000000, -0.0101594400000000 ] - [ -0.0004621600000000, -0.0033911500000000, -0.0100976600000000 ] - [ 0.0035273100000000, -0.0028894900000000, 0.0003085900000000 ] - [ 0.0035168300000000, -0.0028895600000000, 0.0002970400000000 ] - [ -0.0008053000000000, 0.0027756700000000, -0.0090885200000000 ] - [ -0.0004580100000000, 0.0032980200000000, -0.0101830300000000 ] - [ 0.0002595900000000, -0.0034247100000000, -0.0101812400000000 ] - [ 0.0002972500000000, -0.0034223600000000, -0.0101984700000000 ] - [ -0.0037988800000000, 0.0059423500000000, 0.0060618000000000 ] - [ -0.0040482000000000, 0.0057312800000000, 0.0059688600000000 ] - [ 0.0040012600000000, -0.0057928600000000, 0.0059513300000000 ] - [ 0.0039457200000000, -0.0059053300000000, 0.0059808600000000 ] - [ -0.0030465800000000, -0.0050242400000000, 0.0055097400000000 ] - [ -0.0040288400000000, -0.0059453600000000, 0.0058814700000000 ] - [ 0.0040116400000000, 0.0057814000000000, 0.0059554000000000 ] - [ 0.0040638700000000, 0.0059489500000000, 0.0059819700000000 ] - [ 0.0052599000000000, -0.0017094900000000, -0.0136192200000000 ] - [ 0.0066547900000000, -0.0024024500000000, -0.0134641100000000 ] - [ -0.0066508500000000, 0.0022077800000000, -0.0134380000000000 ] - [ -0.0064912500000000, 0.0023072600000000, -0.0135686100000000 ] - [ 0.0067028900000000, 0.0032624000000000, -0.0139040100000000 ] - [ 0.0066279500000000, 0.0022717700000000, -0.0135026200000000 ] - [ -0.0065694200000000, -0.0023571900000000, -0.0134239900000000 ] - [ -0.0066632300000000, -0.0023487900000000, -0.0135638400000000 ] - [ -0.0086082600000000, 0.0170676000000000, 0.0067657800000000 ] - [ -0.0086063900000000, 0.0170494800000000, 0.0068074200000000 ] - [ 0.0085166200000000, -0.0172731300000000, 0.0066803000000000 ] - [ 0.0093420500000000, -0.0181233300000000, 0.0070988900000000 ] - [ -0.0085739300000000, -0.0169601400000000, 0.0068155200000000 ] - [ -0.0086062300000000, -0.0171322700000000, 0.0068282800000000 ] - [ 0.0086003200000000, 0.0170507300000000, 0.0068200500000000 ] - [ 0.0085183500000000, 0.0170457100000000, 0.0068011500000000 ]- atom: 59 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0027458300000000, -0.0078351800000000, -0.0042704000000000 ] - [ -0.0027881700000000, -0.0077158500000000, -0.0043850500000000 ] - [ 0.0029487800000000, 0.0076609400000000, -0.0042893300000000 ] - [ 0.0022667600000000, 0.0084016800000000, -0.0040148700000000 ] - [ -0.0038004400000000, 0.0082396800000000, -0.0032799100000000 ] - [ -0.0026416000000000, 0.0078378000000000, -0.0044502100000000 ] - [ 0.0027350000000000, -0.0077529100000000, -0.0043936800000000 ] - [ 0.0027812800000000, -0.0077790400000000, -0.0044264000000000 ] - [ -0.0015716600000000, -0.0438009600000000, -0.0123998800000000 ] - [ -0.0014934400000000, -0.0438749600000000, -0.0124692300000000 ] - [ 0.0014894800000000, 0.0438900700000000, -0.0125113400000000 ] - [ 0.0015340200000000, 0.0438787800000000, -0.0124819300000000 ] - [ 0.0062237400000000, 0.0498115200000000, -0.0131341500000000 ] - [ -0.0015168100000000, 0.0437866900000000, -0.0123886500000000 ] - [ 0.0014833700000000, -0.0438678700000000, -0.0125072700000000 ] - [ 0.0014437300000000, -0.0438063100000000, -0.0124532300000000 ] - [ -0.0057508500000000, -0.0009822500000000, 0.0103363300000000 ] - [ -0.0058045400000000, -0.0010131500000000, 0.0103380800000000 ] - [ 0.0058292200000000, 0.0013196100000000, 0.0105480200000000 ] - [ 0.0061259900000000, 0.0008552600000000, 0.0104166500000000 ] - [ -0.0047197400000000, 0.0004666800000000, 0.0114836800000000 ] - [ -0.0057445200000000, 0.0009192900000000, 0.0102862900000000 ] - [ 0.0057759100000000, -0.0009959500000000, 0.0102922400000000 ] - [ 0.0057483400000000, -0.0009920000000000, 0.0103390400000000 ] - [ 0.0176506100000000, -0.0056483200000000, 0.0033155300000000 ] - [ 0.0176420800000000, -0.0056837200000000, 0.0033313200000000 ] - [ -0.0175694300000000, 0.0057140900000000, 0.0034924300000000 ] - [ -0.0037117900000000, 0.0111121700000000, 0.0090492200000000 ] - [ 0.0176552100000000, 0.0057628300000000, 0.0027138500000000 ] - [ 0.0176047000000000, 0.0057138700000000, 0.0032557400000000 ] - [ -0.0178394200000000, -0.0058755400000000, 0.0033425800000000 ] - [ -0.0176380400000000, -0.0057072200000000, 0.0033783000000000 ] - [ -0.0077623200000000, 0.0035320100000000, 0.0130759200000000 ] - [ -0.0078421300000000, 0.0035927700000000, 0.0130769800000000 ] - [ 0.0079464400000000, -0.0034109100000000, 0.0129856500000000 ] - [ 0.0079846600000000, -0.0036932600000000, 0.0131705500000000 ] - [ -0.0078178500000000, -0.0036669200000000, 0.0129465100000000 ] - [ -0.0078305500000000, -0.0035794000000000, 0.0130733300000000 ] - [ 0.0078346600000000, 0.0035937800000000, 0.0132367200000000 ] - [ 0.0078429700000000, 0.0031509900000000, 0.0136592600000000 ] - [ 0.0093006800000000, 0.0215466500000000, 0.0181858000000000 ] - [ 0.0091285500000000, 0.0216277200000000, 0.0181490000000000 ] - [ -0.0091036800000000, -0.0216674000000000, 0.0181140400000000 ] - [ -0.0088789600000000, -0.0218965900000000, 0.0184743200000000 ] - [ 0.0097596200000000, -0.0216120600000000, 0.0183828200000000 ] - [ 0.0091462900000000, -0.0220493100000000, 0.0182046600000000 ] - [ -0.0090759600000000, 0.0216532700000000, 0.0181142700000000 ] - [ -0.0091364600000000, 0.0215993800000000, 0.0182444000000000 ] - [ 0.0025543900000000, 0.0005003700000000, -0.0056954900000000 ] - [ 0.0024961500000000, 0.0005940300000000, -0.0057986800000000 ] - [ -0.0027510600000000, -0.0010656500000000, -0.0064434800000000 ] - [ -0.0048751500000000, 0.0005850000000000, -0.0082895800000000 ] - [ 0.0009947700000000, -0.0005942800000000, -0.0045892800000000 ] - [ 0.0024702800000000, -0.0005503600000000, -0.0057188400000000 ] - [ -0.0026247000000000, 0.0006708300000000, -0.0056378900000000 ] - [ -0.0024296900000000, 0.0006013400000000, -0.0058947600000000 ] - [ 0.0001284600000000, 0.0033645100000000, -0.0105878900000000 ] - [ 0.0003017400000000, 0.0033866200000000, -0.0101041900000000 ] - [ -0.0198060400000000, -0.0207896900000000, -0.0195245800000000 ] - [ -0.0035550000000000, -0.0027484800000000, 0.0002461500000000 ] - [ 0.0035059500000000, 0.0028014000000000, 0.0003143000000000 ] - [ 0.0035146800000000, 0.0028005800000000, 0.0003155800000000 ] - [ -0.0034788000000000, 0.0027654300000000, 0.0003123100000000 ] - [ -0.0034987300000000, 0.0028143900000000, 0.0003245300000000 ] - [ 0.0018569700000000, 0.0022339100000000, 0.0000911600000000 ] - [ 0.0019887400000000, 0.0022728500000000, 0.0001844400000000 ] - [ -0.0020504400000000, -0.0022457300000000, 0.0000836200000000 ] - [ -0.0020032800000000, -0.0022747600000000, 0.0002082800000000 ] - [ 0.0018288800000000, -0.0024430900000000, 0.0001554700000000 ] - [ 0.0019298500000000, -0.0022956400000000, 0.0001427400000000 ] - [ -0.0019660400000000, 0.0022885400000000, 0.0001582500000000 ] - [ -0.0020057600000000, 0.0023714500000000, 0.0004844200000000 ] - [ -0.0076506900000000, 0.0048873700000000, -0.0051369800000000 ] - [ -0.0076499000000000, 0.0049087900000000, -0.0051386600000000 ] - [ 0.0076301900000000, -0.0049210900000000, -0.0051235600000000 ] - [ 0.0073604800000000, -0.0040611600000000, -0.0045503300000000 ] - [ -0.0082430300000000, 0.0011787600000000, 0.0032024200000000 ] - [ -0.0076212100000000, -0.0050932600000000, -0.0050509200000000 ] - [ 0.0076807300000000, 0.0049030600000000, -0.0051665400000000 ] - [ 0.0076615500000000, 0.0049083900000000, -0.0051426500000000 ] - [ 0.0021782400000000, 0.0054041000000000, -0.0067127700000000 ] - [ 0.0022195400000000, 0.0053896700000000, -0.0067428700000000 ] - [ -0.0021400700000000, -0.0054265600000000, -0.0065851500000000 ] - [ -0.0021384200000000, -0.0052205300000000, -0.0066124900000000 ] - [ 0.0053874600000000, -0.0065151800000000, -0.0041685000000000 ] - [ 0.0022531300000000, -0.0053862300000000, -0.0066820600000000 ] - [ -0.0021808600000000, 0.0053721500000000, -0.0066748400000000 ] - [ -0.0022341500000000, 0.0053642300000000, -0.0066388100000000 ] - [ -0.0003072100000000, -0.0034223200000000, -0.0101862500000000 ] - [ -0.0003339700000000, -0.0034258800000000, -0.0101669000000000 ] - [ 0.0034506900000000, -0.0027858900000000, 0.0005376200000000 ] - [ 0.0035185800000000, -0.0027955200000000, 0.0005364400000000 ] - [ -0.0003587400000000, 0.0025533800000000, -0.0102683600000000 ] - [ -0.0002655800000000, 0.0035170600000000, -0.0102247700000000 ] - [ 0.0002966100000000, -0.0033922000000000, -0.0101595700000000 ] - [ 0.0003333000000000, -0.0034272300000000, -0.0101681500000000 ] - [ -0.0039225500000000, 0.0059047200000000, 0.0059762500000000 ] - [ -0.0040078200000000, 0.0058390300000000, 0.0059732400000000 ] - [ 0.0038958400000000, -0.0057075900000000, 0.0059720000000000 ] - [ 0.0039341200000000, -0.0058051500000000, 0.0059005400000000 ] - [ -0.0094156300000000, -0.0045406800000000, 0.0073114100000000 ] - [ -0.0040258200000000, -0.0058441200000000, 0.0059192000000000 ] - [ 0.0040083900000000, 0.0058178000000000, 0.0059542100000000 ] - [ 0.0040917500000000, 0.0058028900000000, 0.0059847600000000 ] - [ 0.0066054100000000, -0.0021823400000000, -0.0133777600000000 ] - [ 0.0065972100000000, -0.0023269000000000, -0.0134683200000000 ] - [ -0.0065579800000000, 0.0024846100000000, -0.0134336300000000 ] - [ -0.0066113200000000, 0.0023979000000000, -0.0134454900000000 ] - [ 0.0069094200000000, 0.0023893300000000, -0.0140284100000000 ] - [ 0.0065970500000000, 0.0023552900000000, -0.0134735400000000 ] - [ -0.0065947900000000, -0.0023294000000000, -0.0134438000000000 ] - [ -0.0066482100000000, -0.0023568600000000, -0.0134648100000000 ] - [ -0.0086037400000000, 0.0170387900000000, 0.0067972800000000 ] - [ -0.0085862600000000, 0.0170607700000000, 0.0068030500000000 ] - [ 0.0086833000000000, -0.0170435300000000, 0.0066733500000000 ] - [ 0.0087405700000000, -0.0172735900000000, 0.0064660800000000 ] - [ -0.0082257900000000, -0.0170566000000000, 0.0071124800000000 ] - [ -0.0086011700000000, -0.0170681300000000, 0.0068341700000000 ] - [ 0.0085930500000000, 0.0170716800000000, 0.0068014900000000 ] - [ 0.0086742700000000, 0.0170541600000000, 0.0067862900000000 ]- atom: 59 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0028259800000000, -0.0076481300000000, -0.0045296800000000 ] - [ -0.0027820000000000, -0.0077696700000000, -0.0044135100000000 ] - [ 0.0026207200000000, 0.0078232900000000, -0.0045071800000000 ] - [ 0.0032987600000000, 0.0070814300000000, -0.0047856300000000 ] - [ -0.0017674200000000, 0.0072442800000000, -0.0055138100000000 ] - [ -0.0029315400000000, 0.0076425900000000, -0.0043468200000000 ] - [ 0.0028316500000000, -0.0077314800000000, -0.0044043700000000 ] - [ 0.0028010500000000, -0.0076998100000000, -0.0043655000000000 ] - [ -0.0014269800000000, -0.0438898700000000, -0.0125502800000000 ] - [ -0.0015052400000000, -0.0438148700000000, -0.0124795200000000 ] - [ 0.0015059800000000, 0.0437997400000000, -0.0124376300000000 ] - [ 0.0014577600000000, 0.0438064400000000, -0.0124653500000000 ] - [ -0.0092296900000000, 0.0378961200000000, -0.0116985200000000 ] - [ -0.0014803800000000, 0.0439031400000000, -0.0125619700000000 ] - [ 0.0015135000000000, -0.0438226100000000, -0.0124402600000000 ] - [ 0.0015552200000000, -0.0438825000000000, -0.0124948900000000 ] - [ -0.0058004500000000, -0.0009829500000000, 0.0103013700000000 ] - [ -0.0057459200000000, -0.0009494100000000, 0.0102968700000000 ] - [ 0.0057199300000000, 0.0006414100000000, 0.0100863100000000 ] - [ 0.0054100200000000, 0.0010975700000000, 0.0102208400000000 ] - [ -0.0068175900000000, 0.0014824000000000, 0.0091690200000000 ] - [ -0.0058067100000000, 0.0010442800000000, 0.0103502700000000 ] - [ 0.0057714000000000, -0.0009690500000000, 0.0103425000000000 ] - [ 0.0057997000000000, -0.0009714300000000, 0.0102961800000000 ] - [ 0.0176073500000000, -0.0057520400000000, 0.0033380700000000 ] - [ 0.0176148800000000, -0.0057158000000000, 0.0033234600000000 ] - [ -0.0176907900000000, 0.0056876700000000, 0.0031605900000000 ] - [ -0.0313229400000000, 0.0003670100000000, -0.0024407300000000 ] - [ 0.0176038800000000, 0.0056357500000000, 0.0039346100000000 ] - [ 0.0176545100000000, 0.0056855800000000, 0.0033989000000000 ] - [ -0.0174281700000000, -0.0055321200000000, 0.0033146600000000 ] - [ -0.0176208400000000, -0.0056934400000000, 0.0032742400000000 ] - [ -0.0079080100000000, 0.0035995500000000, 0.0130784900000000 ] - [ -0.0078311500000000, 0.0035401900000000, 0.0130735900000000 ] - [ 0.0077232300000000, -0.0037304500000000, 0.0131628300000000 ] - [ 0.0076890200000000, -0.0034410000000000, 0.0129792700000000 ] - [ -0.0078553700000000, -0.0034663100000000, 0.0132079400000000 ] - [ -0.0078444300000000, -0.0035545400000000, 0.0130780800000000 ] - [ 0.0078374300000000, 0.0035411500000000, 0.0129137200000000 ] - [ 0.0078267200000000, 0.0039819700000000, 0.0124896500000000 ] - [ 0.0089230900000000, 0.0217644600000000, 0.0181027900000000 ] - [ 0.0090974700000000, 0.0216814400000000, 0.0181422100000000 ] - [ -0.0091223900000000, -0.0216438600000000, 0.0181765200000000 ] - [ -0.0093483300000000, -0.0214119300000000, 0.0178042400000000 ] - [ 0.0084548100000000, -0.0216850500000000, 0.0179001300000000 ] - [ 0.0090755500000000, -0.0212484400000000, 0.0180815200000000 ] - [ -0.0091540600000000, 0.0216550000000000, 0.0181797400000000 ] - [ -0.0090921900000000, 0.0217110100000000, 0.0180475700000000 ] - [ 0.0024849300000000, 0.0005558300000000, -0.0058719600000000 ] - [ 0.0025444100000000, 0.0004612600000000, -0.0057680100000000 ] - [ -0.0023013000000000, 0.0000179500000000, -0.0051182600000000 ] - [ -0.0001708000000000, -0.0016659800000000, -0.0032282400000000 ] - [ 0.0040093300000000, -0.0004529700000000, -0.0069665900000000 ] - [ 0.0025738300000000, -0.0004960000000000, -0.0058481200000000 ] - [ -0.0024208200000000, 0.0003876100000000, -0.0059233200000000 ] - [ -0.0026195600000000, 0.0004505400000000, -0.0056659900000000 ] - [ 0.0005144900000000, 0.0034730400000000, -0.0097628000000000 ] - [ 0.0003319500000000, 0.0034467200000000, -0.0102407100000000 ] - [ 0.0129836200000000, 0.0154261900000000, 0.0204884100000000 ] - [ -0.0034599200000000, -0.0028561000000000, 0.0003823900000000 ] - [ 0.0035069600000000, 0.0027974800000000, 0.0003125800000000 ] - [ 0.0034984300000000, 0.0028014200000000, 0.0003110400000000 ] - [ -0.0035354800000000, 0.0028372700000000, 0.0003151000000000 ] - [ -0.0035167100000000, 0.0027880000000000, 0.0003029200000000 ] - [ 0.0020780700000000, 0.0023266600000000, 0.0002386200000000 ] - [ 0.0019431400000000, 0.0022867400000000, 0.0001413800000000 ] - [ -0.0018824300000000, -0.0023120900000000, 0.0002378200000000 ] - [ -0.0019325100000000, -0.0022841200000000, 0.0001170500000000 ] - [ 0.0021107400000000, -0.0021125900000000, 0.0001668900000000 ] - [ 0.0020034700000000, -0.0022632400000000, 0.0001823300000000 ] - [ -0.0019673400000000, 0.0022722700000000, 0.0001675200000000 ] - [ -0.0019537500000000, 0.0021984200000000, -0.0001779700000000 ] - [ -0.0076559300000000, 0.0049076700000000, -0.0051488900000000 ] - [ -0.0076568000000000, 0.0048867200000000, -0.0051472900000000 ] - [ 0.0076757100000000, -0.0048743800000000, -0.0051609200000000 ] - [ 0.0079448400000000, -0.0057137000000000, -0.0057377400000000 ] - [ -0.0070976400000000, -0.0112971800000000, -0.0138405200000000 ] - [ -0.0076879200000000, -0.0046962300000000, -0.0052352300000000 ] - [ 0.0076259700000000, 0.0048924200000000, -0.0051209000000000 ] - [ 0.0076412900000000, 0.0048850400000000, -0.0051434700000000 ] - [ 0.0021895300000000, 0.0053242900000000, -0.0066569200000000 ] - [ 0.0021486000000000, 0.0053377600000000, -0.0066270600000000 ] - [ -0.0022270600000000, -0.0053024200000000, -0.0067836100000000 ] - [ -0.0022284800000000, -0.0055081900000000, -0.0067590000000000 ] - [ -0.0011391500000000, -0.0042035000000000, -0.0092747600000000 ] - [ 0.0021137900000000, -0.0053420200000000, -0.0066850400000000 ] - [ -0.0021893400000000, 0.0053562200000000, -0.0066952000000000 ] - [ -0.0021341600000000, 0.0053636900000000, -0.0067316100000000 ] - [ -0.0003267000000000, -0.0034143400000000, -0.0101574600000000 ] - [ -0.0003019300000000, -0.0034096000000000, -0.0101773800000000 ] - [ 0.0035638700000000, -0.0028181900000000, 0.0000920000000000 ] - [ 0.0034941700000000, -0.0028063400000000, 0.0000905000000000 ] - [ -0.0002794000000000, 0.0042431000000000, -0.0100738000000000 ] - [ -0.0003687700000000, 0.0033199300000000, -0.0101212800000000 ] - [ 0.0003374100000000, -0.0034413600000000, -0.0101827800000000 ] - [ 0.0002975400000000, -0.0034078900000000, -0.0101729200000000 ] - [ -0.0041040000000000, 0.0057390900000000, 0.0059430800000000 ] - [ -0.0040197500000000, 0.0058010500000000, 0.0059459100000000 ] - [ 0.0041318100000000, -0.0059396400000000, 0.0059475100000000 ] - [ 0.0040915000000000, -0.0058361000000000, 0.0060179200000000 ] - [ 0.0013094200000000, -0.0070966300000000, 0.0045883100000000 ] - [ -0.0040024300000000, -0.0057966400000000, 0.0060013900000000 ] - [ 0.0040155700000000, 0.0058259300000000, 0.0059641900000000 ] - [ 0.0039319300000000, 0.0058394600000000, 0.0059355100000000 ] - [ 0.0065972400000000, -0.0024903500000000, -0.0135391000000000 ] - [ 0.0065907800000000, -0.0023388700000000, -0.0134479500000000 ] - [ -0.0066326500000000, 0.0021814400000000, -0.0134830400000000 ] - [ -0.0065798200000000, 0.0022667400000000, -0.0134692500000000 ] - [ 0.0062697100000000, 0.0022915300000000, -0.0128703900000000 ] - [ 0.0065916200000000, 0.0023093200000000, -0.0134423100000000 ] - [ -0.0065935800000000, -0.0023373400000000, -0.0134733400000000 ] - [ -0.0065401500000000, -0.0023106500000000, -0.0134543700000000 ] - [ -0.0086038600000000, 0.0170846500000000, 0.0068256600000000 ] - [ -0.0086215200000000, 0.0170636400000000, 0.0068194000000000 ] - [ 0.0085177200000000, -0.0170731100000000, 0.0069481000000000 ] - [ 0.0084655500000000, -0.0168500500000000, 0.0071605500000000 ] - [ -0.0089695200000000, -0.0170675300000000, 0.0065073700000000 ] - [ -0.0086048400000000, -0.0170564400000000, 0.0067869600000000 ] - [ 0.0086122200000000, 0.0170502800000000, 0.0068206100000000 ] - [ 0.0085297500000000, 0.0170676900000000, 0.0068359500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0098579700000000, -0.0277174200000000, -0.0022902500000000 ] - [ -0.0026673700000000, -0.0076942500000000, -0.0043645000000000 ] - [ 0.0030019100000000, 0.0079404900000000, -0.0041274800000000 ] - [ 0.0029447500000000, 0.0075924100000000, -0.0043111700000000 ] - [ -0.0029771200000000, 0.0076745300000000, -0.0045100500000000 ] - [ -0.0028288900000000, 0.0077575800000000, -0.0044249700000000 ] - [ 0.0027391100000000, -0.0077858600000000, -0.0044089300000000 ] - [ 0.0026471400000000, -0.0077529000000000, -0.0044151600000000 ] - [ -0.0018090400000000, -0.0437529100000000, -0.0124785900000000 ] - [ -0.0015850200000000, -0.0438378600000000, -0.0124842800000000 ] - [ 0.0015217400000000, 0.0437458400000000, -0.0125177800000000 ] - [ 0.0013572500000000, 0.0437889600000000, -0.0124891700000000 ] - [ -0.0018439900000000, 0.0434338600000000, -0.0116111000000000 ] - [ -0.0013421600000000, 0.0436940900000000, -0.0124554200000000 ] - [ 0.0015254100000000, -0.0435327400000000, -0.0112852700000000 ] - [ 0.0017585300000000, -0.0436888800000000, -0.0125607100000000 ] - [ -0.0058336200000000, -0.0009761400000000, 0.0102698600000000 ] - [ -0.0058230700000000, -0.0010101300000000, 0.0103316900000000 ] - [ 0.0056201200000000, 0.0010282000000000, 0.0101870600000000 ] - [ 0.0057126200000000, 0.0008925600000000, 0.0103101100000000 ] - [ -0.0059802300000000, 0.0001840600000000, 0.0110017900000000 ] - [ -0.0057043100000000, 0.0009865000000000, 0.0103314300000000 ] - [ 0.0065838600000000, -0.0002119900000000, 0.0100989900000000 ] - [ 0.0056295100000000, -0.0005457600000000, 0.0105207300000000 ] - [ 0.0174051500000000, -0.0056488000000000, 0.0032627600000000 ] - [ 0.0175933400000000, -0.0057298000000000, 0.0032763100000000 ] - [ -0.0177632500000000, 0.0057727200000000, 0.0032497800000000 ] - [ -0.0177029100000000, 0.0055788400000000, 0.0034475700000000 ] - [ 0.0317109600000000, 0.0067885800000000, -0.0071085200000000 ] - [ 0.0176620200000000, 0.0056938300000000, 0.0033648600000000 ] - [ -0.0172698900000000, -0.0055889300000000, 0.0028735700000000 ] - [ -0.0175171800000000, -0.0056800900000000, 0.0033804300000000 ] - [ -0.0074209600000000, 0.0032726000000000, 0.0133416500000000 ] - [ -0.0076687900000000, 0.0035400100000000, 0.0131027000000000 ] - [ 0.0063688500000000, -0.0075661500000000, 0.0159802200000000 ] - [ 0.0082575500000000, -0.0035089600000000, 0.0133061800000000 ] - [ -0.0081068200000000, -0.0035411600000000, 0.0129214100000000 ] - [ -0.0079515900000000, -0.0035477700000000, 0.0130422100000000 ] - [ 0.0076365000000000, 0.0035539500000000, 0.0131110000000000 ] - [ 0.0077069700000000, 0.0035120200000000, 0.0131125400000000 ] - [ 0.0091895500000000, 0.0217461400000000, 0.0185502100000000 ] - [ 0.0090945300000000, 0.0214930100000000, 0.0185044400000000 ] - [ -0.0089361300000000, -0.0213398600000000, 0.0182427500000000 ] - [ -0.0088641300000000, -0.0219429600000000, 0.0180633700000000 ] - [ 0.0088580900000000, -0.0215514300000000, 0.0181467500000000 ] - [ 0.0090712700000000, -0.0217180700000000, 0.0181366100000000 ] - [ -0.0095672900000000, 0.0215921400000000, 0.0178600900000000 ] - [ -0.0091974900000000, 0.0216563100000000, 0.0181325700000000 ] - [ 0.0027750500000000, 0.0003209900000000, -0.0054885500000000 ] - [ 0.0026186000000000, 0.0005377800000000, -0.0057105500000000 ] - [ -0.0022403000000000, -0.0005533900000000, -0.0058195200000000 ] - [ -0.0024444200000000, -0.0003853900000000, -0.0058812000000000 ] - [ 0.0017833900000000, 0.0028181200000000, -0.0078847100000000 ] - [ 0.0024063900000000, -0.0006160200000000, -0.0060572800000000 ] - [ -0.0024683300000000, 0.0011134700000000, -0.0064106800000000 ] - [ -0.0027039400000000, 0.0004018000000000, -0.0059185800000000 ] - [ 0.0003654400000000, 0.0034666100000000, -0.0102097800000000 ] - [ 0.0003008800000000, 0.0032866300000000, -0.0101925200000000 ] - [ -0.0033678200000000, -0.0024599700000000, 0.0002027300000000 ] - [ -0.0035222100000000, -0.0028638100000000, 0.0003369100000000 ] - [ 0.0036931400000000, 0.0029723700000000, 0.0003962000000000 ] - [ 0.0035221200000000, 0.0027022900000000, 0.0003497800000000 ] - [ -0.0033826900000000, 0.0027984000000000, 0.0001739400000000 ] - [ -0.0034932900000000, 0.0028023300000000, 0.0002769500000000 ] - [ -0.0280910800000000, 0.0234291500000000, 0.0076133500000000 ] - [ 0.0019074100000000, 0.0022774100000000, 0.0001761100000000 ] - [ -0.0020756400000000, -0.0022831000000000, 0.0002215200000000 ] - [ -0.0020657100000000, -0.0022303200000000, 0.0001586800000000 ] - [ 0.0021137500000000, -0.0022287400000000, 0.0001431500000000 ] - [ 0.0020003600000000, -0.0022991400000000, 0.0001744400000000 ] - [ -0.0018506800000000, 0.0022707100000000, 0.0001830700000000 ] - [ -0.0018512300000000, 0.0022871600000000, 0.0001805000000000 ] - [ -0.0066733800000000, 0.0045062900000000, -0.0053436500000000 ] - [ -0.0075925200000000, 0.0049510700000000, -0.0051737900000000 ] - [ 0.0076060300000000, -0.0049021400000000, -0.0051368600000000 ] - [ 0.0076739500000000, -0.0046106900000000, -0.0051574700000000 ] - [ -0.0061898400000000, -0.0046893600000000, -0.0043393300000000 ] - [ -0.0076856800000000, -0.0048301800000000, -0.0051239500000000 ] - [ 0.0077625300000000, 0.0049779800000000, -0.0048174400000000 ] - [ 0.0076820300000000, 0.0049122300000000, -0.0051323700000000 ] - [ 0.0023192000000000, 0.0053811300000000, -0.0067440400000000 ] - [ 0.0022602000000000, 0.0053809700000000, -0.0067049200000000 ] - [ -0.0020917000000000, -0.0053465600000000, -0.0066797900000000 ] - [ -0.0021177300000000, -0.0053286800000000, -0.0066872800000000 ] - [ 0.0016632900000000, -0.0053333800000000, -0.0069411900000000 ] - [ 0.0019998100000000, -0.0050384900000000, -0.0064922800000000 ] - [ -0.0024692600000000, 0.0054873500000000, -0.0065825700000000 ] - [ -0.0024033100000000, 0.0054438600000000, -0.0067283700000000 ] - [ -0.0002694200000000, -0.0034074900000000, -0.0101915600000000 ] - [ -0.0002698000000000, -0.0034331400000000, -0.0101559200000000 ] - [ 0.0042253700000000, -0.0038938400000000, 0.0003427500000000 ] - [ 0.0035211600000000, -0.0027777200000000, 0.0003134400000000 ] - [ -0.0001617000000000, 0.0031829200000000, -0.0101404100000000 ] - [ -0.0003309100000000, 0.0034771800000000, -0.0102085600000000 ] - [ 0.0044823600000000, -0.0018712700000000, -0.0099208600000000 ] - [ 0.0003302000000000, -0.0035044400000000, -0.0100722200000000 ] - [ -0.0038904700000000, 0.0058789100000000, 0.0059490500000000 ] - [ -0.0039705000000000, 0.0058171100000000, 0.0059505800000000 ] - [ 0.0041862000000000, -0.0057619600000000, 0.0059283300000000 ] - [ 0.0040728100000000, -0.0057990900000000, 0.0059774100000000 ] - [ -0.0042599400000000, -0.0056265100000000, 0.0060738500000000 ] - [ -0.0041733100000000, -0.0059148400000000, 0.0060261200000000 ] - [ 0.0037230300000000, 0.0061260900000000, 0.0059909900000000 ] - [ 0.0030524500000000, 0.0052449000000000, 0.0062350800000000 ] - [ 0.0058992100000000, -0.0038883400000000, -0.0176385100000000 ] - [ 0.0065122500000000, -0.0023321700000000, -0.0134986100000000 ] - [ -0.0071380800000000, 0.0014361600000000, -0.0141865200000000 ] - [ -0.0067384900000000, 0.0023853200000000, -0.0134770400000000 ] - [ 0.0067614200000000, 0.0023680000000000, -0.0134025900000000 ] - [ 0.0066609800000000, 0.0023091000000000, -0.0134479100000000 ] - [ -0.0064476500000000, -0.0022319600000000, -0.0133859900000000 ] - [ -0.0064845200000000, -0.0023734200000000, -0.0134492900000000 ] - [ -0.0085907200000000, 0.0165339400000000, 0.0079458500000000 ] - [ -0.0086836900000000, 0.0171056900000000, 0.0068109400000000 ] - [ 0.0085269700000000, -0.0176962700000000, 0.0068517000000000 ] - [ 0.0084762300000000, -0.0169747400000000, 0.0067140200000000 ] - [ -0.0085774400000000, -0.0171130000000000, 0.0068012600000000 ] - [ -0.0085847200000000, -0.0170598600000000, 0.0068212400000000 ] - [ 0.0086340900000000, 0.0171336400000000, 0.0068108000000000 ] - [ 0.0087403500000000, 0.0170859500000000, 0.0067856600000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0157551200000000, 0.0128916600000000, -0.0064986000000000 ] - [ -0.0028998300000000, -0.0077899100000000, -0.0044326900000000 ] - [ 0.0025648300000000, 0.0075416000000000, -0.0046757700000000 ] - [ 0.0026236800000000, 0.0078928400000000, -0.0044879400000000 ] - [ -0.0025907200000000, 0.0078106900000000, -0.0042857100000000 ] - [ -0.0027399400000000, 0.0077273400000000, -0.0043717300000000 ] - [ 0.0028288700000000, -0.0076983000000000, -0.0043874300000000 ] - [ 0.0029222000000000, -0.0077311800000000, -0.0043822400000000 ] - [ -0.0011849900000000, -0.0439354500000000, -0.0124726300000000 ] - [ -0.0014131100000000, -0.0438502600000000, -0.0124625300000000 ] - [ 0.0014753300000000, 0.0439429600000000, -0.0124301600000000 ] - [ 0.0016424100000000, 0.0438992900000000, -0.0124588100000000 ] - [ -0.0011588000000000, 0.0442570100000000, -0.0133015000000000 ] - [ -0.0016574800000000, 0.0439969400000000, -0.0124938600000000 ] - [ 0.0014792300000000, -0.0441792900000000, -0.0136815300000000 ] - [ 0.0012375300000000, -0.0440012900000000, -0.0123859600000000 ] - [ -0.0057130700000000, -0.0009890800000000, 0.0103645300000000 ] - [ -0.0057233700000000, -0.0009539800000000, 0.0103021800000000 ] - [ 0.0059295200000000, 0.0009357000000000, 0.0104498500000000 ] - [ 0.0058367700000000, 0.0010730500000000, 0.0103247400000000 ] - [ -0.0055620200000000, 0.0017879300000000, 0.0096198500000000 ] - [ -0.0058445700000000, 0.0009786800000000, 0.0103034200000000 ] - [ 0.0049552000000000, -0.0017717200000000, 0.0105421100000000 ] - [ 0.0059167100000000, -0.0014104000000000, 0.0101151600000000 ] - [ 0.0178518900000000, -0.0057476900000000, 0.0033921400000000 ] - [ 0.0176665800000000, -0.0056646200000000, 0.0033806300000000 ] - [ -0.0174957700000000, 0.0056243000000000, 0.0034055900000000 ] - [ -0.0175552700000000, 0.0058175900000000, 0.0032082900000000 ] - [ 0.0042208500000000, 0.0046267200000000, 0.0131717000000000 ] - [ 0.0175979500000000, 0.0057042900000000, 0.0032914500000000 ] - [ -0.0179854300000000, -0.0058088800000000, 0.0037868000000000 ] - [ -0.0177406600000000, -0.0057162000000000, 0.0032759500000000 ] - [ -0.0082627400000000, 0.0038660000000000, 0.0127999000000000 ] - [ -0.0080089400000000, 0.0035943500000000, 0.0130454500000000 ] - [ 0.0092294800000000, 0.0005852500000000, 0.0100746600000000 ] - [ 0.0074171800000000, -0.0036270700000000, 0.0128402400000000 ] - [ -0.0075680900000000, -0.0035954300000000, 0.0132289200000000 ] - [ -0.0077242700000000, -0.0035866300000000, 0.0131067300000000 ] - [ 0.0080418600000000, 0.0035815200000000, 0.0130375900000000 ] - [ 0.0079714600000000, 0.0036240000000000, 0.0130364300000000 ] - [ 0.0090375600000000, 0.0215621100000000, 0.0177413700000000 ] - [ 0.0091341700000000, 0.0218181200000000, 0.0177845200000000 ] - [ -0.0092939300000000, -0.0219643200000000, 0.0180516700000000 ] - [ -0.0093586500000000, -0.0213499900000000, 0.0182257200000000 ] - [ 0.0093692600000000, -0.0217563800000000, 0.0181437900000000 ] - [ 0.0091564800000000, -0.0215894300000000, 0.0181556200000000 ] - [ -0.0086466400000000, 0.0217173300000000, 0.0184412600000000 ] - [ -0.0090289900000000, 0.0216516900000000, 0.0181602600000000 ] - [ 0.0022658500000000, 0.0007413500000000, -0.0060803300000000 ] - [ 0.0024211300000000, 0.0005162600000000, -0.0058531100000000 ] - [ -0.0028078400000000, -0.0004905400000000, -0.0057402400000000 ] - [ -0.0026039600000000, -0.0006590500000000, -0.0056814600000000 ] - [ 0.0032758500000000, -0.0038771100000000, -0.0036780600000000 ] - [ 0.0026375600000000, -0.0004316400000000, -0.0055078300000000 ] - [ -0.0025866300000000, -0.0000674200000000, -0.0051337500000000 ] - [ -0.0023438400000000, 0.0006511000000000, -0.0056453900000000 ] - [ 0.0002652700000000, 0.0033672300000000, -0.0101341300000000 ] - [ 0.0003313900000000, 0.0035471600000000, -0.0101508300000000 ] - [ -0.0036470200000000, -0.0031428900000000, 0.0004247200000000 ] - [ -0.0034927700000000, -0.0027409900000000, 0.0002923400000000 ] - [ 0.0033218800000000, 0.0026305100000000, 0.0002292900000000 ] - [ 0.0034945100000000, 0.0029034100000000, 0.0002792700000000 ] - [ -0.0036368200000000, 0.0028089300000000, 0.0004569500000000 ] - [ -0.0035220100000000, 0.0028012200000000, 0.0003518100000000 ] - [ 0.0319442600000000, -0.0197268300000000, -0.0066389700000000 ] - [ 0.0020272100000000, 0.0022810600000000, 0.0001529100000000 ] - [ -0.0018569500000000, -0.0022762200000000, 0.0001081500000000 ] - [ -0.0018671200000000, -0.0023290000000000, 0.0001707200000000 ] - [ 0.0018197600000000, -0.0023294700000000, 0.0001851800000000 ] - [ 0.0019327000000000, -0.0022584200000000, 0.0001529800000000 ] - [ -0.0020831200000000, 0.0022889400000000, 0.0001462200000000 ] - [ -0.0020835900000000, 0.0022731400000000, 0.0001487800000000 ] - [ -0.0086239800000000, 0.0052912700000000, -0.0049442500000000 ] - [ -0.0077161100000000, 0.0048402600000000, -0.0051112200000000 ] - [ 0.0077049500000000, -0.0048892400000000, -0.0051460400000000 ] - [ 0.0076355400000000, -0.0051822500000000, -0.0051256500000000 ] - [ -0.0091119300000000, -0.0050992100000000, -0.0059447400000000 ] - [ -0.0076221600000000, -0.0049617900000000, -0.0051600600000000 ] - [ 0.0075457400000000, 0.0048129700000000, -0.0054670500000000 ] - [ 0.0076269700000000, 0.0048793000000000, -0.0051527000000000 ] - [ 0.0020515200000000, 0.0053463700000000, -0.0066226200000000 ] - [ 0.0021103400000000, 0.0053441900000000, -0.0066625200000000 ] - [ -0.0022781800000000, -0.0053809700000000, -0.0066870900000000 ] - [ -0.0022520900000000, -0.0053999700000000, -0.0066794900000000 ] - [ 0.0027091500000000, -0.0053819100000000, -0.0064217000000000 ] - [ 0.0023732300000000, -0.0056964300000000, -0.0068780500000000 ] - [ -0.0018986500000000, 0.0052383900000000, -0.0067846400000000 ] - [ -0.0019653300000000, 0.0052816900000000, -0.0066382900000000 ] - [ -0.0003602600000000, -0.0034294100000000, -0.0101511900000000 ] - [ -0.0003601700000000, -0.0034036200000000, -0.0101869700000000 ] - [ 0.0027910200000000, -0.0017010700000000, 0.0002913600000000 ] - [ 0.0034945800000000, -0.0028282700000000, 0.0003159000000000 ] - [ -0.0004689400000000, 0.0036540300000000, -0.0102018400000000 ] - [ -0.0002995900000000, 0.0033579800000000, -0.0101348100000000 ] - [ -0.0041178100000000, -0.0049874200000000, -0.0104578700000000 ] - [ 0.0003002800000000, -0.0033312700000000, -0.0102685100000000 ] - [ -0.0041359900000000, 0.0057642600000000, 0.0059645000000000 ] - [ -0.0040565700000000, 0.0058267600000000, 0.0059627900000000 ] - [ 0.0038402300000000, -0.0058812000000000, 0.0059870900000000 ] - [ 0.0039540500000000, -0.0058434000000000, 0.0059365000000000 ] - [ -0.0037667700000000, -0.0060138000000000, 0.0058430400000000 ] - [ -0.0038528900000000, -0.0057265600000000, 0.0058883600000000 ] - [ 0.0043010900000000, 0.0055123500000000, 0.0059215400000000 ] - [ 0.0049809300000000, 0.0063988700000000, 0.0056797500000000 ] - [ 0.0073125400000000, -0.0007779300000000, -0.0092785600000000 ] - [ 0.0066793000000000, -0.0023352500000000, -0.0134141600000000 ] - [ -0.0060558000000000, 0.0032346200000000, -0.0127275100000000 ] - [ -0.0064522700000000, 0.0022797100000000, -0.0134356800000000 ] - [ 0.0064325200000000, 0.0022985600000000, -0.0135094400000000 ] - [ 0.0065312100000000, 0.0023575300000000, -0.0134655300000000 ] - [ -0.0067445100000000, -0.0024372400000000, -0.0135287700000000 ] - [ -0.0067067200000000, -0.0022934900000000, -0.0134638800000000 ] - [ -0.0086120700000000, 0.0176007000000000, 0.0056675200000000 ] - [ -0.0085216100000000, 0.0170240900000000, 0.0068079200000000 ] - [ 0.0086855600000000, -0.0164288000000000, 0.0067719000000000 ] - [ 0.0087291300000000, -0.0171554900000000, 0.0069050400000000 ] - [ -0.0086278700000000, -0.0170170200000000, 0.0068165300000000 ] - [ -0.0086205000000000, -0.0170703400000000, 0.0067972300000000 ] - [ 0.0085726500000000, 0.0169935900000000, 0.0068071100000000 ] - [ 0.0084659900000000, 0.0170436500000000, 0.0068320500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0224145500000000, 0.0167248800000000, -0.0066210600000000 ] - [ -0.0029421300000000, -0.0079974500000000, -0.0044241300000000 ] - [ 0.0029548900000000, 0.0078130500000000, -0.0041758500000000 ] - [ 0.0027339000000000, 0.0076260200000000, -0.0043558200000000 ] - [ -0.0027459900000000, 0.0077891400000000, -0.0044010800000000 ] - [ -0.0027444700000000, 0.0077145700000000, -0.0044038500000000 ] - [ 0.0027533600000000, -0.0076468200000000, -0.0044358000000000 ] - [ 0.0028477500000000, -0.0078100600000000, -0.0043996200000000 ] - [ -0.0014129400000000, -0.0439313200000000, -0.0122726300000000 ] - [ -0.0015309500000000, -0.0438959300000000, -0.0125048600000000 ] - [ 0.0017175100000000, 0.0437875000000000, -0.0125010000000000 ] - [ 0.0015197200000000, 0.0437810300000000, -0.0124746700000000 ] - [ -0.0004372900000000, 0.0429299600000000, -0.0109394000000000 ] - [ -0.0014416000000000, 0.0435516100000000, -0.0123898100000000 ] - [ 0.0023540400000000, -0.0445088000000000, -0.0112475100000000 ] - [ 0.0014476500000000, -0.0440835500000000, -0.0125717200000000 ] - [ -0.0058591700000000, -0.0008448500000000, 0.0103726800000000 ] - [ -0.0058505000000000, -0.0011108900000000, 0.0103786200000000 ] - [ 0.0060757200000000, 0.0010900400000000, 0.0106216800000000 ] - [ 0.0057940400000000, 0.0009165200000000, 0.0102663000000000 ] - [ -0.0060791000000000, 0.0008796100000000, 0.0106180900000000 ] - [ -0.0056507800000000, 0.0008520200000000, 0.0102175600000000 ] - [ 0.0056591600000000, -0.0005848500000000, 0.0104166900000000 ] - [ 0.0059528900000000, -0.0015170900000000, 0.0101538900000000 ] - [ 0.0179402100000000, -0.0057766500000000, 0.0035177100000000 ] - [ 0.0175959100000000, -0.0057190500000000, 0.0033110900000000 ] - [ -0.0175930000000000, 0.0057130500000000, 0.0033218000000000 ] - [ -0.0176214500000000, 0.0056097500000000, 0.0033468900000000 ] - [ 0.0164532000000000, 0.0039465000000000, 0.0038579500000000 ] - [ 0.0176290300000000, 0.0055058900000000, 0.0033219900000000 ] - [ -0.0179803800000000, -0.0055118400000000, 0.0036826700000000 ] - [ -0.0176889300000000, -0.0059549500000000, 0.0032981700000000 ] - [ -0.0078346900000000, 0.0036864500000000, 0.0130930800000000 ] - [ -0.0078376200000000, 0.0033968600000000, 0.0130520300000000 ] - [ 0.0050485400000000, 0.0240910100000000, -0.0042746800000000 ] - [ 0.0078670700000000, -0.0037504700000000, 0.0130487400000000 ] - [ -0.0077883300000000, -0.0035096100000000, 0.0131292100000000 ] - [ -0.0078479200000000, -0.0036158000000000, 0.0130682300000000 ] - [ 0.0079330800000000, 0.0036163800000000, 0.0130427700000000 ] - [ 0.0078706600000000, 0.0035269700000000, 0.0130723900000000 ] - [ 0.0092265900000000, 0.0213552000000000, 0.0178745900000000 ] - [ 0.0086866700000000, 0.0217304300000000, 0.0184259000000000 ] - [ -0.0091574100000000, -0.0217349400000000, 0.0178148300000000 ] - [ -0.0090636100000000, -0.0213382800000000, 0.0177081900000000 ] - [ 0.0091676500000000, -0.0215345600000000, 0.0181907700000000 ] - [ 0.0091562300000000, -0.0217542800000000, 0.0180972500000000 ] - [ -0.0090546100000000, 0.0218365600000000, 0.0181630900000000 ] - [ -0.0091216900000000, 0.0215208400000000, 0.0181886700000000 ] - [ 0.0024125300000000, 0.0003748500000000, -0.0058871800000000 ] - [ 0.0026179400000000, 0.0006227600000000, -0.0058395900000000 ] - [ -0.0027343600000000, -0.0005760000000000, -0.0060254100000000 ] - [ -0.0025472400000000, -0.0004071200000000, -0.0057589500000000 ] - [ 0.0029901700000000, -0.0003117300000000, -0.0061680500000000 ] - [ 0.0025090000000000, -0.0001219600000000, -0.0057194900000000 ] - [ 0.0009903700000000, 0.0005099400000000, -0.0085131200000000 ] - [ -0.0024494900000000, 0.0008716400000000, -0.0057187100000000 ] - [ 0.0003694300000000, 0.0034355600000000, -0.0101598600000000 ] - [ 0.0001688900000000, 0.0034374400000000, -0.0101821100000000 ] - [ -0.0034753800000000, -0.0027837500000000, 0.0002670800000000 ] - [ -0.0035538300000000, -0.0027824700000000, 0.0003071700000000 ] - [ 0.0037444800000000, 0.0027835500000000, 0.0002808700000000 ] - [ 0.0034775600000000, 0.0028365900000000, 0.0003095100000000 ] - [ -0.0036068400000000, 0.0026650500000000, 0.0004796700000000 ] - [ -0.0034556800000000, 0.0028855300000000, 0.0003303700000000 ] - [ 0.0240255800000000, -0.0510679200000000, 0.0114434300000000 ] - [ 0.0019649300000000, 0.0024591400000000, 0.0001355300000000 ] - [ -0.0019690700000000, -0.0024097600000000, 0.0002124600000000 ] - [ -0.0019167400000000, -0.0021578900000000, 0.0001884900000000 ] - [ 0.0019159400000000, -0.0022785900000000, 0.0002048900000000 ] - [ 0.0019862000000000, -0.0022782300000000, 0.0001490800000000 ] - [ -0.0019725300000000, 0.0022858600000000, 0.0001457300000000 ] - [ -0.0019570300000000, 0.0022867200000000, 0.0001812100000000 ] - [ -0.0091987700000000, 0.0052978800000000, -0.0047363300000000 ] - [ -0.0075471400000000, 0.0048769100000000, -0.0051844400000000 ] - [ 0.0075389000000000, -0.0048460100000000, -0.0051424300000000 ] - [ 0.0076595800000000, -0.0048197000000000, -0.0051588600000000 ] - [ -0.0073301600000000, -0.0050798500000000, -0.0050445600000000 ] - [ -0.0077377900000000, -0.0047800500000000, -0.0051326900000000 ] - [ 0.0078137000000000, 0.0047052400000000, -0.0050171500000000 ] - [ 0.0076474500000000, 0.0049978700000000, -0.0051346100000000 ] - [ 0.0022348000000000, 0.0052777500000000, -0.0067057300000000 ] - [ 0.0021743700000000, 0.0054131000000000, -0.0066813500000000 ] - [ -0.0021997300000000, -0.0054328200000000, -0.0066821800000000 ] - [ -0.0021929200000000, -0.0053223700000000, -0.0066961000000000 ] - [ 0.0023692300000000, -0.0050265900000000, -0.0069088000000000 ] - [ 0.0015990600000000, -0.0044900700000000, -0.0062867400000000 ] - [ -0.0024020000000000, 0.0054299500000000, -0.0065894200000000 ] - [ -0.0021586400000000, 0.0054277100000000, -0.0066395800000000 ] - [ -0.0001688900000000, -0.0033989900000000, -0.0102684400000000 ] - [ -0.0004149300000000, -0.0034032800000000, -0.0101150800000000 ] - [ 0.0036834700000000, -0.0030466200000000, 0.0004017500000000 ] - [ 0.0035036900000000, -0.0027380900000000, 0.0003227600000000 ] - [ -0.0003819900000000, 0.0032988400000000, -0.0102459600000000 ] - [ -0.0003264400000000, 0.0035123700000000, -0.0101885000000000 ] - [ -0.0009383200000000, -0.0046453600000000, -0.0106123000000000 ] - [ 0.0003827800000000, -0.0032357000000000, -0.0102210700000000 ] - [ -0.0040512100000000, 0.0057476500000000, 0.0059756000000000 ] - [ -0.0040310100000000, 0.0058738300000000, 0.0059544100000000 ] - [ 0.0039708200000000, -0.0058848200000000, 0.0059550000000000 ] - [ 0.0040111600000000, -0.0057667200000000, 0.0059615800000000 ] - [ -0.0039320300000000, -0.0057169500000000, 0.0059833700000000 ] - [ -0.0040642800000000, -0.0058380700000000, 0.0059872600000000 ] - [ 0.0045344400000000, 0.0068300900000000, 0.0072847600000000 ] - [ 0.0042451800000000, 0.0066200700000000, 0.0057317100000000 ] - [ 0.0053221900000000, 0.0004576500000000, -0.0057293000000000 ] - [ 0.0066020900000000, -0.0022324700000000, -0.0135092200000000 ] - [ -0.0067606700000000, 0.0023625000000000, -0.0132085500000000 ] - [ -0.0065233400000000, 0.0024593500000000, -0.0135056900000000 ] - [ 0.0065561000000000, 0.0023231900000000, -0.0134591000000000 ] - [ 0.0065863700000000, 0.0023566700000000, -0.0134654400000000 ] - [ -0.0066005400000000, -0.0023911200000000, -0.0134882400000000 ] - [ -0.0066191900000000, -0.0022350300000000, -0.0134697900000000 ] - [ -0.0086088000000000, 0.0168851100000000, 0.0058033000000000 ] - [ -0.0085871500000000, 0.0172540600000000, 0.0069056100000000 ] - [ 0.0075255800000000, -0.0171719100000000, 0.0059958600000000 ] - [ 0.0086757800000000, -0.0170004000000000, 0.0067847800000000 ] - [ -0.0085979600000000, -0.0170881800000000, 0.0067965800000000 ] - [ -0.0086445700000000, -0.0170552800000000, 0.0068135900000000 ] - [ 0.0086405000000000, 0.0170509800000000, 0.0068012800000000 ] - [ 0.0085199900000000, 0.0170486700000000, 0.0068253400000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0159741300000000, -0.0314095100000000, -0.0022067800000000 ] - [ -0.0026277400000000, -0.0074865700000000, -0.0043762900000000 ] - [ 0.0026140400000000, 0.0076715800000000, -0.0046124100000000 ] - [ 0.0028352000000000, 0.0078557200000000, -0.0044408500000000 ] - [ -0.0028252200000000, 0.0076923300000000, -0.0043967000000000 ] - [ -0.0028244200000000, 0.0077686200000000, -0.0043938900000000 ] - [ 0.0028156900000000, -0.0078397200000000, -0.0043594800000000 ] - [ 0.0027207400000000, -0.0076761800000000, -0.0043980200000000 ] - [ -0.0015856400000000, -0.0437579500000000, -0.0126754700000000 ] - [ -0.0014682100000000, -0.0437935400000000, -0.0124427500000000 ] - [ 0.0012798600000000, 0.0439013800000000, -0.0124473000000000 ] - [ 0.0014789500000000, 0.0439044000000000, -0.0124735800000000 ] - [ -0.0025466800000000, 0.0447411700000000, -0.0139908400000000 ] - [ -0.0015536100000000, 0.0441293300000000, -0.0125562500000000 ] - [ 0.0006246300000000, -0.0431704400000000, -0.0137246800000000 ] - [ 0.0015514400000000, -0.0436060400000000, -0.0123775700000000 ] - [ -0.0056888300000000, -0.0011203600000000, 0.0102626300000000 ] - [ -0.0056988900000000, -0.0008553100000000, 0.0102568600000000 ] - [ 0.0054731000000000, 0.0008741100000000, 0.0100125000000000 ] - [ 0.0057555900000000, 0.0010462600000000, 0.0103679100000000 ] - [ -0.0054746900000000, 0.0010735800000000, 0.0100267900000000 ] - [ -0.0058959700000000, 0.0011107500000000, 0.0104167500000000 ] - [ 0.0058821900000000, -0.0013724500000000, 0.0102099000000000 ] - [ 0.0055927900000000, -0.0004448300000000, 0.0104824800000000 ] - [ 0.0173174300000000, -0.0056238600000000, 0.0031382100000000 ] - [ 0.0176635400000000, -0.0056792500000000, 0.0033446700000000 ] - [ -0.0176668000000000, 0.0056849600000000, 0.0033336000000000 ] - [ -0.0176386700000000, 0.0057847800000000, 0.0033097000000000 ] - [ 0.0187104400000000, 0.0074527800000000, 0.0028727900000000 ] - [ 0.0176304600000000, 0.0058900500000000, 0.0033336300000000 ] - [ -0.0172799900000000, -0.0058765900000000, 0.0029759600000000 ] - [ -0.0175692400000000, -0.0054466500000000, 0.0033571200000000 ] - [ -0.0078377300000000, 0.0034454300000000, 0.0130501600000000 ] - [ -0.0078363000000000, 0.0037345500000000, 0.0130982900000000 ] - [ 0.0107279700000000, -0.0324704500000000, 0.0313302000000000 ] - [ 0.0078092100000000, -0.0033847400000000, 0.0131005700000000 ] - [ -0.0078876300000000, -0.0036264000000000, 0.0130201700000000 ] - [ -0.0078277900000000, -0.0035191800000000, 0.0130815700000000 ] - [ 0.0077431100000000, 0.0035165100000000, 0.0131073100000000 ] - [ 0.0078044800000000, 0.0036053400000000, 0.0130776900000000 ] - [ 0.0090005400000000, 0.0219501300000000, 0.0184156100000000 ] - [ 0.0095275600000000, 0.0215658100000000, 0.0178939300000000 ] - [ -0.0090644200000000, -0.0215829600000000, 0.0184713800000000 ] - [ -0.0091492900000000, -0.0219568200000000, 0.0185704000000000 ] - [ 0.0090590400000000, -0.0217747700000000, 0.0181018600000000 ] - [ 0.0090709400000000, -0.0215567500000000, 0.0181943600000000 ] - [ -0.0091711900000000, 0.0214708300000000, 0.0181306400000000 ] - [ -0.0091059000000000, 0.0217861100000000, 0.0181042100000000 ] - [ 0.0026288500000000, 0.0006811700000000, -0.0056777800000000 ] - [ 0.0024237000000000, 0.0004289000000000, -0.0057247100000000 ] - [ -0.0023138500000000, -0.0004705400000000, -0.0055380700000000 ] - [ -0.0025021100000000, -0.0006366700000000, -0.0058044500000000 ] - [ 0.0020471900000000, -0.0007081100000000, -0.0054142800000000 ] - [ 0.0025334900000000, -0.0009240300000000, -0.0058447600000000 ] - [ -0.0059990200000000, 0.0005051000000000, -0.0030467900000000 ] - [ -0.0025972900000000, 0.0001815000000000, -0.0058448400000000 ] - [ 0.0002638600000000, 0.0033967900000000, -0.0101845100000000 ] - [ 0.0004632300000000, 0.0033925500000000, -0.0101608200000000 ] - [ -0.0035404500000000, -0.0028189200000000, 0.0003598800000000 ] - [ -0.0034610100000000, -0.0028226500000000, 0.0003209800000000 ] - [ 0.0032677000000000, 0.0028168000000000, 0.0003474300000000 ] - [ 0.0035371000000000, 0.0027644200000000, 0.0003186600000000 ] - [ -0.0034087200000000, 0.0029367700000000, 0.0001492300000000 ] - [ -0.0035570000000000, 0.0027169900000000, 0.0002983100000000 ] - [ -0.0191548100000000, 0.0561000200000000, -0.0122627700000000 ] - [ 0.0019701300000000, 0.0020997400000000, 0.0001902600000000 ] - [ -0.0019638000000000, -0.0021521800000000, 0.0001127300000000 ] - [ -0.0020170400000000, -0.0024025500000000, 0.0001372000000000 ] - [ 0.0020179800000000, -0.0022815200000000, 0.0001201100000000 ] - [ 0.0019467200000000, -0.0022824500000000, 0.0001762000000000 ] - [ -0.0019607000000000, 0.0022730500000000, 0.0001801000000000 ] - [ -0.0019774300000000, 0.0022737100000000, 0.0001445300000000 ] - [ -0.0061081100000000, 0.0044968700000000, -0.0055494400000000 ] - [ -0.0077593100000000, 0.0049164000000000, -0.0051015300000000 ] - [ 0.0077672700000000, -0.0049504600000000, -0.0051417500000000 ] - [ 0.0076478800000000, -0.0049736700000000, -0.0051260700000000 ] - [ -0.0079741000000000, -0.0047132100000000, -0.0052373400000000 ] - [ -0.0075713000000000, -0.0050145900000000, -0.0051514900000000 ] - [ 0.0074928400000000, 0.0050901600000000, -0.0052695600000000 ] - [ 0.0076593600000000, 0.0047965500000000, -0.0051513100000000 ] - [ 0.0021341500000000, 0.0054480800000000, -0.0066633600000000 ] - [ 0.0021940400000000, 0.0053124400000000, -0.0066881700000000 ] - [ -0.0021677800000000, -0.0052984600000000, -0.0066874700000000 ] - [ -0.0021748500000000, -0.0054080300000000, -0.0066730400000000 ] - [ 0.0020142700000000, -0.0056616700000000, -0.0064468300000000 ] - [ 0.0027575300000000, -0.0062260900000000, -0.0070756800000000 ] - [ -0.0019680700000000, 0.0052926700000000, -0.0067825500000000 ] - [ -0.0022095800000000, 0.0052999700000000, -0.0067293200000000 ] - [ -0.0004602500000000, -0.0034374600000000, -0.0100773400000000 ] - [ -0.0002186400000000, -0.0034340600000000, -0.0102284900000000 ] - [ 0.0033330300000000, -0.0025663800000000, 0.0002289300000000 ] - [ 0.0035097300000000, -0.0028665000000000, 0.0003061600000000 ] - [ -0.0002521600000000, 0.0035334900000000, -0.0101014600000000 ] - [ -0.0003078100000000, 0.0033221300000000, -0.0101575000000000 ] - [ 0.0015657600000000, -0.0021889300000000, -0.0097326800000000 ] - [ 0.0002497800000000, -0.0036006000000000, -0.0101214900000000 ] - [ -0.0039749000000000, 0.0058929600000000, 0.0059435700000000 ] - [ -0.0039952700000000, 0.0057675400000000, 0.0059647300000000 ] - [ 0.0040554000000000, -0.0057574900000000, 0.0059656600000000 ] - [ 0.0040148700000000, -0.0058755000000000, 0.0059580300000000 ] - [ -0.0040925100000000, -0.0059242000000000, 0.0059377000000000 ] - [ -0.0039661900000000, -0.0058044500000000, 0.0059311700000000 ] - [ 0.0034824900000000, 0.0047929000000000, 0.0046224200000000 ] - [ 0.0037704500000000, 0.0050300300000000, 0.0061900900000000 ] - [ 0.0078232300000000, -0.0050571200000000, -0.0210032200000000 ] - [ 0.0065865600000000, -0.0024321300000000, -0.0134058500000000 ] - [ -0.0064238400000000, 0.0023003200000000, -0.0137202700000000 ] - [ -0.0066665600000000, 0.0022054900000000, -0.0134100900000000 ] - [ 0.0066365500000000, 0.0023415500000000, -0.0134547500000000 ] - [ 0.0066032700000000, 0.0023078000000000, -0.0134506700000000 ] - [ -0.0065881800000000, -0.0022775000000000, -0.0134282300000000 ] - [ -0.0065697800000000, -0.0024320400000000, -0.0134463300000000 ] - [ -0.0085976400000000, 0.0172347500000000, 0.0078141900000000 ] - [ -0.0086181100000000, 0.0168688600000000, 0.0067164100000000 ] - [ 0.0096715300000000, -0.0169543100000000, 0.0076204900000000 ] - [ 0.0085288000000000, -0.0171238400000000, 0.0068361300000000 ] - [ -0.0086075400000000, -0.0170375400000000, 0.0068254800000000 ] - [ -0.0085612600000000, -0.0170708100000000, 0.0068083400000000 ] - [ 0.0085645400000000, 0.0170697700000000, 0.0068192300000000 ] - [ 0.0086854600000000, 0.0170732300000000, 0.0067957200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020554200000000, -0.0084422000000000, -0.0073369600000000 ] - [ -0.0025268700000000, -0.0074634600000000, -0.0041971800000000 ] - [ 0.0027147900000000, 0.0077110200000000, -0.0042910900000000 ] - [ 0.0028234800000000, 0.0078338800000000, -0.0044810700000000 ] - [ -0.0027692200000000, 0.0078619600000000, -0.0042543200000000 ] - [ -0.0028106700000000, 0.0077104700000000, -0.0043500300000000 ] - [ 0.0028441300000000, -0.0076505600000000, -0.0044352500000000 ] - [ 0.0028365000000000, -0.0077480300000000, -0.0044091100000000 ] - [ -0.0014349000000000, -0.0438416700000000, -0.0124842800000000 ] - [ -0.0014951500000000, -0.0438517800000000, -0.0124753800000000 ] - [ 0.0012941300000000, 0.0438446500000000, -0.0125224900000000 ] - [ 0.0015492100000000, 0.0438469400000000, -0.0124727200000000 ] - [ -0.0003778900000000, 0.0434036700000000, -0.0114139400000000 ] - [ -0.0016461900000000, 0.0440860700000000, -0.0125919700000000 ] - [ 0.0023205200000000, -0.0441515700000000, -0.0114593900000000 ] - [ 0.0014554500000000, -0.0439869400000000, -0.0124087500000000 ] - [ -0.0057384700000000, -0.0007967800000000, 0.0103102300000000 ] - [ -0.0057220600000000, -0.0010066900000000, 0.0102830600000000 ] - [ 0.0058159700000000, 0.0009718900000000, 0.0103738000000000 ] - [ 0.0056940300000000, 0.0009629400000000, 0.0103620200000000 ] - [ -0.0056139500000000, 0.0014760300000000, 0.0096618200000000 ] - [ -0.0058452900000000, 0.0010129800000000, 0.0103493200000000 ] - [ 0.0060512000000000, -0.0011022800000000, 0.0102712300000000 ] - [ 0.0058196200000000, -0.0007574400000000, 0.0103505500000000 ] - [ 0.0177152500000000, -0.0056414600000000, 0.0034104800000000 ] - [ 0.0176929400000000, -0.0057173400000000, 0.0033071700000000 ] - [ -0.0176130700000000, 0.0056406400000000, 0.0033431600000000 ] - [ -0.0175935000000000, 0.0057872700000000, 0.0033333800000000 ] - [ 0.0083132000000000, 0.0044216200000000, 0.0076525700000000 ] - [ 0.0176465300000000, 0.0057233000000000, 0.0033585500000000 ] - [ -0.0180800800000000, -0.0063787900000000, 0.0042424300000000 ] - [ -0.0175990200000000, -0.0058448700000000, 0.0033545000000000 ] - [ -0.0079628500000000, 0.0037799700000000, 0.0128663200000000 ] - [ -0.0077663400000000, 0.0035102100000000, 0.0130250000000000 ] - [ 0.0104036700000000, -0.0169263700000000, 0.0192418700000000 ] - [ 0.0079432800000000, -0.0035054100000000, 0.0132062400000000 ] - [ -0.0078022600000000, -0.0035683900000000, 0.0130958100000000 ] - [ -0.0078309400000000, -0.0036045300000000, 0.0130684300000000 ] - [ 0.0078386000000000, 0.0035464200000000, 0.0131031500000000 ] - [ 0.0078221000000000, 0.0035944700000000, 0.0130880900000000 ] - [ 0.0093354100000000, 0.0213165200000000, 0.0178433400000000 ] - [ 0.0094006200000000, 0.0217071800000000, 0.0176652500000000 ] - [ -0.0093453600000000, -0.0214877300000000, 0.0185251100000000 ] - [ -0.0090798700000000, -0.0211887700000000, 0.0181868800000000 ] - [ 0.0090439300000000, -0.0216167000000000, 0.0181569300000000 ] - [ 0.0090709400000000, -0.0216325500000000, 0.0181681900000000 ] - [ -0.0090443200000000, 0.0217082600000000, 0.0182407300000000 ] - [ -0.0090622600000000, 0.0216550800000000, 0.0181331400000000 ] - [ 0.0025648000000000, 0.0004647800000000, -0.0058518300000000 ] - [ 0.0024805200000000, 0.0005994300000000, -0.0057467600000000 ] - [ -0.0025417200000000, -0.0005806900000000, -0.0057432500000000 ] - [ -0.0024314600000000, -0.0005546400000000, -0.0057540700000000 ] - [ 0.0024320300000000, -0.0029892700000000, -0.0037932100000000 ] - [ 0.0024513800000000, -0.0006572600000000, -0.0057300600000000 ] - [ -0.0055523200000000, 0.0000394800000000, -0.0031874900000000 ] - [ -0.0025963200000000, 0.0006297400000000, -0.0060627300000000 ] - [ 0.0003444500000000, 0.0033872400000000, -0.0102295800000000 ] - [ 0.0003457800000000, 0.0034656400000000, -0.0102478000000000 ] - [ -0.0032555600000000, -0.0027848200000000, 0.0002409800000000 ] - [ -0.0034501200000000, -0.0027869000000000, 0.0003365300000000 ] - [ 0.0037404500000000, 0.0030416400000000, 0.0002382700000000 ] - [ 0.0035071000000000, 0.0027537300000000, 0.0003608500000000 ] - [ -0.0035527100000000, 0.0027182200000000, 0.0003090400000000 ] - [ -0.0035641200000000, 0.0027797400000000, 0.0002952200000000 ] - [ 0.0089110200000000, 0.0142828900000000, -0.0230303700000000 ] - [ 0.0019809500000000, 0.0022537200000000, 0.0001333000000000 ] - [ -0.0020258900000000, -0.0023306100000000, 0.0002854100000000 ] - [ -0.0019623000000000, -0.0023058500000000, 0.0001870100000000 ] - [ 0.0019474300000000, -0.0023223100000000, 0.0001731800000000 ] - [ 0.0019798600000000, -0.0022663800000000, 0.0001467400000000 ] - [ -0.0019846700000000, 0.0022985000000000, 0.0001782100000000 ] - [ -0.0019876500000000, 0.0022632100000000, 0.0001782000000000 ] - [ -0.0074671300000000, 0.0048846600000000, -0.0050246900000000 ] - [ -0.0077297700000000, 0.0048953600000000, -0.0051505700000000 ] - [ 0.0076645100000000, -0.0049003000000000, -0.0050772000000000 ] - [ 0.0076663000000000, -0.0050511700000000, -0.0050777500000000 ] - [ -0.0078050500000000, -0.0050532900000000, -0.0059565900000000 ] - [ -0.0075890500000000, -0.0049603300000000, -0.0051803400000000 ] - [ 0.0080036600000000, 0.0047726800000000, -0.0047320200000000 ] - [ 0.0076214900000000, 0.0049024200000000, -0.0051378300000000 ] - [ 0.0022512800000000, 0.0053608800000000, -0.0067499300000000 ] - [ 0.0021793100000000, 0.0053471800000000, -0.0066658800000000 ] - [ -0.0022136100000000, -0.0053561000000000, -0.0066583300000000 ] - [ -0.0021970400000000, -0.0053639800000000, -0.0066647800000000 ] - [ 0.0023649800000000, -0.0050284900000000, -0.0071233100000000 ] - [ 0.0030840900000000, -0.0063494800000000, -0.0071859700000000 ] - [ -0.0022417000000000, 0.0057835300000000, -0.0063977700000000 ] - [ -0.0020458400000000, 0.0051555100000000, -0.0064935100000000 ] - [ -0.0004538900000000, -0.0034931300000000, -0.0101416200000000 ] - [ -0.0004423300000000, -0.0034820400000000, -0.0100853500000000 ] - [ 0.0032166600000000, -0.0017982900000000, 0.0006442700000000 ] - [ 0.0034988700000000, -0.0028233200000000, 0.0003105000000000 ] - [ -0.0002035600000000, 0.0034479600000000, -0.0099741000000000 ] - [ -0.0002837300000000, 0.0033592600000000, -0.0101290500000000 ] - [ 0.0009473000000000, -0.0034442300000000, -0.0109781400000000 ] - [ 0.0002440600000000, -0.0034933800000000, -0.0101274100000000 ] - [ -0.0039957200000000, 0.0058097800000000, 0.0059751200000000 ] - [ -0.0040096000000000, 0.0058359800000000, 0.0059833700000000 ] - [ 0.0040795700000000, -0.0058390300000000, 0.0059608400000000 ] - [ 0.0040046200000000, -0.0058192500000000, 0.0059439100000000 ] - [ -0.0041948800000000, -0.0057124500000000, 0.0062985000000000 ] - [ -0.0039711200000000, -0.0058103700000000, 0.0060276000000000 ] - [ 0.0037558900000000, 0.0057200100000000, 0.0051574600000000 ] - [ 0.0041924200000000, 0.0057314100000000, 0.0059469900000000 ] - [ 0.0037905700000000, 0.0035858300000000, -0.0051259700000000 ] - [ 0.0066080100000000, -0.0023602100000000, -0.0134855800000000 ] - [ -0.0070012600000000, 0.0037499900000000, -0.0126365300000000 ] - [ -0.0065753100000000, 0.0022614500000000, -0.0133923200000000 ] - [ 0.0065858800000000, 0.0023252100000000, -0.0135088200000000 ] - [ 0.0065995300000000, 0.0023514900000000, -0.0134688100000000 ] - [ -0.0066265900000000, -0.0023312900000000, -0.0134888400000000 ] - [ -0.0066105500000000, -0.0023406100000000, -0.0134488300000000 ] - [ -0.0086365200000000, 0.0163443800000000, 0.0071438100000000 ] - [ -0.0086105700000000, 0.0171056300000000, 0.0067596500000000 ] - [ 0.0094495800000000, -0.0175955800000000, 0.0074491200000000 ] - [ 0.0086141600000000, -0.0169936700000000, 0.0068310900000000 ] - [ -0.0085082000000000, -0.0170065700000000, 0.0067461000000000 ] - [ -0.0085962800000000, -0.0170470900000000, 0.0067870300000000 ] - [ 0.0085817600000000, 0.0170444300000000, 0.0068264600000000 ] - [ 0.0085943300000000, 0.0170782600000000, 0.0067954000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0034370100000000, -0.0071687300000000, -0.0013895000000000 ] - [ -0.0030395000000000, -0.0080182400000000, -0.0046002500000000 ] - [ 0.0028541400000000, 0.0077760900000000, -0.0045053100000000 ] - [ 0.0027445000000000, 0.0076492900000000, -0.0043158200000000 ] - [ -0.0027987400000000, 0.0076221400000000, -0.0045415100000000 ] - [ -0.0027571800000000, 0.0077725900000000, -0.0044474000000000 ] - [ 0.0027229700000000, -0.0078356100000000, -0.0043614000000000 ] - [ 0.0027321800000000, -0.0077371100000000, -0.0043884600000000 ] - [ -0.0015599600000000, -0.0438443600000000, -0.0124635500000000 ] - [ -0.0015030000000000, -0.0438352500000000, -0.0124716900000000 ] - [ 0.0017031900000000, 0.0438427800000000, -0.0124244400000000 ] - [ 0.0014495400000000, 0.0438390200000000, -0.0124746300000000 ] - [ -0.0026168400000000, 0.0442827800000000, -0.0135311700000000 ] - [ -0.0013515300000000, 0.0435956200000000, -0.0123539900000000 ] - [ 0.0006519500000000, -0.0435469300000000, -0.0135031000000000 ] - [ 0.0015419100000000, -0.0437080700000000, -0.0125377500000000 ] - [ -0.0058034300000000, -0.0011671800000000, 0.0103261700000000 ] - [ -0.0058241800000000, -0.0009607700000000, 0.0103504200000000 ] - [ 0.0057337400000000, 0.0009945500000000, 0.0102615700000000 ] - [ 0.0058534900000000, 0.0010001400000000, 0.0102711300000000 ] - [ -0.0059281000000000, 0.0004986600000000, 0.0109583200000000 ] - [ -0.0057007600000000, 0.0009511700000000, 0.0102831300000000 ] - [ 0.0054928800000000, -0.0008597800000000, 0.0103564300000000 ] - [ 0.0057249500000000, -0.0012042800000000, 0.0102831700000000 ] - [ 0.0175439700000000, -0.0057522100000000, 0.0032469200000000 ] - [ 0.0175652400000000, -0.0056775300000000, 0.0033513000000000 ] - [ -0.0176464000000000, 0.0057533100000000, 0.0033145600000000 ] - [ -0.0176637000000000, 0.0056072400000000, 0.0033246500000000 ] - [ 0.0273046100000000, 0.0069914800000000, -0.0011171200000000 ] - [ 0.0176126500000000, 0.0056686900000000, 0.0032987800000000 ] - [ -0.0171877700000000, -0.0050258000000000, 0.0024426000000000 ] - [ -0.0176588800000000, -0.0055535500000000, 0.0033026700000000 ] - [ -0.0077153300000000, 0.0033565900000000, 0.0132681300000000 ] - [ -0.0079124900000000, 0.0036235100000000, 0.0131219400000000 ] - [ 0.0052882700000000, 0.0093893200000000, 0.0070239000000000 ] - [ 0.0077365200000000, -0.0036316200000000, 0.0129418800000000 ] - [ -0.0078750200000000, -0.0035674400000000, 0.0130510100000000 ] - [ -0.0078470500000000, -0.0035312900000000, 0.0130785300000000 ] - [ 0.0078417500000000, 0.0035884200000000, 0.0130448200000000 ] - [ 0.0078578900000000, 0.0035402400000000, 0.0130596500000000 ] - [ 0.0088946500000000, 0.0219829200000000, 0.0184494500000000 ] - [ 0.0088155900000000, 0.0215933000000000, 0.0186451500000000 ] - [ -0.0088837900000000, -0.0218233400000000, 0.0177673000000000 ] - [ -0.0091481600000000, -0.0221108700000000, 0.0181110900000000 ] - [ 0.0091816400000000, -0.0216876700000000, 0.0181371700000000 ] - [ 0.0091574000000000, -0.0216741300000000, 0.0181253900000000 ] - [ -0.0091835900000000, 0.0215959800000000, 0.0180514400000000 ] - [ -0.0091654100000000, 0.0216490000000000, 0.0181608300000000 ] - [ 0.0024730400000000, 0.0005897800000000, -0.0057106600000000 ] - [ 0.0025610900000000, 0.0004544400000000, -0.0058173100000000 ] - [ -0.0025070300000000, -0.0004656700000000, -0.0058215600000000 ] - [ -0.0026179000000000, -0.0004902300000000, -0.0058090100000000 ] - [ 0.0026334000000000, 0.0019293500000000, -0.0077721300000000 ] - [ 0.0025938800000000, -0.0003884100000000, -0.0058354900000000 ] - [ 0.0005275400000000, 0.0009735800000000, -0.0083811700000000 ] - [ -0.0024503700000000, 0.0004269000000000, -0.0055027200000000 ] - [ 0.0002871500000000, 0.0034459500000000, -0.0101128600000000 ] - [ 0.0002853000000000, 0.0033682600000000, -0.0100943900000000 ] - [ -0.0037550600000000, -0.0028161600000000, 0.0003874400000000 ] - [ -0.0035647700000000, -0.0028189000000000, 0.0002927000000000 ] - [ 0.0032719400000000, 0.0025593000000000, 0.0003914300000000 ] - [ 0.0035083800000000, 0.0028521400000000, 0.0002682900000000 ] - [ -0.0034645500000000, 0.0028850000000000, 0.0003190700000000 ] - [ -0.0034503200000000, 0.0028245800000000, 0.0003336100000000 ] - [ -0.0053341200000000, -0.0094222400000000, 0.0228784100000000 ] - [ 0.0019542000000000, 0.0023040200000000, 0.0001965700000000 ] - [ -0.0019088100000000, -0.0022292500000000, 0.0000442900000000 ] - [ -0.0019707000000000, -0.0022531000000000, 0.0001418100000000 ] - [ 0.0019862600000000, -0.0022358800000000, 0.0001560700000000 ] - [ 0.0019544400000000, -0.0022915200000000, 0.0001819100000000 ] - [ -0.0019487900000000, 0.0022606300000000, 0.0001514500000000 ] - [ -0.0019470500000000, 0.0022958500000000, 0.0001515200000000 ] - [ -0.0078357800000000, 0.0049060600000000, -0.0052652700000000 ] - [ -0.0075796400000000, 0.0048950100000000, -0.0051351200000000 ] - [ 0.0076455900000000, -0.0048919900000000, -0.0052054700000000 ] - [ 0.0076435400000000, -0.0047418400000000, -0.0052054100000000 ] - [ -0.0075074900000000, -0.0047398800000000, -0.0043345700000000 ] - [ -0.0077211300000000, -0.0048300400000000, -0.0051030800000000 ] - [ 0.0073039800000000, 0.0050211200000000, -0.0055618500000000 ] - [ 0.0076872100000000, 0.0048892900000000, -0.0051476600000000 ] - [ 0.0021189300000000, 0.0053640000000000, -0.0066174500000000 ] - [ 0.0021914900000000, 0.0053780800000000, -0.0067015300000000 ] - [ -0.0021560300000000, -0.0053718000000000, -0.0067084500000000 ] - [ -0.0021732500000000, -0.0053645200000000, -0.0067025300000000 ] - [ 0.0020114700000000, -0.0056938200000000, -0.0062426300000000 ] - [ 0.0012846700000000, -0.0043732200000000, -0.0061792400000000 ] - [ -0.0021280400000000, 0.0049336000000000, -0.0069716700000000 ] - [ -0.0023235300000000, 0.0055712500000000, -0.0068731000000000 ] - [ -0.0001716500000000, -0.0033423900000000, -0.0102025000000000 ] - [ -0.0001887100000000, -0.0033550000000000, -0.0102571700000000 ] - [ 0.0037929100000000, -0.0038043600000000, -0.0000193200000000 ] - [ 0.0035166700000000, -0.0027821300000000, 0.0003187200000000 ] - [ -0.0004233800000000, 0.0033849400000000, -0.0103651000000000 ] - [ -0.0003466700000000, 0.0034761500000000, -0.0102150100000000 ] - [ -0.0003118100000000, -0.0033833400000000, -0.0093475900000000 ] - [ 0.0003857500000000, -0.0033427800000000, -0.0102129200000000 ] - [ -0.0040317400000000, 0.0058333300000000, 0.0059383500000000 ] - [ -0.0040177000000000, 0.0058078000000000, 0.0059301100000000 ] - [ 0.0039477300000000, -0.0058046300000000, 0.0059525500000000 ] - [ 0.0040226100000000, -0.0058236200000000, 0.0059696000000000 ] - [ -0.0038327100000000, -0.0059256700000000, 0.0056217800000000 ] - [ -0.0040580900000000, -0.0058322600000000, 0.0058859900000000 ] - [ 0.0042754900000000, 0.0059207000000000, 0.0067655300000000 ] - [ 0.0038371200000000, 0.0059161900000000, 0.0059719600000000 ] - [ 0.0092723400000000, -0.0079404300000000, -0.0214387300000000 ] - [ 0.0065841100000000, -0.0023042200000000, -0.0134275100000000 ] - [ -0.0061810700000000, 0.0009046300000000, -0.0142813000000000 ] - [ -0.0066159100000000, 0.0024058900000000, -0.0135207700000000 ] - [ 0.0066090400000000, 0.0023404400000000, -0.0134025500000000 ] - [ 0.0065923900000000, 0.0023145800000000, -0.0134439000000000 ] - [ -0.0065648900000000, -0.0023362200000000, -0.0134236100000000 ] - [ -0.0065807200000000, -0.0023266700000000, -0.0134639000000000 ] - [ -0.0085626200000000, 0.0177756000000000, 0.0064755800000000 ] - [ -0.0085968400000000, 0.0170276200000000, 0.0068583800000000 ] - [ 0.0077538600000000, -0.0165477300000000, 0.0061647600000000 ] - [ 0.0085914200000000, -0.0171347600000000, 0.0067863700000000 ] - [ -0.0086991100000000, -0.0171255000000000, 0.0068731900000000 ] - [ -0.0086099600000000, -0.0170839600000000, 0.0068314000000000 ] - [ 0.0086233900000000, 0.0170839100000000, 0.0067909700000000 ] - [ 0.0086117500000000, 0.0170510600000000, 0.0068220000000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0238867800000000, -0.0142865100000000, -0.0136596100000000 ] - [ -0.0027376700000000, -0.0077860200000000, -0.0043751000000000 ] - [ 0.0027407600000000, 0.0077896200000000, -0.0043795300000000 ] - [ 0.0026590900000000, 0.0076803400000000, -0.0044309300000000 ] - [ -0.0033552000000000, 0.0076331400000000, -0.0044726000000000 ] - [ -0.0028404900000000, 0.0077532200000000, -0.0044120700000000 ] - [ 0.0028117400000000, -0.0077912900000000, -0.0043444600000000 ] - [ 0.0028354800000000, -0.0074645100000000, -0.0043224100000000 ] - [ 0.0072321600000000, -0.0438381800000000, -0.0240192700000000 ] - [ -0.0014796400000000, -0.0437911100000000, -0.0125164600000000 ] - [ 0.0014345500000000, 0.0437884200000000, -0.0125048800000000 ] - [ 0.0011198100000000, 0.0439980200000000, -0.0125300900000000 ] - [ -0.0019943200000000, 0.0438575300000000, -0.0126924200000000 ] - [ -0.0015722600000000, 0.0438494800000000, -0.0124823700000000 ] - [ 0.0015963700000000, -0.0434604800000000, -0.0121723200000000 ] - [ 0.0014554300000000, -0.0441087100000000, -0.0123600000000000 ] - [ -0.0054293300000000, -0.0012822900000000, 0.0101566300000000 ] - [ -0.0056292700000000, -0.0009949000000000, 0.0102893600000000 ] - [ 0.0055601100000000, 0.0009517900000000, 0.0102859500000000 ] - [ 0.0054806000000000, 0.0010018400000000, 0.0102758300000000 ] - [ -0.0060476600000000, 0.0009251800000000, 0.0104109600000000 ] - [ -0.0058864800000000, 0.0009793000000000, 0.0103636100000000 ] - [ 0.0060684800000000, -0.0009576500000000, 0.0103242900000000 ] - [ 0.0041805500000000, 0.0011508000000000, 0.0120271300000000 ] - [ 0.0190541200000000, -0.0075158500000000, 0.0074415500000000 ] - [ 0.0176869400000000, -0.0056903100000000, 0.0033108800000000 ] - [ -0.0177086800000000, 0.0056642300000000, 0.0033748300000000 ] - [ -0.0177780100000000, 0.0057179700000000, 0.0033670100000000 ] - [ 0.0170553800000000, 0.0059787600000000, 0.0035224400000000 ] - [ 0.0175842600000000, 0.0056506100000000, 0.0033336900000000 ] - [ -0.0173301200000000, -0.0060846300000000, 0.0035884900000000 ] - [ -0.0176665600000000, -0.0058626000000000, 0.0031445600000000 ] - [ -0.0081296900000000, 0.0035670200000000, 0.0133629900000000 ] - [ -0.0078893600000000, 0.0035705100000000, 0.0130670100000000 ] - [ 0.0077976200000000, -0.0035559400000000, 0.0131244100000000 ] - [ 0.0074105600000000, -0.0038552900000000, 0.0128182500000000 ] - [ -0.0081107600000000, -0.0039431600000000, 0.0130328700000000 ] - [ -0.0077900900000000, -0.0035455500000000, 0.0131003300000000 ] - [ 0.0075125100000000, 0.0032879700000000, 0.0131258800000000 ] - [ 0.0075260400000000, 0.0037352000000000, 0.0131397700000000 ] - [ 0.0093576200000000, 0.0220556900000000, 0.0185004100000000 ] - [ 0.0091582100000000, 0.0216330500000000, 0.0181014700000000 ] - [ -0.0091892000000000, -0.0216475100000000, 0.0181680900000000 ] - [ -0.0094597600000000, -0.0217411400000000, 0.0182352000000000 ] - [ 0.0089268700000000, -0.0216410200000000, 0.0180814200000000 ] - [ 0.0090214000000000, -0.0215979500000000, 0.0182118100000000 ] - [ -0.0090917000000000, 0.0218717900000000, 0.0187726000000000 ] - [ -0.0090607900000000, 0.0217902800000000, 0.0181988500000000 ] - [ 0.0022015100000000, 0.0027270700000000, -0.0041717600000000 ] - [ 0.0024279200000000, 0.0004913500000000, -0.0056236700000000 ] - [ -0.0022044900000000, -0.0004873300000000, -0.0059183800000000 ] - [ -0.0021110100000000, -0.0005160300000000, -0.0058617500000000 ] - [ 0.0029156100000000, -0.0004948700000000, -0.0059652300000000 ] - [ 0.0026292000000000, -0.0005176900000000, -0.0058417800000000 ] - [ -0.0027328400000000, 0.0004988600000000, -0.0056719600000000 ] - [ -0.0018526900000000, 0.0017241400000000, -0.0048091100000000 ] - [ 0.0005785200000000, 0.0033755800000000, -0.0101518600000000 ] - [ 0.0003706500000000, 0.0033941700000000, -0.0101651000000000 ] - [ -0.0033470000000000, -0.0027133700000000, 0.0003161800000000 ] - [ -0.0034535800000000, -0.0028055300000000, 0.0003175100000000 ] - [ 0.0034052400000000, 0.0028194600000000, 0.0003363300000000 ] - [ 0.0029826200000000, 0.0026288800000000, 0.0006052200000000 ] - [ -0.0050446900000000, 0.0032637600000000, -0.0002642700000000 ] - [ -0.0035684300000000, 0.0027909300000000, 0.0003469600000000 ] - [ 0.0029407000000000, 0.0007387000000000, 0.0003446800000000 ] - [ 0.0020276800000000, 0.0023855200000000, 0.0000863800000000 ] - [ -0.0020153900000000, -0.0023951900000000, 0.0001521500000000 ] - [ -0.0019464500000000, -0.0022746300000000, 0.0001500000000000 ] - [ 0.0034230300000000, -0.0026030200000000, 0.0000149800000000 ] - [ 0.0019334600000000, -0.0021968000000000, 0.0002265800000000 ] - [ -0.0019377400000000, 0.0022856200000000, 0.0001938000000000 ] - [ -0.0018573700000000, 0.0021205700000000, -0.0001888300000000 ] - [ -0.0505609000000000, 0.0051066300000000, 0.0087144900000000 ] - [ -0.0077746300000000, 0.0049056600000000, -0.0051538700000000 ] - [ 0.0077274400000000, -0.0048986800000000, -0.0051320800000000 ] - [ 0.0077733300000000, -0.0048548400000000, -0.0051105600000000 ] - [ -0.0073914700000000, -0.0048673200000000, -0.0051689700000000 ] - [ -0.0075747800000000, -0.0049121800000000, -0.0051455700000000 ] - [ 0.0074967300000000, 0.0049648500000000, -0.0051801200000000 ] - [ 0.0074971200000000, 0.0049032900000000, -0.0051946100000000 ] - [ 0.0090632800000000, 0.0138630200000000, -0.0067104500000000 ] - [ 0.0021396100000000, 0.0053088100000000, -0.0067150100000000 ] - [ -0.0020780000000000, -0.0052697000000000, -0.0066188000000000 ] - [ -0.0021092800000000, -0.0054353100000000, -0.0066172300000000 ] - [ 0.0026087800000000, -0.0052935600000000, -0.0065631300000000 ] - [ 0.0022452200000000, -0.0054088000000000, -0.0067113700000000 ] - [ -0.0021602100000000, 0.0052879900000000, -0.0067398700000000 ] - [ -0.0021762900000000, 0.0053969100000000, -0.0066685900000000 ] - [ -0.0003768000000000, -0.0033564900000000, -0.0101751400000000 ] - [ -0.0006064700000000, -0.0035624500000000, -0.0103079800000000 ] - [ 0.0036088100000000, -0.0029014400000000, 0.0003037900000000 ] - [ 0.0035907100000000, -0.0028700700000000, 0.0002865000000000 ] - [ -0.0001896000000000, 0.0033531200000000, -0.0101405600000000 ] - [ -0.0002278500000000, 0.0034578200000000, -0.0101708800000000 ] - [ -0.0010137300000000, -0.0073458500000000, -0.0109828100000000 ] - [ 0.0001864100000000, -0.0031861600000000, -0.0105303800000000 ] - [ -0.0036349800000000, 0.0065814300000000, 0.0054609000000000 ] - [ -0.0039283500000000, 0.0057193000000000, 0.0059385500000000 ] - [ 0.0040607700000000, -0.0057566300000000, 0.0060462800000000 ] - [ 0.0040683100000000, -0.0059046600000000, 0.0060070300000000 ] - [ -0.0039172200000000, -0.0056994000000000, 0.0059558400000000 ] - [ -0.0040215700000000, -0.0058257300000000, 0.0059427900000000 ] - [ 0.0040476600000000, 0.0057544800000000, 0.0059746500000000 ] - [ 0.0048948700000000, 0.0069319500000000, 0.0053674700000000 ] - [ 0.0071304500000000, -0.0027428400000000, -0.0124183200000000 ] - [ 0.0066153600000000, -0.0023113100000000, -0.0134567900000000 ] - [ -0.0065436600000000, 0.0022527500000000, -0.0135347400000000 ] - [ -0.0065103000000000, 0.0024025000000000, -0.0135268800000000 ] - [ 0.0072151600000000, 0.0022861500000000, -0.0135480700000000 ] - [ 0.0065917900000000, 0.0023278100000000, -0.0134428100000000 ] - [ -0.0065935900000000, -0.0023107400000000, -0.0134511800000000 ] - [ -0.0062350200000000, -0.0034397600000000, -0.0130129800000000 ] - [ -0.0085424500000000, 0.0171007800000000, 0.0054353700000000 ] - [ -0.0086278100000000, 0.0170974300000000, 0.0067695100000000 ] - [ 0.0086844900000000, -0.0170641000000000, 0.0068137600000000 ] - [ 0.0088276000000000, -0.0170404500000000, 0.0068982000000000 ] - [ -0.0084363100000000, -0.0170618800000000, 0.0068625400000000 ] - [ -0.0085460300000000, -0.0170707400000000, 0.0068244000000000 ] - [ 0.0084910700000000, 0.0172697000000000, 0.0067851100000000 ] - [ 0.0084714700000000, 0.0164394500000000, 0.0067014800000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0282275600000000, -0.0016908200000000, 0.0043957100000000 ] - [ -0.0028323700000000, -0.0076980400000000, -0.0044229300000000 ] - [ 0.0028290100000000, 0.0076933300000000, -0.0044182400000000 ] - [ 0.0029101100000000, 0.0078030900000000, -0.0043664900000000 ] - [ -0.0022080200000000, 0.0078520900000000, -0.0043249300000000 ] - [ -0.0027298200000000, 0.0077308100000000, -0.0043851600000000 ] - [ 0.0027575300000000, -0.0076917600000000, -0.0044549900000000 ] - [ 0.0027323200000000, -0.0080194500000000, -0.0044745000000000 ] - [ -0.0104090300000000, -0.0438968500000000, -0.0005236900000000 ] - [ -0.0015198000000000, -0.0438970800000000, -0.0124324300000000 ] - [ 0.0015633300000000, 0.0438998300000000, -0.0124434500000000 ] - [ 0.0018776400000000, 0.0436908800000000, -0.0124185300000000 ] - [ -0.0010020900000000, 0.0438299300000000, -0.0122539100000000 ] - [ -0.0014259900000000, 0.0438389000000000, -0.0124663100000000 ] - [ 0.0014012800000000, -0.0442264600000000, -0.0127724400000000 ] - [ 0.0015433200000000, -0.0435762200000000, -0.0125886000000000 ] - [ -0.0061223100000000, -0.0006822500000000, 0.0104766500000000 ] - [ -0.0059198200000000, -0.0009696500000000, 0.0103450600000000 ] - [ 0.0059891400000000, 0.0010123700000000, 0.0103495700000000 ] - [ 0.0060681000000000, 0.0009618700000000, 0.0103591200000000 ] - [ -0.0055021900000000, 0.0010393800000000, 0.0102231300000000 ] - [ -0.0056626600000000, 0.0009841300000000, 0.0102713100000000 ] - [ 0.0054762500000000, -0.0010075900000000, 0.0103099100000000 ] - [ 0.0073224300000000, -0.0031350800000000, 0.0086055800000000 ] - [ 0.0161580700000000, -0.0038163400000000, -0.0009752600000000 ] - [ 0.0175712900000000, -0.0057090100000000, 0.0033448300000000 ] - [ -0.0175512400000000, 0.0057354600000000, 0.0032792900000000 ] - [ -0.0174845600000000, 0.0056837800000000, 0.0032889700000000 ] - [ 0.0182093600000000, 0.0054168000000000, 0.0031299300000000 ] - [ 0.0176745200000000, 0.0057472300000000, 0.0033212200000000 ] - [ -0.0179240100000000, -0.0053204800000000, 0.0030737400000000 ] - [ -0.0175928100000000, -0.0055391200000000, 0.0035088200000000 ] - [ -0.0075473400000000, 0.0035654000000000, 0.0127868800000000 ] - [ -0.0077866000000000, 0.0035627900000000, 0.0130824600000000 ] - [ 0.0078754400000000, -0.0035760000000000, 0.0130241500000000 ] - [ 0.0082631000000000, -0.0032780100000000, 0.0133318900000000 ] - [ -0.0075647100000000, -0.0031905400000000, 0.0131164100000000 ] - [ -0.0078850600000000, -0.0035878700000000, 0.0130495400000000 ] - [ 0.0081640500000000, 0.0038484500000000, 0.0130245100000000 ] - [ 0.0081476200000000, 0.0033990600000000, 0.0130082300000000 ] - [ 0.0088707900000000, 0.0212589800000000, 0.0178054000000000 ] - [ 0.0090678200000000, 0.0216760200000000, 0.0181892700000000 ] - [ -0.0090378200000000, -0.0216621600000000, 0.0181232700000000 ] - [ -0.0087643000000000, -0.0215670100000000, 0.0180549200000000 ] - [ 0.0093009100000000, -0.0216706100000000, 0.0182084200000000 ] - [ 0.0092049500000000, -0.0217120900000000, 0.0180784000000000 ] - [ -0.0091226800000000, 0.0214374700000000, 0.0175151700000000 ] - [ -0.0091673800000000, 0.0215187700000000, 0.0180922600000000 ] - [ 0.0028375800000000, -0.0016790500000000, -0.0074033400000000 ] - [ 0.0026117800000000, 0.0005629500000000, -0.0059423500000000 ] - [ -0.0028513800000000, -0.0005595100000000, -0.0056436200000000 ] - [ -0.0029467100000000, -0.0005321900000000, -0.0056992400000000 ] - [ 0.0021263600000000, -0.0005525800000000, -0.0055979800000000 ] - [ 0.0024123000000000, -0.0005287600000000, -0.0057241000000000 ] - [ -0.0023121100000000, 0.0005549300000000, -0.0058885400000000 ] - [ -0.0031872900000000, -0.0006593600000000, -0.0067471400000000 ] - [ 0.0000530200000000, 0.0034578900000000, -0.0101936600000000 ] - [ 0.0002627700000000, 0.0034377000000000, -0.0101792700000000 ] - [ -0.0036673400000000, -0.0028903100000000, 0.0003113600000000 ] - [ -0.0035613000000000, -0.0027982000000000, 0.0003104200000000 ] - [ 0.0036077500000000, 0.0027831100000000, 0.0002909200000000 ] - [ 0.0040347100000000, 0.0029718200000000, 0.0000198600000000 ] - [ -0.0019737000000000, 0.0023453900000000, 0.0008830100000000 ] - [ -0.0034475800000000, 0.0028112500000000, 0.0002804100000000 ] - [ 0.0009916100000000, 0.0038298200000000, -0.0000213000000000 ] - [ 0.0019053500000000, 0.0021741000000000, 0.0002387900000000 ] - [ -0.0019198100000000, -0.0021661200000000, 0.0001735800000000 ] - [ -0.0019885500000000, -0.0022861000000000, 0.0001753400000000 ] - [ 0.0005025700000000, -0.0019565800000000, 0.0003146300000000 ] - [ 0.0019989300000000, -0.0023630400000000, 0.0000970100000000 ] - [ -0.0019964700000000, 0.0022745400000000, 0.0001309400000000 ] - [ -0.0020776300000000, 0.0024418000000000, 0.0005138000000000 ] - [ 0.0346731700000000, 0.0055372300000000, -0.0187665400000000 ] - [ -0.0075320800000000, 0.0048886000000000, -0.0051314400000000 ] - [ 0.0075787500000000, -0.0048970000000000, -0.0051522400000000 ] - [ 0.0075332400000000, -0.0049411000000000, -0.0051746300000000 ] - [ -0.0079184200000000, -0.0049288300000000, -0.0051159200000000 ] - [ -0.0077334800000000, -0.0048832400000000, -0.0051392800000000 ] - [ 0.0078091800000000, 0.0048295600000000, -0.0051051800000000 ] - [ 0.0078097300000000, 0.0048911300000000, -0.0050918900000000 ] - [ -0.0049457600000000, -0.0034695000000000, -0.0066293300000000 ] - [ 0.0022290600000000, 0.0054177200000000, -0.0066546600000000 ] - [ -0.0022899800000000, -0.0054600300000000, -0.0067503000000000 ] - [ -0.0022593600000000, -0.0052945700000000, -0.0067524000000000 ] - [ 0.0017555000000000, -0.0054360700000000, -0.0068074300000000 ] - [ 0.0021221400000000, -0.0053209300000000, -0.0066581300000000 ] - [ -0.0022087300000000, 0.0054381500000000, -0.0066300100000000 ] - [ -0.0021926200000000, 0.0053310300000000, -0.0067017000000000 ] - [ -0.0002568200000000, -0.0034800800000000, -0.0101693200000000 ] - [ -0.0000282400000000, -0.0032748100000000, -0.0100357700000000 ] - [ 0.0034047000000000, -0.0027008600000000, 0.0003238100000000 ] - [ 0.0034227400000000, -0.0027331800000000, 0.0003412000000000 ] - [ -0.0004454600000000, 0.0034815500000000, -0.0102046200000000 ] - [ -0.0004067000000000, 0.0033769800000000, -0.0101747700000000 ] - [ 0.0016240600000000, 0.0004878500000000, -0.0093735900000000 ] - [ 0.0004454900000000, -0.0036504100000000, -0.0098127200000000 ] - [ -0.0043954200000000, 0.0050579400000000, 0.0064603800000000 ] - [ -0.0040984800000000, 0.0059230000000000, 0.0059810100000000 ] - [ 0.0039649400000000, -0.0058846000000000, 0.0058738700000000 ] - [ 0.0039560200000000, -0.0057356100000000, 0.0059125900000000 ] - [ -0.0041093200000000, -0.0059410300000000, 0.0059640600000000 ] - [ -0.0040059200000000, -0.0058154300000000, 0.0059772100000000 ] - [ 0.0039774200000000, 0.0058874300000000, 0.0059445500000000 ] - [ 0.0031323800000000, 0.0047078700000000, 0.0065478800000000 ] - [ 0.0060548300000000, -0.0019288300000000, -0.0144883400000000 ] - [ 0.0065732000000000, -0.0023555800000000, -0.0134599100000000 ] - [ -0.0066462500000000, 0.0024134200000000, -0.0133825400000000 ] - [ -0.0066810400000000, 0.0022631100000000, -0.0133881000000000 ] - [ 0.0059664200000000, 0.0023814700000000, -0.0133606100000000 ] - [ 0.0065971300000000, 0.0023378900000000, -0.0134739600000000 ] - [ -0.0065957900000000, -0.0023566300000000, -0.0134662900000000 ] - [ -0.0069555300000000, -0.0012230500000000, -0.0139048200000000 ] - [ -0.0086647700000000, 0.0170234900000000, 0.0081837100000000 ] - [ -0.0085787000000000, 0.0170257000000000, 0.0068523600000000 ] - [ 0.0085191200000000, -0.0170590200000000, 0.0068079400000000 ] - [ 0.0083774500000000, -0.0170824400000000, 0.0067237800000000 ] - [ -0.0087711700000000, -0.0170632200000000, 0.0067583600000000 ] - [ -0.0086604800000000, -0.0170535400000000, 0.0067976000000000 ] - [ 0.0087132900000000, 0.0168518200000000, 0.0068367400000000 ] - [ 0.0087375000000000, 0.0176768000000000, 0.0069177600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0093702500000000, -0.0087692800000000, -0.0018979400000000 ] - [ -0.0028952600000000, -0.0079459900000000, -0.0042783100000000 ] - [ 0.0028007100000000, 0.0076565000000000, -0.0044175400000000 ] - [ 0.0026047300000000, 0.0078198900000000, -0.0044301900000000 ] - [ -0.0029296900000000, 0.0077564100000000, -0.0044533800000000 ] - [ -0.0027173300000000, 0.0076276100000000, -0.0043929300000000 ] - [ 0.0027842100000000, -0.0078791300000000, -0.0042813900000000 ] - [ 0.0029152300000000, -0.0075349600000000, -0.0044472600000000 ] - [ -0.0006914700000000, -0.0459362900000000, -0.0119200800000000 ] - [ -0.0014049000000000, -0.0439223600000000, -0.0124787000000000 ] - [ 0.0015105100000000, 0.0437807300000000, -0.0124526800000000 ] - [ 0.0015975000000000, 0.0439096200000000, -0.0124864800000000 ] - [ -0.0012642900000000, 0.0438329100000000, -0.0122998000000000 ] - [ -0.0015571600000000, 0.0437545100000000, -0.0124743300000000 ] - [ 0.0016214500000000, -0.0442595900000000, -0.0128493200000000 ] - [ 0.0013299300000000, -0.0436576900000000, -0.0121341000000000 ] - [ -0.0057129800000000, -0.0007580900000000, 0.0103335800000000 ] - [ -0.0057764800000000, -0.0010957000000000, 0.0103540900000000 ] - [ 0.0057059000000000, 0.0009399400000000, 0.0103186200000000 ] - [ 0.0058525100000000, 0.0010427200000000, 0.0102800500000000 ] - [ -0.0057044600000000, 0.0010621500000000, 0.0102353700000000 ] - [ -0.0058124700000000, 0.0009220500000000, 0.0103177000000000 ] - [ 0.0057172900000000, -0.0003418700000000, 0.0100956000000000 ] - [ 0.0070460900000000, 0.0160867500000000, 0.0140983200000000 ] - [ 0.0148482400000000, -0.0048909900000000, 0.0009964700000000 ] - [ 0.0176665200000000, -0.0058304400000000, 0.0033357400000000 ] - [ -0.0176370400000000, 0.0055646000000000, 0.0034110100000000 ] - [ -0.0176971100000000, 0.0059056100000000, 0.0032731900000000 ] - [ 0.0177438000000000, 0.0056289300000000, 0.0031581600000000 ] - [ 0.0175760300000000, 0.0056938800000000, 0.0033289700000000 ] - [ -0.0179495700000000, -0.0052183100000000, 0.0028121500000000 ] - [ -0.0184503000000000, -0.0059081200000000, 0.0025339900000000 ] - [ -0.0077632100000000, 0.0036166100000000, 0.0128584400000000 ] - [ -0.0079909800000000, 0.0034444400000000, 0.0129957900000000 ] - [ 0.0078680600000000, -0.0037493700000000, 0.0130927400000000 ] - [ 0.0069194700000000, -0.0034230700000000, 0.0130380500000000 ] - [ -0.0078179200000000, -0.0034203900000000, 0.0133161000000000 ] - [ -0.0077479900000000, -0.0037299400000000, 0.0132108900000000 ] - [ 0.0076039300000000, 0.0032060900000000, 0.0130315800000000 ] - [ 0.0081612900000000, 0.0036428200000000, 0.0129133300000000 ] - [ 0.0087175400000000, 0.0220217500000000, 0.0176184400000000 ] - [ 0.0090992300000000, 0.0214943800000000, 0.0181668500000000 ] - [ -0.0091481500000000, -0.0217600700000000, 0.0180771800000000 ] - [ -0.0087774000000000, -0.0214849200000000, 0.0179273000000000 ] - [ 0.0090943800000000, -0.0217145500000000, 0.0181666300000000 ] - [ 0.0091735100000000, -0.0216204300000000, 0.0181041500000000 ] - [ -0.0083750900000000, 0.0228270900000000, 0.0187854900000000 ] - [ -0.0089951100000000, 0.0212292900000000, 0.0185073400000000 ] - [ 0.0028182500000000, -0.0010748300000000, -0.0058030700000000 ] - [ 0.0025434000000000, 0.0010074100000000, -0.0059907800000000 ] - [ -0.0023244900000000, -0.0004921900000000, -0.0059451200000000 ] - [ -0.0027746800000000, -0.0007320900000000, -0.0053736900000000 ] - [ 0.0025127200000000, -0.0004955800000000, -0.0056544000000000 ] - [ 0.0026279700000000, -0.0004657700000000, -0.0057001300000000 ] - [ -0.0025047400000000, 0.0006600600000000, -0.0059438000000000 ] - [ 0.0017117000000000, 0.0001833800000000, -0.0026955100000000 ] - [ 0.0002547800000000, 0.0033243300000000, -0.0102076300000000 ] - [ 0.0003139400000000, 0.0034830800000000, -0.0101718000000000 ] - [ -0.0035088900000000, -0.0028879900000000, 0.0003034400000000 ] - [ -0.0034963500000000, -0.0027714700000000, 0.0003245900000000 ] - [ 0.0035229700000000, 0.0029321900000000, 0.0003364900000000 ] - [ 0.0038409600000000, 0.0026002800000000, -0.0005161700000000 ] - [ -0.0050301400000000, 0.0071045200000000, -0.0058036800000000 ] - [ -0.0034234300000000, 0.0030466100000000, 0.0005108100000000 ] - [ 0.0015714600000000, 0.0026843400000000, 0.0001481300000000 ] - [ 0.0020191500000000, 0.0022588100000000, 0.0001610600000000 ] - [ -0.0019718000000000, -0.0022292300000000, 0.0001647500000000 ] - [ -0.0016794900000000, -0.0022042700000000, 0.0003155600000000 ] - [ 0.0017640300000000, -0.0024657000000000, 0.0003161300000000 ] - [ 0.0018984700000000, -0.0021637900000000, 0.0002251600000000 ] - [ -0.0019818000000000, 0.0023789400000000, 0.0001667100000000 ] - [ -0.0020476300000000, 0.0020877500000000, 0.0000366200000000 ] - [ -0.0079090000000000, -0.0302407300000000, -0.0067431200000000 ] - [ -0.0076443300000000, 0.0048755000000000, -0.0051284600000000 ] - [ 0.0076527200000000, -0.0048505000000000, -0.0051397800000000 ] - [ 0.0076966800000000, -0.0050152800000000, -0.0051754700000000 ] - [ -0.0076849000000000, -0.0048672500000000, -0.0051544900000000 ] - [ -0.0076400400000000, -0.0048705700000000, -0.0051513900000000 ] - [ 0.0076467700000000, 0.0048746700000000, -0.0051150200000000 ] - [ 0.0075858500000000, 0.0048743900000000, -0.0051035100000000 ] - [ 0.0102947000000000, 0.0123741300000000, -0.0068836200000000 ] - [ 0.0020485000000000, 0.0055398500000000, -0.0067047600000000 ] - [ -0.0022141000000000, -0.0053322700000000, -0.0067099000000000 ] - [ -0.0022161200000000, -0.0053848100000000, -0.0066670900000000 ] - [ 0.0020226600000000, -0.0055631400000000, -0.0067500400000000 ] - [ 0.0021786200000000, -0.0052769700000000, -0.0066722500000000 ] - [ -0.0021960800000000, 0.0055157500000000, -0.0066206800000000 ] - [ -0.0021078000000000, 0.0051896500000000, -0.0066518300000000 ] - [ -0.0003282200000000, -0.0033202200000000, -0.0101352700000000 ] - [ -0.0003744600000000, -0.0036731800000000, -0.0101967000000000 ] - [ 0.0035041900000000, -0.0027222100000000, 0.0003253800000000 ] - [ 0.0034951100000000, -0.0028296800000000, 0.0003189100000000 ] - [ -0.0003099900000000, 0.0034733400000000, -0.0102136700000000 ] - [ -0.0003016000000000, 0.0034312400000000, -0.0101546500000000 ] - [ -0.0010234300000000, 0.0042715100000000, -0.0069439900000000 ] - [ 0.0003625000000000, -0.0024049700000000, -0.0115573200000000 ] - [ -0.0040007300000000, 0.0057895300000000, 0.0057410700000000 ] - [ -0.0040066400000000, 0.0057956400000000, 0.0059850300000000 ] - [ 0.0041133600000000, -0.0057852200000000, 0.0060461300000000 ] - [ 0.0038756100000000, -0.0057835300000000, 0.0059073500000000 ] - [ -0.0039204300000000, -0.0059729500000000, 0.0059922800000000 ] - [ -0.0039922800000000, -0.0057424200000000, 0.0059575200000000 ] - [ 0.0040894800000000, 0.0060120500000000, 0.0059805700000000 ] - [ 0.0043532200000000, 0.0052600900000000, 0.0054666100000000 ] - [ 0.0062531800000000, -0.0024766500000000, -0.0140604700000000 ] - [ 0.0067189500000000, -0.0021696500000000, -0.0134367100000000 ] - [ -0.0066585500000000, 0.0024067700000000, -0.0134489300000000 ] - [ -0.0065082900000000, 0.0022095300000000, -0.0133920100000000 ] - [ 0.0069491100000000, 0.0022699800000000, -0.0135025500000000 ] - [ 0.0065386600000000, 0.0023912400000000, -0.0134542300000000 ] - [ -0.0065887300000000, -0.0023183500000000, -0.0135004000000000 ] - [ -0.0066932700000000, -0.0023205500000000, -0.0135558800000000 ] - [ -0.0088970400000000, 0.0168291200000000, 0.0075284300000000 ] - [ -0.0085003500000000, 0.0171448100000000, 0.0067101100000000 ] - [ 0.0086059500000000, -0.0170486300000000, 0.0067995600000000 ] - [ 0.0087333700000000, -0.0170823400000000, 0.0068660500000000 ] - [ -0.0085883600000000, -0.0170816400000000, 0.0068207900000000 ] - [ -0.0086195000000000, -0.0170566300000000, 0.0068024400000000 ] - [ 0.0085797000000000, 0.0172902800000000, 0.0066438000000000 ] - [ 0.0071975700000000, 0.0179867600000000, 0.0078296200000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0038550100000000, -0.0067293100000000, -0.0068979100000000 ] - [ -0.0026707100000000, -0.0075364700000000, -0.0045224800000000 ] - [ 0.0027678100000000, 0.0078259700000000, -0.0043798300000000 ] - [ 0.0029630300000000, 0.0076620800000000, -0.0043684800000000 ] - [ -0.0026396300000000, 0.0077252700000000, -0.0043427200000000 ] - [ -0.0028511800000000, 0.0078552600000000, -0.0044041200000000 ] - [ 0.0027829900000000, -0.0076007500000000, -0.0045161600000000 ] - [ 0.0026537900000000, -0.0079543200000000, -0.0043528300000000 ] - [ -0.0022795500000000, -0.0418176900000000, -0.0130648600000000 ] - [ -0.0015957800000000, -0.0437628300000000, -0.0124691300000000 ] - [ 0.0014888400000000, 0.0439047800000000, -0.0124946700000000 ] - [ 0.0013989200000000, 0.0437756300000000, -0.0124620200000000 ] - [ -0.0017347000000000, 0.0438517600000000, -0.0126481700000000 ] - [ -0.0014403400000000, 0.0439307300000000, -0.0124741700000000 ] - [ 0.0013736400000000, -0.0434239500000000, -0.0120911500000000 ] - [ 0.0016643800000000, -0.0440302200000000, -0.0128135400000000 ] - [ -0.0058349500000000, -0.0012129300000000, 0.0102971200000000 ] - [ -0.0057710600000000, -0.0008693600000000, 0.0102789000000000 ] - [ 0.0058418700000000, 0.0010219100000000, 0.0103143400000000 ] - [ 0.0056950100000000, 0.0009203400000000, 0.0103535800000000 ] - [ -0.0058434500000000, 0.0009007600000000, 0.0103983100000000 ] - [ -0.0057345100000000, 0.0010414600000000, 0.0103155500000000 ] - [ 0.0058268800000000, -0.0016398900000000, 0.0105406100000000 ] - [ 0.0046924600000000, -0.0171121100000000, 0.0067449900000000 ] - [ 0.0203940400000000, -0.0065605400000000, 0.0056453000000000 ] - [ 0.0175906300000000, -0.0055637600000000, 0.0033225600000000 ] - [ -0.0176217500000000, 0.0058295300000000, 0.0032446600000000 ] - [ -0.0175636700000000, 0.0054891900000000, 0.0033849000000000 ] - [ 0.0175198300000000, 0.0057611100000000, 0.0034972500000000 ] - [ 0.0176834900000000, 0.0056985000000000, 0.0033279900000000 ] - [ -0.0173010300000000, -0.0061845000000000, 0.0038537000000000 ] - [ -0.0167991800000000, -0.0054810300000000, 0.0041359500000000 ] - [ -0.0079175500000000, 0.0035159700000000, 0.0132902700000000 ] - [ -0.0076871600000000, 0.0036894200000000, 0.0131523200000000 ] - [ 0.0078080400000000, -0.0033839400000000, 0.0130536800000000 ] - [ 0.0087646900000000, -0.0037198000000000, 0.0131046700000000 ] - [ -0.0078646500000000, -0.0037266200000000, 0.0128296300000000 ] - [ -0.0079297100000000, -0.0034059200000000, 0.0129367000000000 ] - [ 0.0080778800000000, 0.0039316600000000, 0.0131179800000000 ] - [ 0.0075144900000000, 0.0034919900000000, 0.0132352600000000 ] - [ 0.0095094700000000, 0.0212752000000000, 0.0186749200000000 ] - [ 0.0091278300000000, 0.0218119400000000, 0.0181257500000000 ] - [ -0.0090793300000000, -0.0215471900000000, 0.0182157100000000 ] - [ -0.0094523900000000, -0.0218234300000000, 0.0183641400000000 ] - [ 0.0091307300000000, -0.0215974200000000, 0.0181243100000000 ] - [ 0.0090540200000000, -0.0216873700000000, 0.0181888500000000 ] - [ -0.0098428100000000, 0.0204798600000000, 0.0175351700000000 ] - [ -0.0092318400000000, 0.0220717400000000, 0.0177852500000000 ] - [ 0.0022174700000000, 0.0021619400000000, -0.0057699400000000 ] - [ 0.0024985500000000, 0.0000439100000000, -0.0055759800000000 ] - [ -0.0027307800000000, -0.0005518000000000, -0.0056143700000000 ] - [ -0.0022737600000000, -0.0003140900000000, -0.0061886800000000 ] - [ 0.0025320700000000, -0.0005529600000000, -0.0059116800000000 ] - [ 0.0024138800000000, -0.0005822400000000, -0.0058660700000000 ] - [ -0.0025428700000000, 0.0003913900000000, -0.0056184400000000 ] - [ -0.0067641400000000, 0.0008927200000000, -0.0088699100000000 ] - [ 0.0003762000000000, 0.0035079500000000, -0.0101348200000000 ] - [ 0.0003168700000000, 0.0033480600000000, -0.0101705600000000 ] - [ -0.0035072800000000, -0.0027183300000000, 0.0003251600000000 ] - [ -0.0035198500000000, -0.0028359900000000, 0.0003040000000000 ] - [ 0.0034927000000000, 0.0026687000000000, 0.0002911400000000 ] - [ 0.0031803700000000, 0.0030003300000000, 0.0011393400000000 ] - [ -0.0019626200000000, -0.0016183300000000, 0.0066745000000000 ] - [ -0.0035925900000000, 0.0025518200000000, 0.0001154100000000 ] - [ 0.0023613700000000, 0.0018830000000000, 0.0001769700000000 ] - [ 0.0019131600000000, 0.0022975600000000, 0.0001678200000000 ] - [ -0.0019628000000000, -0.0023321300000000, 0.0001636600000000 ] - [ -0.0022549800000000, -0.0023560700000000, 0.0000132000000000 ] - [ 0.0021767900000000, -0.0020968100000000, 0.0000096700000000 ] - [ 0.0020348000000000, -0.0023969000000000, 0.0001022400000000 ] - [ -0.0019531900000000, 0.0021772200000000, 0.0001609000000000 ] - [ -0.0018869000000000, 0.0024718200000000, 0.0002923900000000 ] - [ -0.0074541600000000, 0.0400964000000000, -0.0038274500000000 ] - [ -0.0076638100000000, 0.0049142400000000, -0.0051556000000000 ] - [ 0.0076563400000000, -0.0049420700000000, -0.0051440700000000 ] - [ 0.0076126800000000, -0.0047770000000000, -0.0051087300000000 ] - [ -0.0076249400000000, -0.0049247400000000, -0.0051303200000000 ] - [ -0.0076700700000000, -0.0049215100000000, -0.0051329900000000 ] - [ 0.0076621200000000, 0.0049144400000000, -0.0051713500000000 ] - [ 0.0077240500000000, 0.0049144400000000, -0.0051826500000000 ] - [ -0.0062372900000000, -0.0018615500000000, -0.0064564600000000 ] - [ 0.0023240900000000, 0.0051819500000000, -0.0066622700000000 ] - [ -0.0021555500000000, -0.0053964500000000, -0.0066563200000000 ] - [ -0.0021541600000000, -0.0053456700000000, -0.0067000100000000 ] - [ 0.0023469800000000, -0.0051649800000000, -0.0066164700000000 ] - [ 0.0021912200000000, -0.0054536000000000, -0.0066950600000000 ] - [ -0.0021743800000000, 0.0052074100000000, -0.0067476700000000 ] - [ -0.0022634100000000, 0.0055359000000000, -0.0067154200000000 ] - [ -0.0003016300000000, -0.0035201800000000, -0.0102079600000000 ] - [ -0.0002554000000000, -0.0031650800000000, -0.0101477500000000 ] - [ 0.0035107900000000, -0.0028834600000000, 0.0003033500000000 ] - [ 0.0035204900000000, -0.0027771300000000, 0.0003096600000000 ] - [ -0.0003202900000000, 0.0033597900000000, -0.0101301800000000 ] - [ -0.0003297500000000, 0.0034022400000000, -0.0101895700000000 ] - [ 0.0017850400000000, -0.0115043700000000, -0.0135972000000000 ] - [ 0.0002693400000000, -0.0044289600000000, -0.0087773900000000 ] - [ -0.0040336600000000, 0.0058583400000000, 0.0061719500000000 ] - [ -0.0040213200000000, 0.0058478500000000, 0.0059282900000000 ] - [ 0.0039112400000000, -0.0058582500000000, 0.0058679000000000 ] - [ 0.0041507900000000, -0.0058604800000000, 0.0060054800000000 ] - [ -0.0041070300000000, -0.0056701000000000, 0.0059206600000000 ] - [ -0.0040353000000000, -0.0059021300000000, 0.0059554800000000 ] - [ 0.0039366400000000, 0.0056278800000000, 0.0059323100000000 ] - [ 0.0036720300000000, 0.0063823800000000, 0.0064521100000000 ] - [ 0.0069372100000000, -0.0021913900000000, -0.0128481300000000 ] - [ 0.0064716600000000, -0.0025006100000000, -0.0134764100000000 ] - [ -0.0065327500000000, 0.0022585600000000, -0.0134647800000000 ] - [ -0.0066847600000000, 0.0024562600000000, -0.0135199700000000 ] - [ 0.0062440200000000, 0.0023966100000000, -0.0134066500000000 ] - [ 0.0066534200000000, 0.0022733400000000, -0.0134594000000000 ] - [ -0.0066054600000000, -0.0023577300000000, -0.0134173600000000 ] - [ -0.0064965600000000, -0.0023534700000000, -0.0133553300000000 ] - [ -0.0083067900000000, 0.0173015300000000, 0.0060917900000000 ] - [ -0.0087066000000000, 0.0169824600000000, 0.0069097400000000 ] - [ 0.0085988400000000, -0.0170830000000000, 0.0068182600000000 ] - [ 0.0084724200000000, -0.0170489200000000, 0.0067522300000000 ] - [ -0.0086174600000000, -0.0170510800000000, 0.0067969100000000 ] - [ -0.0085875400000000, -0.0170759500000000, 0.0068160500000000 ] - [ 0.0086238100000000, 0.0168327000000000, 0.0069761500000000 ] - [ 0.0100095700000000, 0.0161437000000000, 0.0057885600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0146751500000000, -0.0040603800000000, -0.0028076800000000 ] - [ -0.0028872900000000, -0.0078205700000000, -0.0042826500000000 ] - [ 0.0028213500000000, 0.0077118400000000, -0.0044316200000000 ] - [ 0.0027805000000000, 0.0076921500000000, -0.0044509400000000 ] - [ -0.0027593300000000, 0.0077586400000000, -0.0042900000000000 ] - [ -0.0027768300000000, 0.0077432500000000, -0.0043835200000000 ] - [ 0.0028860800000000, -0.0078316600000000, -0.0045157500000000 ] - [ 0.0027269200000000, -0.0078222000000000, -0.0046563500000000 ] - [ -0.0096881700000000, -0.0420232000000000, -0.0039723000000000 ] - [ -0.0014955000000000, -0.0439034900000000, -0.0124409600000000 ] - [ 0.0014706300000000, 0.0438672200000000, -0.0124561400000000 ] - [ 0.0011563400000000, 0.0440327800000000, -0.0125533900000000 ] - [ -0.0014547100000000, 0.0438229500000000, -0.0122542700000000 ] - [ -0.0015143000000000, 0.0438333500000000, -0.0124758300000000 ] - [ 0.0015835600000000, -0.0440547100000000, -0.0126518300000000 ] - [ 0.0014458300000000, -0.0437643100000000, -0.0125411800000000 ] - [ -0.0057393400000000, -0.0012370900000000, 0.0096760500000000 ] - [ -0.0058055700000000, -0.0009799900000000, 0.0102944600000000 ] - [ 0.0057942100000000, 0.0009756600000000, 0.0103484500000000 ] - [ 0.0058158500000000, 0.0009636600000000, 0.0103643400000000 ] - [ -0.0057517800000000, 0.0009633900000000, 0.0103620100000000 ] - [ -0.0057789600000000, 0.0009863100000000, 0.0103071100000000 ] - [ 0.0057159700000000, -0.0008497700000000, 0.0103267400000000 ] - [ 0.0070104900000000, 0.0009951100000000, 0.0095222800000000 ] - [ 0.0227423100000000, -0.0072802100000000, 0.0066620300000000 ] - [ 0.0176308000000000, -0.0056491700000000, 0.0032905700000000 ] - [ -0.0176200900000000, 0.0057577400000000, 0.0033311100000000 ] - [ -0.0172157700000000, 0.0053564900000000, 0.0032450700000000 ] - [ 0.0175871600000000, 0.0056759400000000, 0.0033043700000000 ] - [ 0.0176299600000000, 0.0057359600000000, 0.0033479500000000 ] - [ -0.0172626100000000, -0.0062945600000000, 0.0037880000000000 ] - [ -0.0177233300000000, -0.0057463300000000, 0.0031362300000000 ] - [ -0.0081613600000000, 0.0034928600000000, 0.0132775100000000 ] - [ -0.0078164100000000, 0.0035923800000000, 0.0130648200000000 ] - [ 0.0078497300000000, -0.0035640200000000, 0.0130822100000000 ] - [ 0.0076521500000000, -0.0034649600000000, 0.0132942400000000 ] - [ -0.0083636300000000, -0.0040811800000000, 0.0119656200000000 ] - [ -0.0077994400000000, -0.0035366600000000, 0.0130602800000000 ] - [ 0.0078463300000000, 0.0035966600000000, 0.0130790000000000 ] - [ 0.0077993900000000, 0.0034270000000000, 0.0132192100000000 ] - [ 0.0091800900000000, 0.0220334600000000, 0.0187278200000000 ] - [ 0.0091013500000000, 0.0216164200000000, 0.0181662000000000 ] - [ -0.0091192300000000, -0.0216499800000000, 0.0181586600000000 ] - [ -0.0090625900000000, -0.0216398000000000, 0.0181140300000000 ] - [ 0.0094445700000000, -0.0214768200000000, 0.0180028900000000 ] - [ 0.0090965300000000, -0.0216944500000000, 0.0181753100000000 ] - [ -0.0086475400000000, 0.0218215200000000, 0.0182124500000000 ] - [ -0.0091125900000000, 0.0218573600000000, 0.0182062400000000 ] - [ 0.0030572800000000, 0.0036957200000000, -0.0030315200000000 ] - [ 0.0025448700000000, 0.0004735700000000, -0.0055687000000000 ] - [ -0.0025484300000000, -0.0006160700000000, -0.0059022300000000 ] - [ -0.0024528300000000, -0.0002585600000000, -0.0059053200000000 ] - [ 0.0025584300000000, -0.0005114800000000, -0.0056941900000000 ] - [ 0.0025063100000000, -0.0005500900000000, -0.0057818300000000 ] - [ -0.0025054000000000, 0.0005134400000000, -0.0058338900000000 ] - [ -0.0013974200000000, 0.0014408000000000, -0.0051863600000000 ] - [ 0.0003488200000000, 0.0034568800000000, -0.0101722500000000 ] - [ 0.0003221200000000, 0.0034106900000000, -0.0101766600000000 ] - [ -0.0035653900000000, -0.0028243400000000, 0.0003202900000000 ] - [ -0.0035152600000000, -0.0028132400000000, 0.0003186100000000 ] - [ 0.0035054100000000, 0.0028661400000000, 0.0003326800000000 ] - [ 0.0029359400000000, 0.0019447700000000, 0.0009070100000000 ] - [ -0.0014461900000000, -0.0049505400000000, 0.0090254200000000 ] - [ -0.0034472300000000, 0.0029404700000000, 0.0004064400000000 ] - [ 0.0017678400000000, 0.0026882100000000, 0.0002829400000000 ] - [ 0.0019357900000000, 0.0022386600000000, 0.0001549700000000 ] - [ -0.0019724800000000, -0.0022798300000000, 0.0002264000000000 ] - [ -0.0019519400000000, -0.0022638000000000, 0.0002256700000000 ] - [ 0.0027702900000000, -0.0023776500000000, -0.0006478600000000 ] - [ 0.0019842900000000, -0.0022888100000000, 0.0001234500000000 ] - [ -0.0019774900000000, 0.0022885200000000, 0.0001673500000000 ] - [ -0.0022912500000000, 0.0024061400000000, 0.0005764000000000 ] - [ 0.0063765000000000, 0.0036087600000000, -0.0319863400000000 ] - [ -0.0076646500000000, 0.0049124500000000, -0.0051925200000000 ] - [ 0.0076429500000000, -0.0049000000000000, -0.0051418800000000 ] - [ 0.0076216000000000, -0.0048645300000000, -0.0050053100000000 ] - [ -0.0076805600000000, -0.0048852900000000, -0.0051421400000000 ] - [ -0.0076566900000000, -0.0048885000000000, -0.0051590900000000 ] - [ 0.0077044200000000, 0.0049366400000000, -0.0050176500000000 ] - [ 0.0076907600000000, 0.0049267000000000, -0.0050174700000000 ] - [ 0.0003901900000000, 0.0031084500000000, -0.0081593200000000 ] - [ 0.0021709100000000, 0.0054852400000000, -0.0068041500000000 ] - [ -0.0020672900000000, -0.0052742400000000, -0.0065503100000000 ] - [ -0.0021048100000000, -0.0054258300000000, -0.0065620300000000 ] - [ 0.0020750600000000, -0.0053920800000000, -0.0068103900000000 ] - [ 0.0021833800000000, -0.0053456700000000, -0.0066780300000000 ] - [ -0.0022008800000000, 0.0054175800000000, -0.0066549000000000 ] - [ -0.0021949100000000, 0.0053955600000000, -0.0065497800000000 ] - [ -0.0002990900000000, -0.0034200900000000, -0.0101507100000000 ] - [ -0.0002464000000000, -0.0031081600000000, -0.0093074200000000 ] - [ 0.0035086800000000, -0.0028313700000000, 0.0003145300000000 ] - [ 0.0035167600000000, -0.0028808400000000, 0.0002914700000000 ] - [ -0.0004037200000000, 0.0034712200000000, -0.0101393300000000 ] - [ -0.0003107500000000, 0.0034318300000000, -0.0101671700000000 ] - [ -0.0000828000000000, -0.0003574600000000, -0.0092829600000000 ] - [ 0.0003124800000000, -0.0031117300000000, -0.0108555900000000 ] - [ -0.0043721300000000, 0.0048293500000000, 0.0068408700000000 ] - [ -0.0040089800000000, 0.0058292500000000, 0.0059715500000000 ] - [ 0.0040374000000000, -0.0058375300000000, 0.0059399100000000 ] - [ 0.0040367100000000, -0.0058409600000000, 0.0058720400000000 ] - [ -0.0039187700000000, -0.0057948900000000, 0.0059394700000000 ] - [ -0.0040136400000000, -0.0058192900000000, 0.0059695300000000 ] - [ 0.0040544800000000, 0.0058721500000000, 0.0059374200000000 ] - [ 0.0036303500000000, 0.0054655300000000, 0.0059519600000000 ] - [ 0.0065879800000000, -0.0024111100000000, -0.0137354700000000 ] - [ 0.0066142400000000, -0.0023030200000000, -0.0134484600000000 ] - [ -0.0066318800000000, 0.0023287800000000, -0.0134484300000000 ] - [ -0.0066859300000000, 0.0023330200000000, -0.0134351100000000 ] - [ 0.0054642900000000, 0.0021151400000000, -0.0138884100000000 ] - [ 0.0065891100000000, 0.0023306500000000, -0.0134644400000000 ] - [ -0.0065714300000000, -0.0023389500000000, -0.0133784500000000 ] - [ -0.0060353300000000, -0.0038453300000000, -0.0126920200000000 ] - [ -0.0088631700000000, 0.0174567400000000, 0.0074939200000000 ] - [ -0.0085543900000000, 0.0170470700000000, 0.0067520600000000 ] - [ 0.0085965500000000, -0.0170707300000000, 0.0068090800000000 ] - [ 0.0085909200000000, -0.0170616200000000, 0.0068207800000000 ] - [ -0.0085145700000000, -0.0170000300000000, 0.0067662800000000 ] - [ -0.0085912000000000, -0.0170787800000000, 0.0068136700000000 ] - [ 0.0086216800000000, 0.0168738100000000, 0.0068648100000000 ] - [ 0.0079539000000000, 0.0183979300000000, 0.0073602900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0091590600000000, -0.0114533600000000, -0.0058450900000000 ] - [ -0.0026819400000000, -0.0076634600000000, -0.0045161300000000 ] - [ 0.0027482000000000, 0.0077712400000000, -0.0043651400000000 ] - [ 0.0027896400000000, 0.0077922000000000, -0.0043462100000000 ] - [ -0.0028126900000000, 0.0077243000000000, -0.0045069900000000 ] - [ -0.0027934900000000, 0.0077409000000000, -0.0044141000000000 ] - [ 0.0026834600000000, -0.0076489300000000, -0.0042823300000000 ] - [ 0.0028435800000000, -0.0076590500000000, -0.0041453100000000 ] - [ 0.0062873600000000, -0.0457285500000000, -0.0206020400000000 ] - [ -0.0015033500000000, -0.0437844500000000, -0.0125072500000000 ] - [ 0.0015282000000000, 0.0438211700000000, -0.0124925700000000 ] - [ 0.0018430700000000, 0.0436549000000000, -0.0123949800000000 ] - [ -0.0015455600000000, 0.0438645000000000, -0.0126930800000000 ] - [ -0.0014843100000000, 0.0438553800000000, -0.0124734100000000 ] - [ 0.0014147900000000, -0.0436323700000000, -0.0122947000000000 ] - [ 0.0015550100000000, -0.0439226500000000, -0.0124111700000000 ] - [ -0.0058035500000000, -0.0007274300000000, 0.0109496600000000 ] - [ -0.0057424800000000, -0.0009844100000000, 0.0103401700000000 ] - [ 0.0057531100000000, 0.0009882900000000, 0.0102859000000000 ] - [ 0.0057324100000000, 0.0010011100000000, 0.0102706400000000 ] - [ -0.0057987500000000, 0.0010011800000000, 0.0102727000000000 ] - [ -0.0057701900000000, 0.0009775100000000, 0.0103274000000000 ] - [ 0.0058302700000000, -0.0011128100000000, 0.0103059300000000 ] - [ 0.0045713100000000, -0.0029566900000000, 0.0110791200000000 ] - [ 0.0122371400000000, -0.0040381500000000, -0.0002480800000000 ] - [ 0.0176287500000000, -0.0057495300000000, 0.0033639700000000 ] - [ -0.0176396700000000, 0.0056409600000000, 0.0033239800000000 ] - [ -0.0180420200000000, 0.0060416300000000, 0.0034091900000000 ] - [ 0.0176712200000000, 0.0057226500000000, 0.0033498500000000 ] - [ 0.0176290500000000, 0.0056622100000000, 0.0033072100000000 ] - [ -0.0179855800000000, -0.0051139800000000, 0.0028734900000000 ] - [ -0.0175306100000000, -0.0056506100000000, 0.0035245800000000 ] - [ -0.0075170600000000, 0.0036422400000000, 0.0128724700000000 ] - [ -0.0078586200000000, 0.0035416500000000, 0.0130852400000000 ] - [ 0.0078242300000000, -0.0035683400000000, 0.0130661800000000 ] - [ 0.0080252800000000, -0.0036697500000000, 0.0128567200000000 ] - [ -0.0073156700000000, -0.0030539400000000, 0.0141862700000000 ] - [ -0.0078754300000000, -0.0035972500000000, 0.0130896400000000 ] - [ 0.0078278400000000, 0.0035345000000000, 0.0130708000000000 ] - [ 0.0078771200000000, 0.0037074900000000, 0.0129299400000000 ] - [ 0.0090573800000000, 0.0212764400000000, 0.0175702500000000 ] - [ 0.0091251400000000, 0.0216930100000000, 0.0181253000000000 ] - [ -0.0091079200000000, -0.0216587500000000, 0.0181329600000000 ] - [ -0.0091663200000000, -0.0216690000000000, 0.0181773100000000 ] - [ 0.0087810400000000, -0.0218327500000000, 0.0182884500000000 ] - [ 0.0091295100000000, -0.0216145500000000, 0.0181158400000000 ] - [ -0.0095801500000000, 0.0214881100000000, 0.0180889500000000 ] - [ -0.0091132800000000, 0.0214502200000000, 0.0180875300000000 ] - [ 0.0019579500000000, -0.0026396100000000, -0.0085624200000000 ] - [ 0.0024953800000000, 0.0005819100000000, -0.0059989300000000 ] - [ -0.0024976400000000, -0.0004276900000000, -0.0056613100000000 ] - [ -0.0025949900000000, -0.0007861900000000, -0.0056580000000000 ] - [ 0.0024880700000000, -0.0005351700000000, -0.0058720700000000 ] - [ 0.0025359100000000, -0.0004963100000000, -0.0057849500000000 ] - [ -0.0025393200000000, 0.0005416400000000, -0.0057260300000000 ] - [ -0.0036551300000000, -0.0003662500000000, -0.0063908600000000 ] - [ 0.0002852100000000, 0.0033760100000000, -0.0101726100000000 ] - [ 0.0003117200000000, 0.0034215900000000, -0.0101676900000000 ] - [ -0.0034486800000000, -0.0027787500000000, 0.0003075800000000 ] - [ -0.0034991400000000, -0.0027901600000000, 0.0003092300000000 ] - [ 0.0035083600000000, 0.0027372900000000, 0.0002946700000000 ] - [ 0.0040830300000000, 0.0036648600000000, -0.0002815700000000 ] - [ -0.0055206300000000, 0.0101993200000000, -0.0080186400000000 ] - [ -0.0035674200000000, 0.0026621700000000, 0.0002211500000000 ] - [ 0.0021675700000000, 0.0018743200000000, 0.0000423300000000 ] - [ 0.0019977300000000, 0.0023212800000000, 0.0001704700000000 ] - [ -0.0019628500000000, -0.0022808600000000, 0.0000981200000000 ] - [ -0.0019836900000000, -0.0022971100000000, 0.0000981900000000 ] - [ 0.0011648700000000, -0.0021845700000000, 0.0009744300000000 ] - [ 0.0019481200000000, -0.0022700100000000, 0.0002011600000000 ] - [ -0.0019570900000000, 0.0022717800000000, 0.0001577800000000 ] - [ -0.0016417500000000, 0.0021539200000000, -0.0002529200000000 ] - [ -0.0210955200000000, 0.0065237700000000, 0.0211396500000000 ] - [ -0.0076422100000000, 0.0048815900000000, -0.0050936900000000 ] - [ 0.0076639700000000, -0.0048952600000000, -0.0051423300000000 ] - [ 0.0076854200000000, -0.0049307100000000, -0.0052793900000000 ] - [ -0.0076270400000000, -0.0049090700000000, -0.0051430100000000 ] - [ -0.0076510600000000, -0.0049065200000000, -0.0051259300000000 ] - [ 0.0076019500000000, 0.0048571700000000, -0.0052690200000000 ] - [ 0.0076163200000000, 0.0048699100000000, -0.0052689700000000 ] - [ 0.0039890300000000, 0.0076279700000000, -0.0052259400000000 ] - [ 0.0021971500000000, 0.0052416200000000, -0.0065654000000000 ] - [ -0.0023012000000000, -0.0054539000000000, -0.0068191400000000 ] - [ -0.0022637800000000, -0.0053032700000000, -0.0068079400000000 ] - [ 0.0022929700000000, -0.0053352700000000, -0.0065592300000000 ] - [ 0.0021848600000000, -0.0053837800000000, -0.0066911600000000 ] - [ -0.0021680800000000, 0.0053088200000000, -0.0067146800000000 ] - [ -0.0021708100000000, 0.0053329400000000, -0.0068180000000000 ] - [ -0.0003343000000000, -0.0034162000000000, -0.0101940200000000 ] - [ -0.0003906400000000, -0.0037223900000000, -0.0110236500000000 ] - [ 0.0035058400000000, -0.0027710500000000, 0.0003129100000000 ] - [ 0.0034973700000000, -0.0027219400000000, 0.0003363900000000 ] - [ -0.0002292200000000, 0.0033635100000000, -0.0102059700000000 ] - [ -0.0003229000000000, 0.0034030900000000, -0.0101785300000000 ] - [ 0.0007307800000000, -0.0065234200000000, -0.0110598600000000 ] - [ 0.0003203100000000, -0.0037224300000000, -0.0094834100000000 ] - [ -0.0036613900000000, 0.0068121700000000, 0.0050775400000000 ] - [ -0.0040182900000000, 0.0058139100000000, 0.0059477800000000 ] - [ 0.0039892100000000, -0.0058030400000000, 0.0059805900000000 ] - [ 0.0039886300000000, -0.0057996700000000, 0.0060471400000000 ] - [ -0.0041082400000000, -0.0058451900000000, 0.0059800600000000 ] - [ -0.0040135200000000, -0.0058218900000000, 0.0059499000000000 ] - [ 0.0039710700000000, 0.0057695400000000, 0.0059815600000000 ] - [ 0.0043934200000000, 0.0061804800000000, 0.0059749400000000 ] - [ 0.0065971700000000, -0.0022586000000000, -0.0131834700000000 ] - [ 0.0065744200000000, -0.0023640400000000, -0.0134677000000000 ] - [ -0.0065569200000000, 0.0023371000000000, -0.0134693900000000 ] - [ -0.0065045000000000, 0.0023333900000000, -0.0134803300000000 ] - [ 0.0077205700000000, 0.0025498300000000, -0.0130312100000000 ] - [ 0.0066006400000000, 0.0023351900000000, -0.0134526200000000 ] - [ -0.0066182700000000, -0.0023276900000000, -0.0135385500000000 ] - [ -0.0071536200000000, -0.0008157700000000, -0.0142267800000000 ] - [ -0.0083438200000000, 0.0166623700000000, 0.0061192000000000 ] - [ -0.0086513200000000, 0.0170771300000000, 0.0068696000000000 ] - [ 0.0086078700000000, -0.0170521200000000, 0.0068121300000000 ] - [ 0.0086122400000000, -0.0170611100000000, 0.0067996200000000 ] - [ -0.0086900100000000, -0.0171247300000000, 0.0068554600000000 ] - [ -0.0086145400000000, -0.0170457400000000, 0.0068080000000000 ] - [ 0.0085809400000000, 0.0172494600000000, 0.0067532200000000 ] - [ 0.0092489000000000, 0.0157273700000000, 0.0062574600000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013130600000000, -0.0074196400000000, -0.0047315800000000 ] - [ -0.0029396400000000, -0.0077177000000000, -0.0043455600000000 ] - [ 0.0025748700000000, 0.0077302600000000, -0.0043725600000000 ] - [ 0.0026706600000000, 0.0077771600000000, -0.0043924900000000 ] - [ -0.0011521400000000, 0.0076104300000000, -0.0033758500000000 ] - [ -0.0027122500000000, 0.0075471600000000, -0.0045756100000000 ] - [ 0.0028770300000000, -0.0076268800000000, -0.0038176300000000 ] - [ 0.0028037300000000, -0.0079108900000000, -0.0044504100000000 ] - [ -0.0051154600000000, -0.0425647500000000, -0.0088104000000000 ] - [ -0.0012450800000000, -0.0439365400000000, -0.0124300200000000 ] - [ 0.0016994100000000, 0.0440549300000000, -0.0123434800000000 ] - [ 0.0016625200000000, 0.0438863300000000, -0.0125244200000000 ] - [ -0.0016295700000000, 0.0438227800000000, -0.0124732800000000 ] - [ -0.0015937200000000, 0.0438404100000000, -0.0124832700000000 ] - [ 0.0012718000000000, -0.0435691800000000, -0.0122472700000000 ] - [ 0.0014145800000000, -0.0438278900000000, -0.0124398300000000 ] - [ -0.0058036500000000, -0.0012037100000000, 0.0104412600000000 ] - [ -0.0057185900000000, -0.0010139500000000, 0.0102714100000000 ] - [ 0.0053415500000000, 0.0009617700000000, 0.0103227600000000 ] - [ 0.0057464700000000, 0.0009729200000000, 0.0102807100000000 ] - [ -0.0059026100000000, 0.0009922200000000, 0.0102892400000000 ] - [ -0.0058519100000000, 0.0010163900000000, 0.0103700800000000 ] - [ 0.0060525400000000, -0.0021786200000000, 0.0102702700000000 ] - [ 0.0055987700000000, -0.0018606200000000, 0.0102758000000000 ] - [ 0.0171707200000000, -0.0054243400000000, 0.0027373900000000 ] - [ 0.0176268600000000, -0.0055823200000000, 0.0033663300000000 ] - [ -0.0179738200000000, 0.0054480100000000, 0.0037996100000000 ] - [ -0.0177708300000000, 0.0060253300000000, 0.0035311500000000 ] - [ 0.0174510700000000, 0.0056480700000000, 0.0032627200000000 ] - [ 0.0175580500000000, 0.0057099200000000, 0.0033280500000000 ] - [ -0.0174986400000000, -0.0057935700000000, 0.0034387800000000 ] - [ -0.0177522800000000, -0.0057756800000000, 0.0032115700000000 ] - [ -0.0080768700000000, 0.0035824000000000, 0.0130246500000000 ] - [ -0.0079598200000000, 0.0035903200000000, 0.0130412300000000 ] - [ 0.0076112600000000, -0.0035203600000000, 0.0130575600000000 ] - [ 0.0076514000000000, -0.0035576800000000, 0.0131017400000000 ] - [ -0.0073609200000000, -0.0039971300000000, 0.0132376900000000 ] - [ -0.0076872500000000, -0.0035661500000000, 0.0130800700000000 ] - [ 0.0079808800000000, 0.0057942000000000, 0.0122724500000000 ] - [ 0.0081410400000000, 0.0035080300000000, 0.0131101300000000 ] - [ 0.0091050000000000, 0.0215223800000000, 0.0180256800000000 ] - [ 0.0090348200000000, 0.0217725000000000, 0.0181089800000000 ] - [ -0.0092117700000000, -0.0216352400000000, 0.0181395400000000 ] - [ -0.0092035800000000, -0.0215838200000000, 0.0180732100000000 ] - [ 0.0097378800000000, -0.0209767700000000, 0.0180267200000000 ] - [ 0.0091803900000000, -0.0215400300000000, 0.0181325300000000 ] - [ -0.0106234100000000, 0.0183888800000000, 0.0161147100000000 ] - [ -0.0090204100000000, 0.0216717400000000, 0.0181861800000000 ] - [ 0.0024665600000000, 0.0024605300000000, -0.0063290200000000 ] - [ 0.0024603600000000, 0.0005757200000000, -0.0058808800000000 ] - [ -0.0004970000000000, -0.0010486500000000, -0.0074545100000000 ] - [ -0.0026060500000000, -0.0007186200000000, -0.0055805800000000 ] - [ 0.0027803800000000, -0.0004794600000000, -0.0056446500000000 ] - [ 0.0026466000000000, -0.0005447600000000, -0.0057383000000000 ] - [ -0.0019122200000000, 0.0003643400000000, -0.0055697500000000 ] - [ -0.0021399600000000, 0.0005664000000000, -0.0056681200000000 ] - [ 0.0005252600000000, 0.0029830100000000, -0.0101351300000000 ] - [ 0.0003612200000000, 0.0034490100000000, -0.0101218700000000 ] - [ -0.0033789800000000, -0.0028226100000000, 0.0003075000000000 ] - [ -0.0034412300000000, -0.0027778500000000, 0.0003490300000000 ] - [ 0.0035030200000000, 0.0026994100000000, 0.0002692700000000 ] - [ 0.0035071500000000, 0.0028413500000000, 0.0002686100000000 ] - [ -0.0000900900000000, 0.0026283500000000, 0.0036416200000000 ] - [ -0.0035339200000000, 0.0028683500000000, 0.0003828800000000 ] - [ 0.0021017200000000, 0.0023307800000000, 0.0002300100000000 ] - [ 0.0020430000000000, 0.0022701100000000, 0.0001577300000000 ] - [ -0.0018750900000000, -0.0022962700000000, 0.0001915500000000 ] - [ -0.0019010900000000, -0.0022896800000000, 0.0001749800000000 ] - [ 0.0014405300000000, -0.0024512300000000, 0.0003382700000000 ] - [ 0.0017800300000000, -0.0017009600000000, 0.0010607000000000 ] - [ -0.0021859500000000, 0.0022551000000000, 0.0000253800000000 ] - [ -0.0022529800000000, 0.0024967000000000, 0.0002195800000000 ] - [ -0.0005331000000000, 0.0133342500000000, -0.0069553700000000 ] - [ -0.0076984700000000, 0.0047592300000000, -0.0051572400000000 ] - [ 0.0077588400000000, -0.0049274000000000, -0.0052589500000000 ] - [ 0.0077279000000000, -0.0049292700000000, -0.0052215800000000 ] - [ -0.0072305000000000, -0.0047393700000000, -0.0052497600000000 ] - [ -0.0075924700000000, -0.0048921900000000, -0.0051432500000000 ] - [ 0.0076603800000000, 0.0048213900000000, -0.0051316300000000 ] - [ 0.0076764000000000, 0.0049086100000000, -0.0051275600000000 ] - [ -0.0177658500000000, 0.0015786500000000, -0.0048258100000000 ] - [ 0.0020698000000000, 0.0053586000000000, -0.0066890500000000 ] - [ -0.0023760600000000, -0.0054497000000000, -0.0067120000000000 ] - [ -0.0022452600000000, -0.0053977300000000, -0.0066703700000000 ] - [ 0.0021859200000000, -0.0053597800000000, -0.0066550200000000 ] - [ 0.0022506600000000, -0.0053891700000000, -0.0066914500000000 ] - [ -0.0021264600000000, 0.0052585600000000, -0.0067113100000000 ] - [ -0.0021264200000000, 0.0053346200000000, -0.0066346200000000 ] - [ -0.0003265300000000, -0.0034827600000000, -0.0101837500000000 ] - [ -0.0003707900000000, -0.0035058700000000, -0.0102859400000000 ] - [ 0.0036030800000000, -0.0027567500000000, 0.0003646600000000 ] - [ 0.0035123800000000, -0.0028079700000000, 0.0003096300000000 ] - [ -0.0002481000000000, 0.0034558400000000, -0.0101774100000000 ] - [ -0.0002941000000000, 0.0034297100000000, -0.0101656100000000 ] - [ 0.0035574700000000, -0.0043198300000000, -0.0115733000000000 ] - [ 0.0002990600000000, -0.0033431300000000, -0.0103784100000000 ] - [ -0.0046558700000000, 0.0059034300000000, 0.0060301300000000 ] - [ -0.0040810300000000, 0.0058720400000000, 0.0059478400000000 ] - [ 0.0047641000000000, -0.0054503600000000, 0.0072967800000000 ] - [ 0.0038992500000000, -0.0057931100000000, 0.0059667100000000 ] - [ -0.0039195200000000, -0.0058268100000000, 0.0059270600000000 ] - [ -0.0039434500000000, -0.0058276200000000, 0.0059390900000000 ] - [ 0.0041427400000000, 0.0057562600000000, 0.0059541200000000 ] - [ 0.0041354400000000, 0.0057846300000000, 0.0059220600000000 ] - [ 0.0068016600000000, -0.0022846800000000, -0.0134985400000000 ] - [ 0.0066727800000000, -0.0023305200000000, -0.0134558300000000 ] - [ -0.0064497200000000, 0.0023580400000000, -0.0134717700000000 ] - [ -0.0065294500000000, 0.0022955100000000, -0.0134520600000000 ] - [ 0.0131818700000000, -0.0009089300000000, -0.0178294600000000 ] - [ 0.0064862400000000, 0.0023531600000000, -0.0134302100000000 ] - [ -0.0070420200000000, -0.0030709700000000, -0.0137543300000000 ] - [ -0.0067014500000000, -0.0023639100000000, -0.0133870100000000 ] - [ -0.0084094300000000, 0.0171167800000000, 0.0066873700000000 ] - [ -0.0085614200000000, 0.0170497000000000, 0.0067749100000000 ] - [ 0.0087778400000000, -0.0170155200000000, 0.0068189900000000 ] - [ 0.0086724700000000, -0.0170694500000000, 0.0068201200000000 ] - [ -0.0086779000000000, -0.0171365700000000, 0.0071744600000000 ] - [ -0.0086316000000000, -0.0170904200000000, 0.0068789700000000 ] - [ 0.0076777300000000, 0.0166092700000000, 0.0066057600000000 ] - [ 0.0083757100000000, 0.0173813100000000, 0.0068490900000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0042476000000000, -0.0080656400000000, -0.0040689300000000 ] - [ -0.0026297800000000, -0.0077653400000000, -0.0044519400000000 ] - [ 0.0029949100000000, 0.0077548500000000, -0.0044260300000000 ] - [ 0.0029004200000000, 0.0077066800000000, -0.0044056700000000 ] - [ -0.0044375900000000, 0.0078827200000000, -0.0054446900000000 ] - [ -0.0028581500000000, 0.0079372500000000, -0.0042222500000000 ] - [ 0.0026926500000000, -0.0078565500000000, -0.0049885700000000 ] - [ 0.0027636000000000, -0.0075634600000000, -0.0043405900000000 ] - [ 0.0021157900000000, -0.0451665200000000, -0.0162048900000000 ] - [ -0.0017538100000000, -0.0437519700000000, -0.0125187900000000 ] - [ 0.0013012300000000, 0.0436357000000000, -0.0126057300000000 ] - [ 0.0013336400000000, 0.0438024100000000, -0.0124236700000000 ] - [ -0.0013666100000000, 0.0438693500000000, -0.0124766800000000 ] - [ -0.0014032300000000, 0.0438491900000000, -0.0124660900000000 ] - [ 0.0017263800000000, -0.0441164100000000, -0.0126957900000000 ] - [ 0.0015853500000000, -0.0438621100000000, -0.0125078600000000 ] - [ -0.0057374400000000, -0.0007515000000000, 0.0101870600000000 ] - [ -0.0058297200000000, -0.0009497300000000, 0.0103634800000000 ] - [ 0.0062088900000000, 0.0010026300000000, 0.0103141100000000 ] - [ 0.0058031200000000, 0.0009921300000000, 0.0103565300000000 ] - [ -0.0056467200000000, 0.0009715700000000, 0.0103477300000000 ] - [ -0.0056972600000000, 0.0009473600000000, 0.0102658800000000 ] - [ 0.0054907800000000, 0.0002087800000000, 0.0103653900000000 ] - [ 0.0059546000000000, -0.0001035600000000, 0.0103573600000000 ] - [ 0.0180876000000000, -0.0059791700000000, 0.0039267900000000 ] - [ 0.0176309500000000, -0.0058206300000000, 0.0032879100000000 ] - [ -0.0172846200000000, 0.0059558600000000, 0.0028506800000000 ] - [ -0.0174841500000000, 0.0053714300000000, 0.0031218800000000 ] - [ 0.0178108800000000, 0.0057533500000000, 0.0033914500000000 ] - [ 0.0177023700000000, 0.0056898500000000, 0.0033252300000000 ] - [ -0.0177560000000000, -0.0056110800000000, 0.0032146000000000 ] - [ -0.0175063400000000, -0.0056245000000000, 0.0034419100000000 ] - [ -0.0075954800000000, 0.0035511000000000, 0.0131262300000000 ] - [ -0.0077132800000000, 0.0035439500000000, 0.0131084400000000 ] - [ 0.0080615000000000, -0.0036140700000000, 0.0130903900000000 ] - [ 0.0080244400000000, -0.0035766400000000, 0.0130462800000000 ] - [ -0.0083140700000000, -0.0031349700000000, 0.0129104000000000 ] - [ -0.0079876200000000, -0.0035671900000000, 0.0130701900000000 ] - [ 0.0076677700000000, 0.0012648000000000, 0.0139088900000000 ] - [ 0.0075331600000000, 0.0036245900000000, 0.0130392300000000 ] - [ 0.0091244400000000, 0.0217886700000000, 0.0182627900000000 ] - [ 0.0091924200000000, 0.0215358800000000, 0.0181804400000000 ] - [ -0.0090139000000000, -0.0216751600000000, 0.0181508200000000 ] - [ -0.0090186400000000, -0.0217276600000000, 0.0182193000000000 ] - [ 0.0084760800000000, -0.0223429800000000, 0.0182750800000000 ] - [ 0.0090458500000000, -0.0217725300000000, 0.0181565900000000 ] - [ -0.0076201500000000, 0.0249653800000000, 0.0201711500000000 ] - [ -0.0092056800000000, 0.0216382900000000, 0.0181052400000000 ] - [ 0.0025835500000000, -0.0014536100000000, -0.0052186000000000 ] - [ 0.0025799600000000, 0.0004800400000000, -0.0056831700000000 ] - [ -0.0045514100000000, -0.0000049600000000, -0.0041081400000000 ] - [ -0.0024407100000000, -0.0003234600000000, -0.0059844100000000 ] - [ 0.0022618800000000, -0.0005670000000000, -0.0059245400000000 ] - [ 0.0023963800000000, -0.0005009800000000, -0.0058286000000000 ] - [ -0.0031276900000000, 0.0006945700000000, -0.0059824600000000 ] - [ -0.0029076100000000, 0.0004852800000000, -0.0058939300000000 ] - [ 0.0001061700000000, 0.0038602400000000, -0.0102100900000000 ] - [ 0.0002728400000000, 0.0033826200000000, -0.0102234000000000 ] - [ -0.0036321000000000, -0.0027827800000000, 0.0003184800000000 ] - [ -0.0035726000000000, -0.0028262000000000, 0.0002777200000000 ] - [ 0.0035096000000000, 0.0029064200000000, 0.0003559300000000 ] - [ 0.0035067500000000, 0.0027607700000000, 0.0003583300000000 ] - [ -0.0068208400000000, 0.0029963200000000, -0.0028855100000000 ] - [ -0.0034815200000000, 0.0027332500000000, 0.0002428600000000 ] - [ 0.0018319900000000, 0.0022300500000000, 0.0000952000000000 ] - [ 0.0018909800000000, 0.0022897400000000, 0.0001676900000000 ] - [ -0.0020590800000000, -0.0022640600000000, 0.0001319400000000 ] - [ -0.0020330400000000, -0.0022708000000000, 0.0001491100000000 ] - [ 0.0024843400000000, -0.0020949700000000, -0.0000181700000000 ] - [ 0.0021515900000000, -0.0028598600000000, -0.0007411100000000 ] - [ -0.0017454400000000, 0.0023062600000000, 0.0003008000000000 ] - [ -0.0016796700000000, 0.0020625600000000, 0.0001037200000000 ] - [ -0.0145409200000000, -0.0032000600000000, -0.0033539400000000 ] - [ -0.0076082400000000, 0.0050329500000000, -0.0051310200000000 ] - [ 0.0075481900000000, -0.0048675100000000, -0.0050250600000000 ] - [ 0.0075789300000000, -0.0048657500000000, -0.0050625800000000 ] - [ -0.0080823900000000, -0.0050619500000000, -0.0050319200000000 ] - [ -0.0077143200000000, -0.0049026700000000, -0.0051422800000000 ] - [ 0.0076451800000000, 0.0049752700000000, -0.0051551200000000 ] - [ 0.0076289800000000, 0.0048853900000000, -0.0051604500000000 ] - [ 0.0219534900000000, 0.0087535300000000, -0.0086227000000000 ] - [ 0.0022991800000000, 0.0053679200000000, -0.0066811300000000 ] - [ -0.0019901900000000, -0.0052803700000000, -0.0066589500000000 ] - [ -0.0021213300000000, -0.0053315600000000, -0.0066997800000000 ] - [ 0.0021836200000000, -0.0053701700000000, -0.0067166900000000 ] - [ 0.0021173600000000, -0.0053400800000000, -0.0066783400000000 ] - [ -0.0022423300000000, 0.0054682700000000, -0.0066584600000000 ] - [ -0.0022424400000000, 0.0053928300000000, -0.0067362600000000 ] - [ -0.0003074300000000, -0.0033528000000000, -0.0101605000000000 ] - [ -0.0002695200000000, -0.0033396900000000, -0.0100662200000000 ] - [ 0.0034133800000000, -0.0028451600000000, 0.0002641400000000 ] - [ 0.0035022000000000, -0.0027954600000000, 0.0003176600000000 ] - [ -0.0003831700000000, 0.0033777300000000, -0.0101693700000000 ] - [ -0.0003394200000000, 0.0034044600000000, -0.0101807300000000 ] - [ -0.0027541100000000, -0.0025749800000000, -0.0088711400000000 ] - [ 0.0003343200000000, -0.0034919400000000, -0.0099651300000000 ] - [ -0.0033639100000000, 0.0057439500000000, 0.0058772000000000 ] - [ -0.0039433000000000, 0.0057689500000000, 0.0059715000000000 ] - [ 0.0032671800000000, -0.0061990600000000, 0.0046044900000000 ] - [ 0.0041281100000000, -0.0058476500000000, 0.0059521700000000 ] - [ -0.0041083600000000, -0.0058129700000000, 0.0059925800000000 ] - [ -0.0040858600000000, -0.0058116900000000, 0.0059794200000000 ] - [ 0.0038829700000000, 0.0058857000000000, 0.0059637200000000 ] - [ 0.0038924200000000, 0.0058594000000000, 0.0059960100000000 ] - [ 0.0063885200000000, -0.0023809500000000, -0.0134167500000000 ] - [ 0.0065164000000000, -0.0023354300000000, -0.0134615200000000 ] - [ -0.0067403100000000, 0.0023072400000000, -0.0134452900000000 ] - [ -0.0066608500000000, 0.0023713100000000, -0.0134656800000000 ] - [ -0.0002595000000000, 0.0057594300000000, -0.0088663000000000 ] - [ 0.0067047200000000, 0.0023134600000000, -0.0134875000000000 ] - [ -0.0061412300000000, -0.0015918400000000, -0.0131620300000000 ] - [ -0.0064858800000000, -0.0023018800000000, -0.0135316400000000 ] - [ -0.0087991500000000, 0.0170062300000000, 0.0069341400000000 ] - [ -0.0086452100000000, 0.0170751000000000, 0.0068465500000000 ] - [ 0.0084270500000000, -0.0171072000000000, 0.0068025200000000 ] - [ 0.0085316700000000, -0.0170532700000000, 0.0068004200000000 ] - [ -0.0085318500000000, -0.0169841300000000, 0.0064429200000000 ] - [ -0.0085722500000000, -0.0170330000000000, 0.0067426000000000 ] - [ 0.0095161200000000, 0.0175114100000000, 0.0070157600000000 ] - [ 0.0088281800000000, 0.0167349000000000, 0.0067697700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0022785300000000, -0.0076280400000000, -0.0046645400000000 ] - [ -0.0027830200000000, -0.0079180700000000, -0.0044121400000000 ] - [ 0.0027081700000000, 0.0077722500000000, -0.0043743000000000 ] - [ 0.0027496900000000, 0.0077004300000000, -0.0044239400000000 ] - [ -0.0038863500000000, 0.0073062600000000, -0.0051162000000000 ] - [ -0.0026864000000000, 0.0074339400000000, -0.0046064900000000 ] - [ 0.0030018700000000, -0.0073546600000000, -0.0046397000000000 ] - [ 0.0028684500000000, -0.0084014800000000, -0.0047557600000000 ] - [ -0.0001809000000000, -0.0273636400000000, 0.0057317600000000 ] - [ -0.0013311700000000, -0.0441291700000000, -0.0124612700000000 ] - [ 0.0014501400000000, 0.0439191100000000, -0.0125492500000000 ] - [ 0.0016242500000000, 0.0437191700000000, -0.0124646600000000 ] - [ -0.0015789400000000, 0.0439125000000000, -0.0124698300000000 ] - [ -0.0015319100000000, 0.0437963900000000, -0.0124724400000000 ] - [ 0.0014417700000000, -0.0438471800000000, -0.0125265100000000 ] - [ 0.0015145800000000, -0.0438771600000000, -0.0124466900000000 ] - [ -0.0059913900000000, -0.0007874800000000, 0.0101460100000000 ] - [ -0.0057304400000000, -0.0011092800000000, 0.0102320100000000 ] - [ 0.0049789200000000, 0.0010674000000000, 0.0104848600000000 ] - [ 0.0058194600000000, 0.0009005900000000, 0.0103739300000000 ] - [ -0.0058842700000000, 0.0010665300000000, 0.0103358900000000 ] - [ -0.0058383800000000, 0.0009188200000000, 0.0103489200000000 ] - [ 0.0055671500000000, -0.0000890900000000, 0.0108700200000000 ] - [ 0.0055480500000000, -0.0017193700000000, 0.0103782000000000 ] - [ 0.0177930400000000, -0.0044070400000000, 0.0015692300000000 ] - [ 0.0175914000000000, -0.0056894000000000, 0.0032410800000000 ] - [ -0.0180754900000000, 0.0056072800000000, 0.0037619400000000 ] - [ -0.0174306600000000, 0.0053890100000000, 0.0031962100000000 ] - [ 0.0175870000000000, 0.0058213600000000, 0.0033261900000000 ] - [ 0.0175792700000000, 0.0056310800000000, 0.0033473400000000 ] - [ -0.0174021700000000, -0.0054990900000000, 0.0036213000000000 ] - [ -0.0177382900000000, -0.0058579000000000, 0.0032191200000000 ] - [ -0.0079028100000000, 0.0036112000000000, 0.0130447500000000 ] - [ -0.0078530700000000, 0.0035024500000000, 0.0130693200000000 ] - [ 0.0079329300000000, -0.0035608900000000, 0.0131006200000000 ] - [ 0.0077129300000000, -0.0035855500000000, 0.0131370600000000 ] - [ -0.0076677400000000, -0.0032133900000000, 0.0128108900000000 ] - [ -0.0077547500000000, -0.0036969300000000, 0.0130583900000000 ] - [ 0.0095958200000000, 0.0084130600000000, 0.0137382700000000 ] - [ 0.0077908200000000, 0.0036698100000000, 0.0130990800000000 ] - [ 0.0087868100000000, 0.0215645000000000, 0.0181074300000000 ] - [ 0.0091748500000000, 0.0216705900000000, 0.0182204900000000 ] - [ -0.0091374700000000, -0.0216883200000000, 0.0181045700000000 ] - [ -0.0090967900000000, -0.0216254100000000, 0.0182057800000000 ] - [ 0.0087845800000000, -0.0213501000000000, 0.0186980500000000 ] - [ 0.0091278800000000, -0.0218699200000000, 0.0180982700000000 ] - [ -0.0125615500000000, 0.0276779100000000, 0.0337063900000000 ] - [ -0.0091077300000000, 0.0214904100000000, 0.0181930800000000 ] - [ 0.0025132600000000, -0.0006801400000000, -0.0067874100000000 ] - [ 0.0025197200000000, 0.0008376200000000, -0.0058346800000000 ] - [ 0.0006414700000000, -0.0016223900000000, -0.0088499900000000 ] - [ -0.0026611000000000, -0.0001976100000000, -0.0058064800000000 ] - [ 0.0025935900000000, -0.0005917000000000, -0.0057512100000000 ] - [ 0.0025747400000000, -0.0004462200000000, -0.0057857200000000 ] - [ -0.0032579500000000, 0.0003471300000000, -0.0065475300000000 ] - [ -0.0021288500000000, 0.0006690500000000, -0.0055856000000000 ] - [ 0.0003002800000000, 0.0034611100000000, -0.0101442800000000 ] - [ 0.0003509500000000, 0.0034564500000000, -0.0101424600000000 ] - [ -0.0036399000000000, -0.0028092900000000, 0.0003532100000000 ] - [ -0.0034656300000000, -0.0027449300000000, 0.0003392600000000 ] - [ 0.0034967400000000, 0.0027163000000000, 0.0003746700000000 ] - [ 0.0034889000000000, 0.0029497500000000, 0.0001686400000000 ] - [ -0.0013358500000000, 0.0013253500000000, 0.0014627500000000 ] - [ -0.0035462200000000, 0.0029345400000000, 0.0003351900000000 ] - [ 0.0019838300000000, 0.0021941400000000, 0.0001597400000000 ] - [ 0.0019845700000000, 0.0023288900000000, 0.0001464900000000 ] - [ -0.0019485100000000, -0.0023487600000000, 0.0001542500000000 ] - [ -0.0019302400000000, -0.0022390400000000, 0.0001611500000000 ] - [ 0.0019312300000000, -0.0019460900000000, -0.0001764300000000 ] - [ 0.0016372700000000, -0.0014158100000000, 0.0011483500000000 ] - [ -0.0020466000000000, 0.0023423100000000, -0.0000456200000000 ] - [ -0.0020898800000000, 0.0023468300000000, 0.0005863300000000 ] - [ 0.0011574200000000, 0.0121175900000000, -0.0074229900000000 ] - [ -0.0077071600000000, 0.0050737100000000, -0.0050222000000000 ] - [ 0.0077488400000000, -0.0048660900000000, -0.0052322500000000 ] - [ 0.0075833900000000, -0.0049175600000000, -0.0050821600000000 ] - [ -0.0077249600000000, -0.0050971900000000, -0.0051148600000000 ] - [ -0.0076097100000000, -0.0048097200000000, -0.0051621000000000 ] - [ 0.0076195100000000, 0.0047234100000000, -0.0051117900000000 ] - [ 0.0077276800000000, 0.0050493300000000, -0.0050896400000000 ] - [ -0.0015477800000000, -0.0308841500000000, -0.0366954800000000 ] - [ 0.0021792900000000, 0.0055473900000000, -0.0066729700000000 ] - [ -0.0022680600000000, -0.0054753600000000, -0.0066383800000000 ] - [ -0.0022169100000000, -0.0052812900000000, -0.0066803700000000 ] - [ 0.0021795800000000, -0.0053771300000000, -0.0066410100000000 ] - [ 0.0022087900000000, -0.0053366900000000, -0.0066919400000000 ] - [ -0.0021546400000000, 0.0053522900000000, -0.0067097100000000 ] - [ -0.0020791100000000, 0.0053521200000000, -0.0066035000000000 ] - [ -0.0003489000000000, -0.0033751300000000, -0.0102733000000000 ] - [ 0.0003132100000000, -0.0028140800000000, -0.0091805900000000 ] - [ 0.0035882800000000, -0.0028480300000000, 0.0003138500000000 ] - [ 0.0034949500000000, -0.0027430400000000, 0.0003212800000000 ] - [ -0.0002263200000000, 0.0033200800000000, -0.0102247800000000 ] - [ -0.0003056500000000, 0.0034569500000000, -0.0101650000000000 ] - [ -0.0006212000000000, -0.0039581200000000, -0.0100775200000000 ] - [ 0.0003171000000000, -0.0032509800000000, -0.0103171700000000 ] - [ -0.0045394400000000, 0.0050715500000000, 0.0071845500000000 ] - [ -0.0040708800000000, 0.0059965100000000, 0.0058868600000000 ] - [ 0.0050799900000000, -0.0065076800000000, 0.0071363700000000 ] - [ 0.0038917400000000, -0.0056585000000000, 0.0059405100000000 ] - [ -0.0039168400000000, -0.0058610400000000, 0.0059904200000000 ] - [ -0.0040189400000000, -0.0057996100000000, 0.0059434500000000 ] - [ 0.0040105100000000, 0.0058808600000000, 0.0060125100000000 ] - [ 0.0040197100000000, 0.0057521400000000, 0.0059049200000000 ] - [ 0.0066880600000000, -0.0024454300000000, -0.0134586600000000 ] - [ 0.0066183800000000, -0.0022639800000000, -0.0134618600000000 ] - [ -0.0065601700000000, 0.0022878900000000, -0.0134920700000000 ] - [ -0.0065647600000000, 0.0023480700000000, -0.0134404800000000 ] - [ 0.0014600600000000, 0.0033731300000000, -0.0109976000000000 ] - [ 0.0066007700000000, 0.0024294000000000, -0.0134527100000000 ] - [ -0.0067552000000000, -0.0025673700000000, -0.0136760300000000 ] - [ -0.0065954900000000, -0.0022679600000000, -0.0133879500000000 ] - [ -0.0085675500000000, 0.0170910800000000, 0.0068222700000000 ] - [ -0.0085665600000000, 0.0170611400000000, 0.0068074500000000 ] - [ 0.0087278000000000, -0.0170320400000000, 0.0067553300000000 ] - [ 0.0086079100000000, -0.0170444800000000, 0.0068078800000000 ] - [ -0.0086128000000000, -0.0171743700000000, 0.0068462100000000 ] - [ -0.0086284600000000, -0.0170354100000000, 0.0068896300000000 ] - [ 0.0065144600000000, 0.0197366800000000, 0.0036635500000000 ] - [ 0.0086045900000000, 0.0175101700000000, 0.0068246300000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032848800000000, -0.0078599900000000, -0.0041360200000000 ] - [ -0.0027868200000000, -0.0075660400000000, -0.0043852300000000 ] - [ 0.0028619700000000, 0.0077105600000000, -0.0044234900000000 ] - [ 0.0028209200000000, 0.0077824200000000, -0.0043738400000000 ] - [ -0.0016865800000000, 0.0081657500000000, -0.0036896800000000 ] - [ -0.0028827900000000, 0.0080500300000000, -0.0041912700000000 ] - [ 0.0025684300000000, -0.0081366500000000, -0.0041483100000000 ] - [ 0.0027005900000000, -0.0070767900000000, -0.0040372900000000 ] - [ -0.0026819700000000, -0.0597469200000000, -0.0299516000000000 ] - [ -0.0016663500000000, -0.0435590800000000, -0.0124877700000000 ] - [ 0.0015504700000000, 0.0437686500000000, -0.0123983900000000 ] - [ 0.0013733700000000, 0.0439686900000000, -0.0124829200000000 ] - [ -0.0014176800000000, 0.0437752100000000, -0.0124807700000000 ] - [ -0.0014652000000000, 0.0438913900000000, -0.0124766800000000 ] - [ 0.0015581800000000, -0.0438446000000000, -0.0124219700000000 ] - [ 0.0014849800000000, -0.0438134000000000, -0.0125011900000000 ] - [ -0.0055505900000000, -0.0011686600000000, 0.0104787000000000 ] - [ -0.0058174000000000, -0.0008555400000000, 0.0104034600000000 ] - [ 0.0065766100000000, 0.0008957700000000, 0.0101473100000000 ] - [ 0.0057289300000000, 0.0010623200000000, 0.0102607800000000 ] - [ -0.0056661600000000, 0.0008955200000000, 0.0102984200000000 ] - [ -0.0057105600000000, 0.0010436900000000, 0.0102862000000000 ] - [ 0.0059873900000000, -0.0018803500000000, 0.0097563500000000 ] - [ 0.0060050000000000, -0.0002438600000000, 0.0102568300000000 ] - [ 0.0174705100000000, -0.0069873800000000, 0.0050676000000000 ] - [ 0.0176685500000000, -0.0057076300000000, 0.0034152900000000 ] - [ -0.0171852200000000, 0.0057866700000000, 0.0028949900000000 ] - [ -0.0178309600000000, 0.0060100800000000, 0.0034590300000000 ] - [ 0.0176722900000000, 0.0055758500000000, 0.0033288200000000 ] - [ 0.0176810300000000, 0.0057666200000000, 0.0033070300000000 ] - [ -0.0178589200000000, -0.0059053300000000, 0.0030307000000000 ] - [ -0.0175206000000000, -0.0055428500000000, 0.0034354600000000 ] - [ -0.0077712600000000, 0.0035203100000000, 0.0131042600000000 ] - [ -0.0078212400000000, 0.0036297200000000, 0.0130801100000000 ] - [ 0.0077400000000000, -0.0035745700000000, 0.0130477600000000 ] - [ 0.0079626800000000, -0.0035501500000000, 0.0130113700000000 ] - [ -0.0080084100000000, -0.0039177600000000, 0.0133327400000000 ] - [ -0.0079193100000000, -0.0034374000000000, 0.0130920000000000 ] - [ 0.0059013300000000, -0.0015260300000000, 0.0124258600000000 ] - [ 0.0078803700000000, 0.0034743100000000, 0.0130525100000000 ] - [ 0.0094411000000000, 0.0217441400000000, 0.0181810300000000 ] - [ 0.0090515400000000, 0.0216374900000000, 0.0180687800000000 ] - [ -0.0090889700000000, -0.0216228200000000, 0.0181864700000000 ] - [ -0.0091285400000000, -0.0216861000000000, 0.0180859800000000 ] - [ 0.0094392400000000, -0.0219633500000000, 0.0175918600000000 ] - [ 0.0090994000000000, -0.0214411000000000, 0.0181923500000000 ] - [ -0.0056365900000000, 0.0157853500000000, 0.0024613600000000 ] - [ -0.0091179000000000, 0.0218168600000000, 0.0181000400000000 ] - [ 0.0025360200000000, 0.0016936200000000, -0.0047895500000000 ] - [ 0.0025203500000000, 0.0002138600000000, -0.0057337200000000 ] - [ -0.0057032000000000, 0.0005784000000000, -0.0026901400000000 ] - [ -0.0023848000000000, -0.0008496600000000, -0.0057571800000000 ] - [ 0.0024502600000000, -0.0004558800000000, -0.0058167200000000 ] - [ 0.0024686800000000, -0.0006018700000000, -0.0057804500000000 ] - [ -0.0017777000000000, 0.0007077800000000, -0.0050038700000000 ] - [ -0.0029170100000000, 0.0003819100000000, -0.0059771000000000 ] - [ 0.0003350600000000, 0.0033707800000000, -0.0102005900000000 ] - [ 0.0002839000000000, 0.0033735600000000, -0.0102021600000000 ] - [ -0.0033729300000000, -0.0027956500000000, 0.0002743200000000 ] - [ -0.0035477600000000, -0.0028607700000000, 0.0002884200000000 ] - [ 0.0035179200000000, 0.0028851000000000, 0.0002514800000000 ] - [ 0.0035270800000000, 0.0026521900000000, 0.0004572500000000 ] - [ -0.0056936100000000, 0.0042723000000000, -0.0008480100000000 ] - [ -0.0034675700000000, 0.0026658400000000, 0.0002926600000000 ] - [ 0.0019512000000000, 0.0023649400000000, 0.0001644700000000 ] - [ 0.0019497200000000, 0.0022287300000000, 0.0001791700000000 ] - [ -0.0019846900000000, -0.0022132100000000, 0.0001714100000000 ] - [ -0.0020031000000000, -0.0023234800000000, 0.0001634800000000 ] - [ 0.0019798800000000, -0.0025797100000000, 0.0004910500000000 ] - [ 0.0022966800000000, -0.0031505100000000, -0.0008257900000000 ] - [ -0.0018870900000000, 0.0022156900000000, 0.0003719200000000 ] - [ -0.0018430200000000, 0.0022102000000000, -0.0002625200000000 ] - [ -0.0161757900000000, -0.0021169000000000, -0.0028998000000000 ] - [ -0.0075996300000000, 0.0047171600000000, -0.0052647600000000 ] - [ 0.0075589600000000, -0.0049315500000000, -0.0050514800000000 ] - [ 0.0077243600000000, -0.0048796400000000, -0.0052035300000000 ] - [ -0.0075825000000000, -0.0047002300000000, -0.0051703600000000 ] - [ -0.0076975900000000, -0.0049876600000000, -0.0051226600000000 ] - [ 0.0076865100000000, 0.0050714800000000, -0.0051732300000000 ] - [ 0.0075784900000000, 0.0047427300000000, -0.0051969900000000 ] - [ 0.0056501100000000, 0.0412317800000000, 0.0226695600000000 ] - [ 0.0021885500000000, 0.0051756000000000, -0.0066968100000000 ] - [ -0.0020987100000000, -0.0052553100000000, -0.0067313400000000 ] - [ -0.0021508700000000, -0.0054500800000000, -0.0066897700000000 ] - [ 0.0021899200000000, -0.0053543500000000, -0.0067287700000000 ] - [ 0.0021598400000000, -0.0053946800000000, -0.0066774700000000 ] - [ -0.0022128500000000, 0.0053735400000000, -0.0066592200000000 ] - [ -0.0022887800000000, 0.0053732100000000, -0.0067663700000000 ] - [ -0.0002849500000000, -0.0034632300000000, -0.0100699200000000 ] - [ -0.0009485800000000, -0.0040271700000000, -0.0111638800000000 ] - [ 0.0034269400000000, -0.0027560200000000, 0.0003138800000000 ] - [ 0.0035198900000000, -0.0028624300000000, 0.0003065700000000 ] - [ -0.0004064500000000, 0.0035122300000000, -0.0101215800000000 ] - [ -0.0003277500000000, 0.0033752800000000, -0.0101809400000000 ] - [ 0.0012572800000000, -0.0028741900000000, -0.0102716000000000 ] - [ 0.0003170300000000, -0.0035864400000000, -0.0100260500000000 ] - [ -0.0034837700000000, 0.0065736600000000, 0.0047121000000000 ] - [ -0.0039545300000000, 0.0056421600000000, 0.0060323600000000 ] - [ 0.0029350600000000, -0.0051324900000000, 0.0047737400000000 ] - [ 0.0041354200000000, -0.0059845100000000, 0.0059793900000000 ] - [ -0.0041100200000000, -0.0057810600000000, 0.0059299100000000 ] - [ -0.0040094100000000, -0.0058417700000000, 0.0059757400000000 ] - [ 0.0040155600000000, 0.0057587200000000, 0.0059058400000000 ] - [ 0.0040082600000000, 0.0058899200000000, 0.0060133100000000 ] - [ 0.0065012500000000, -0.0022221500000000, -0.0134570700000000 ] - [ 0.0065712300000000, -0.0024046600000000, -0.0134551200000000 ] - [ -0.0066292700000000, 0.0023766100000000, -0.0134252500000000 ] - [ -0.0066247700000000, 0.0023165300000000, -0.0134770800000000 ] - [ 0.0116697400000000, 0.0012946200000000, -0.0158701300000000 ] - [ 0.0065885900000000, 0.0022353300000000, -0.0134641500000000 ] - [ -0.0064323900000000, -0.0020987500000000, -0.0132399100000000 ] - [ -0.0065934000000000, -0.0023969000000000, -0.0135321300000000 ] - [ -0.0086406000000000, 0.0170310800000000, 0.0068002800000000 ] - [ -0.0086396800000000, 0.0170615000000000, 0.0068140700000000 ] - [ 0.0084765300000000, -0.0170933500000000, 0.0068663800000000 ] - [ 0.0085966300000000, -0.0170798800000000, 0.0068130100000000 ] - [ -0.0085941500000000, -0.0169517700000000, 0.0067771500000000 ] - [ -0.0085765500000000, -0.0170904600000000, 0.0067320500000000 ] - [ 0.0107526200000000, 0.0142329100000000, 0.0101041400000000 ] - [ 0.0085999600000000, 0.0166043300000000, 0.0067950100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0032420100000000, -0.0078903400000000, -0.0042620600000000 ] - [ -0.0027883000000000, -0.0077908700000000, -0.0043150700000000 ] - [ 0.0028586400000000, 0.0077626900000000, -0.0044457400000000 ] - [ 0.0028018100000000, 0.0077158200000000, -0.0044260100000000 ] - [ -0.0022735700000000, 0.0074411200000000, -0.0046780000000000 ] - [ -0.0028318500000000, 0.0078313200000000, -0.0042885700000000 ] - [ 0.0028709300000000, -0.0082635300000000, -0.0043118000000000 ] - [ 0.0027628100000000, -0.0079864700000000, -0.0047681100000000 ] - [ 0.0030931500000000, -0.0211241700000000, 0.0043566300000000 ] - [ -0.0015640000000000, -0.0438255100000000, -0.0124769300000000 ] - [ 0.0014284300000000, 0.0436784100000000, -0.0126233300000000 ] - [ 0.0014661800000000, 0.0438937500000000, -0.0125233100000000 ] - [ -0.0014593600000000, 0.0438051900000000, -0.0124569800000000 ] - [ -0.0014704800000000, 0.0438338300000000, -0.0124507800000000 ] - [ 0.0018828500000000, -0.0439588100000000, -0.0126350400000000 ] - [ 0.0014500100000000, -0.0438482900000000, -0.0124968900000000 ] - [ -0.0054562900000000, -0.0005040600000000, 0.0095665700000000 ] - [ -0.0058218200000000, -0.0010582100000000, 0.0102805000000000 ] - [ 0.0061574100000000, 0.0008950900000000, 0.0103384900000000 ] - [ 0.0058068200000000, 0.0010013000000000, 0.0103355000000000 ] - [ -0.0058086200000000, 0.0010100900000000, 0.0102130900000000 ] - [ -0.0057505800000000, 0.0009402700000000, 0.0102753300000000 ] - [ 0.0058840700000000, -0.0009454000000000, 0.0098821000000000 ] - [ 0.0056568100000000, -0.0011283800000000, 0.0104386700000000 ] - [ 0.0176682400000000, -0.0061124900000000, 0.0041612600000000 ] - [ 0.0175680800000000, -0.0062408000000000, 0.0032326800000000 ] - [ -0.0173232600000000, 0.0058924100000000, 0.0029345800000000 ] - [ -0.0173757400000000, 0.0052178200000000, 0.0030708600000000 ] - [ 0.0176382800000000, 0.0057044000000000, 0.0033572100000000 ] - [ 0.0176554800000000, 0.0056907400000000, 0.0033129900000000 ] - [ -0.0173389000000000, -0.0057662200000000, 0.0034833700000000 ] - [ -0.0176311500000000, -0.0057348600000000, 0.0033311500000000 ] - [ -0.0078062600000000, 0.0035859800000000, 0.0130501600000000 ] - [ -0.0078095300000000, 0.0035441200000000, 0.0130910100000000 ] - [ 0.0078363900000000, -0.0035491900000000, 0.0131111200000000 ] - [ 0.0078165600000000, -0.0035645700000000, 0.0130869800000000 ] - [ -0.0079690100000000, -0.0032300100000000, 0.0121543000000000 ] - [ -0.0078848600000000, -0.0036294200000000, 0.0129984400000000 ] - [ 0.0087388000000000, 0.0048719400000000, 0.0105647700000000 ] - [ 0.0078522900000000, 0.0035196100000000, 0.0132002200000000 ] - [ 0.0089748700000000, 0.0215760800000000, 0.0180551900000000 ] - [ 0.0091445200000000, 0.0216216700000000, 0.0181456200000000 ] - [ -0.0091033200000000, -0.0216992500000000, 0.0181677200000000 ] - [ -0.0091512100000000, -0.0215951500000000, 0.0181417600000000 ] - [ 0.0085144600000000, -0.0220375700000000, 0.0184322800000000 ] - [ 0.0090994700000000, -0.0217569400000000, 0.0181554400000000 ] - [ -0.0138307700000000, 0.0315735500000000, 0.0426594800000000 ] - [ -0.0091173100000000, 0.0215364400000000, 0.0181157100000000 ] - [ 0.0023562900000000, -0.0036133300000000, -0.0010542300000000 ] - [ 0.0025274700000000, 0.0007821600000000, -0.0054064400000000 ] - [ -0.0033455600000000, 0.0001224900000000, -0.0047920200000000 ] - [ -0.0024779600000000, -0.0003173200000000, -0.0060534400000000 ] - [ 0.0025493100000000, -0.0005659800000000, -0.0057849300000000 ] - [ 0.0024926100000000, -0.0004760700000000, -0.0057757700000000 ] - [ -0.0025006900000000, 0.0004881200000000, -0.0057215700000000 ] - [ -0.0024417400000000, 0.0005957200000000, -0.0058269600000000 ] - [ 0.0003975800000000, 0.0032495500000000, -0.0101601000000000 ] - [ 0.0003344700000000, 0.0034219600000000, -0.0102298500000000 ] - [ -0.0036064400000000, -0.0027938300000000, 0.0002864300000000 ] - [ -0.0035364600000000, -0.0027851900000000, 0.0002565800000000 ] - [ 0.0032158500000000, 0.0032679700000000, 0.0004134100000000 ] - [ 0.0034862600000000, 0.0027446000000000, 0.0003868000000000 ] - [ 0.0014399500000000, 0.0025990000000000, 0.0029118300000000 ] - [ -0.0034873100000000, 0.0028265000000000, 0.0003147300000000 ] - [ 0.0019066500000000, 0.0022577200000000, 0.0000968900000000 ] - [ 0.0019467500000000, 0.0022825400000000, 0.0001808200000000 ] - [ -0.0019710800000000, -0.0022836900000000, 0.0001877600000000 ] - [ -0.0019632800000000, -0.0022692400000000, 0.0001819800000000 ] - [ 0.0017051800000000, -0.0020448700000000, -0.0002808100000000 ] - [ 0.0021636500000000, -0.0026766400000000, -0.0003439400000000 ] - [ -0.0019218700000000, 0.0023250500000000, 0.0003533600000000 ] - [ -0.0020682700000000, 0.0023756600000000, 0.0004506600000000 ] - [ -0.0077074000000000, 0.0046780400000000, -0.0065968000000000 ] - [ -0.0076829400000000, 0.0048763200000000, -0.0052631900000000 ] - [ 0.0075879700000000, -0.0048718600000000, -0.0050082800000000 ] - [ 0.0075864700000000, -0.0049153500000000, -0.0050195200000000 ] - [ -0.0075311900000000, -0.0048317000000000, -0.0052688000000000 ] - [ -0.0076801300000000, -0.0049105900000000, -0.0051364300000000 ] - [ 0.0076362100000000, 0.0049298700000000, -0.0050087500000000 ] - [ 0.0077090900000000, 0.0049609900000000, -0.0051140000000000 ] - [ 0.0037770100000000, -0.0243831500000000, -0.0582822100000000 ] - [ 0.0021809300000000, 0.0053760400000000, -0.0067136600000000 ] - [ -0.0021564400000000, -0.0054119300000000, -0.0065582100000000 ] - [ -0.0021979800000000, -0.0053702300000000, -0.0066545500000000 ] - [ 0.0022146500000000, -0.0054090500000000, -0.0067364300000000 ] - [ 0.0021777200000000, -0.0053578900000000, -0.0067017400000000 ] - [ -0.0022346300000000, 0.0054446300000000, -0.0066153100000000 ] - [ -0.0021573000000000, 0.0053372100000000, -0.0066150800000000 ] - [ -0.0003005100000000, -0.0033511600000000, -0.0101397700000000 ] - [ -0.0000759600000000, -0.0033540300000000, -0.0095653800000000 ] - [ 0.0036493100000000, -0.0027462600000000, 0.0003607000000000 ] - [ 0.0035064200000000, -0.0028006900000000, 0.0003245300000000 ] - [ -0.0003434300000000, 0.0033740900000000, -0.0101238400000000 ] - [ -0.0003306300000000, 0.0034123500000000, -0.0101663600000000 ] - [ -0.0025652400000000, -0.0031429500000000, -0.0106627100000000 ] - [ 0.0003017900000000, -0.0033900700000000, -0.0102202500000000 ] - [ -0.0052533400000000, 0.0045126400000000, 0.0089405500000000 ] - [ -0.0039931600000000, 0.0058534800000000, 0.0059910300000000 ] - [ 0.0054120800000000, -0.0052675900000000, 0.0058577100000000 ] - [ 0.0040897200000000, -0.0058370100000000, 0.0059184500000000 ] - [ -0.0039973200000000, -0.0058326500000000, 0.0059959000000000 ] - [ -0.0040335600000000, -0.0058035700000000, 0.0059726900000000 ] - [ 0.0039313300000000, 0.0058870000000000, 0.0059031000000000 ] - [ 0.0040259800000000, 0.0058375800000000, 0.0059332000000000 ] - [ 0.0066651500000000, -0.0023129100000000, -0.0134690600000000 ] - [ 0.0065862800000000, -0.0023131000000000, -0.0134759700000000 ] - [ -0.0067121600000000, 0.0023577900000000, -0.0134272600000000 ] - [ -0.0066028200000000, 0.0023213800000000, -0.0134471300000000 ] - [ 0.0003778700000000, 0.0049598500000000, -0.0112737700000000 ] - [ 0.0066152500000000, 0.0023601200000000, -0.0134814500000000 ] - [ -0.0058371600000000, -0.0010150200000000, -0.0127540300000000 ] - [ -0.0066040300000000, -0.0023438500000000, -0.0133338800000000 ] - [ -0.0086466300000000, 0.0170354500000000, 0.0067824000000000 ] - [ -0.0086287300000000, 0.0171131900000000, 0.0068061500000000 ] - [ 0.0085466400000000, -0.0171245400000000, 0.0068466700000000 ] - [ 0.0085992200000000, -0.0170534200000000, 0.0068109700000000 ] - [ -0.0087348100000000, -0.0170605100000000, 0.0069643500000000 ] - [ -0.0085818100000000, -0.0169803000000000, 0.0067883400000000 ] - [ 0.0097069000000000, 0.0145547800000000, 0.0086358200000000 ] - [ 0.0086848500000000, 0.0175925600000000, 0.0068675100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0023242700000000, -0.0075948800000000, -0.0045331200000000 ] - [ -0.0027786700000000, -0.0076937500000000, -0.0044829200000000 ] - [ 0.0027108400000000, 0.0077212800000000, -0.0043522100000000 ] - [ 0.0027673500000000, 0.0077669300000000, -0.0043726800000000 ] - [ -0.0033039200000000, 0.0080517100000000, -0.0041171900000000 ] - [ -0.0027369500000000, 0.0076554500000000, -0.0045072200000000 ] - [ 0.0026983900000000, -0.0072331400000000, -0.0044734900000000 ] - [ 0.0028044700000000, -0.0074928600000000, -0.0040311600000000 ] - [ -0.0059331800000000, -0.0658112600000000, -0.0289447300000000 ] - [ -0.0014357000000000, -0.0438606700000000, -0.0124709900000000 ] - [ 0.0015710700000000, 0.0440107300000000, -0.0123202900000000 ] - [ 0.0015312100000000, 0.0437928100000000, -0.0124245300000000 ] - [ -0.0015379600000000, 0.0438808500000000, -0.0124909600000000 ] - [ -0.0015264200000000, 0.0438519800000000, -0.0124977500000000 ] - [ 0.0011163200000000, -0.0437285600000000, -0.0123109800000000 ] - [ 0.0015502700000000, -0.0438387800000000, -0.0124506500000000 ] - [ -0.0060792000000000, -0.0014478300000000, 0.0110450500000000 ] - [ -0.0057247100000000, -0.0009070200000000, 0.0103514400000000 ] - [ 0.0053966500000000, 0.0010680300000000, 0.0102941800000000 ] - [ 0.0057413400000000, 0.0009628500000000, 0.0102971900000000 ] - [ -0.0057376900000000, 0.0009540500000000, 0.0104192000000000 ] - [ -0.0057951600000000, 0.0010245400000000, 0.0103568100000000 ] - [ 0.0056659600000000, -0.0010161400000000, 0.0107557400000000 ] - [ 0.0058914300000000, -0.0008314100000000, 0.0101926700000000 ] - [ 0.0175939800000000, -0.0052565400000000, 0.0024985200000000 ] - [ 0.0176913800000000, -0.0051552000000000, 0.0034265100000000 ] - [ -0.0179342700000000, 0.0055015600000000, 0.0037190900000000 ] - [ -0.0178814900000000, 0.0061740600000000, 0.0035824500000000 ] - [ 0.0176229400000000, 0.0056887800000000, 0.0032991300000000 ] - [ 0.0176057800000000, 0.0057026900000000, 0.0033433500000000 ] - [ -0.0179119100000000, -0.0056328400000000, 0.0031764400000000 ] - [ -0.0176277500000000, -0.0056613800000000, 0.0033254400000000 ] - [ -0.0078710300000000, 0.0035480300000000, 0.0130964800000000 ] - [ -0.0078672900000000, 0.0035902600000000, 0.0130558900000000 ] - [ 0.0078437900000000, -0.0035866000000000, 0.0130359500000000 ] - [ 0.0078627100000000, -0.0035712200000000, 0.0130600500000000 ] - [ -0.0077106700000000, -0.0038975000000000, 0.0139682900000000 ] - [ -0.0077935900000000, -0.0035065300000000, 0.0131482200000000 ] - [ 0.0069771500000000, 0.0023137700000000, 0.0155794900000000 ] - [ 0.0078265800000000, 0.0036178200000000, 0.0129491500000000 ] - [ 0.0092519300000000, 0.0217281700000000, 0.0182358000000000 ] - [ 0.0090853300000000, 0.0216826300000000, 0.0181484800000000 ] - [ -0.0091235700000000, -0.0216073500000000, 0.0181248000000000 ] - [ -0.0090757200000000, -0.0217117900000000, 0.0181501000000000 ] - [ 0.0096985300000000, -0.0212751600000000, 0.0178640300000000 ] - [ 0.0091288000000000, -0.0215507600000000, 0.0181366500000000 ] - [ -0.0041085800000000, 0.0112176200000000, -0.0077647000000000 ] - [ -0.0091104600000000, 0.0217696400000000, 0.0181774900000000 ] - [ 0.0027004300000000, 0.0045973300000000, -0.0105586900000000 ] - [ 0.0025137700000000, 0.0002725100000000, -0.0061582800000000 ] - [ -0.0017139200000000, -0.0011644300000000, -0.0067575800000000 ] - [ -0.0025697500000000, -0.0007260000000000, -0.0055113900000000 ] - [ 0.0024942600000000, -0.0004798900000000, -0.0057820700000000 ] - [ 0.0025502100000000, -0.0005706800000000, -0.0057907000000000 ] - [ -0.0025475500000000, 0.0005626700000000, -0.0058406000000000 ] - [ -0.0026048300000000, 0.0004570700000000, -0.0057373700000000 ] - [ 0.0002329000000000, 0.0035837000000000, -0.0101819600000000 ] - [ 0.0002963100000000, 0.0034101600000000, -0.0101138600000000 ] - [ -0.0034090100000000, -0.0028121300000000, 0.0003422600000000 ] - [ -0.0034784800000000, -0.0028205100000000, 0.0003722300000000 ] - [ 0.0037980400000000, 0.0023398900000000, 0.0002146700000000 ] - [ 0.0035278500000000, 0.0028611000000000, 0.0002400100000000 ] - [ -0.0082977800000000, 0.0030151600000000, -0.0021944800000000 ] - [ -0.0035285800000000, 0.0027764000000000, 0.0003117300000000 ] - [ 0.0020262700000000, 0.0022996700000000, 0.0002320600000000 ] - [ 0.0019872800000000, 0.0022752100000000, 0.0001478200000000 ] - [ -0.0019628400000000, -0.0022761500000000, 0.0001398900000000 ] - [ -0.0019702000000000, -0.0022900900000000, 0.0001466700000000 ] - [ 0.0022232800000000, -0.0025052200000000, 0.0006022500000000 ] - [ 0.0017758400000000, -0.0018858100000000, 0.0006656000000000 ] - [ -0.0020112400000000, 0.0022349400000000, -0.0000237700000000 ] - [ -0.0018652100000000, 0.0021816200000000, -0.0001204400000000 ] - [ -0.0076309600000000, 0.0050982500000000, -0.0036619800000000 ] - [ -0.0076253000000000, 0.0049141800000000, -0.0050236200000000 ] - [ 0.0077213500000000, -0.0049194600000000, -0.0052758900000000 ] - [ 0.0077233600000000, -0.0048763200000000, -0.0052642900000000 ] - [ -0.0077783100000000, -0.0049589400000000, -0.0050165100000000 ] - [ -0.0076297400000000, -0.0048814600000000, -0.0051484800000000 ] - [ 0.0076713300000000, 0.0048614000000000, -0.0052757700000000 ] - [ 0.0076006100000000, 0.0048294000000000, -0.0051725100000000 ] - [ 0.0000295500000000, 0.0349699100000000, 0.0457286700000000 ] - [ 0.0021905000000000, 0.0053482900000000, -0.0066552700000000 ] - [ -0.0022123300000000, -0.0053170100000000, -0.0068085300000000 ] - [ -0.0021713400000000, -0.0053584000000000, -0.0067134600000000 ] - [ 0.0021546000000000, -0.0053187200000000, -0.0066315400000000 ] - [ 0.0021925900000000, -0.0053701200000000, -0.0066666300000000 ] - [ -0.0021357200000000, 0.0052805200000000, -0.0067528400000000 ] - [ -0.0022126600000000, 0.0053871200000000, -0.0067526800000000 ] - [ -0.0003291500000000, -0.0034853000000000, -0.0102031600000000 ] - [ -0.0005545800000000, -0.0034866000000000, -0.0107740000000000 ] - [ 0.0033662500000000, -0.0028593500000000, 0.0002675700000000 ] - [ 0.0035088000000000, -0.0028057500000000, 0.0003040700000000 ] - [ -0.0002852600000000, 0.0034596200000000, -0.0102215500000000 ] - [ -0.0002993500000000, 0.0034222900000000, -0.0101786200000000 ] - [ 0.0032297500000000, -0.0036971700000000, -0.0096883700000000 ] - [ 0.0003287300000000, -0.0034459600000000, -0.0101213800000000 ] - [ -0.0028092500000000, 0.0071042700000000, 0.0031099400000000 ] - [ -0.0040327300000000, 0.0057890400000000, 0.0059214800000000 ] - [ 0.0026164000000000, -0.0063828500000000, 0.0060533000000000 ] - [ 0.0039398900000000, -0.0058063200000000, 0.0059938400000000 ] - [ -0.0040294600000000, -0.0058101600000000, 0.0059173300000000 ] - [ -0.0039942500000000, -0.0058393900000000, 0.0059399700000000 ] - [ 0.0040954400000000, 0.0057564400000000, 0.0060089600000000 ] - [ 0.0040027700000000, 0.0058066900000000, 0.0059782400000000 ] - [ 0.0065273000000000, -0.0023547000000000, -0.0134449500000000 ] - [ 0.0066056000000000, -0.0023539500000000, -0.0134379600000000 ] - [ -0.0064798700000000, 0.0023087500000000, -0.0134867600000000 ] - [ -0.0065896500000000, 0.0023444700000000, -0.0134666400000000 ] - [ 0.0126958000000000, -0.0002252200000000, -0.0156051700000000 ] - [ 0.0065778500000000, 0.0023060600000000, -0.0134324200000000 ] - [ -0.0073467600000000, -0.0036451200000000, -0.0141605500000000 ] - [ -0.0065848400000000, -0.0023243600000000, -0.0135793200000000 ] - [ -0.0085617400000000, 0.0170931900000000, 0.0068356600000000 ] - [ -0.0085778200000000, 0.0170172400000000, 0.0068114700000000 ] - [ 0.0086570900000000, -0.0170062100000000, 0.0067700400000000 ] - [ 0.0086061000000000, -0.0170764000000000, 0.0068055400000000 ] - [ -0.0084725300000000, -0.0170720700000000, 0.0066525400000000 ] - [ -0.0086238800000000, -0.0171506100000000, 0.0068287600000000 ] - [ 0.0075316800000000, 0.0194485600000000, 0.0050318200000000 ] - [ 0.0085230400000000, 0.0165387100000000, 0.0067491400000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0029870000000000, -0.0077995300000000, -0.0043374600000000 ] - [ -0.0028648700000000, -0.0077620300000000, -0.0044228500000000 ] - [ 0.0025584100000000, 0.0077952500000000, -0.0042660400000000 ] - [ 0.0026751600000000, 0.0077715900000000, -0.0043793100000000 ] - [ -0.0026791400000000, 0.0077919900000000, -0.0044290400000000 ] - [ -0.0026212400000000, 0.0076639600000000, -0.0043978800000000 ] - [ 0.0025413500000000, -0.0103934300000000, -0.0013231600000000 ] - [ 0.0027848900000000, -0.0075472800000000, -0.0043113900000000 ] - [ -0.0042857200000000, -0.0390948400000000, -0.0149561400000000 ] - [ -0.0013840100000000, -0.0436283800000000, -0.0123000100000000 ] - [ 0.0015994500000000, 0.0438793500000000, -0.0125856000000000 ] - [ 0.0016005500000000, 0.0439897600000000, -0.0124776100000000 ] - [ -0.0019248400000000, 0.0440329800000000, -0.0126432500000000 ] - [ -0.0015702500000000, 0.0438557800000000, -0.0124769100000000 ] - [ 0.0012431300000000, -0.0438595300000000, -0.0125649800000000 ] - [ 0.0013842000000000, -0.0438436100000000, -0.0124972300000000 ] - [ -0.0051307300000000, -0.0008155500000000, 0.0108558700000000 ] - [ -0.0058241300000000, -0.0006492500000000, 0.0101525000000000 ] - [ 0.0054304600000000, 0.0004418300000000, 0.0096387900000000 ] - [ 0.0058166200000000, 0.0010930600000000, 0.0102702500000000 ] - [ -0.0060906400000000, 0.0010168400000000, 0.0105329800000000 ] - [ -0.0058176100000000, 0.0009351700000000, 0.0103298500000000 ] - [ 0.0060479000000000, -0.0012874600000000, 0.0101260600000000 ] - [ 0.0056124900000000, -0.0010194600000000, 0.0103690400000000 ] - [ 0.0180715700000000, -0.0055912200000000, 0.0037087100000000 ] - [ 0.0176236000000000, -0.0055195000000000, 0.0030519900000000 ] - [ -0.0176243700000000, 0.0051058800000000, 0.0032099600000000 ] - [ -0.0171788000000000, 0.0056697500000000, 0.0031239000000000 ] - [ 0.0174926500000000, 0.0057185300000000, 0.0033330700000000 ] - [ 0.0175768500000000, 0.0056829200000000, 0.0033281200000000 ] - [ -0.0164919000000000, -0.0061179900000000, 0.0035055800000000 ] - [ -0.0176507800000000, -0.0057474900000000, 0.0033190200000000 ] - [ -0.0080706000000000, 0.0036057300000000, 0.0130191700000000 ] - [ -0.0079495000000000, 0.0035355800000000, 0.0130732600000000 ] - [ 0.0076826100000000, -0.0035749800000000, 0.0130387100000000 ] - [ 0.0076945500000000, -0.0035597500000000, 0.0131083100000000 ] - [ -0.0047308000000000, -0.0068700300000000, 0.0070584800000000 ] - [ -0.0076207700000000, -0.0031369200000000, 0.0129239800000000 ] - [ 0.0080706700000000, 0.0033356800000000, 0.0127660100000000 ] - [ 0.0081411200000000, 0.0034571700000000, 0.0130794900000000 ] - [ 0.0088288000000000, 0.0214523700000000, 0.0181699200000000 ] - [ 0.0089676300000000, 0.0217343300000000, 0.0182664300000000 ] - [ -0.0092035700000000, -0.0217376300000000, 0.0181119300000000 ] - [ -0.0092691500000000, -0.0215395500000000, 0.0182783700000000 ] - [ 0.0115821500000000, -0.0214150600000000, 0.0181003100000000 ] - [ 0.0091879000000000, -0.0215723600000000, 0.0181738800000000 ] - [ -0.0087610000000000, 0.0217439200000000, 0.0181446600000000 ] - [ -0.0090594300000000, 0.0217580700000000, 0.0180678000000000 ] - [ 0.0000257200000000, 0.0009157600000000, -0.0054147300000000 ] - [ 0.0024981300000000, 0.0004433400000000, -0.0056562900000000 ] - [ -0.0026759600000000, 0.0028391800000000, -0.0032142300000000 ] - [ -0.0027103300000000, -0.0008734200000000, -0.0054073200000000 ] - [ 0.0029854200000000, -0.0005287600000000, -0.0058698300000000 ] - [ 0.0025818700000000, -0.0004586400000000, -0.0057413300000000 ] - [ -0.0023519400000000, 0.0005450600000000, -0.0059144500000000 ] - [ -0.0024440500000000, 0.0006608700000000, -0.0059045400000000 ] - [ 0.0003413000000000, 0.0033362400000000, -0.0101466300000000 ] - [ 0.0003676500000000, 0.0035900100000000, -0.0100556000000000 ] - [ -0.0033984800000000, -0.0030141800000000, 0.0004044300000000 ] - [ -0.0034655200000000, -0.0027667900000000, 0.0003195800000000 ] - [ 0.0035192500000000, 0.0028131600000000, 0.0004317500000000 ] - [ 0.0035246000000000, 0.0028683200000000, 0.0003938400000000 ] - [ 0.0095663000000000, 0.0038021900000000, -0.0052041300000000 ] - [ -0.0035042300000000, 0.0027863900000000, 0.0003020800000000 ] - [ 0.0020887200000000, 0.0022412900000000, 0.0001811300000000 ] - [ 0.0020085900000000, 0.0022620700000000, 0.0001663100000000 ] - [ -0.0017948300000000, -0.0023227700000000, 0.0000951400000000 ] - [ -0.0019072200000000, -0.0022825400000000, 0.0001711700000000 ] - [ 0.0017195500000000, -0.0023605500000000, -0.0000195600000000 ] - [ 0.0018060500000000, -0.0022315500000000, 0.0002049200000000 ] - [ -0.0029331900000000, 0.0020418000000000, -0.0000176800000000 ] - [ -0.0022535000000000, 0.0017511100000000, 0.0004242300000000 ] - [ -0.0072762700000000, 0.0049157200000000, -0.0055000400000000 ] - [ -0.0075685200000000, 0.0049043500000000, -0.0051383300000000 ] - [ 0.0077000900000000, -0.0047954300000000, -0.0051664800000000 ] - [ 0.0077090300000000, -0.0050345800000000, -0.0051673200000000 ] - [ -0.0075577500000000, -0.0049899300000000, -0.0050477100000000 ] - [ -0.0076620200000000, -0.0049190700000000, -0.0051425100000000 ] - [ 0.0085343800000000, 0.0045524400000000, -0.0047625200000000 ] - [ 0.0076866700000000, 0.0048202600000000, -0.0051850700000000 ] - [ 0.0015360700000000, 0.0048363900000000, -0.0079064400000000 ] - [ 0.0021154600000000, 0.0053050500000000, -0.0066657700000000 ] - [ -0.0014363600000000, -0.0043015300000000, -0.0080728600000000 ] - [ -0.0022990400000000, -0.0054869200000000, -0.0067598700000000 ] - [ 0.0022785100000000, -0.0054611400000000, -0.0066692400000000 ] - [ 0.0022557300000000, -0.0053594700000000, -0.0067045600000000 ] - [ -0.0020612200000000, 0.0053560200000000, -0.0066956600000000 ] - [ -0.0020545200000000, 0.0053662400000000, -0.0066026700000000 ] - [ 0.0001645400000000, -0.0039222000000000, -0.0104778800000000 ] - [ -0.0000237200000000, -0.0026129900000000, -0.0099281000000000 ] - [ 0.0035492400000000, -0.0027498500000000, 0.0002342600000000 ] - [ 0.0035235600000000, -0.0028030500000000, 0.0003179900000000 ] - [ 0.0010950500000000, 0.0032467500000000, -0.0112215700000000 ] - [ -0.0003080200000000, 0.0034371800000000, -0.0101525800000000 ] - [ 0.0003005600000000, -0.0033843400000000, -0.0101798100000000 ] - [ 0.0003185500000000, -0.0033690700000000, -0.0101850000000000 ] - [ -0.0268724000000000, 0.0104879300000000, 0.0159488500000000 ] - [ -0.0040367000000000, 0.0057511100000000, 0.0058947900000000 ] - [ 0.0038907300000000, -0.0058202700000000, 0.0059648800000000 ] - [ 0.0039116800000000, -0.0058195900000000, 0.0059122400000000 ] - [ -0.0038516700000000, -0.0058878400000000, 0.0059256200000000 ] - [ -0.0039167800000000, -0.0057795600000000, 0.0059507800000000 ] - [ 0.0041110800000000, 0.0058205700000000, 0.0060203400000000 ] - [ 0.0041112000000000, 0.0058547900000000, 0.0059884600000000 ] - [ 0.0067999200000000, -0.0023526100000000, -0.0134201000000000 ] - [ 0.0066715900000000, -0.0023573200000000, -0.0134763800000000 ] - [ -0.0064590500000000, 0.0023188300000000, -0.0135092100000000 ] - [ -0.0065231900000000, 0.0023198600000000, -0.0134604700000000 ] - [ 0.0095668100000000, -0.0014340100000000, -0.0084527800000000 ] - [ 0.0064667500000000, 0.0023991200000000, -0.0134670300000000 ] - [ -0.0068808500000000, -0.0022025300000000, -0.0131071900000000 ] - [ -0.0066938300000000, -0.0023592500000000, -0.0134426300000000 ] - [ -0.0082949700000000, 0.0171050000000000, 0.0069334100000000 ] - [ -0.0085175100000000, 0.0171003800000000, 0.0068184200000000 ] - [ 0.0086914600000000, -0.0170545500000000, 0.0068170800000000 ] - [ 0.0086653400000000, -0.0170834300000000, 0.0068476500000000 ] - [ -0.0084319100000000, -0.0169700600000000, 0.0068030000000000 ] - [ -0.0086878200000000, -0.0170105600000000, 0.0068491900000000 ] - [ 0.0101290500000000, 0.0129355000000000, 0.0032160300000000 ] - [ 0.0086132800000000, 0.0174453600000000, 0.0068290000000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025872000000000, -0.0076858700000000, -0.0044552200000000 ] - [ -0.0027048600000000, -0.0077238000000000, -0.0043757200000000 ] - [ 0.0030153000000000, 0.0076863600000000, -0.0045328400000000 ] - [ 0.0028938900000000, 0.0077113900000000, -0.0044182300000000 ] - [ -0.0028933800000000, 0.0076913400000000, -0.0043631100000000 ] - [ -0.0029497500000000, 0.0078213700000000, -0.0043988100000000 ] - [ 0.0030500000000000, -0.0050976200000000, -0.0074826000000000 ] - [ 0.0027846400000000, -0.0079336200000000, -0.0044859400000000 ] - [ 0.0012673300000000, -0.0486063700000000, -0.0099863600000000 ] - [ -0.0016149800000000, -0.0440604600000000, -0.0126478300000000 ] - [ 0.0013990500000000, 0.0438070500000000, -0.0123619300000000 ] - [ 0.0013957000000000, 0.0437008000000000, -0.0124704600000000 ] - [ -0.0010698900000000, 0.0436542900000000, -0.0123045100000000 ] - [ -0.0014274400000000, 0.0438330900000000, -0.0124717800000000 ] - [ 0.0017575300000000, -0.0438279400000000, -0.0123836700000000 ] - [ 0.0016134900000000, -0.0438476300000000, -0.0124513300000000 ] - [ -0.0064150800000000, -0.0011461100000000, 0.0097841900000000 ] - [ -0.0057253400000000, -0.0013171300000000, 0.0104826700000000 ] - [ 0.0061211200000000, 0.0015227200000000, 0.0110009700000000 ] - [ 0.0057322900000000, 0.0008704700000000, 0.0103647700000000 ] - [ -0.0054586100000000, 0.0009463500000000, 0.0101041200000000 ] - [ -0.0057322100000000, 0.0010282200000000, 0.0103058300000000 ] - [ 0.0055059000000000, -0.0006781500000000, 0.0105042600000000 ] - [ 0.0059425900000000, -0.0009396400000000, 0.0102654500000000 ] - [ 0.0171941200000000, -0.0058019700000000, 0.0029491400000000 ] - [ 0.0176334500000000, -0.0058814600000000, 0.0036022200000000 ] - [ -0.0176369100000000, 0.0062951500000000, 0.0034438700000000 ] - [ -0.0180883000000000, 0.0057362600000000, 0.0035310600000000 ] - [ 0.0177662400000000, 0.0056791300000000, 0.0033217600000000 ] - [ 0.0176825200000000, 0.0057154000000000, 0.0033263800000000 ] - [ -0.0187367100000000, -0.0052944900000000, 0.0031534600000000 ] - [ -0.0176074800000000, -0.0056535300000000, 0.0033362300000000 ] - [ -0.0076048500000000, 0.0035256600000000, 0.0131296200000000 ] - [ -0.0077247800000000, 0.0035974200000000, 0.0130772300000000 ] - [ 0.0079942100000000, -0.0035599300000000, 0.0131099400000000 ] - [ 0.0079814500000000, -0.0035753800000000, 0.0130420100000000 ] - [ -0.0109213700000000, -0.0002006600000000, 0.0192209000000000 ] - [ -0.0080529200000000, -0.0039951400000000, 0.0132267700000000 ] - [ 0.0076125000000000, 0.0038067800000000, 0.0133933200000000 ] - [ 0.0075340200000000, 0.0036745800000000, 0.0130713500000000 ] - [ 0.0093961900000000, 0.0218536400000000, 0.0181199300000000 ] - [ 0.0092574200000000, 0.0215770200000000, 0.0180242600000000 ] - [ -0.0090225600000000, -0.0215728600000000, 0.0181789300000000 ] - [ -0.0089576000000000, -0.0217719200000000, 0.0180114300000000 ] - [ 0.0064651100000000, -0.0219417600000000, 0.0181571500000000 ] - [ 0.0090388600000000, -0.0217379000000000, 0.0181169400000000 ] - [ -0.0094625200000000, 0.0215607100000000, 0.0181487800000000 ] - [ -0.0091671500000000, 0.0215502500000000, 0.0182235400000000 ] - [ 0.0049759000000000, 0.0001404900000000, -0.0061551600000000 ] - [ 0.0025430700000000, 0.0006106900000000, -0.0059084500000000 ] - [ -0.0023772200000000, -0.0039118900000000, -0.0083705900000000 ] - [ -0.0023398900000000, -0.0001724700000000, -0.0061542400000000 ] - [ 0.0020566800000000, -0.0005174900000000, -0.0056963000000000 ] - [ 0.0024604200000000, -0.0005887900000000, -0.0058247900000000 ] - [ -0.0026945800000000, 0.0005095300000000, -0.0056451000000000 ] - [ -0.0026055500000000, 0.0003946000000000, -0.0056613500000000 ] - [ 0.0002930100000000, 0.0034957700000000, -0.0101982200000000 ] - [ 0.0002648700000000, 0.0032392200000000, -0.0102895700000000 ] - [ -0.0036142300000000, -0.0025890100000000, 0.0002228400000000 ] - [ -0.0035497100000000, -0.0028379900000000, 0.0003078400000000 ] - [ 0.0034939600000000, 0.0027881000000000, 0.0001955600000000 ] - [ 0.0034871200000000, 0.0027327400000000, 0.0002377800000000 ] - [ -0.0159844000000000, 0.0019155500000000, 0.0055285900000000 ] - [ -0.0035100800000000, 0.0028158600000000, 0.0003257300000000 ] - [ 0.0018447600000000, 0.0023180500000000, 0.0001452000000000 ] - [ 0.0019242700000000, 0.0022973300000000, 0.0001590400000000 ] - [ -0.0021413700000000, -0.0022385000000000, 0.0002273700000000 ] - [ -0.0020266100000000, -0.0022792400000000, 0.0001537900000000 ] - [ 0.0022146400000000, -0.0022006100000000, 0.0003430800000000 ] - [ 0.0021279500000000, -0.0023296200000000, 0.0001185700000000 ] - [ -0.0010059900000000, 0.0025167900000000, 0.0003384600000000 ] - [ -0.0016762400000000, 0.0028029800000000, -0.0000951800000000 ] - [ -0.0080363000000000, 0.0048837200000000, -0.0047885600000000 ] - [ -0.0077379500000000, 0.0048902300000000, -0.0051473900000000 ] - [ 0.0076063500000000, -0.0049995100000000, -0.0051172700000000 ] - [ 0.0075994800000000, -0.0047615700000000, -0.0051182100000000 ] - [ -0.0077486900000000, -0.0048043600000000, -0.0052367600000000 ] - [ -0.0076457200000000, -0.0048773100000000, -0.0051420400000000 ] - [ 0.0067739000000000, 0.0052344600000000, -0.0055242500000000 ] - [ 0.0076186700000000, 0.0049742800000000, -0.0051011500000000 ] - [ 0.0028277100000000, 0.0058924700000000, -0.0054614000000000 ] - [ 0.0022530600000000, 0.0054208400000000, -0.0067041800000000 ] - [ -0.0029324500000000, -0.0064473900000000, -0.0052762800000000 ] - [ -0.0020692500000000, -0.0052440300000000, -0.0066096700000000 ] - [ 0.0020893000000000, -0.0052680500000000, -0.0067001300000000 ] - [ 0.0021135600000000, -0.0053692300000000, -0.0066641300000000 ] - [ -0.0023033400000000, 0.0053674000000000, -0.0066718500000000 ] - [ -0.0023139100000000, 0.0053612700000000, -0.0067664900000000 ] - [ -0.0008031900000000, -0.0029074300000000, -0.0098565600000000 ] - [ -0.0006115100000000, -0.0042177000000000, -0.0104176400000000 ] - [ 0.0034649400000000, -0.0028528500000000, 0.0003943000000000 ] - [ 0.0034908700000000, -0.0028010000000000, 0.0003099300000000 ] - [ -0.0017425800000000, 0.0035887500000000, -0.0091117100000000 ] - [ -0.0003264000000000, 0.0033960900000000, -0.0101931100000000 ] - [ 0.0003322400000000, -0.0034504200000000, -0.0101633900000000 ] - [ 0.0003148600000000, -0.0034670000000000, -0.0101568200000000 ] - [ 0.0185723200000000, 0.0010642400000000, -0.0036295700000000 ] - [ -0.0039891300000000, 0.0058894600000000, 0.0060250400000000 ] - [ 0.0041353400000000, -0.0058193500000000, 0.0059562000000000 ] - [ 0.0041146900000000, -0.0058225100000000, 0.0060073700000000 ] - [ -0.0041761200000000, -0.0057526800000000, 0.0059953900000000 ] - [ -0.0041106500000000, -0.0058626400000000, 0.0059695400000000 ] - [ 0.0039137100000000, 0.0058211200000000, 0.0058995400000000 ] - [ 0.0039140800000000, 0.0057878200000000, 0.0059321200000000 ] - [ 0.0063865200000000, -0.0023153500000000, -0.0134964400000000 ] - [ 0.0065164400000000, -0.0023094600000000, -0.0134403200000000 ] - [ -0.0067308100000000, 0.0023475200000000, -0.0134070600000000 ] - [ -0.0066667500000000, 0.0023458600000000, -0.0134568600000000 ] - [ 0.0035272900000000, 0.0062360800000000, -0.0186517300000000 ] - [ 0.0067222700000000, 0.0022650800000000, -0.0134502200000000 ] - [ -0.0063069000000000, -0.0024599100000000, -0.0138111900000000 ] - [ -0.0064942100000000, -0.0023092300000000, -0.0134744200000000 ] - [ -0.0089058500000000, 0.0170179200000000, 0.0066920300000000 ] - [ -0.0086893900000000, 0.0170227300000000, 0.0068042100000000 ] - [ 0.0085127200000000, -0.0170686900000000, 0.0068047700000000 ] - [ 0.0085384800000000, -0.0170393200000000, 0.0067737100000000 ] - [ -0.0087607000000000, -0.0171523700000000, 0.0068116800000000 ] - [ -0.0085180200000000, -0.0171140800000000, 0.0067725500000000 ] - [ 0.0070551900000000, 0.0211046900000000, 0.0103624800000000 ] - [ 0.0085919700000000, 0.0166751700000000, 0.0067928400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0027375800000000, -0.0077371400000000, -0.0043290600000000 ] - [ -0.0027788700000000, -0.0078260100000000, -0.0043719800000000 ] - [ 0.0027596800000000, 0.0078255700000000, -0.0043936900000000 ] - [ 0.0027504700000000, 0.0077017600000000, -0.0044037300000000 ] - [ -0.0024038400000000, 0.0079592300000000, -0.0044213300000000 ] - [ -0.0027904400000000, 0.0076504600000000, -0.0043855500000000 ] - [ -0.0024847900000000, 0.0109934700000000, -0.0153294800000000 ] - [ 0.0027596000000000, -0.0079265100000000, -0.0043132000000000 ] - [ 0.0054837100000000, -0.0269429000000000, -0.0265619200000000 ] - [ -0.0014621600000000, -0.0442817100000000, -0.0126276800000000 ] - [ 0.0011926100000000, 0.0438406200000000, -0.0121273500000000 ] - [ 0.0015355000000000, 0.0436807700000000, -0.0124548700000000 ] - [ -0.0015929700000000, 0.0439595300000000, -0.0125836700000000 ] - [ -0.0014552200000000, 0.0437814700000000, -0.0124831700000000 ] - [ 0.0017001100000000, -0.0436011800000000, -0.0124078500000000 ] - [ 0.0015057300000000, -0.0439489100000000, -0.0124754000000000 ] - [ -0.0057623500000000, -0.0010093900000000, 0.0107371500000000 ] - [ -0.0057166800000000, -0.0014284600000000, 0.0103784300000000 ] - [ 0.0056326400000000, 0.0009876800000000, 0.0101033600000000 ] - [ 0.0058686500000000, 0.0008562200000000, 0.0103608500000000 ] - [ -0.0057690700000000, 0.0010390000000000, 0.0102637900000000 ] - [ -0.0057661200000000, 0.0009321900000000, 0.0103280200000000 ] - [ 0.0053492600000000, -0.0003420500000000, 0.0105321200000000 ] - [ 0.0054397900000000, -0.0014691300000000, 0.0103932600000000 ] - [ 0.0174719200000000, -0.0058169700000000, 0.0034956400000000 ] - [ 0.0175950600000000, -0.0058973600000000, 0.0035562100000000 ] - [ -0.0178493300000000, 0.0054014400000000, 0.0032582500000000 ] - [ -0.0179023800000000, 0.0060645700000000, 0.0033461200000000 ] - [ 0.0176790600000000, 0.0058421800000000, 0.0033175300000000 ] - [ 0.0176237300000000, 0.0056201300000000, 0.0033628400000000 ] - [ -0.0176397900000000, -0.0056414800000000, 0.0034666900000000 ] - [ -0.0176802200000000, -0.0058510800000000, 0.0032701000000000 ] - [ -0.0078617800000000, 0.0036448700000000, 0.0130689500000000 ] - [ -0.0078215700000000, 0.0035188900000000, 0.0130763700000000 ] - [ 0.0078534400000000, -0.0035121000000000, 0.0130989100000000 ] - [ 0.0077570100000000, -0.0036017400000000, 0.0131209200000000 ] - [ -0.0098367900000000, -0.0041583600000000, 0.0178132000000000 ] - [ -0.0079028900000000, -0.0039152500000000, 0.0130916600000000 ] - [ 0.0085926500000000, 0.0042040400000000, 0.0138871700000000 ] - [ 0.0079444300000000, 0.0033029200000000, 0.0130811600000000 ] - [ 0.0088716100000000, 0.0214553400000000, 0.0181648200000000 ] - [ 0.0091204300000000, 0.0216936300000000, 0.0180593000000000 ] - [ -0.0091445800000000, -0.0217126600000000, 0.0181266900000000 ] - [ -0.0091095800000000, -0.0216190500000000, 0.0181992100000000 ] - [ 0.0087925300000000, -0.0222373500000000, 0.0187581700000000 ] - [ 0.0091248200000000, -0.0218079300000000, 0.0180768300000000 ] - [ -0.0093003200000000, 0.0220165100000000, 0.0181614700000000 ] - [ -0.0091258100000000, 0.0214309100000000, 0.0182851100000000 ] - [ 0.0042630300000000, 0.0001818500000000, -0.0043598700000000 ] - [ 0.0025553800000000, 0.0008456500000000, -0.0059505500000000 ] - [ -0.0019737300000000, 0.0001493800000000, -0.0049114800000000 ] - [ -0.0026436600000000, -0.0002341100000000, -0.0057062500000000 ] - [ 0.0025327700000000, -0.0005781000000000, -0.0056324500000000 ] - [ 0.0025111000000000, -0.0004314800000000, -0.0058169700000000 ] - [ -0.0025534100000000, 0.0002710600000000, -0.0057423300000000 ] - [ -0.0023192400000000, 0.0007084600000000, -0.0057117700000000 ] - [ 0.0002202100000000, 0.0034893700000000, -0.0101518500000000 ] - [ 0.0003413100000000, 0.0035023100000000, -0.0102193200000000 ] - [ -0.0035153900000000, -0.0029206800000000, 0.0003970000000000 ] - [ -0.0034716800000000, -0.0027115700000000, 0.0003323300000000 ] - [ 0.0034493000000000, 0.0027730700000000, 0.0001970500000000 ] - [ 0.0035574900000000, 0.0028859800000000, 0.0002987600000000 ] - [ 0.0006878500000000, 0.0019788000000000, -0.0009655300000000 ] - [ -0.0035449000000000, 0.0029281700000000, 0.0003378500000000 ] - [ 0.0020254500000000, 0.0022066300000000, 0.0001510400000000 ] - [ 0.0019629600000000, 0.0023328700000000, 0.0001767600000000 ] - [ -0.0019081900000000, -0.0023443600000000, 0.0001798700000000 ] - [ -0.0019453000000000, -0.0022265000000000, 0.0001605000000000 ] - [ 0.0017738500000000, -0.0021759900000000, 0.0000549100000000 ] - [ 0.0020619900000000, -0.0022973600000000, 0.0001506000000000 ] - [ -0.0013860900000000, 0.0030709700000000, 0.0000729100000000 ] - [ -0.0022736700000000, 0.0033043500000000, 0.0000602500000000 ] - [ -0.0068910900000000, 0.0048640400000000, -0.0061388100000000 ] - [ -0.0077551100000000, 0.0048717500000000, -0.0051363100000000 ] - [ 0.0077174200000000, -0.0048624100000000, -0.0051252000000000 ] - [ 0.0075691700000000, -0.0048601800000000, -0.0051225000000000 ] - [ -0.0077750600000000, -0.0050504300000000, -0.0051683100000000 ] - [ -0.0076489000000000, -0.0048188400000000, -0.0051441400000000 ] - [ 0.0065421900000000, 0.0043352300000000, -0.0055003600000000 ] - [ 0.0077198800000000, 0.0050918000000000, -0.0050912200000000 ] - [ 0.0022626100000000, 0.0046144600000000, -0.0079855800000000 ] - [ 0.0022355300000000, 0.0055403600000000, -0.0066529900000000 ] - [ -0.0018052000000000, -0.0060516600000000, -0.0072373300000000 ] - [ -0.0021556200000000, -0.0052011300000000, -0.0066693200000000 ] - [ 0.0021903700000000, -0.0054047200000000, -0.0066736900000000 ] - [ 0.0021927000000000, -0.0053428100000000, -0.0067022900000000 ] - [ -0.0021459600000000, 0.0052933800000000, -0.0066679000000000 ] - [ -0.0021193500000000, 0.0054247600000000, -0.0066185000000000 ] - [ -0.0012207700000000, -0.0021576400000000, -0.0095940300000000 ] - [ 0.0001801500000000, -0.0027213800000000, -0.0097395100000000 ] - [ 0.0035445000000000, -0.0029290200000000, 0.0002951700000000 ] - [ 0.0034603100000000, -0.0027603500000000, 0.0003098500000000 ] - [ 0.0001166200000000, 0.0032608000000000, -0.0104087700000000 ] - [ -0.0003183100000000, 0.0034728600000000, -0.0101768000000000 ] - [ 0.0003865800000000, -0.0035483400000000, -0.0101934600000000 ] - [ 0.0002874900000000, -0.0033102100000000, -0.0102661700000000 ] - [ 0.0003632600000000, -0.0391199900000000, 0.0212034200000000 ] - [ -0.0040827700000000, 0.0060159500000000, 0.0059586200000000 ] - [ 0.0040127100000000, -0.0060062000000000, 0.0059169900000000 ] - [ 0.0040141300000000, -0.0057194400000000, 0.0059552500000000 ] - [ -0.0039453800000000, -0.0058358200000000, 0.0059597200000000 ] - [ -0.0040550900000000, -0.0058136100000000, 0.0059546300000000 ] - [ 0.0039793500000000, 0.0058326400000000, 0.0058949500000000 ] - [ 0.0040133400000000, 0.0058328900000000, 0.0059440900000000 ] - [ 0.0067114700000000, -0.0024073500000000, -0.0134474500000000 ] - [ 0.0065776500000000, -0.0022513500000000, -0.0134460000000000 ] - [ -0.0066098200000000, 0.0022970000000000, -0.0134556000000000 ] - [ -0.0065818400000000, 0.0023574600000000, -0.0134502600000000 ] - [ 0.0017229400000000, 0.0032905400000000, -0.0167602300000000 ] - [ 0.0066517800000000, 0.0024544900000000, -0.0134289900000000 ] - [ -0.0062693000000000, -0.0022283300000000, -0.0145507500000000 ] - [ -0.0066208500000000, -0.0021631300000000, -0.0133665700000000 ] - [ -0.0085312500000000, 0.0170283400000000, 0.0068311900000000 ] - [ -0.0086620800000000, 0.0170947400000000, 0.0067824600000000 ] - [ 0.0086331000000000, -0.0170766400000000, 0.0068023500000000 ] - [ 0.0085999400000000, -0.0170501500000000, 0.0068125700000000 ] - [ -0.0095125000000000, -0.0172652000000000, 0.0072347000000000 ] - [ -0.0085807700000000, -0.0170120400000000, 0.0067907800000000 ] - [ 0.0041006100000000, 0.0247420300000000, 0.0144479700000000 ] - [ 0.0085845100000000, 0.0174254300000000, 0.0068525100000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0028297600000000, -0.0077467600000000, -0.0044661800000000 ] - [ -0.0027892200000000, -0.0076586100000000, -0.0044261300000000 ] - [ 0.0028102100000000, 0.0076569300000000, -0.0044043500000000 ] - [ 0.0028173400000000, 0.0077817600000000, -0.0043945400000000 ] - [ -0.0031624500000000, 0.0075262500000000, -0.0043760600000000 ] - [ -0.0027787400000000, 0.0078333800000000, -0.0044122100000000 ] - [ 0.0084240300000000, -0.0274223200000000, 0.0070401800000000 ] - [ 0.0028101800000000, -0.0075521800000000, -0.0044834500000000 ] - [ -0.0082067100000000, -0.0602809600000000, 0.0010216900000000 ] - [ -0.0015370700000000, -0.0433990100000000, -0.0123187500000000 ] - [ 0.0018020500000000, 0.0438451900000000, -0.0128217100000000 ] - [ 0.0014624800000000, 0.0440053000000000, -0.0124930400000000 ] - [ -0.0014051300000000, 0.0437274700000000, -0.0123651700000000 ] - [ -0.0015430300000000, 0.0439049300000000, -0.0124651200000000 ] - [ 0.0013011500000000, -0.0440829600000000, -0.0125363000000000 ] - [ 0.0014934400000000, -0.0437385400000000, -0.0124716700000000 ] - [ -0.0057742900000000, -0.0009573400000000, 0.0099117600000000 ] - [ -0.0058277100000000, -0.0005453200000000, 0.0102552200000000 ] - [ 0.0059160100000000, 0.0009763000000000, 0.0105290900000000 ] - [ 0.0056792000000000, 0.0011085400000000, 0.0102718200000000 ] - [ -0.0057768100000000, 0.0009264700000000, 0.0103670600000000 ] - [ -0.0057805200000000, 0.0010320800000000, 0.0103046300000000 ] - [ 0.0062013600000000, -0.0016265200000000, 0.0100954200000000 ] - [ 0.0061070700000000, -0.0004959600000000, 0.0102388900000000 ] - [ 0.0177844100000000, -0.0055804300000000, 0.0031595200000000 ] - [ 0.0176641700000000, -0.0054964400000000, 0.0031023100000000 ] - [ -0.0174049800000000, 0.0059957400000000, 0.0034005800000000 ] - [ -0.0173711200000000, 0.0053420600000000, 0.0033079000000000 ] - [ 0.0175806900000000, 0.0055520700000000, 0.0033398100000000 ] - [ 0.0176355200000000, 0.0057735400000000, 0.0032947400000000 ] - [ -0.0176162600000000, -0.0057514500000000, 0.0031913200000000 ] - [ -0.0175795900000000, -0.0055444200000000, 0.0033862500000000 ] - [ -0.0078170200000000, 0.0034910400000000, 0.0130781100000000 ] - [ -0.0078573200000000, 0.0036162100000000, 0.0130703000000000 ] - [ 0.0078254200000000, -0.0036226700000000, 0.0130482900000000 ] - [ 0.0079221000000000, -0.0035333400000000, 0.0130269600000000 ] - [ -0.0058842700000000, -0.0030293900000000, 0.0084100900000000 ] - [ -0.0077783900000000, -0.0032275700000000, 0.0130585000000000 ] - [ 0.0070904700000000, 0.0029430100000000, 0.0122443500000000 ] - [ 0.0077348300000000, 0.0038321900000000, 0.0130656200000000 ] - [ 0.0093540700000000, 0.0218490400000000, 0.0181271200000000 ] - [ 0.0091055900000000, 0.0216139700000000, 0.0182319300000000 ] - [ -0.0090824000000000, -0.0215936000000000, 0.0181659700000000 ] - [ -0.0091178700000000, -0.0216867600000000, 0.0180931400000000 ] - [ 0.0094237900000000, -0.0210523000000000, 0.0175214100000000 ] - [ 0.0091033500000000, -0.0214972800000000, 0.0182153000000000 ] - [ -0.0089291500000000, 0.0212877300000000, 0.0181274500000000 ] - [ -0.0091016800000000, 0.0218739700000000, 0.0180102800000000 ] - [ 0.0007897600000000, 0.0008691300000000, -0.0071995100000000 ] - [ 0.0024860800000000, 0.0002105500000000, -0.0056198100000000 ] - [ -0.0030883500000000, -0.0011904000000000, -0.0066481700000000 ] - [ -0.0024071200000000, -0.0008103700000000, -0.0058540900000000 ] - [ 0.0025097800000000, -0.0004680800000000, -0.0059326400000000 ] - [ 0.0025317500000000, -0.0006141200000000, -0.0057499100000000 ] - [ -0.0024931600000000, 0.0007809900000000, -0.0058206500000000 ] - [ -0.0027264400000000, 0.0003465600000000, -0.0058519500000000 ] - [ 0.0004099700000000, 0.0033455200000000, -0.0101915000000000 ] - [ 0.0002904100000000, 0.0033321800000000, -0.0101233900000000 ] - [ -0.0035003100000000, -0.0026835700000000, 0.0002325000000000 ] - [ -0.0035440700000000, -0.0028930700000000, 0.0002956800000000 ] - [ 0.0035651500000000, 0.0028298700000000, 0.0004315300000000 ] - [ 0.0034573400000000, 0.0027185700000000, 0.0003318300000000 ] - [ -0.0077030100000000, 0.0036064100000000, 0.0015930200000000 ] - [ -0.0034693900000000, 0.0026776000000000, 0.0002914700000000 ] - [ 0.0019093500000000, 0.0023516900000000, 0.0001771700000000 ] - [ 0.0019711400000000, 0.0022260700000000, 0.0001513800000000 ] - [ -0.0020258000000000, -0.0022139300000000, 0.0001483200000000 ] - [ -0.0019881500000000, -0.0023318000000000, 0.0001677900000000 ] - [ 0.0021594200000000, -0.0023798300000000, 0.0002710300000000 ] - [ 0.0018724600000000, -0.0022610300000000, 0.0001754900000000 ] - [ -0.0025387700000000, 0.0014809600000000, 0.0002605700000000 ] - [ -0.0016585500000000, 0.0012672500000000, 0.0002636900000000 ] - [ -0.0084167200000000, 0.0049279100000000, -0.0041548600000000 ] - [ -0.0075539100000000, 0.0049191200000000, -0.0051506700000000 ] - [ 0.0075913500000000, -0.0049290100000000, -0.0051583500000000 ] - [ 0.0077403700000000, -0.0049305100000000, -0.0051628000000000 ] - [ -0.0075350500000000, -0.0047410200000000, -0.0051169200000000 ] - [ -0.0076608100000000, -0.0049719600000000, -0.0051406900000000 ] - [ 0.0087692900000000, 0.0054524400000000, -0.0047846400000000 ] - [ 0.0075895600000000, 0.0047021400000000, -0.0051929300000000 ] - [ 0.0021061400000000, 0.0061158800000000, -0.0053941200000000 ] - [ 0.0021347700000000, 0.0051856700000000, -0.0067169600000000 ] - [ -0.0025563700000000, -0.0046746500000000, -0.0061201900000000 ] - [ -0.0022130300000000, -0.0055249800000000, -0.0066982500000000 ] - [ 0.0021790800000000, -0.0053226900000000, -0.0066945000000000 ] - [ 0.0021790500000000, -0.0053831100000000, -0.0066652400000000 ] - [ -0.0022230300000000, 0.0054304400000000, -0.0066992200000000 ] - [ -0.0022509100000000, 0.0053018100000000, -0.0067489500000000 ] - [ 0.0005829100000000, -0.0046736900000000, -0.0107337100000000 ] - [ -0.0008058200000000, -0.0041131400000000, -0.0106012800000000 ] - [ 0.0034703700000000, -0.0026761100000000, 0.0003330700000000 ] - [ 0.0035548600000000, -0.0028442400000000, 0.0003187400000000 ] - [ -0.0007468900000000, 0.0035753300000000, -0.0099371300000000 ] - [ -0.0003127000000000, 0.0033630800000000, -0.0101677600000000 ] - [ 0.0002439600000000, -0.0032874000000000, -0.0101475600000000 ] - [ 0.0003430800000000, -0.0035250800000000, -0.0100766500000000 ] - [ -0.0091000600000000, 0.0515920600000000, -0.0088603200000000 ] - [ -0.0039450700000000, 0.0056294400000000, 0.0059560500000000 ] - [ 0.0040142700000000, -0.0056367600000000, 0.0059966800000000 ] - [ 0.0040129800000000, -0.0059222600000000, 0.0059582400000000 ] - [ -0.0040817000000000, -0.0058061800000000, 0.0059545400000000 ] - [ -0.0039731500000000, -0.0058287500000000, 0.0059589000000000 ] - [ 0.0040469800000000, 0.0058114500000000, 0.0060175100000000 ] - [ 0.0040132200000000, 0.0058115800000000, 0.0059689700000000 ] - [ 0.0064809500000000, -0.0022597200000000, -0.0134662300000000 ] - [ 0.0066134900000000, -0.0024149200000000, -0.0134675900000000 ] - [ -0.0065824200000000, 0.0023702000000000, -0.0134585200000000 ] - [ -0.0066104200000000, 0.0023097900000000, -0.0134635300000000 ] - [ 0.0113923200000000, 0.0013796600000000, -0.0102279000000000 ] - [ 0.0065396700000000, 0.0022116800000000, -0.0134847100000000 ] - [ -0.0069225200000000, -0.0024374900000000, -0.0123687000000000 ] - [ -0.0065708900000000, -0.0025026600000000, -0.0135462200000000 ] - [ -0.0086767100000000, 0.0170991500000000, 0.0067865700000000 ] - [ -0.0085450200000000, 0.0170352400000000, 0.0068352000000000 ] - [ 0.0085708700000000, -0.0170528400000000, 0.0068145400000000 ] - [ 0.0086049300000000, -0.0170783000000000, 0.0068044600000000 ] - [ -0.0076972200000000, -0.0168658300000000, 0.0063840400000000 ] - [ -0.0086245600000000, -0.0171184800000000, 0.0068264900000000 ] - [ 0.0133033400000000, 0.0090290400000000, -0.0011509400000000 ] - [ 0.0086202700000000, 0.0166985000000000, 0.0067658800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0026699000000000, -0.0076009600000000, -0.0045528500000000 ] - [ -0.0027508400000000, -0.0076864600000000, -0.0044282300000000 ] - [ 0.0027657800000000, 0.0077313800000000, -0.0043158800000000 ] - [ 0.0028076900000000, 0.0077427300000000, -0.0043673500000000 ] - [ -0.0027095600000000, 0.0076473000000000, -0.0050096000000000 ] - [ -0.0027885800000000, 0.0077786600000000, -0.0044774100000000 ] - [ 0.0069469100000000, -0.0188869900000000, 0.0002283000000000 ] - [ 0.0028146300000000, -0.0079452900000000, -0.0041621400000000 ] - [ -0.0058056400000000, -0.0581512500000000, -0.0045460100000000 ] - [ -0.0014682600000000, -0.0437257700000000, -0.0122334400000000 ] - [ 0.0017420700000000, 0.0439257000000000, -0.0125672100000000 ] - [ 0.0015880000000000, 0.0436554800000000, -0.0124795700000000 ] - [ -0.0015216100000000, 0.0439358100000000, -0.0125437200000000 ] - [ -0.0014813000000000, 0.0438458200000000, -0.0124755600000000 ] - [ 0.0015755800000000, -0.0437521600000000, -0.0123969200000000 ] - [ 0.0015366900000000, -0.0438463400000000, -0.0124675200000000 ] - [ -0.0061616200000000, -0.0008214300000000, 0.0103988200000000 ] - [ -0.0058230000000000, -0.0009806000000000, 0.0102671800000000 ] - [ 0.0056668800000000, 0.0009328100000000, 0.0101627200000000 ] - [ 0.0057741400000000, 0.0009230800000000, 0.0103672200000000 ] - [ -0.0055606300000000, 0.0010212700000000, 0.0100694100000000 ] - [ -0.0057324400000000, 0.0009519400000000, 0.0103264600000000 ] - [ 0.0052701200000000, -0.0005973800000000, 0.0106771600000000 ] - [ 0.0061159600000000, -0.0005790600000000, 0.0101314800000000 ] - [ 0.0172470800000000, -0.0060931700000000, 0.0028300400000000 ] - [ 0.0176205700000000, -0.0059158500000000, 0.0034108000000000 ] - [ -0.0176352000000000, 0.0056527800000000, 0.0033567100000000 ] - [ -0.0176307600000000, 0.0055352300000000, 0.0035264500000000 ] - [ 0.0176612900000000, 0.0056971600000000, 0.0032793700000000 ] - [ 0.0176474700000000, 0.0057036500000000, 0.0033283100000000 ] - [ -0.0178853100000000, -0.0055649200000000, 0.0032842200000000 ] - [ -0.0175959200000000, -0.0056695300000000, 0.0033913400000000 ] - [ -0.0077689400000000, 0.0035742500000000, 0.0130407600000000 ] - [ -0.0078189000000000, 0.0035628700000000, 0.0130809200000000 ] - [ 0.0078448400000000, -0.0035660700000000, 0.0130933200000000 ] - [ 0.0079330200000000, -0.0035608000000000, 0.0130983500000000 ] - [ -0.0124328600000000, 0.0027145000000000, 0.0222866100000000 ] - [ -0.0078056900000000, -0.0035983500000000, 0.0131216100000000 ] - [ 0.0084423800000000, 0.0044622600000000, 0.0139504300000000 ] - [ 0.0076730400000000, 0.0036720400000000, 0.0130034800000000 ] - [ 0.0092632900000000, 0.0216696700000000, 0.0182373900000000 ] - [ 0.0092017200000000, 0.0216575800000000, 0.0181344100000000 ] - [ -0.0091006000000000, -0.0216414400000000, 0.0181376700000000 ] - [ -0.0090680500000000, -0.0216484100000000, 0.0181168000000000 ] - [ 0.0075232700000000, -0.0212955600000000, 0.0170253300000000 ] - [ 0.0090994900000000, -0.0216838100000000, 0.0181454800000000 ] - [ -0.0095605200000000, 0.0218317900000000, 0.0172260900000000 ] - [ -0.0091121100000000, 0.0216052400000000, 0.0181158900000000 ] - [ 0.0059790000000000, 0.0010218800000000, -0.0016512900000000 ] - [ 0.0025131600000000, 0.0005610700000000, -0.0056788900000000 ] - [ -0.0020103700000000, 0.0001167500000000, -0.0054054000000000 ] - [ -0.0023241600000000, -0.0004779700000000, -0.0058819600000000 ] - [ 0.0023798200000000, -0.0004802400000000, -0.0054564100000000 ] - [ 0.0024856300000000, -0.0005122800000000, -0.0057727200000000 ] - [ -0.0025352500000000, 0.0005628800000000, -0.0057837600000000 ] - [ -0.0027210500000000, 0.0005435400000000, -0.0059603200000000 ] - [ 0.0002861600000000, 0.0034472100000000, -0.0101006900000000 ] - [ 0.0003012100000000, 0.0034051500000000, -0.0101021400000000 ] - [ -0.0034221300000000, -0.0029062400000000, 0.0003317600000000 ] - [ -0.0034970500000000, -0.0028134300000000, 0.0003288300000000 ] - [ 0.0035450500000000, 0.0027938100000000, 0.0003280500000000 ] - [ 0.0035151000000000, 0.0028234000000000, 0.0002574000000000 ] - [ -0.0116958200000000, 0.0023802600000000, 0.0016796300000000 ] - [ -0.0035027400000000, 0.0027241100000000, 0.0002740900000000 ] - [ 0.0019563300000000, 0.0022937300000000, 0.0001809800000000 ] - [ 0.0019576100000000, 0.0022726500000000, 0.0001888000000000 ] - [ -0.0019342300000000, -0.0022739900000000, 0.0001664100000000 ] - [ -0.0019845700000000, -0.0022808700000000, 0.0001493800000000 ] - [ 0.0020788400000000, -0.0023004900000000, 0.0004991800000000 ] - [ 0.0020331500000000, -0.0023087700000000, 0.0002322600000000 ] - [ -0.0022391500000000, 0.0020489200000000, 0.0001497100000000 ] - [ -0.0019979500000000, 0.0036108400000000, -0.0006428800000000 ] - [ -0.0081579900000000, 0.0046766300000000, -0.0042609400000000 ] - [ -0.0076771500000000, 0.0049172900000000, -0.0051312200000000 ] - [ 0.0075688500000000, -0.0049803600000000, -0.0051622000000000 ] - [ 0.0076088400000000, -0.0048416500000000, -0.0052295600000000 ] - [ -0.0076601000000000, -0.0049266600000000, -0.0051627900000000 ] - [ -0.0076735200000000, -0.0048921600000000, -0.0051324100000000 ] - [ 0.0082475700000000, 0.0043942900000000, -0.0051562900000000 ] - [ 0.0076399100000000, 0.0049141100000000, -0.0051640300000000 ] - [ 0.0022642500000000, 0.0065898400000000, -0.0038368400000000 ] - [ 0.0021740700000000, 0.0052891300000000, -0.0066518300000000 ] - [ -0.0035341800000000, -0.0065508600000000, -0.0067854200000000 ] - [ -0.0021932200000000, -0.0053447900000000, -0.0067239600000000 ] - [ 0.0021530200000000, -0.0053945200000000, -0.0066469200000000 ] - [ 0.0021653200000000, -0.0053482000000000, -0.0066695900000000 ] - [ -0.0021478900000000, 0.0053058200000000, -0.0067081500000000 ] - [ -0.0021820700000000, 0.0054152400000000, -0.0067389400000000 ] - [ 0.0001441000000000, -0.0037712000000000, -0.0103527700000000 ] - [ -0.0004049900000000, -0.0033523800000000, -0.0105845700000000 ] - [ 0.0034482500000000, -0.0028258200000000, 0.0003397400000000 ] - [ 0.0034397900000000, -0.0028001300000000, 0.0003112700000000 ] - [ 0.0001078800000000, 0.0032843800000000, -0.0105873800000000 ] - [ -0.0003154100000000, 0.0034090300000000, -0.0101815100000000 ] - [ 0.0003689300000000, -0.0034949100000000, -0.0100659900000000 ] - [ 0.0003448200000000, -0.0035029800000000, -0.0100559700000000 ] - [ 0.0057742800000000, 0.0206541100000000, -0.0302284100000000 ] - [ -0.0040790500000000, 0.0058218800000000, 0.0058934400000000 ] - [ 0.0040083600000000, -0.0057776200000000, 0.0060743000000000 ] - [ 0.0040610600000000, -0.0058180700000000, 0.0060487800000000 ] - [ -0.0040490500000000, -0.0058217800000000, 0.0058953000000000 ] - [ -0.0040241100000000, -0.0058176400000000, 0.0059409400000000 ] - [ 0.0039846700000000, 0.0058058900000000, 0.0059615500000000 ] - [ 0.0039528400000000, 0.0057577700000000, 0.0059614500000000 ] - [ 0.0066653200000000, -0.0022863700000000, -0.0134604600000000 ] - [ 0.0065802400000000, -0.0023406300000000, -0.0134543600000000 ] - [ -0.0065950600000000, 0.0023255200000000, -0.0134636200000000 ] - [ -0.0066055400000000, 0.0023219900000000, -0.0134527800000000 ] - [ 0.0123596400000000, -0.0002264700000000, -0.0096537600000000 ] - [ 0.0066154200000000, 0.0023548800000000, -0.0134522000000000 ] - [ -0.0064433600000000, -0.0027807200000000, -0.0131148500000000 ] - [ -0.0065688600000000, -0.0022524300000000, -0.0135112400000000 ] - [ -0.0084062000000000, 0.0170931600000000, 0.0070087500000000 ] - [ -0.0086152200000000, 0.0170663700000000, 0.0068250800000000 ] - [ 0.0085820100000000, -0.0170866400000000, 0.0067822100000000 ] - [ 0.0085630000000000, -0.0170772100000000, 0.0067800500000000 ] - [ -0.0103619600000000, -0.0174064600000000, 0.0078536700000000 ] - [ -0.0086273500000000, -0.0170523100000000, 0.0068347700000000 ] - [ 0.0059700500000000, 0.0229574200000000, 0.0094561500000000 ] - [ 0.0084895600000000, 0.0165449200000000, 0.0066563700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0029043900000000, -0.0078841700000000, -0.0042417300000000 ] - [ -0.0028170200000000, -0.0077980500000000, -0.0043706900000000 ] - [ 0.0028036300000000, 0.0077522200000000, -0.0044830200000000 ] - [ 0.0027608100000000, 0.0077402900000000, -0.0044309000000000 ] - [ -0.0028605800000000, 0.0078375500000000, -0.0037942200000000 ] - [ -0.0027814900000000, 0.0077063900000000, -0.0043213800000000 ] - [ -0.0012889500000000, 0.0031973700000000, -0.0090984100000000 ] - [ 0.0027553700000000, -0.0075415900000000, -0.0046399700000000 ] - [ 0.0030075400000000, -0.0290879200000000, -0.0206297100000000 ] - [ -0.0015311700000000, -0.0439630800000000, -0.0127157900000000 ] - [ 0.0012593200000000, 0.0437639100000000, -0.0123832300000000 ] - [ 0.0014091600000000, 0.0440305000000000, -0.0124695500000000 ] - [ -0.0014774700000000, 0.0437506700000000, -0.0124053500000000 ] - [ -0.0015164700000000, 0.0438406300000000, -0.0124730500000000 ] - [ 0.0014220200000000, -0.0439343100000000, -0.0125499900000000 ] - [ 0.0014618700000000, -0.0438425900000000, -0.0124801800000000 ] - [ -0.0053721500000000, -0.0011353900000000, 0.0102364500000000 ] - [ -0.0057243000000000, -0.0009882700000000, 0.0103666200000000 ] - [ 0.0058825000000000, 0.0010269800000000, 0.0104656300000000 ] - [ 0.0057734300000000, 0.0010410100000000, 0.0102663100000000 ] - [ -0.0059860200000000, 0.0009416900000000, 0.0105626200000000 ] - [ -0.0058150100000000, 0.0010123700000000, 0.0103065100000000 ] - [ 0.0062856400000000, -0.0013674400000000, 0.0099479400000000 ] - [ 0.0054369700000000, -0.0013800200000000, 0.0105013900000000 ] - [ 0.0180160800000000, -0.0053006000000000, 0.0038316300000000 ] - [ 0.0176403000000000, -0.0054822600000000, 0.0032463400000000 ] - [ -0.0176231500000000, 0.0057421600000000, 0.0032972200000000 ] - [ -0.0176303100000000, 0.0058609800000000, 0.0031289800000000 ] - [ 0.0175972100000000, 0.0056966400000000, 0.0033763800000000 ] - [ 0.0176117500000000, 0.0056906000000000, 0.0033275900000000 ] - [ -0.0173745000000000, -0.0058336300000000, 0.0033729300000000 ] - [ -0.0176622000000000, -0.0057273000000000, 0.0032652300000000 ] - [ -0.0079088600000000, 0.0035594900000000, 0.0131055800000000 ] - [ -0.0078592800000000, 0.0035712100000000, 0.0130660100000000 ] - [ 0.0078331000000000, -0.0035693500000000, 0.0130546000000000 ] - [ 0.0077459100000000, -0.0035755500000000, 0.0130494500000000 ] - [ -0.0034866500000000, -0.0095466800000000, 0.0043599500000000 ] - [ -0.0078730600000000, -0.0035381100000000, 0.0130276300000000 ] - [ 0.0072458100000000, 0.0026697900000000, 0.0121991000000000 ] - [ 0.0080042100000000, 0.0034622700000000, 0.0131439400000000 ] - [ 0.0089637400000000, 0.0216338100000000, 0.0180534400000000 ] - [ 0.0090259300000000, 0.0216496400000000, 0.0181558400000000 ] - [ -0.0091267200000000, -0.0216663500000000, 0.0181537900000000 ] - [ -0.0091603300000000, -0.0216600800000000, 0.0181740900000000 ] - [ 0.0107264100000000, -0.0220168900000000, 0.0192469600000000 ] - [ 0.0091280100000000, -0.0216236500000000, 0.0181460800000000 ] - [ -0.0086632200000000, 0.0214671400000000, 0.0190635500000000 ] - [ -0.0091154300000000, 0.0216997700000000, 0.0181760900000000 ] - [ -0.0009580400000000, 0.0000547600000000, -0.0098726800000000 ] - [ 0.0025301100000000, 0.0004938400000000, -0.0058893800000000 ] - [ -0.0030593100000000, -0.0011584500000000, -0.0061436600000000 ] - [ -0.0027251600000000, -0.0005685300000000, -0.0056811000000000 ] - [ 0.0026635200000000, -0.0005663900000000, -0.0061091300000000 ] - [ 0.0025585300000000, -0.0005364400000000, -0.0057939300000000 ] - [ -0.0025098500000000, 0.0004878900000000, -0.0057787200000000 ] - [ -0.0023281600000000, 0.0005120600000000, -0.0056062900000000 ] - [ 0.0003445400000000, 0.0033862600000000, -0.0102429600000000 ] - [ 0.0003297400000000, 0.0034274800000000, -0.0102400200000000 ] - [ -0.0035926800000000, -0.0027007000000000, 0.0002965200000000 ] - [ -0.0035187000000000, -0.0027929000000000, 0.0002995300000000 ] - [ 0.0034701200000000, 0.0028076100000000, 0.0003013300000000 ] - [ 0.0034986500000000, 0.0027785500000000, 0.0003731500000000 ] - [ 0.0048065100000000, 0.0032487300000000, -0.0010460700000000 ] - [ -0.0035127500000000, 0.0028800500000000, 0.0003541000000000 ] - [ 0.0019785600000000, 0.0022637300000000, 0.0001480100000000 ] - [ 0.0019761200000000, 0.0022853600000000, 0.0001391700000000 ] - [ -0.0019987600000000, -0.0022853300000000, 0.0001618400000000 ] - [ -0.0019493800000000, -0.0022787300000000, 0.0001785500000000 ] - [ 0.0018547900000000, -0.0022563500000000, -0.0001736600000000 ] - [ 0.0019021500000000, -0.0022536900000000, 0.0000940100000000 ] - [ -0.0016903500000000, 0.0025093100000000, 0.0001785700000000 ] - [ -0.0019346300000000, 0.0009514900000000, 0.0009687800000000 ] - [ -0.0071561100000000, 0.0051190300000000, -0.0060250900000000 ] - [ -0.0076321700000000, 0.0048714700000000, -0.0051558400000000 ] - [ 0.0077392400000000, -0.0048125700000000, -0.0051220700000000 ] - [ 0.0077006500000000, -0.0049498400000000, -0.0050551500000000 ] - [ -0.0076492600000000, -0.0048647400000000, -0.0051227400000000 ] - [ -0.0076364600000000, -0.0048996700000000, -0.0051527000000000 ] - [ 0.0070649000000000, 0.0053914600000000, -0.0051338100000000 ] - [ 0.0076681100000000, 0.0048774000000000, -0.0051211100000000 ] - [ 0.0021090900000000, 0.0041182900000000, -0.0096630700000000 ] - [ 0.0021960800000000, 0.0054360900000000, -0.0067168800000000 ] - [ -0.0008405000000000, -0.0041884400000000, -0.0065854300000000 ] - [ -0.0021764600000000, -0.0053836900000000, -0.0066442500000000 ] - [ 0.0022170600000000, -0.0053341400000000, -0.0067208800000000 ] - [ 0.0022042400000000, -0.0053804300000000, -0.0066983000000000 ] - [ -0.0022198200000000, 0.0054162000000000, -0.0066588400000000 ] - [ -0.0021894400000000, 0.0053100700000000, -0.0066284700000000 ] - [ -0.0007803400000000, -0.0030617400000000, -0.0099859700000000 ] - [ -0.0002298400000000, -0.0034871600000000, -0.0097631900000000 ] - [ 0.0035669600000000, -0.0027792700000000, 0.0002884300000000 ] - [ 0.0035749700000000, -0.0028064800000000, 0.0003192300000000 ] - [ -0.0007374000000000, 0.0035505400000000, -0.0097573600000000 ] - [ -0.0003154100000000, 0.0034252000000000, -0.0101634600000000 ] - [ 0.0002648400000000, -0.0033418900000000, -0.0102776900000000 ] - [ 0.0002858400000000, -0.0033347400000000, -0.0102852000000000 ] - [ -0.0138428200000000, -0.0093960500000000, 0.0422470800000000 ] - [ -0.0039474900000000, 0.0058217300000000, 0.0060196800000000 ] - [ 0.0040164900000000, -0.0058618800000000, 0.0058370700000000 ] - [ 0.0039659600000000, -0.0058256800000000, 0.0058637800000000 ] - [ -0.0039779500000000, -0.0058210600000000, 0.0060182900000000 ] - [ -0.0040040400000000, -0.0058260300000000, 0.0059725100000000 ] - [ 0.0040407300000000, 0.0058365000000000, 0.0059511900000000 ] - [ 0.0040729000000000, 0.0058861300000000, 0.0059512200000000 ] - [ 0.0065262500000000, -0.0023814300000000, -0.0134534000000000 ] - [ 0.0066107600000000, -0.0023271800000000, -0.0134595300000000 ] - [ -0.0065971400000000, 0.0023404800000000, -0.0134504100000000 ] - [ -0.0065871800000000, 0.0023439300000000, -0.0134618400000000 ] - [ 0.0006614400000000, 0.0049999100000000, -0.0173597800000000 ] - [ 0.0065762500000000, 0.0023109400000000, -0.0134612800000000 ] - [ -0.0067516300000000, -0.0018957900000000, -0.0137884200000000 ] - [ -0.0066227700000000, -0.0024176800000000, -0.0134030100000000 ] - [ -0.0088001600000000, 0.0170354100000000, 0.0066090900000000 ] - [ -0.0085926300000000, 0.0170625500000000, 0.0067927300000000 ] - [ 0.0086219300000000, -0.0170441700000000, 0.0068337200000000 ] - [ 0.0086413000000000, -0.0170528900000000, 0.0068364000000000 ] - [ -0.0068460700000000, -0.0167249600000000, 0.0057647800000000 ] - [ -0.0085791800000000, -0.0170792200000000, 0.0067827100000000 ] - [ 0.0112968100000000, 0.0109704300000000, 0.0041211000000000 ] - [ 0.0087159200000000, 0.0175836600000000, 0.0069614800000000 ]- atom: 105 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0032854400000000, -0.0087951600000000, 0.0028781900000000 ] - [ -0.0026727400000000, -0.0077093900000000, -0.0043970500000000 ] - [ 0.0028198700000000, 0.0081370400000000, -0.0047232300000000 ] - [ 0.0030073300000000, 0.0075218900000000, -0.0045470000000000 ] - [ -0.0030028900000000, 0.0077337200000000, -0.0043422500000000 ] - [ -0.0028866200000000, 0.0077598000000000, -0.0043763100000000 ] - [ 0.0026676200000000, -0.0077655400000000, -0.0043805900000000 ] - [ 0.0026280700000000, -0.0077405400000000, -0.0043883400000000 ] - [ -0.0013145500000000, -0.0438808400000000, -0.0126340800000000 ] - [ -0.0015785500000000, -0.0438969100000000, -0.0124600300000000 ] - [ 0.0013459600000000, 0.0438370200000000, -0.0124659000000000 ] - [ 0.0013624300000000, 0.0438121900000000, -0.0124736900000000 ] - [ 0.0107967900000000, 0.0367515700000000, -0.0106117100000000 ] - [ -0.0013678100000000, 0.0438473100000000, -0.0124644700000000 ] - [ 0.0016535800000000, -0.0439677700000000, -0.0124078500000000 ] - [ 0.0017297400000000, -0.0437975000000000, -0.0125120100000000 ] - [ -0.0060294600000000, -0.0010222900000000, 0.0104893500000000 ] - [ -0.0058150200000000, -0.0009865600000000, 0.0103197900000000 ] - [ 0.0054858400000000, 0.0014121400000000, 0.0104743200000000 ] - [ 0.0056261900000000, 0.0008675200000000, 0.0103265900000000 ] - [ -0.0057339500000000, 0.0010039000000000, 0.0101786100000000 ] - [ -0.0057539200000000, 0.0009955700000000, 0.0102864400000000 ] - [ 0.0057871800000000, -0.0013166800000000, 0.0101555400000000 ] - [ 0.0058008500000000, -0.0006786900000000, 0.0102476800000000 ] - [ 0.0174761200000000, -0.0056641200000000, 0.0033429700000000 ] - [ 0.0175615200000000, -0.0057263500000000, 0.0033065200000000 ] - [ -0.0177407000000000, 0.0057984300000000, 0.0032864300000000 ] - [ -0.0176298900000000, 0.0055464300000000, 0.0035249300000000 ] - [ 0.0178273900000000, 0.0057684300000000, 0.0034940200000000 ] - [ 0.0177248500000000, 0.0056403800000000, 0.0032893200000000 ] - [ -0.0179869800000000, 0.0010687400000000, -0.0029901000000000 ] - [ -0.0175116000000000, -0.0053483400000000, 0.0031932200000000 ] - [ -0.0073199000000000, 0.0034478900000000, 0.0130923900000000 ] - [ -0.0076851800000000, 0.0035341000000000, 0.0130513000000000 ] - [ 0.0082123900000000, -0.0037835700000000, 0.0130433000000000 ] - [ 0.0079497100000000, -0.0029542400000000, 0.0128542500000000 ] - [ -0.0081175500000000, -0.0036061600000000, 0.0130080500000000 ] - [ -0.0079624000000000, -0.0035828500000000, 0.0130610600000000 ] - [ 0.0076190600000000, 0.0035835600000000, 0.0131515900000000 ] - [ 0.0076233900000000, 0.0035515000000000, 0.0131126200000000 ] - [ 0.0101511200000000, 0.0143176200000000, 0.0128194200000000 ] - [ 0.0093104400000000, 0.0210246300000000, 0.0180938400000000 ] - [ -0.0090374700000000, -0.0216334300000000, 0.0181230700000000 ] - [ -0.0089135000000000, -0.0216676800000000, 0.0180980300000000 ] - [ 0.0083527600000000, -0.0214017600000000, 0.0181312000000000 ] - [ 0.0090110600000000, -0.0217734600000000, 0.0181320100000000 ] - [ -0.0092072400000000, 0.0215571900000000, 0.0181644100000000 ] - [ -0.0092116100000000, 0.0216814500000000, 0.0181267400000000 ] - [ 0.0030331100000000, 0.0005569400000000, -0.0057978700000000 ] - [ 0.0025935000000000, 0.0005347100000000, -0.0057366900000000 ] - [ -0.0022122900000000, -0.0007731400000000, -0.0058884100000000 ] - [ -0.0022746200000000, -0.0003473800000000, -0.0059188400000000 ] - [ 0.0020665400000000, -0.0006389000000000, -0.0059620100000000 ] - [ 0.0024446400000000, -0.0005411200000000, -0.0058295200000000 ] - [ -0.0030599300000000, 0.0023407000000000, -0.0045275200000000 ] - [ -0.0027255500000000, -0.0009279700000000, -0.0049538400000000 ] - [ 0.0003142600000000, 0.0034039400000000, -0.0101285800000000 ] - [ 0.0002988200000000, 0.0033097700000000, -0.0102949600000000 ] - [ -0.0026120700000000, -0.0014671700000000, 0.0003189700000000 ] - [ -0.0035040000000000, -0.0028640100000000, 0.0003183000000000 ] - [ 0.0035283400000000, 0.0028596600000000, 0.0002775200000000 ] - [ 0.0034978400000000, 0.0026996000000000, 0.0003305300000000 ] - [ -0.0005859300000000, 0.0028963000000000, 0.0006496200000000 ] - [ -0.0034600300000000, 0.0028363200000000, 0.0003177200000000 ] - [ 0.0012545200000000, 0.0010271900000000, -0.0025790100000000 ] - [ 0.0018842600000000, 0.0022864600000000, 0.0001795900000000 ] - [ -0.0025117900000000, -0.0024473500000000, 0.0005721200000000 ] - [ -0.0021109400000000, -0.0022068900000000, 0.0001466700000000 ] - [ 0.0021311800000000, -0.0022389100000000, 0.0001546000000000 ] - [ 0.0020327700000000, -0.0022696000000000, 0.0001707800000000 ] - [ -0.0018571800000000, 0.0023042000000000, 0.0001822300000000 ] - [ -0.0018199500000000, 0.0022857500000000, 0.0001979800000000 ] - [ -0.0071161100000000, 0.0045531300000000, -0.0051455400000000 ] - [ -0.0076344800000000, 0.0050186400000000, -0.0051231100000000 ] - [ 0.0077067800000000, -0.0049568800000000, -0.0051044600000000 ] - [ 0.0077410400000000, -0.0048054500000000, -0.0050517400000000 ] - [ -0.0070282500000000, -0.0052492800000000, -0.0062709600000000 ] - [ -0.0076590700000000, -0.0048373200000000, -0.0051480000000000 ] - [ 0.0080171000000000, 0.0049936400000000, -0.0057049200000000 ] - [ 0.0076564700000000, 0.0048868600000000, -0.0051664700000000 ] - [ 0.0023901500000000, 0.0054552500000000, -0.0066137400000000 ] - [ 0.0022646000000000, 0.0053860700000000, -0.0066919900000000 ] - [ -0.0020406100000000, -0.0053291600000000, -0.0065656600000000 ] - [ -0.0021199200000000, -0.0053330900000000, -0.0066751200000000 ] - [ 0.0090557400000000, -0.0001431100000000, -0.0129761300000000 ] - [ 0.0020774500000000, -0.0053696000000000, -0.0066637900000000 ] - [ -0.0022936300000000, 0.0053637300000000, -0.0066724400000000 ] - [ -0.0026356900000000, 0.0055231100000000, -0.0074341200000000 ] - [ -0.0003072100000000, -0.0034217600000000, -0.0101739500000000 ] - [ -0.0000244400000000, -0.0035772100000000, -0.0103901100000000 ] - [ 0.0035606100000000, -0.0028724200000000, 0.0003691100000000 ] - [ 0.0035210200000000, -0.0027786300000000, 0.0003157600000000 ] - [ 0.0000223000000000, 0.0028623800000000, -0.0094975900000000 ] - [ -0.0002590100000000, 0.0034888900000000, -0.0102217300000000 ] - [ 0.0006273400000000, -0.0029717900000000, -0.0096643000000000 ] - [ 0.0003399400000000, -0.0034969800000000, -0.0100699700000000 ] - [ -0.0038059500000000, 0.0059393500000000, 0.0060205300000000 ] - [ -0.0039361100000000, 0.0058062600000000, 0.0059370200000000 ] - [ 0.0041502900000000, -0.0058368100000000, 0.0059512400000000 ] - [ 0.0040860200000000, -0.0058085300000000, 0.0059611600000000 ] - [ -0.0009409400000000, -0.0009085900000000, 0.0118989200000000 ] - [ -0.0041416200000000, -0.0058790300000000, 0.0059715400000000 ] - [ 0.0039144300000000, 0.0058490400000000, 0.0059252000000000 ] - [ 0.0037283900000000, 0.0054977800000000, 0.0058005700000000 ] - [ -0.0207574200000000, -0.0037050700000000, -0.0096472100000000 ] - [ 0.0063773000000000, -0.0022644100000000, -0.0133613100000000 ] - [ -0.0067443300000000, 0.0022650800000000, -0.0133657500000000 ] - [ -0.0068051700000000, 0.0024288100000000, -0.0133918900000000 ] - [ 0.0068380000000000, 0.0024273900000000, -0.0134505400000000 ] - [ 0.0066738400000000, 0.0023250600000000, -0.0134613600000000 ] - [ -0.0064844600000000, -0.0022798500000000, -0.0134771900000000 ] - [ -0.0064844600000000, -0.0023662700000000, -0.0134645500000000 ] - [ -0.0086902900000000, 0.0171715200000000, 0.0079109900000000 ] - [ -0.0086600700000000, 0.0170358600000000, 0.0068477100000000 ] - [ 0.0086624900000000, -0.0174231100000000, 0.0068794200000000 ] - [ 0.0086318300000000, -0.0167195800000000, 0.0067936600000000 ] - [ -0.0084193400000000, -0.0170882400000000, 0.0067450600000000 ] - [ -0.0085453000000000, -0.0170679800000000, 0.0067888800000000 ] - [ 0.0086897500000000, 0.0170829900000000, 0.0068470300000000 ] - [ 0.0086892000000000, 0.0170100600000000, 0.0067999000000000 ]- atom: 105 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022026300000000, -0.0066859900000000, -0.0117151500000000 ] - [ -0.0028957100000000, -0.0077751100000000, -0.0044006700000000 ] - [ 0.0027485700000000, 0.0073440400000000, -0.0040719800000000 ] - [ 0.0025613200000000, 0.0079618400000000, -0.0042497300000000 ] - [ -0.0025658800000000, 0.0077501300000000, -0.0044558500000000 ] - [ -0.0026815400000000, 0.0077240700000000, -0.0044214800000000 ] - [ 0.0028988100000000, -0.0077182700000000, -0.0044169600000000 ] - [ 0.0029391500000000, -0.0077441500000000, -0.0044099000000000 ] - [ -0.0017123100000000, -0.0437995700000000, -0.0123078600000000 ] - [ -0.0014192800000000, -0.0437907200000000, -0.0124877900000000 ] - [ 0.0016526400000000, 0.0438506500000000, -0.0124814400000000 ] - [ 0.0016366300000000, 0.0438744800000000, -0.0124739500000000 ] - [ -0.0130793400000000, 0.0507082300000000, -0.0142363900000000 ] - [ -0.0016308100000000, 0.0438402300000000, -0.0124838100000000 ] - [ 0.0013455700000000, -0.0437192700000000, -0.0125387900000000 ] - [ 0.0012676800000000, -0.0438924700000000, -0.0124357500000000 ] - [ -0.0055171500000000, -0.0009422900000000, 0.0101431600000000 ] - [ -0.0057315400000000, -0.0009784600000000, 0.0103129100000000 ] - [ 0.0060615000000000, 0.0005500500000000, 0.0101593000000000 ] - [ 0.0059191400000000, 0.0010977300000000, 0.0103066200000000 ] - [ -0.0058159200000000, 0.0009622900000000, 0.0104517300000000 ] - [ -0.0057930600000000, 0.0009695100000000, 0.0103468500000000 ] - [ 0.0057562700000000, -0.0006488500000000, 0.0104764600000000 ] - [ 0.0057430900000000, -0.0012826000000000, 0.0103830000000000 ] - [ 0.0177869000000000, -0.0057312000000000, 0.0033202200000000 ] - [ 0.0176972800000000, -0.0056675200000000, 0.0033504500000000 ] - [ -0.0175183400000000, 0.0055963100000000, 0.0033700400000000 ] - [ -0.0176319700000000, 0.0058505900000000, 0.0031323700000000 ] - [ 0.0174338800000000, 0.0056257000000000, 0.0031613300000000 ] - [ 0.0175341600000000, 0.0057532000000000, 0.0033677300000000 ] - [ -0.0172292900000000, -0.0125652600000000, 0.0097334100000000 ] - [ -0.0177479300000000, -0.0060439800000000, 0.0034641700000000 ] - [ -0.0083617700000000, 0.0036871800000000, 0.0130636500000000 ] - [ -0.0079937200000000, 0.0036000100000000, 0.0130956800000000 ] - [ 0.0074563700000000, -0.0033522900000000, 0.0131008700000000 ] - [ 0.0077239400000000, -0.0041796300000000, 0.0132926000000000 ] - [ -0.0075596800000000, -0.0035282600000000, 0.0131405300000000 ] - [ -0.0077158100000000, -0.0035523500000000, 0.0130865800000000 ] - [ 0.0080602500000000, 0.0035515200000000, 0.0129956300000000 ] - [ 0.0080553500000000, 0.0035840000000000, 0.0130345600000000 ] - [ 0.0081140500000000, 0.0290728900000000, 0.0235236500000000 ] - [ 0.0089172400000000, 0.0222800000000000, 0.0181990800000000 ] - [ -0.0091903500000000, -0.0216736000000000, 0.0181707000000000 ] - [ -0.0093091600000000, -0.0216354900000000, 0.0181883500000000 ] - [ 0.0098754400000000, -0.0219057900000000, 0.0181613200000000 ] - [ 0.0092168900000000, -0.0215327800000000, 0.0181603300000000 ] - [ -0.0090177500000000, 0.0217515200000000, 0.0181320100000000 ] - [ -0.0090158500000000, 0.0216238900000000, 0.0181667900000000 ] - [ 0.0020067500000000, 0.0004960700000000, -0.0057699500000000 ] - [ 0.0024469500000000, 0.0005207500000000, -0.0058298000000000 ] - [ -0.0028376000000000, -0.0002705600000000, -0.0056736400000000 ] - [ -0.0027741700000000, -0.0006977200000000, -0.0056418800000000 ] - [ 0.0029762500000000, -0.0004056100000000, -0.0056009400000000 ] - [ 0.0025991500000000, -0.0005059100000000, -0.0057350500000000 ] - [ -0.0019828100000000, -0.0012857200000000, -0.0070284400000000 ] - [ -0.0023180300000000, 0.0019843300000000, -0.0066049800000000 ] - [ 0.0003147200000000, 0.0034286100000000, -0.0102125500000000 ] - [ 0.0003315600000000, 0.0035239400000000, -0.0100475100000000 ] - [ -0.0043952900000000, -0.0041399700000000, 0.0003101100000000 ] - [ -0.0035117900000000, -0.0027409800000000, 0.0003109500000000 ] - [ 0.0034869000000000, 0.0027453200000000, 0.0003513600000000 ] - [ 0.0035167900000000, 0.0029071200000000, 0.0002977900000000 ] - [ -0.0066163500000000, 0.0026715000000000, 0.0000084900000000 ] - [ -0.0035557500000000, 0.0027683000000000, 0.0003115500000000 ] - [ 0.0026650800000000, 0.0035305600000000, 0.0028956800000000 ] - [ 0.0020485600000000, 0.0022719200000000, 0.0001500800000000 ] - [ -0.0014279200000000, -0.0021120700000000, -0.0002537800000000 ] - [ -0.0018231500000000, -0.0023518100000000, 0.0001816900000000 ] - [ 0.0017993600000000, -0.0023191200000000, 0.0001721000000000 ] - [ 0.0019000200000000, -0.0022880600000000, 0.0001571600000000 ] - [ -0.0020769300000000, 0.0022552100000000, 0.0001465000000000 ] - [ -0.0021153200000000, 0.0022742000000000, 0.0001307900000000 ] - [ -0.0081895000000000, 0.0052382700000000, -0.0051372800000000 ] - [ -0.0076743900000000, 0.0047725100000000, -0.0051627800000000 ] - [ 0.0076024800000000, -0.0048334400000000, -0.0051793700000000 ] - [ 0.0075686900000000, -0.0049850500000000, -0.0052344500000000 ] - [ -0.0082743000000000, -0.0045457800000000, -0.0040149800000000 ] - [ -0.0076511700000000, -0.0049538300000000, -0.0051363900000000 ] - [ 0.0072946000000000, 0.0047987100000000, -0.0045864800000000 ] - [ 0.0076523200000000, 0.0049052900000000, -0.0051191800000000 ] - [ 0.0019738900000000, 0.0052690900000000, -0.0067549600000000 ] - [ 0.0021053500000000, 0.0053398900000000, -0.0066758000000000 ] - [ -0.0023299700000000, -0.0053997200000000, -0.0068024200000000 ] - [ -0.0022504700000000, -0.0053948100000000, -0.0066926500000000 ] - [ -0.0043886700000000, -0.0103555100000000, -0.0006610800000000 ] - [ 0.0022930000000000, -0.0053594500000000, -0.0067042500000000 ] - [ -0.0020764900000000, 0.0053622000000000, -0.0066959500000000 ] - [ -0.0017337600000000, 0.0052011000000000, -0.0059287600000000 ] - [ -0.0003227600000000, -0.0034159600000000, -0.0101694000000000 ] - [ -0.0006038900000000, -0.0032555100000000, -0.0099500700000000 ] - [ 0.0034538900000000, -0.0027323500000000, 0.0002597100000000 ] - [ 0.0034938100000000, -0.0028267000000000, 0.0003136400000000 ] - [ -0.0006513200000000, 0.0039725700000000, -0.0108442800000000 ] - [ -0.0003717000000000, 0.0033470500000000, -0.0101223600000000 ] - [ 0.0000013700000000, -0.0038684100000000, -0.0106796800000000 ] - [ 0.0002902600000000, -0.0033379600000000, -0.0102716300000000 ] - [ -0.0042190000000000, 0.0057046700000000, 0.0058903000000000 ] - [ -0.0040915800000000, 0.0058382300000000, 0.0059759900000000 ] - [ 0.0038765100000000, -0.0058058800000000, 0.0059629800000000 ] - [ 0.0039402800000000, -0.0058336700000000, 0.0059521000000000 ] - [ -0.0069807600000000, -0.0105757300000000, 0.0002096900000000 ] - [ -0.0038866500000000, -0.0057631700000000, 0.0059412400000000 ] - [ 0.0041119400000000, 0.0057949200000000, 0.0059886100000000 ] - [ 0.0043001900000000, 0.0061473500000000, 0.0061180000000000 ] - [ 0.0329353700000000, -0.0010983700000000, -0.0174254400000000 ] - [ 0.0068141300000000, -0.0024018500000000, -0.0135505800000000 ] - [ -0.0064474400000000, 0.0024025800000000, -0.0135482000000000 ] - [ -0.0063865500000000, 0.0022381100000000, -0.0135209300000000 ] - [ 0.0063564700000000, 0.0022388000000000, -0.0134612700000000 ] - [ 0.0065174300000000, 0.0023417100000000, -0.0134519900000000 ] - [ -0.0067077400000000, -0.0023881000000000, -0.0134367000000000 ] - [ -0.0067074400000000, -0.0022996300000000, -0.0134489300000000 ] - [ -0.0085161200000000, 0.0169585200000000, 0.0057035700000000 ] - [ -0.0085462000000000, 0.0170944600000000, 0.0067697600000000 ] - [ 0.0085446400000000, -0.0167110700000000, 0.0067383600000000 ] - [ 0.0085752000000000, -0.0174088000000000, 0.0068230200000000 ] - [ -0.0087860100000000, -0.0170423400000000, 0.0068732900000000 ] - [ -0.0086611100000000, -0.0170621700000000, 0.0068292100000000 ] - [ 0.0085153000000000, 0.0170459800000000, 0.0067707500000000 ] - [ 0.0085155100000000, 0.0171188300000000, 0.0068177100000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029336500000000, -0.0087738600000000, -0.0064413300000000 ] - [ -0.0028461600000000, -0.0079780600000000, -0.0043761100000000 ] - [ 0.0030060900000000, 0.0076591600000000, -0.0042717800000000 ] - [ 0.0025134600000000, 0.0075837900000000, -0.0044382100000000 ] - [ -0.0027967300000000, 0.0077674500000000, -0.0044556000000000 ] - [ -0.0027885200000000, 0.0076908100000000, -0.0043982000000000 ] - [ 0.0025927900000000, -0.0078267300000000, -0.0043218200000000 ] - [ 0.0030682000000000, -0.0077980000000000, -0.0044777900000000 ] - [ -0.0013205200000000, -0.0437348500000000, -0.0123967500000000 ] - [ -0.0015281000000000, -0.0439422100000000, -0.0124826400000000 ] - [ 0.0014619500000000, 0.0438485000000000, -0.0124320100000000 ] - [ 0.0015277300000000, 0.0438848800000000, -0.0125221600000000 ] - [ -0.0041908200000000, 0.0436600600000000, -0.0129747900000000 ] - [ -0.0015276600000000, 0.0436541300000000, -0.0124739500000000 ] - [ 0.0014452600000000, -0.0438527100000000, -0.0121760600000000 ] - [ 0.0014097700000000, -0.0437977000000000, -0.0126706900000000 ] - [ -0.0057066100000000, -0.0008242400000000, 0.0104327300000000 ] - [ -0.0058027500000000, -0.0011622300000000, 0.0103392200000000 ] - [ 0.0057524500000000, 0.0010149900000000, 0.0103305600000000 ] - [ 0.0056825800000000, 0.0009115000000000, 0.0102611300000000 ] - [ -0.0057667000000000, 0.0011738600000000, 0.0104406700000000 ] - [ -0.0057547600000000, 0.0008289000000000, 0.0103239300000000 ] - [ 0.0054507500000000, -0.0014366600000000, 0.0100261500000000 ] - [ 0.0060320200000000, -0.0013890600000000, 0.0105649200000000 ] - [ 0.0175734200000000, -0.0056148400000000, 0.0034431500000000 ] - [ 0.0176123900000000, -0.0058220100000000, 0.0032683800000000 ] - [ -0.0176270000000000, 0.0056380800000000, 0.0033062300000000 ] - [ -0.0177265200000000, 0.0057855300000000, 0.0032611500000000 ] - [ 0.0175559200000000, 0.0059393700000000, 0.0033024300000000 ] - [ 0.0176138900000000, 0.0055468300000000, 0.0033828500000000 ] - [ -0.0131708800000000, 0.0020993200000000, -0.0036427500000000 ] - [ -0.0176845000000000, -0.0066730400000000, 0.0034581100000000 ] - [ -0.0079580200000000, 0.0037096700000000, 0.0131657200000000 ] - [ -0.0077965400000000, 0.0034536200000000, 0.0130835500000000 ] - [ 0.0075240100000000, -0.0028742800000000, 0.0125146000000000 ] - [ 0.0077120100000000, -0.0030715700000000, 0.0130512800000000 ] - [ -0.0077865700000000, -0.0034886600000000, 0.0130791800000000 ] - [ -0.0078409800000000, -0.0036784000000000, 0.0130572200000000 ] - [ 0.0078148700000000, 0.0035884000000000, 0.0130393500000000 ] - [ 0.0078507500000000, 0.0035787200000000, 0.0130736400000000 ] - [ 0.0028646500000000, 0.0313484800000000, 0.0255338500000000 ] - [ 0.0092212200000000, 0.0207063900000000, 0.0181045200000000 ] - [ -0.0090687700000000, -0.0218149800000000, 0.0180736500000000 ] - [ -0.0089839100000000, -0.0213883400000000, 0.0181171200000000 ] - [ 0.0091305800000000, -0.0217213400000000, 0.0181755400000000 ] - [ 0.0091176000000000, -0.0217091500000000, 0.0181361400000000 ] - [ -0.0089079100000000, 0.0218588400000000, 0.0181557700000000 ] - [ -0.0090654700000000, 0.0214995100000000, 0.0182104300000000 ] - [ 0.0024190800000000, 0.0006160800000000, -0.0057996300000000 ] - [ 0.0025498600000000, 0.0007383700000000, -0.0057919600000000 ] - [ -0.0025266600000000, -0.0004814100000000, -0.0057997200000000 ] - [ -0.0024429800000000, -0.0005627100000000, -0.0056646700000000 ] - [ 0.0027471700000000, -0.0007341200000000, -0.0056842800000000 ] - [ 0.0024812500000000, -0.0003050000000000, -0.0058015800000000 ] - [ -0.0021098900000000, 0.0046871400000000, -0.0041616800000000 ] - [ -0.0034275900000000, 0.0043524900000000, -0.0070795900000000 ] - [ 0.0003750100000000, 0.0033841800000000, -0.0101566700000000 ] - [ 0.0002900300000000, 0.0034435900000000, -0.0101924600000000 ] - [ -0.0035032600000000, -0.0034293000000000, 0.0004678800000000 ] - [ -0.0035197600000000, -0.0027327800000000, 0.0003208200000000 ] - [ 0.0035513200000000, 0.0029299900000000, 0.0001634000000000 ] - [ 0.0034748600000000, 0.0028302300000000, 0.0002492200000000 ] - [ -0.0022046700000000, 0.0018864900000000, 0.0002684400000000 ] - [ -0.0035872900000000, 0.0028657000000000, 0.0002924700000000 ] - [ 0.0004341800000000, 0.0050051800000000, 0.0058292500000000 ] - [ 0.0019685500000000, 0.0023790600000000, 0.0001366700000000 ] - [ -0.0028671100000000, -0.0022482400000000, -0.0012594500000000 ] - [ -0.0019135600000000, -0.0021519000000000, 0.0002378500000000 ] - [ 0.0019325900000000, -0.0022879700000000, 0.0001730200000000 ] - [ 0.0019912400000000, -0.0022542800000000, 0.0001467500000000 ] - [ -0.0019258500000000, 0.0023772400000000, 0.0001587400000000 ] - [ -0.0020687000000000, 0.0022219100000000, 0.0001679800000000 ] - [ -0.0080633700000000, 0.0047514800000000, -0.0052210900000000 ] - [ -0.0076326900000000, 0.0050590000000000, -0.0051122600000000 ] - [ 0.0075761000000000, -0.0048189800000000, -0.0051378100000000 ] - [ 0.0077258400000000, -0.0050159800000000, -0.0051436100000000 ] - [ -0.0076069600000000, -0.0049560100000000, -0.0049218800000000 ] - [ -0.0076504400000000, -0.0048338700000000, -0.0051398800000000 ] - [ 0.0087639900000000, 0.0049095800000000, -0.0066583000000000 ] - [ 0.0076330800000000, 0.0049128100000000, -0.0051488000000000 ] - [ 0.0022350000000000, 0.0052507100000000, -0.0066618800000000 ] - [ 0.0021893900000000, 0.0054330300000000, -0.0066627100000000 ] - [ -0.0021599800000000, -0.0054083100000000, -0.0067082600000000 ] - [ -0.0022233300000000, -0.0053475900000000, -0.0066723400000000 ] - [ 0.0055617100000000, -0.0043212800000000, -0.0093013400000000 ] - [ 0.0021661500000000, -0.0052665500000000, -0.0067100100000000 ] - [ -0.0021546200000000, 0.0054266800000000, -0.0066938700000000 ] - [ -0.0014462200000000, 0.0051301500000000, -0.0053699500000000 ] - [ -0.0002771400000000, -0.0034265200000000, -0.0102033700000000 ] - [ -0.0015606300000000, -0.0038419500000000, -0.0097106600000000 ] - [ 0.0034763700000000, -0.0027871400000000, 0.0002916200000000 ] - [ 0.0035199100000000, -0.0027775500000000, 0.0003185000000000 ] - [ -0.0003663200000000, 0.0033922100000000, -0.0102834300000000 ] - [ -0.0002677000000000, 0.0035270800000000, -0.0101885400000000 ] - [ 0.0004330200000000, -0.0036495000000000, -0.0098485600000000 ] - [ 0.0003154800000000, -0.0032256300000000, -0.0102504700000000 ] - [ -0.0040317200000000, 0.0057489500000000, 0.0060011700000000 ] - [ -0.0040374200000000, 0.0059042900000000, 0.0059469100000000 ] - [ 0.0039998900000000, -0.0058580100000000, 0.0059611400000000 ] - [ 0.0040012100000000, -0.0057971700000000, 0.0059642700000000 ] - [ -0.0001465400000000, -0.0048592300000000, 0.0085952100000000 ] - [ -0.0040814700000000, -0.0056993000000000, 0.0059317000000000 ] - [ 0.0040392700000000, 0.0059925500000000, 0.0060360900000000 ] - [ 0.0038865300000000, 0.0059278200000000, 0.0055067800000000 ] - [ 0.0054151400000000, -0.0296038400000000, -0.0157281000000000 ] - [ 0.0066645900000000, -0.0018181200000000, -0.0133979400000000 ] - [ -0.0066656500000000, 0.0024080800000000, -0.0135225500000000 ] - [ -0.0065022500000000, 0.0024007000000000, -0.0133706200000000 ] - [ 0.0065047600000000, 0.0023107300000000, -0.0134122900000000 ] - [ 0.0066065500000000, 0.0023769400000000, -0.0134574600000000 ] - [ -0.0065631300000000, -0.0023545100000000, -0.0135293500000000 ] - [ -0.0066504000000000, -0.0023543100000000, -0.0133959100000000 ] - [ -0.0084724500000000, 0.0172395400000000, 0.0063000900000000 ] - [ -0.0085599700000000, 0.0171608100000000, 0.0068210000000000 ] - [ 0.0084694200000000, -0.0169478400000000, 0.0068101100000000 ] - [ 0.0088744300000000, -0.0168537700000000, 0.0068827400000000 ] - [ -0.0086043200000000, -0.0170816200000000, 0.0067984000000000 ] - [ -0.0086086800000000, -0.0170629100000000, 0.0067982400000000 ] - [ 0.0086558900000000, 0.0170416600000000, 0.0068061200000000 ] - [ 0.0085475900000000, 0.0170748100000000, 0.0068118200000000 ]- atom: 105 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025713500000000, -0.0067591200000000, -0.0023066700000000 ] - [ -0.0027211600000000, -0.0075066600000000, -0.0044210600000000 ] - [ 0.0025633800000000, 0.0078263200000000, -0.0045271400000000 ] - [ 0.0030563200000000, 0.0079009200000000, -0.0043584000000000 ] - [ -0.0027741700000000, 0.0077183500000000, -0.0043418900000000 ] - [ -0.0027803000000000, 0.0077938600000000, -0.0043993800000000 ] - [ 0.0029755600000000, -0.0076569900000000, -0.0044754000000000 ] - [ 0.0025006900000000, -0.0076848300000000, -0.0043204300000000 ] - [ -0.0016782900000000, -0.0439499800000000, -0.0125520300000000 ] - [ -0.0014702300000000, -0.0437453100000000, -0.0124650200000000 ] - [ 0.0015368500000000, 0.0438399300000000, -0.0125152200000000 ] - [ 0.0014705900000000, 0.0438023500000000, -0.0124251000000000 ] - [ 0.0011908200000000, 0.0440782000000000, -0.0120081700000000 ] - [ -0.0014690400000000, 0.0440327500000000, -0.0124756500000000 ] - [ 0.0015530400000000, -0.0438319500000000, -0.0127680400000000 ] - [ 0.0015889900000000, -0.0438892200000000, -0.0122732700000000 ] - [ -0.0058387100000000, -0.0011406600000000, 0.0102022100000000 ] - [ -0.0057442900000000, -0.0008016400000000, 0.0102942700000000 ] - [ 0.0057961600000000, 0.0009478800000000, 0.0103025100000000 ] - [ 0.0058643000000000, 0.0010529500000000, 0.0103721400000000 ] - [ -0.0057805000000000, 0.0007915600000000, 0.0101922200000000 ] - [ -0.0057921000000000, 0.0011374100000000, 0.0103095600000000 ] - [ 0.0060934600000000, -0.0005279600000000, 0.0106018700000000 ] - [ 0.0055160000000000, -0.0005748300000000, 0.0100623800000000 ] - [ 0.0176861200000000, -0.0057793500000000, 0.0032148900000000 ] - [ 0.0176467800000000, -0.0055720700000000, 0.0033885300000000 ] - [ -0.0176325700000000, 0.0057583400000000, 0.0033499900000000 ] - [ -0.0175341800000000, 0.0056107000000000, 0.0033949300000000 ] - [ 0.0177060600000000, 0.0054534500000000, 0.0033534900000000 ] - [ 0.0176463500000000, 0.0058481300000000, 0.0032741100000000 ] - [ -0.0223569200000000, -0.0138568200000000, 0.0106261400000000 ] - [ -0.0175758400000000, -0.0047047900000000, 0.0031965000000000 ] - [ -0.0077164300000000, 0.0034270300000000, 0.0129812200000000 ] - [ -0.0078808800000000, 0.0036815000000000, 0.0130642200000000 ] - [ 0.0081712100000000, -0.0042648100000000, 0.0136262000000000 ] - [ 0.0079806100000000, -0.0040567000000000, 0.0130885500000000 ] - [ -0.0078905700000000, -0.0036457200000000, 0.0130694400000000 ] - [ -0.0078364800000000, -0.0034560000000000, 0.0130911400000000 ] - [ 0.0078634000000000, 0.0035478100000000, 0.0131087200000000 ] - [ 0.0078262600000000, 0.0035572200000000, 0.0130745900000000 ] - [ 0.0151275600000000, 0.0123221800000000, 0.0111204800000000 ] - [ 0.0090089300000000, 0.0225792100000000, 0.0181884100000000 ] - [ -0.0091585600000000, -0.0214911400000000, 0.0182182100000000 ] - [ -0.0092402300000000, -0.0219158900000000, 0.0181721700000000 ] - [ 0.0090978100000000, -0.0215862600000000, 0.0181169300000000 ] - [ 0.0091100800000000, -0.0215973100000000, 0.0181560800000000 ] - [ -0.0093176400000000, 0.0214491500000000, 0.0181379300000000 ] - [ -0.0091617500000000, 0.0218078100000000, 0.0180834900000000 ] - [ 0.0026221300000000, 0.0004400100000000, -0.0057670000000000 ] - [ 0.0024918700000000, 0.0003182700000000, -0.0057742000000000 ] - [ -0.0025214200000000, -0.0005622000000000, -0.0057626600000000 ] - [ -0.0026035400000000, -0.0004805600000000, -0.0058967500000000 ] - [ 0.0022928300000000, -0.0003089900000000, -0.0058851500000000 ] - [ 0.0025623000000000, -0.0007412000000000, -0.0057644400000000 ] - [ -0.0029706900000000, -0.0036505800000000, -0.0073552800000000 ] - [ -0.0016592100000000, -0.0032623600000000, -0.0044470300000000 ] - [ 0.0002577000000000, 0.0034502500000000, -0.0101869300000000 ] - [ 0.0003413000000000, 0.0033909000000000, -0.0101495100000000 ] - [ -0.0035093000000000, -0.0021774900000000, 0.0001592600000000 ] - [ -0.0034956700000000, -0.0028717700000000, 0.0003080400000000 ] - [ 0.0034647800000000, 0.0026757900000000, 0.0004656300000000 ] - [ 0.0035410300000000, 0.0027751300000000, 0.0003796000000000 ] - [ -0.0048144600000000, 0.0037226700000000, 0.0003658300000000 ] - [ -0.0034270200000000, 0.0027406500000000, 0.0003375700000000 ] - [ 0.0035440300000000, -0.0005064100000000, -0.0056944200000000 ] - [ 0.0019653600000000, 0.0021820000000000, 0.0001908000000000 ] - [ -0.0010689300000000, -0.0023097800000000, 0.0015838100000000 ] - [ -0.0020201500000000, -0.0024057700000000, 0.0000913900000000 ] - [ 0.0019997900000000, -0.0022694200000000, 0.0001542600000000 ] - [ 0.0019420400000000, -0.0023024500000000, 0.0001817900000000 ] - [ -0.0020072600000000, 0.0021832600000000, 0.0001702700000000 ] - [ -0.0018649700000000, 0.0023388900000000, 0.0001610000000000 ] - [ -0.0072479400000000, 0.0050423900000000, -0.0050679600000000 ] - [ -0.0076755900000000, 0.0047335700000000, -0.0051730800000000 ] - [ 0.0077332500000000, -0.0049708200000000, -0.0051458700000000 ] - [ 0.0075830400000000, -0.0047731400000000, -0.0051425600000000 ] - [ -0.0077006400000000, -0.0048330200000000, -0.0053570200000000 ] - [ -0.0076585600000000, -0.0049557500000000, -0.0051441400000000 ] - [ 0.0065447000000000, 0.0048822800000000, -0.0036292200000000 ] - [ 0.0076761300000000, 0.0048792100000000, -0.0051378800000000 ] - [ 0.0021359300000000, 0.0054766200000000, -0.0067050500000000 ] - [ 0.0021816500000000, 0.0052946500000000, -0.0067047300000000 ] - [ -0.0022097100000000, -0.0053199200000000, -0.0066591500000000 ] - [ -0.0021466600000000, -0.0053799400000000, -0.0066952300000000 ] - [ -0.0011078800000000, -0.0064001900000000, -0.0041167600000000 ] - [ 0.0022033900000000, -0.0054610000000000, -0.0066561000000000 ] - [ -0.0022154300000000, 0.0053001300000000, -0.0066756800000000 ] - [ -0.0029238200000000, 0.0056011400000000, -0.0080012200000000 ] - [ -0.0003516900000000, -0.0034093200000000, -0.0101399300000000 ] - [ 0.0009278800000000, -0.0029959900000000, -0.0106311600000000 ] - [ 0.0035394700000000, -0.0028174300000000, 0.0003371300000000 ] - [ 0.0034962200000000, -0.0028259100000000, 0.0003102500000000 ] - [ -0.0002663900000000, 0.0034435200000000, -0.0100620100000000 ] - [ -0.0003630100000000, 0.0033091200000000, -0.0101551700000000 ] - [ 0.0001956400000000, -0.0031894200000000, -0.0104917400000000 ] - [ 0.0003153500000000, -0.0036080000000000, -0.0100924600000000 ] - [ -0.0039937300000000, 0.0058958600000000, 0.0059118800000000 ] - [ -0.0039887100000000, 0.0057402900000000, 0.0059661400000000 ] - [ 0.0040265400000000, -0.0057836300000000, 0.0059531000000000 ] - [ 0.0040252100000000, -0.0058438300000000, 0.0059491700000000 ] - [ -0.0078146700000000, -0.0067688600000000, 0.0033768100000000 ] - [ -0.0039470600000000, -0.0059411000000000, 0.0059825900000000 ] - [ 0.0039865700000000, 0.0056527000000000, 0.0058765900000000 ] - [ 0.0041411300000000, 0.0057178400000000, 0.0063971000000000 ] - [ 0.0080643200000000, 0.0248319700000000, -0.0117688700000000 ] - [ 0.0065241300000000, -0.0028472100000000, -0.0135118900000000 ] - [ -0.0065255700000000, 0.0022586400000000, -0.0133913500000000 ] - [ -0.0066901700000000, 0.0022674100000000, -0.0135422400000000 ] - [ 0.0066890300000000, 0.0023574300000000, -0.0135014000000000 ] - [ 0.0065856700000000, 0.0022905500000000, -0.0134556800000000 ] - [ -0.0066279700000000, -0.0023117400000000, -0.0133847000000000 ] - [ -0.0065403100000000, -0.0023115600000000, -0.0135173800000000 ] - [ -0.0087337400000000, 0.0168949800000000, 0.0073239400000000 ] - [ -0.0086465700000000, 0.0169696900000000, 0.0067974000000000 ] - [ 0.0087398800000000, -0.0171848600000000, 0.0068104500000000 ] - [ 0.0083342500000000, -0.0172732900000000, 0.0067386800000000 ] - [ -0.0086015300000000, -0.0170479600000000, 0.0068204800000000 ] - [ -0.0085977000000000, -0.0170666600000000, 0.0068206300000000 ] - [ 0.0085502800000000, 0.0170885400000000, 0.0068124400000000 ] - [ 0.0086577500000000, 0.0170541600000000, 0.0068063400000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0069040200000000, -0.0126310900000000, 0.0115845800000000 ] - [ -0.0027196900000000, -0.0078152000000000, -0.0043197200000000 ] - [ 0.0026760800000000, 0.0079259800000000, -0.0045613900000000 ] - [ 0.0026936300000000, 0.0075946700000000, -0.0044824000000000 ] - [ -0.0028769300000000, 0.0077870700000000, -0.0042670100000000 ] - [ -0.0028047000000000, 0.0077425500000000, -0.0043796000000000 ] - [ 0.0028224500000000, -0.0077307600000000, -0.0044561500000000 ] - [ 0.0028881200000000, -0.0077293500000000, -0.0044736400000000 ] - [ -0.0014347500000000, -0.0436006500000000, -0.0123134700000000 ] - [ -0.0015137700000000, -0.0438755900000000, -0.0124536000000000 ] - [ 0.0014553600000000, 0.0437884400000000, -0.0125076100000000 ] - [ 0.0014793600000000, 0.0438906400000000, -0.0124984200000000 ] - [ 0.0007407200000000, 0.0430137800000000, -0.0156844300000000 ] - [ -0.0015037500000000, 0.0438438500000000, -0.0124393200000000 ] - [ 0.0015331900000000, -0.0443164000000000, -0.0129070900000000 ] - [ 0.0016047200000000, -0.0434504400000000, -0.0127860200000000 ] - [ -0.0054230700000000, -0.0009289200000000, 0.0095340200000000 ] - [ -0.0057940600000000, -0.0010218200000000, 0.0102780000000000 ] - [ 0.0056976800000000, 0.0010648000000000, 0.0103520800000000 ] - [ 0.0058098400000000, 0.0009744700000000, 0.0103185200000000 ] - [ -0.0057289200000000, 0.0010471600000000, 0.0101800800000000 ] - [ -0.0058088300000000, 0.0010039100000000, 0.0103088000000000 ] - [ 0.0058435300000000, -0.0010111300000000, 0.0106722900000000 ] - [ 0.0057638200000000, -0.0009596900000000, 0.0107032400000000 ] - [ 0.0173706000000000, -0.0056890900000000, 0.0032492500000000 ] - [ 0.0176337500000000, -0.0056875300000000, 0.0033315000000000 ] - [ -0.0176377800000000, 0.0056965400000000, 0.0033392500000000 ] - [ -0.0176356800000000, 0.0057741900000000, 0.0033517000000000 ] - [ 0.0176412100000000, 0.0056387800000000, 0.0032034100000000 ] - [ 0.0176197400000000, 0.0057196300000000, 0.0033134000000000 ] - [ -0.0236616300000000, -0.0153648500000000, 0.0095536500000000 ] - [ -0.0177387600000000, -0.0061858700000000, 0.0036656000000000 ] - [ -0.0079942100000000, 0.0036461400000000, 0.0133739100000000 ] - [ -0.0078228300000000, 0.0035724500000000, 0.0130287400000000 ] - [ 0.0074937400000000, -0.0027241500000000, 0.0132524000000000 ] - [ 0.0079016200000000, -0.0040745000000000, 0.0134692400000000 ] - [ -0.0078960200000000, -0.0035678900000000, 0.0130338900000000 ] - [ -0.0078358500000000, -0.0035714900000000, 0.0130669000000000 ] - [ 0.0078152700000000, 0.0035451600000000, 0.0130830200000000 ] - [ 0.0078125100000000, 0.0035646400000000, 0.0130869900000000 ] - [ 0.0028993800000000, 0.0318528400000000, 0.0245559100000000 ] - [ 0.0090467200000000, 0.0220307800000000, 0.0184786800000000 ] - [ -0.0091449000000000, -0.0216633100000000, 0.0181573900000000 ] - [ -0.0090119700000000, -0.0216605200000000, 0.0179922700000000 ] - [ 0.0090593600000000, -0.0217089600000000, 0.0181105100000000 ] - [ 0.0091112800000000, -0.0216464100000000, 0.0181543800000000 ] - [ -0.0092550300000000, 0.0215573700000000, 0.0179375700000000 ] - [ -0.0091259800000000, 0.0216743300000000, 0.0181474400000000 ] - [ 0.0024792700000000, 0.0005742700000000, -0.0054172000000000 ] - [ 0.0025160900000000, 0.0005372300000000, -0.0057177700000000 ] - [ -0.0024627800000000, -0.0004903600000000, -0.0057764600000000 ] - [ -0.0025169900000000, -0.0005466400000000, -0.0058206600000000 ] - [ 0.0026370900000000, -0.0005781600000000, -0.0053694000000000 ] - [ 0.0025064300000000, -0.0005397200000000, -0.0057267400000000 ] - [ -0.0020510000000000, -0.0012269200000000, -0.0079391300000000 ] - [ -0.0020374000000000, 0.0020253600000000, -0.0081507400000000 ] - [ 0.0003141700000000, 0.0034050200000000, -0.0102480600000000 ] - [ 0.0003224700000000, 0.0034168000000000, -0.0101997100000000 ] - [ -0.0032964300000000, -0.0026402700000000, 0.0003939800000000 ] - [ -0.0034919000000000, -0.0027965500000000, 0.0003041200000000 ] - [ 0.0035293500000000, 0.0028209800000000, 0.0003385100000000 ] - [ 0.0035324200000000, 0.0026878000000000, 0.0003258500000000 ] - [ -0.0056021300000000, 0.0023506300000000, -0.0002699500000000 ] - [ -0.0035694100000000, 0.0027567000000000, 0.0002986900000000 ] - [ -0.0021359200000000, 0.0097619700000000, 0.0081429800000000 ] - [ 0.0019257800000000, 0.0022281700000000, 0.0001353400000000 ] - [ -0.0012368600000000, -0.0025397400000000, 0.0009848300000000 ] - [ -0.0019483600000000, -0.0022327300000000, 0.0002278800000000 ] - [ 0.0020203200000000, -0.0022792800000000, 0.0001093600000000 ] - [ 0.0019767800000000, -0.0022728100000000, 0.0001504700000000 ] - [ -0.0019755500000000, 0.0022686100000000, 0.0001711700000000 ] - [ -0.0020404300000000, 0.0022501400000000, 0.0001308300000000 ] - [ -0.0066159800000000, 0.0042929900000000, -0.0054201000000000 ] - [ -0.0076515900000000, 0.0049185900000000, -0.0051341600000000 ] - [ 0.0077294400000000, -0.0049077200000000, -0.0051319900000000 ] - [ 0.0077216800000000, -0.0049624400000000, -0.0051208900000000 ] - [ -0.0077450000000000, -0.0048528800000000, -0.0055750100000000 ] - [ -0.0076379000000000, -0.0049023900000000, -0.0051487900000000 ] - [ 0.0072077100000000, 0.0047983600000000, -0.0043769800000000 ] - [ 0.0076454100000000, 0.0048569800000000, -0.0050637200000000 ] - [ 0.0021432100000000, 0.0053631500000000, -0.0066956400000000 ] - [ 0.0021869700000000, 0.0053605600000000, -0.0067027300000000 ] - [ -0.0021707800000000, -0.0053327400000000, -0.0066532900000000 ] - [ -0.0021912300000000, -0.0053847600000000, -0.0066738900000000 ] - [ -0.0022420000000000, -0.0077738900000000, -0.0045412400000000 ] - [ 0.0022121300000000, -0.0053716900000000, -0.0067073900000000 ] - [ -0.0022565400000000, 0.0054354500000000, -0.0065609500000000 ] - [ -0.0018894600000000, 0.0051463300000000, -0.0059816500000000 ] - [ -0.0003209600000000, -0.0034007800000000, -0.0101579800000000 ] - [ -0.0010795900000000, -0.0035269200000000, -0.0098028900000000 ] - [ 0.0035120800000000, -0.0026973200000000, 0.0003088700000000 ] - [ 0.0034883100000000, -0.0028364100000000, 0.0003288900000000 ] - [ -0.0003353300000000, 0.0033542800000000, -0.0100992500000000 ] - [ -0.0002739100000000, 0.0034560500000000, -0.0102053100000000 ] - [ 0.0012445800000000, -0.0024449100000000, -0.0097875900000000 ] - [ 0.0003056900000000, -0.0034282800000000, -0.0101884300000000 ] - [ -0.0039744400000000, 0.0058325100000000, 0.0059548300000000 ] - [ -0.0040311100000000, 0.0058333500000000, 0.0059600100000000 ] - [ 0.0040640900000000, -0.0058245900000000, 0.0059517100000000 ] - [ 0.0040144100000000, -0.0058297900000000, 0.0059621000000000 ] - [ 0.0011686000000000, -0.0024920700000000, 0.0098622300000000 ] - [ -0.0040222300000000, -0.0058513200000000, 0.0059623700000000 ] - [ 0.0039966600000000, 0.0059125800000000, 0.0059038400000000 ] - [ 0.0036600900000000, 0.0047326100000000, 0.0062895900000000 ] - [ 0.0107224400000000, -0.0043376500000000, -0.0537341100000000 ] - [ 0.0066870700000000, -0.0022760600000000, -0.0137462900000000 ] - [ -0.0066842200000000, 0.0023991900000000, -0.0132487300000000 ] - [ -0.0066582600000000, 0.0022481900000000, -0.0132848700000000 ] - [ 0.0065981700000000, 0.0022900000000000, -0.0135520600000000 ] - [ 0.0065883500000000, 0.0023346600000000, -0.0134597900000000 ] - [ -0.0065853900000000, -0.0022744900000000, -0.0134068100000000 ] - [ -0.0065723800000000, -0.0024074600000000, -0.0134060900000000 ] - [ -0.0089713000000000, 0.0172491700000000, 0.0091327300000000 ] - [ -0.0086004200000000, 0.0170637900000000, 0.0068103200000000 ] - [ 0.0085622000000000, -0.0170531000000000, 0.0067595500000000 ] - [ 0.0085582100000000, -0.0169783300000000, 0.0067497300000000 ] - [ -0.0085812200000000, -0.0170685100000000, 0.0068018800000000 ] - [ -0.0085806500000000, -0.0170538300000000, 0.0068142500000000 ] - [ 0.0086685800000000, 0.0170674600000000, 0.0067972500000000 ] - [ 0.0086421800000000, 0.0170490000000000, 0.0068015300000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0129342300000000, -0.0026547600000000, -0.0213364800000000 ] - [ -0.0028501200000000, -0.0076698100000000, -0.0044782900000000 ] - [ 0.0028941200000000, 0.0075575700000000, -0.0042348100000000 ] - [ 0.0028765900000000, 0.0078846000000000, -0.0043164600000000 ] - [ -0.0026932700000000, 0.0076963100000000, -0.0045308900000000 ] - [ -0.0027652000000000, 0.0077415700000000, -0.0044181300000000 ] - [ 0.0027474000000000, -0.0077554400000000, -0.0043413500000000 ] - [ 0.0026795000000000, -0.0077547000000000, -0.0043245200000000 ] - [ -0.0015679400000000, -0.0440846200000000, -0.0126355800000000 ] - [ -0.0014840400000000, -0.0438142300000000, -0.0124957100000000 ] - [ 0.0015421400000000, 0.0438999600000000, -0.0124413000000000 ] - [ 0.0015185900000000, 0.0437982700000000, -0.0124514200000000 ] - [ -0.0038426200000000, 0.0446945800000000, -0.0092747000000000 ] - [ -0.0014938900000000, 0.0438439200000000, -0.0125101800000000 ] - [ 0.0014670100000000, -0.0433693400000000, -0.0120371100000000 ] - [ 0.0013944900000000, -0.0442397300000000, -0.0121638300000000 ] - [ -0.0061210800000000, -0.0010365600000000, 0.0110974100000000 ] - [ -0.0057539900000000, -0.0009428800000000, 0.0103557300000000 ] - [ 0.0058499000000000, 0.0009023400000000, 0.0102837500000000 ] - [ 0.0057396500000000, 0.0009898600000000, 0.0103165200000000 ] - [ -0.0058207100000000, 0.0009169200000000, 0.0104527000000000 ] - [ -0.0057404900000000, 0.0009592200000000, 0.0103252800000000 ] - [ 0.0057045200000000, -0.0009552100000000, 0.0099604800000000 ] - [ 0.0057836400000000, -0.0009992400000000, 0.0099335600000000 ] - [ 0.0178901700000000, -0.0057107500000000, 0.0034073000000000 ] - [ 0.0176246700000000, -0.0057117300000000, 0.0033227400000000 ] - [ -0.0176220600000000, 0.0057029000000000, 0.0033141100000000 ] - [ -0.0176246000000000, 0.0056233900000000, 0.0033026700000000 ] - [ 0.0176232600000000, 0.0057572600000000, 0.0034453300000000 ] - [ 0.0176395900000000, 0.0056774000000000, 0.0033407800000000 ] - [ -0.0117614800000000, 0.0036958500000000, -0.0028145100000000 ] - [ -0.0175211900000000, -0.0052138600000000, 0.0029880700000000 ] - [ -0.0076760300000000, 0.0034900100000000, 0.0127946800000000 ] - [ -0.0078517500000000, 0.0035599900000000, 0.0131191000000000 ] - [ 0.0081804900000000, -0.0044147600000000, 0.0128997500000000 ] - [ 0.0077777500000000, -0.0030541100000000, 0.0126823100000000 ] - [ -0.0077785800000000, -0.0035662800000000, 0.0131160000000000 ] - [ -0.0078387800000000, -0.0035626800000000, 0.0130822300000000 ] - [ 0.0078589100000000, 0.0035879600000000, 0.0130665800000000 ] - [ 0.0078618000000000, 0.0035684300000000, 0.0130624500000000 ] - [ 0.0151773600000000, 0.0117331900000000, 0.0118599800000000 ] - [ 0.0091811600000000, 0.0212738600000000, 0.0178147300000000 ] - [ -0.0090804900000000, -0.0216472800000000, 0.0181329000000000 ] - [ -0.0092035300000000, -0.0216456300000000, 0.0182905600000000 ] - [ 0.0091643300000000, -0.0216017800000000, 0.0181794400000000 ] - [ 0.0091147800000000, -0.0216647600000000, 0.0181355600000000 ] - [ -0.0089721500000000, 0.0217514700000000, 0.0183535900000000 ] - [ -0.0091008200000000, 0.0216345800000000, 0.0181431400000000 ] - [ 0.0025626900000000, 0.0004801400000000, -0.0061484500000000 ] - [ 0.0025257200000000, 0.0005175700000000, -0.0058491300000000 ] - [ -0.0025862600000000, -0.0005560400000000, -0.0057873000000000 ] - [ -0.0025325400000000, -0.0004981700000000, -0.0057442800000000 ] - [ 0.0024028500000000, -0.0004653000000000, -0.0061911000000000 ] - [ 0.0025375500000000, -0.0005087300000000, -0.0058386200000000 ] - [ -0.0029889000000000, 0.0022779300000000, -0.0036235400000000 ] - [ -0.0029964000000000, -0.0009665500000000, -0.0034196800000000 ] - [ 0.0003195700000000, 0.0034263700000000, -0.0100979900000000 ] - [ 0.0003113600000000, 0.0034140000000000, -0.0101461300000000 ] - [ -0.0037170400000000, -0.0029598000000000, 0.0002317900000000 ] - [ -0.0035224900000000, -0.0028079500000000, 0.0003232700000000 ] - [ 0.0034847600000000, 0.0027808200000000, 0.0002880600000000 ] - [ 0.0034820200000000, 0.0029135100000000, 0.0003015700000000 ] - [ -0.0014289100000000, 0.0032446400000000, 0.0008868500000000 ] - [ -0.0034453700000000, 0.0028455000000000, 0.0003284900000000 ] - [ 0.0062220400000000, -0.0055168100000000, -0.0081713000000000 ] - [ 0.0020075900000000, 0.0023320600000000, 0.0001903100000000 ] - [ -0.0026925700000000, -0.0020278600000000, -0.0006622700000000 ] - [ -0.0019860800000000, -0.0023275300000000, 0.0000970400000000 ] - [ 0.0019106000000000, -0.0022808500000000, 0.0002134800000000 ] - [ 0.0019564600000000, -0.0022868900000000, 0.0001731300000000 ] - [ -0.0019575200000000, 0.0022919700000000, 0.0001535500000000 ] - [ -0.0018938400000000, 0.0023103200000000, 0.0001937400000000 ] - [ -0.0086857800000000, 0.0055021400000000, -0.0048676300000000 ] - [ -0.0076546500000000, 0.0048761200000000, -0.0051530600000000 ] - [ 0.0075779300000000, -0.0048879300000000, -0.0051527300000000 ] - [ 0.0075847500000000, -0.0048327700000000, -0.0051661400000000 ] - [ -0.0075583600000000, -0.0049453400000000, -0.0047179900000000 ] - [ -0.0076692900000000, -0.0048930000000000, -0.0051368000000000 ] - [ 0.0081004100000000, 0.0049962700000000, -0.0059115600000000 ] - [ 0.0076612900000000, 0.0049375200000000, -0.0052233600000000 ] - [ 0.0022251400000000, 0.0053637600000000, -0.0066746000000000 ] - [ 0.0021815900000000, 0.0053660700000000, -0.0066677900000000 ] - [ -0.0021970600000000, -0.0053977300000000, -0.0067160600000000 ] - [ -0.0021768600000000, -0.0053459900000000, -0.0066964500000000 ] - [ 0.0067218100000000, -0.0028982300000000, -0.0088757600000000 ] - [ 0.0021552900000000, -0.0053582300000000, -0.0066615900000000 ] - [ -0.0021115000000000, 0.0052905800000000, -0.0068098300000000 ] - [ -0.0024813700000000, 0.0055817100000000, -0.0073916500000000 ] - [ -0.0003126800000000, -0.0034362900000000, -0.0101866500000000 ] - [ 0.0004453900000000, -0.0033091400000000, -0.0105402000000000 ] - [ 0.0035015900000000, -0.0029070900000000, 0.0003181100000000 ] - [ 0.0035257200000000, -0.0027670800000000, 0.0002985300000000 ] - [ -0.0002968900000000, 0.0034778000000000, -0.0102464300000000 ] - [ -0.0003599000000000, 0.0033786600000000, -0.0101413000000000 ] - [ -0.0006183100000000, -0.0043941100000000, -0.0105577600000000 ] - [ 0.0003275500000000, -0.0034070100000000, -0.0101549200000000 ] - [ -0.0040508400000000, 0.0058102800000000, 0.0059651900000000 ] - [ -0.0039952700000000, 0.0058080700000000, 0.0059591000000000 ] - [ 0.0039626300000000, -0.0058171700000000, 0.0059682800000000 ] - [ 0.0040117700000000, -0.0058121400000000, 0.0059569300000000 ] - [ -0.0090299300000000, -0.0090214800000000, 0.0021599000000000 ] - [ -0.0040058600000000, -0.0057907400000000, 0.0059569100000000 ] - [ 0.0040291800000000, 0.0057295700000000, 0.0060161400000000 ] - [ 0.0043645500000000, 0.0069117400000000, 0.0056190400000000 ] - [ 0.0029231900000000, -0.0003790900000000, 0.0279632500000000 ] - [ 0.0065008900000000, -0.0023896100000000, -0.0131696300000000 ] - [ -0.0065043200000000, 0.0022655200000000, -0.0136694200000000 ] - [ -0.0065316500000000, 0.0024178700000000, -0.0136319400000000 ] - [ 0.0065907200000000, 0.0023769100000000, -0.0133639200000000 ] - [ 0.0066009300000000, 0.0023305300000000, -0.0134581700000000 ] - [ -0.0066035000000000, -0.0023927600000000, -0.0135111600000000 ] - [ -0.0066156700000000, -0.0022592200000000, -0.0135111600000000 ] - [ -0.0082337000000000, 0.0168753600000000, 0.0044956700000000 ] - [ -0.0086061200000000, 0.0170595000000000, 0.0068112100000000 ] - [ 0.0086418900000000, -0.0170738300000000, 0.0068610900000000 ] - [ 0.0086466400000000, -0.0171432300000000, 0.0068703100000000 ] - [ -0.0086239400000000, -0.0170564200000000, 0.0068194000000000 ] - [ -0.0086251600000000, -0.0170709400000000, 0.0068071100000000 ] - [ 0.0085363200000000, 0.0170545600000000, 0.0068241700000000 ] - [ 0.0085633400000000, 0.0170724200000000, 0.0068196500000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0066167500000000, -0.0090845600000000, 0.0025792100000000 ] - [ -0.0026968700000000, -0.0077239300000000, -0.0044850600000000 ] - [ 0.0028801800000000, 0.0077795200000000, -0.0042856800000000 ] - [ 0.0025283000000000, 0.0072051200000000, -0.0042881900000000 ] - [ -0.0031386000000000, 0.0077909000000000, -0.0043026000000000 ] - [ -0.0028889000000000, 0.0077463500000000, -0.0044136800000000 ] - [ 0.0025484600000000, -0.0080957600000000, -0.0044891000000000 ] - [ 0.0026837000000000, -0.0075649100000000, -0.0045013100000000 ] - [ -0.0018962800000000, -0.0436999000000000, -0.0126820700000000 ] - [ -0.0015649700000000, -0.0439193900000000, -0.0124895300000000 ] - [ 0.0013183400000000, 0.0438010700000000, -0.0124610200000000 ] - [ 0.0012820500000000, 0.0438480600000000, -0.0124867000000000 ] - [ -0.0014972600000000, 0.0438000000000000, -0.0118302900000000 ] - [ -0.0014541200000000, 0.0438134500000000, -0.0124232200000000 ] - [ 0.0012247000000000, -0.0434651900000000, -0.0126533400000000 ] - [ 0.0009567000000000, -0.0442157500000000, -0.0126536500000000 ] - [ 0.0125054800000000, 0.0025897600000000, 0.0297681700000000 ] - [ -0.0057209900000000, -0.0010162000000000, 0.0103104300000000 ] - [ 0.0055736500000000, 0.0010596300000000, 0.0102379900000000 ] - [ 0.0056096800000000, 0.0009688400000000, 0.0102402200000000 ] - [ -0.0074417000000000, 0.0011143500000000, 0.0100312400000000 ] - [ -0.0058450300000000, 0.0009325100000000, 0.0103156000000000 ] - [ 0.0059319800000000, -0.0013393900000000, 0.0105115600000000 ] - [ 0.0059666200000000, -0.0010500900000000, 0.0104201300000000 ] - [ 0.0187500100000000, -0.0057370000000000, 0.0031514200000000 ] - [ 0.0176033000000000, -0.0057361700000000, 0.0033564700000000 ] - [ -0.0177600700000000, 0.0056798200000000, 0.0033128900000000 ] - [ -0.0177361200000000, 0.0057276900000000, 0.0033425800000000 ] - [ 0.0174027000000000, 0.0058051900000000, 0.0031140500000000 ] - [ 0.0176479300000000, 0.0056090700000000, 0.0033330300000000 ] - [ -0.0174444800000000, -0.0057263900000000, 0.0033131300000000 ] - [ -0.0175578300000000, -0.0057370300000000, 0.0033434400000000 ] - [ 0.0037599800000000, 0.0023709000000000, 0.0024285300000000 ] - [ -0.0077737600000000, 0.0035575200000000, 0.0130756500000000 ] - [ 0.0079805800000000, -0.0037233800000000, 0.0130734800000000 ] - [ 0.0080066400000000, -0.0036193600000000, 0.0128427500000000 ] - [ -0.0089127900000000, -0.0035531500000000, 0.0132426100000000 ] - [ -0.0079389000000000, -0.0035721000000000, 0.0130987800000000 ] - [ 0.0076413900000000, 0.0035392400000000, 0.0130944700000000 ] - [ 0.0077247000000000, 0.0035972000000000, 0.0130861200000000 ] - [ 0.0094542200000000, 0.0216067500000000, 0.0182157600000000 ] - [ 0.0092444400000000, 0.0215627900000000, 0.0181110500000000 ] - [ -0.0091350500000000, -0.0216493100000000, 0.0181254900000000 ] - [ -0.0091340800000000, -0.0219180200000000, 0.0178475700000000 ] - [ 0.0089761400000000, -0.0217084600000000, 0.0181186800000000 ] - [ 0.0090177900000000, -0.0216873900000000, 0.0181215000000000 ] - [ -0.0087694400000000, 0.0217999700000000, 0.0185175600000000 ] - [ -0.0090706700000000, 0.0216232300000000, 0.0181806800000000 ] - [ 0.0080159900000000, 0.0007214200000000, -0.0081037100000000 ] - [ 0.0025065400000000, 0.0005892700000000, -0.0057618700000000 ] - [ -0.0023043500000000, -0.0004487000000000, -0.0057448500000000 ] - [ -0.0023509800000000, -0.0005466800000000, -0.0057475600000000 ] - [ 0.0067715900000000, -0.0006836000000000, -0.0032181300000000 ] - [ 0.0025334700000000, -0.0005112600000000, -0.0058821000000000 ] - [ -0.0026628900000000, 0.0005162100000000, -0.0058292800000000 ] - [ -0.0026401800000000, 0.0005500000000000, -0.0057444000000000 ] - [ 0.0004198100000000, 0.0033946100000000, -0.0101493900000000 ] - [ 0.0003700200000000, 0.0033936100000000, -0.0102037000000000 ] - [ -0.0033897200000000, -0.0027953700000000, 0.0003134600000000 ] - [ -0.0034924700000000, -0.0027986800000000, 0.0003311000000000 ] - [ 0.0033510300000000, 0.0028841200000000, 0.0002302500000000 ] - [ 0.0035513100000000, 0.0020544900000000, 0.0001749900000000 ] - [ -0.0035668300000000, 0.0028305200000000, 0.0006884000000000 ] - [ -0.0035328700000000, 0.0027982100000000, 0.0003153700000000 ] - [ 0.0019783600000000, 0.0022697000000000, 0.0001205800000000 ] - [ 0.0018857100000000, 0.0022956800000000, 0.0001552200000000 ] - [ -0.0020456200000000, -0.0033537700000000, -0.0006867900000000 ] - [ -0.0020925600000000, -0.0022063900000000, 0.0001510500000000 ] - [ 0.0019932600000000, -0.0022839900000000, 0.0002556500000000 ] - [ 0.0019841500000000, -0.0022370700000000, 0.0001680700000000 ] - [ -0.0018288800000000, 0.0023634500000000, 0.0001714800000000 ] - [ -0.0019366200000000, 0.0022418100000000, 0.0001839900000000 ] - [ -0.0075954800000000, 0.0046041400000000, -0.0054082600000000 ] - [ -0.0076783000000000, 0.0049998800000000, -0.0050950900000000 ] - [ 0.0077362000000000, -0.0048935300000000, -0.0051364700000000 ] - [ 0.0078783700000000, -0.0047671100000000, -0.0051318100000000 ] - [ -0.0074850600000000, -0.0049120200000000, -0.0050551300000000 ] - [ -0.0075966700000000, -0.0048814600000000, -0.0051308900000000 ] - [ 0.0075200000000000, 0.0063067600000000, -0.0044952800000000 ] - [ 0.0075421800000000, 0.0049196900000000, -0.0051638800000000 ] - [ 0.0023766200000000, 0.0053998400000000, -0.0067280200000000 ] - [ 0.0022266000000000, 0.0054000100000000, -0.0067111500000000 ] - [ -0.0020077200000000, -0.0052371200000000, -0.0066280900000000 ] - [ -0.0021139600000000, -0.0053592400000000, -0.0066814300000000 ] - [ 0.0021141100000000, -0.0053541700000000, -0.0068176600000000 ] - [ 0.0021554800000000, -0.0053389700000000, -0.0066648900000000 ] - [ -0.0024113500000000, 0.0053621900000000, -0.0067648400000000 ] - [ -0.0031069500000000, 0.0074790400000000, -0.0077686000000000 ] - [ -0.0003610500000000, -0.0032894000000000, -0.0100754300000000 ] - [ -0.0004461000000000, -0.0045377400000000, -0.0090403300000000 ] - [ 0.0035839000000000, -0.0028855900000000, 0.0002412500000000 ] - [ 0.0035701400000000, -0.0028048100000000, 0.0003231600000000 ] - [ -0.0002145700000000, 0.0033849400000000, -0.0102645300000000 ] - [ -0.0001853800000000, 0.0035748500000000, -0.0102129400000000 ] - [ 0.0003969000000000, -0.0025346900000000, -0.0101662800000000 ] - [ 0.0002476000000000, -0.0033741700000000, -0.0101238700000000 ] - [ -0.0037065600000000, 0.0058940000000000, 0.0061587000000000 ] - [ -0.0039266600000000, 0.0057624200000000, 0.0059483900000000 ] - [ 0.0041044800000000, -0.0057888700000000, 0.0059791800000000 ] - [ 0.0040762500000000, -0.0058228800000000, 0.0059981900000000 ] - [ -0.0038472200000000, -0.0049106000000000, 0.0042022700000000 ] - [ -0.0040975700000000, -0.0058421900000000, 0.0059356400000000 ] - [ 0.0040236100000000, 0.0058395700000000, 0.0060703100000000 ] - [ 0.0055458100000000, 0.0104494100000000, 0.0086386800000000 ] - [ 0.0065106900000000, -0.0022033500000000, -0.0138215000000000 ] - [ 0.0065378500000000, -0.0022897900000000, -0.0134553800000000 ] - [ -0.0065356600000000, 0.0021965100000000, -0.0134188000000000 ] - [ -0.0065673200000000, 0.0026025700000000, -0.0134142700000000 ] - [ 0.0067777300000000, 0.0023349700000000, -0.0134366500000000 ] - [ 0.0066525100000000, 0.0023386800000000, -0.0134355300000000 ] - [ -0.0065080900000000, -0.0022766100000000, -0.0134974600000000 ] - [ -0.0065074100000000, -0.0023858700000000, -0.0135242500000000 ] - [ -0.0441977400000000, 0.0094470700000000, -0.0093956800000000 ] - [ -0.0085321900000000, 0.0171441500000000, 0.0068280400000000 ] - [ 0.0085909500000000, -0.0170899600000000, 0.0067422000000000 ] - [ 0.0086924400000000, -0.0169034200000000, 0.0066820400000000 ] - [ -0.0077845600000000, -0.0171960700000000, 0.0066990300000000 ] - [ -0.0085280800000000, -0.0170638800000000, 0.0067995700000000 ] - [ 0.0086694700000000, 0.0170889700000000, 0.0069029400000000 ] - [ 0.0086694800000000, 0.0169902100000000, 0.0069101200000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009372300000000, -0.0063972900000000, -0.0115826200000000 ] - [ -0.0028718500000000, -0.0077605600000000, -0.0043116300000000 ] - [ 0.0026866700000000, 0.0077052800000000, -0.0045122800000000 ] - [ 0.0030395400000000, 0.0082776600000000, -0.0045106200000000 ] - [ -0.0024355500000000, 0.0076933000000000, -0.0044945000000000 ] - [ -0.0026793600000000, 0.0077375200000000, -0.0043837900000000 ] - [ 0.0030207300000000, -0.0073886300000000, -0.0043096100000000 ] - [ 0.0028847000000000, -0.0079176900000000, -0.0042972700000000 ] - [ -0.0010956900000000, -0.0439868400000000, -0.0122723500000000 ] - [ -0.0014323100000000, -0.0437672700000000, -0.0124587700000000 ] - [ 0.0016771200000000, 0.0438848000000000, -0.0124869900000000 ] - [ 0.0017153100000000, 0.0438398000000000, -0.0124615500000000 ] - [ -0.0015099400000000, 0.0438875500000000, -0.0131253600000000 ] - [ -0.0015440800000000, 0.0438741400000000, -0.0125259600000000 ] - [ 0.0017716400000000, -0.0442263200000000, -0.0122843000000000 ] - [ 0.0020377000000000, -0.0434528800000000, -0.0122915500000000 ] - [ -0.0248447900000000, -0.0047154500000000, -0.0099796900000000 ] - [ -0.0058256300000000, -0.0009483500000000, 0.0103216100000000 ] - [ 0.0059733700000000, 0.0009048700000000, 0.0103946100000000 ] - [ 0.0059384400000000, 0.0009962100000000, 0.0103937400000000 ] - [ -0.0041003600000000, 0.0008504400000000, 0.0106010200000000 ] - [ -0.0057032300000000, 0.0010325700000000, 0.0103179400000000 ] - [ 0.0056151800000000, -0.0006205800000000, 0.0101183500000000 ] - [ 0.0055800400000000, -0.0009153500000000, 0.0102117900000000 ] - [ 0.0164780900000000, -0.0056406200000000, 0.0035229300000000 ] - [ 0.0176555000000000, -0.0056591300000000, 0.0033001700000000 ] - [ -0.0174997600000000, 0.0057152300000000, 0.0033431300000000 ] - [ -0.0175220100000000, 0.0056679300000000, 0.0033129800000000 ] - [ 0.0178630000000000, 0.0055810400000000, 0.0035443500000000 ] - [ 0.0176114300000000, 0.0057849100000000, 0.0033232600000000 ] - [ -0.0178149500000000, -0.0056694000000000, 0.0033374700000000 ] - [ -0.0177008000000000, -0.0056600000000000, 0.0033114000000000 ] - [ -0.0188633800000000, 0.0047723300000000, 0.0231776000000000 ] - [ -0.0079036400000000, 0.0035772600000000, 0.0130710900000000 ] - [ 0.0076963200000000, -0.0034070400000000, 0.0130739900000000 ] - [ 0.0076720700000000, -0.0035164500000000, 0.0133040200000000 ] - [ -0.0067997300000000, -0.0035836000000000, 0.0129018700000000 ] - [ -0.0077389500000000, -0.0035629100000000, 0.0130486200000000 ] - [ 0.0080363100000000, 0.0035956700000000, 0.0130532400000000 ] - [ 0.0079516400000000, 0.0035396700000000, 0.0130632800000000 ] - [ 0.0087739300000000, 0.0217030900000000, 0.0180698900000000 ] - [ 0.0089834000000000, 0.0217460900000000, 0.0181799500000000 ] - [ -0.0090921400000000, -0.0216579600000000, 0.0181671400000000 ] - [ -0.0090808200000000, -0.0213814700000000, 0.0184515700000000 ] - [ 0.0092504300000000, -0.0215998500000000, 0.0181713500000000 ] - [ 0.0092099100000000, -0.0216186300000000, 0.0181718900000000 ] - [ -0.0094696500000000, 0.0214960300000000, 0.0177791700000000 ] - [ -0.0091571200000000, 0.0216823300000000, 0.0181123300000000 ] - [ -0.0030065700000000, 0.0003174300000000, -0.0035154100000000 ] - [ 0.0025345100000000, 0.0004664100000000, -0.0058048100000000 ] - [ -0.0027431900000000, -0.0005936100000000, -0.0058168800000000 ] - [ -0.0026963500000000, -0.0004972200000000, -0.0058161000000000 ] - [ -0.0016969800000000, -0.0003601200000000, -0.0083720700000000 ] - [ 0.0025099300000000, -0.0005349800000000, -0.0056848500000000 ] - [ -0.0023817400000000, 0.0005372100000000, -0.0057305400000000 ] - [ -0.0024062800000000, 0.0005035700000000, -0.0058169500000000 ] - [ 0.0002107000000000, 0.0034383100000000, -0.0101949900000000 ] - [ 0.0002613200000000, 0.0034397900000000, -0.0101395300000000 ] - [ -0.0036239400000000, -0.0028076600000000, 0.0003149100000000 ] - [ -0.0035225300000000, -0.0028062700000000, 0.0002975500000000 ] - [ 0.0036664400000000, 0.0027177000000000, 0.0003970300000000 ] - [ 0.0034431900000000, 0.0036092700000000, 0.0004511600000000 ] - [ -0.0034510300000000, 0.0027733200000000, -0.0000536600000000 ] - [ -0.0034850500000000, 0.0028068300000000, 0.0003134300000000 ] - [ 0.0019576500000000, 0.0022789000000000, 0.0001982700000000 ] - [ 0.0020483700000000, 0.0022628900000000, 0.0001726600000000 ] - [ -0.0018874700000000, -0.0012060600000000, 0.0010134300000000 ] - [ -0.0018405100000000, -0.0023521500000000, 0.0001778000000000 ] - [ 0.0019434400000000, -0.0022733000000000, 0.0000685500000000 ] - [ 0.0019491100000000, -0.0023201100000000, 0.0001590800000000 ] - [ -0.0021043000000000, 0.0021959900000000, 0.0001578500000000 ] - [ -0.0019991100000000, 0.0023162900000000, 0.0001468700000000 ] - [ -0.0077191700000000, 0.0051900100000000, -0.0048876800000000 ] - [ -0.0076308200000000, 0.0047895300000000, -0.0051913500000000 ] - [ 0.0075744900000000, -0.0048975000000000, -0.0051470600000000 ] - [ 0.0074318300000000, -0.0050247900000000, -0.0051521500000000 ] - [ -0.0078220200000000, -0.0048787900000000, -0.0052296300000000 ] - [ -0.0077126900000000, -0.0049094900000000, -0.0051537200000000 ] - [ 0.0077896300000000, 0.0034909300000000, -0.0057897200000000 ] - [ 0.0077677500000000, 0.0048716300000000, -0.0051219700000000 ] - [ 0.0019882500000000, 0.0053242400000000, -0.0066404400000000 ] - [ 0.0021437300000000, 0.0053251500000000, -0.0066572000000000 ] - [ -0.0023605500000000, -0.0054866800000000, -0.0067369000000000 ] - [ -0.0022568300000000, -0.0053691300000000, -0.0066865200000000 ] - [ 0.0022617100000000, -0.0053729000000000, -0.0065511700000000 ] - [ 0.0022162400000000, -0.0053897600000000, -0.0067043000000000 ] - [ -0.0019608300000000, 0.0053642300000000, -0.0066013400000000 ] - [ -0.0012706500000000, 0.0032413200000000, -0.0055938300000000 ] - [ -0.0002689600000000, -0.0035480200000000, -0.0102664100000000 ] - [ -0.0001854200000000, -0.0023046300000000, -0.0113008700000000 ] - [ 0.0034324200000000, -0.0027194400000000, 0.0003873000000000 ] - [ 0.0034454900000000, -0.0028012000000000, 0.0003054400000000 ] - [ -0.0004143400000000, 0.0034503400000000, -0.0100780900000000 ] - [ -0.0004444700000000, 0.0032610000000000, -0.0101312100000000 ] - [ 0.0002278400000000, -0.0043254700000000, -0.0101488400000000 ] - [ 0.0003823100000000, -0.0034604400000000, -0.0102182800000000 ] - [ -0.0043193800000000, 0.0057497300000000, 0.0057584200000000 ] - [ -0.0041004100000000, 0.0058811500000000, 0.0059647500000000 ] - [ 0.0039261200000000, -0.0058534300000000, 0.0059333100000000 ] - [ 0.0039504000000000, -0.0058195300000000, 0.0059144800000000 ] - [ -0.0041781300000000, -0.0067282200000000, 0.0077120200000000 ] - [ -0.0039297400000000, -0.0058004800000000, 0.0059775100000000 ] - [ 0.0040032100000000, 0.0058051100000000, 0.0058387400000000 ] - [ 0.0024725900000000, 0.0012507200000000, 0.0033077200000000 ] - [ 0.0066873400000000, -0.0024651400000000, -0.0130812900000000 ] - [ 0.0066540000000000, -0.0023769300000000, -0.0134586500000000 ] - [ -0.0066546000000000, 0.0024688400000000, -0.0134948900000000 ] - [ -0.0066250100000000, 0.0020640200000000, -0.0134995500000000 ] - [ 0.0064135200000000, 0.0023320500000000, -0.0134769200000000 ] - [ 0.0065390900000000, 0.0023280200000000, -0.0134779500000000 ] - [ -0.0066828800000000, -0.0023886900000000, -0.0134154800000000 ] - [ -0.0066833100000000, -0.0022821300000000, -0.0133885000000000 ] - [ 0.0274209200000000, 0.0247133600000000, 0.0246419800000000 ] - [ -0.0086731200000000, 0.0169859900000000, 0.0067885200000000 ] - [ 0.0086148700000000, -0.0170388300000000, 0.0068752400000000 ] - [ 0.0085139800000000, -0.0172261200000000, 0.0069356000000000 ] - [ -0.0094111800000000, -0.0169353100000000, 0.0069152400000000 ] - [ -0.0086773100000000, -0.0170667900000000, 0.0068180800000000 ] - [ 0.0085351400000000, 0.0170404500000000, 0.0067149700000000 ] - [ 0.0085353700000000, 0.0171381300000000, 0.0067068900000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0041528400000000, -0.0106577600000000, -0.0029313500000000 ] - [ -0.0027126800000000, -0.0079019500000000, -0.0043992600000000 ] - [ 0.0028479600000000, 0.0078303200000000, -0.0043886300000000 ] - [ 0.0026567000000000, 0.0079102400000000, -0.0043655300000000 ] - [ -0.0028769600000000, 0.0077994200000000, -0.0044092400000000 ] - [ -0.0027781400000000, 0.0077073700000000, -0.0043908900000000 ] - [ 0.0029920100000000, -0.0074364100000000, -0.0043729600000000 ] - [ 0.0029150300000000, -0.0077517700000000, -0.0042840800000000 ] - [ -0.0015727900000000, -0.0438870800000000, -0.0126195900000000 ] - [ -0.0015199700000000, -0.0438563300000000, -0.0124616600000000 ] - [ 0.0014701400000000, 0.0437899200000000, -0.0124826500000000 ] - [ 0.0014931500000000, 0.0438125900000000, -0.0124827300000000 ] - [ -0.0016190300000000, 0.0438744800000000, -0.0124830700000000 ] - [ -0.0015344000000000, 0.0438259200000000, -0.0124977100000000 ] - [ 0.0006938800000000, -0.0432658300000000, -0.0121503900000000 ] - [ 0.0015704900000000, -0.0425294500000000, -0.0124688400000000 ] - [ -0.0012345600000000, -0.0003363400000000, 0.0140908400000000 ] - [ -0.0057380700000000, -0.0011184800000000, 0.0103573600000000 ] - [ 0.0057693900000000, 0.0009632200000000, 0.0103368000000000 ] - [ 0.0057393300000000, 0.0010164800000000, 0.0103052100000000 ] - [ -0.0059848100000000, 0.0010996500000000, 0.0104155800000000 ] - [ -0.0057939900000000, 0.0009630500000000, 0.0103250600000000 ] - [ 0.0057615800000000, -0.0011479900000000, 0.0104704900000000 ] - [ 0.0057919500000000, -0.0009390400000000, 0.0101548600000000 ] - [ 0.0166971200000000, -0.0057573200000000, 0.0036396100000000 ] - [ 0.0176258700000000, -0.0058153000000000, 0.0032691600000000 ] - [ -0.0176249100000000, 0.0056883500000000, 0.0033312400000000 ] - [ -0.0176614400000000, 0.0057266700000000, 0.0033194700000000 ] - [ 0.0175236100000000, 0.0057916900000000, 0.0034442900000000 ] - [ 0.0176207100000000, 0.0055879100000000, 0.0033476500000000 ] - [ -0.0176041200000000, -0.0054652200000000, 0.0032512100000000 ] - [ -0.0175736300000000, -0.0058676800000000, 0.0033066100000000 ] - [ -0.0063723400000000, 0.0025892300000000, 0.0119578200000000 ] - [ -0.0078053500000000, 0.0034295900000000, 0.0130897300000000 ] - [ 0.0078749900000000, -0.0032575800000000, 0.0130146500000000 ] - [ 0.0075988300000000, -0.0035982800000000, 0.0121578700000000 ] - [ -0.0078887600000000, -0.0035685000000000, 0.0131197000000000 ] - [ -0.0078573400000000, -0.0035993900000000, 0.0130951600000000 ] - [ 0.0078110200000000, 0.0035823700000000, 0.0130688900000000 ] - [ 0.0078260300000000, 0.0035948200000000, 0.0130947300000000 ] - [ 0.0090518600000000, 0.0221546500000000, 0.0176772400000000 ] - [ 0.0092472300000000, 0.0215040900000000, 0.0181468700000000 ] - [ -0.0089504000000000, -0.0218062100000000, 0.0181985600000000 ] - [ -0.0085826600000000, -0.0215673300000000, 0.0182509700000000 ] - [ 0.0091009600000000, -0.0216582300000000, 0.0181189400000000 ] - [ 0.0091210500000000, -0.0216574200000000, 0.0181503300000000 ] - [ -0.0086893600000000, 0.0219935200000000, 0.0181686800000000 ] - [ -0.0090332500000000, 0.0214216800000000, 0.0181488900000000 ] - [ 0.0026869800000000, 0.0004227200000000, -0.0060755400000000 ] - [ 0.0025810200000000, 0.0007304100000000, -0.0058325400000000 ] - [ -0.0025265000000000, -0.0004971000000000, -0.0058363000000000 ] - [ -0.0025008700000000, -0.0005146700000000, -0.0057359600000000 ] - [ 0.0022982000000000, -0.0004849400000000, -0.0057992600000000 ] - [ 0.0024979500000000, -0.0003924700000000, -0.0057745000000000 ] - [ -0.0026938900000000, 0.0004484100000000, -0.0058866700000000 ] - [ -0.0028158900000000, 0.0002431600000000, -0.0055858000000000 ] - [ 0.0003108500000000, 0.0033990400000000, -0.0101729300000000 ] - [ 0.0002684200000000, 0.0034123200000000, -0.0101865400000000 ] - [ -0.0035083900000000, -0.0028078500000000, 0.0002923200000000 ] - [ -0.0035154600000000, -0.0027889500000000, 0.0003134400000000 ] - [ 0.0040597600000000, 0.0030174000000000, 0.0003005000000000 ] - [ 0.0024841800000000, 0.0039900300000000, 0.0005358300000000 ] - [ -0.0034247700000000, 0.0027040100000000, 0.0003101100000000 ] - [ -0.0035288800000000, 0.0028746700000000, 0.0003205400000000 ] - [ 0.0014398900000000, 0.0021090100000000, -0.0005454400000000 ] - [ 0.0020113500000000, 0.0024709600000000, 0.0002076300000000 ] - [ -0.0026029400000000, -0.0023859300000000, 0.0006896300000000 ] - [ -0.0018790100000000, -0.0022177100000000, 0.0000974400000000 ] - [ 0.0020178200000000, -0.0023039700000000, 0.0001096800000000 ] - [ 0.0019649300000000, -0.0022702100000000, 0.0001503400000000 ] - [ -0.0019908300000000, 0.0022671600000000, 0.0001827000000000 ] - [ -0.0020401000000000, 0.0022691200000000, 0.0001492100000000 ] - [ -0.0076125800000000, 0.0046578600000000, -0.0047457700000000 ] - [ -0.0076199700000000, 0.0049779100000000, -0.0051577700000000 ] - [ 0.0076541400000000, -0.0048783900000000, -0.0051325500000000 ] - [ 0.0076775800000000, -0.0049132200000000, -0.0051415800000000 ] - [ -0.0076569400000000, -0.0049106300000000, -0.0052039900000000 ] - [ -0.0076472200000000, -0.0048865200000000, -0.0051255300000000 ] - [ 0.0082739400000000, 0.0058162500000000, -0.0038129800000000 ] - [ 0.0074449400000000, 0.0051277700000000, -0.0053341700000000 ] - [ 0.0022415800000000, 0.0053926200000000, -0.0067085900000000 ] - [ 0.0021736000000000, 0.0053620800000000, -0.0066317800000000 ] - [ -0.0021397900000000, -0.0053313500000000, -0.0066215800000000 ] - [ -0.0021939100000000, -0.0053454000000000, -0.0066922200000000 ] - [ 0.0022613400000000, -0.0054747400000000, -0.0066869400000000 ] - [ 0.0022145800000000, -0.0053349900000000, -0.0067656500000000 ] - [ -0.0025079500000000, 0.0058131800000000, -0.0061586700000000 ] - [ -0.0017124900000000, 0.0081834500000000, -0.0091908800000000 ] - [ -0.0002599900000000, -0.0033771800000000, -0.0101449700000000 ] - [ -0.0006837800000000, -0.0036547900000000, -0.0103578500000000 ] - [ 0.0034818100000000, -0.0027859500000000, 0.0003088100000000 ] - [ 0.0035309200000000, -0.0027915900000000, 0.0003257300000000 ] - [ -0.0003442600000000, 0.0034091900000000, -0.0101903100000000 ] - [ -0.0003071200000000, 0.0034370700000000, -0.0101487700000000 ] - [ 0.0016840100000000, -0.0027218500000000, -0.0111768200000000 ] - [ 0.0002533700000000, -0.0032823800000000, -0.0100319900000000 ] - [ -0.0039698300000000, 0.0057912700000000, 0.0059802700000000 ] - [ -0.0039758000000000, 0.0058559500000000, 0.0059524700000000 ] - [ 0.0040221700000000, -0.0058356000000000, 0.0059708900000000 ] - [ 0.0039919500000000, -0.0058105600000000, 0.0059623800000000 ] - [ -0.0041063200000000, -0.0060272500000000, 0.0062950200000000 ] - [ -0.0040659200000000, -0.0057704800000000, 0.0059361300000000 ] - [ 0.0036318400000000, 0.0061867900000000, 0.0054365200000000 ] - [ 0.0081924600000000, 0.0138402200000000, 0.0120820900000000 ] - [ 0.0066933500000000, -0.0021602300000000, -0.0132799300000000 ] - [ 0.0065644900000000, -0.0022409400000000, -0.0134525100000000 ] - [ -0.0069454900000000, 0.0024554100000000, -0.0134664400000000 ] - [ -0.0062456200000000, 0.0025471300000000, -0.0135389700000000 ] - [ 0.0066176300000000, 0.0023209700000000, -0.0134492600000000 ] - [ 0.0065969800000000, 0.0023395700000000, -0.0134641000000000 ] - [ -0.0065391700000000, -0.0023254800000000, -0.0134668900000000 ] - [ -0.0066120400000000, -0.0023600700000000, -0.0134487100000000 ] - [ -0.0162852000000000, 0.0030722900000000, -0.0010112400000000 ] - [ -0.0085200500000000, 0.0170243500000000, 0.0067939400000000 ] - [ 0.0085743000000000, -0.0170218300000000, 0.0068036500000000 ] - [ 0.0087614600000000, -0.0171313300000000, 0.0068854300000000 ] - [ -0.0084681600000000, -0.0172307700000000, 0.0067639000000000 ] - [ -0.0086013100000000, -0.0170386500000000, 0.0068087400000000 ] - [ 0.0086736000000000, 0.0170632500000000, 0.0067738400000000 ] - [ 0.0085759700000000, 0.0170626400000000, 0.0067958500000000 ]- atom: 113 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014236000000000, -0.0048408100000000, -0.0059256700000000 ] - [ -0.0028561400000000, -0.0075797400000000, -0.0044023600000000 ] - [ 0.0027191700000000, 0.0076534500000000, -0.0044074200000000 ] - [ 0.0029106900000000, 0.0075775600000000, -0.0044313000000000 ] - [ -0.0026911400000000, 0.0076860600000000, -0.0043885900000000 ] - [ -0.0027902500000000, 0.0077784100000000, -0.0044069100000000 ] - [ 0.0025738800000000, -0.0080488600000000, -0.0044253700000000 ] - [ 0.0026532800000000, -0.0077303500000000, -0.0045130200000000 ] - [ -0.0014272400000000, -0.0437972600000000, -0.0123317800000000 ] - [ -0.0014772200000000, -0.0438299200000000, -0.0124854700000000 ] - [ 0.0015271900000000, 0.0438978100000000, -0.0124656000000000 ] - [ 0.0015057300000000, 0.0438776400000000, -0.0124654900000000 ] - [ -0.0013747300000000, 0.0438135900000000, -0.0124633000000000 ] - [ -0.0014643700000000, 0.0438631900000000, -0.0124498800000000 ] - [ 0.0023203800000000, -0.0444926500000000, -0.0127989000000000 ] - [ 0.0014188500000000, -0.0451673200000000, -0.0124759700000000 ] - [ -0.0102911900000000, -0.0015714100000000, 0.0066044500000000 ] - [ -0.0058052600000000, -0.0008437000000000, 0.0102766300000000 ] - [ 0.0057788400000000, 0.0010009500000000, 0.0102965600000000 ] - [ 0.0058098300000000, 0.0009516400000000, 0.0103299300000000 ] - [ -0.0055614300000000, 0.0008649800000000, 0.0102231300000000 ] - [ -0.0057554900000000, 0.0010032200000000, 0.0103088400000000 ] - [ 0.0057861000000000, -0.0008152100000000, 0.0101588600000000 ] - [ 0.0057545800000000, -0.0010200800000000, 0.0104795500000000 ] - [ 0.0185602300000000, -0.0056345200000000, 0.0030202800000000 ] - [ 0.0176340300000000, -0.0055804900000000, 0.0033878300000000 ] - [ -0.0176346000000000, 0.0057083200000000, 0.0033252700000000 ] - [ -0.0175977300000000, 0.0056724400000000, 0.0033364200000000 ] - [ 0.0177370200000000, 0.0056006300000000, 0.0032090100000000 ] - [ 0.0176380500000000, 0.0058094200000000, 0.0033081800000000 ] - [ -0.0176520000000000, -0.0059376500000000, 0.0034069600000000 ] - [ -0.0176850800000000, -0.0055257400000000, 0.0033503400000000 ] - [ -0.0093622900000000, 0.0045500400000000, 0.0142407800000000 ] - [ -0.0078757600000000, 0.0037069100000000, 0.0130593700000000 ] - [ 0.0078011900000000, -0.0038771600000000, 0.0131294300000000 ] - [ 0.0080781900000000, -0.0035324000000000, 0.0139873700000000 ] - [ -0.0077986000000000, -0.0035643000000000, 0.0130322400000000 ] - [ -0.0078178300000000, -0.0035347800000000, 0.0130535200000000 ] - [ 0.0078671900000000, 0.0035528700000000, 0.0130790400000000 ] - [ 0.0078529800000000, 0.0035431000000000, 0.0130533300000000 ] - [ 0.0091770500000000, 0.0211618800000000, 0.0186134000000000 ] - [ 0.0089797500000000, 0.0218026200000000, 0.0181461500000000 ] - [ -0.0092789000000000, -0.0214995400000000, 0.0180923300000000 ] - [ -0.0096328300000000, -0.0217371900000000, 0.0180440000000000 ] - [ 0.0091265000000000, -0.0216490900000000, 0.0181722300000000 ] - [ 0.0091074200000000, -0.0216476800000000, 0.0181421400000000 ] - [ -0.0095439500000000, 0.0213112200000000, 0.0181240400000000 ] - [ -0.0091915000000000, 0.0218834800000000, 0.0181429700000000 ] - [ 0.0023876700000000, 0.0006317500000000, -0.0055229100000000 ] - [ 0.0024578200000000, 0.0003286800000000, -0.0057341200000000 ] - [ -0.0025215000000000, -0.0005439400000000, -0.0057260300000000 ] - [ -0.0025486000000000, -0.0005293400000000, -0.0058257600000000 ] - [ 0.0027285300000000, -0.0005550600000000, -0.0057819400000000 ] - [ 0.0025493000000000, -0.0006518700000000, -0.0057898700000000 ] - [ -0.0023518100000000, 0.0006139800000000, -0.0056732100000000 ] - [ -0.0022301500000000, 0.0008032400000000, -0.0059770600000000 ] - [ 0.0003180800000000, 0.0034355300000000, -0.0101708200000000 ] - [ 0.0003633200000000, 0.0034234100000000, -0.0101557900000000 ] - [ -0.0035076500000000, -0.0027963200000000, 0.0003368800000000 ] - [ -0.0034994500000000, -0.0028139000000000, 0.0003157200000000 ] - [ 0.0029481400000000, 0.0025868200000000, 0.0003292100000000 ] - [ 0.0044528200000000, 0.0017335800000000, 0.0001115500000000 ] - [ -0.0035897600000000, 0.0029040100000000, 0.0003203400000000 ] - [ -0.0034865200000000, 0.0027318500000000, 0.0003079000000000 ] - [ 0.0024997100000000, 0.0024618500000000, 0.0008772500000000 ] - [ 0.0019233200000000, 0.0020885700000000, 0.0001210200000000 ] - [ -0.0013294900000000, -0.0021679900000000, -0.0003670800000000 ] - [ -0.0020533900000000, -0.0023402600000000, 0.0002298000000000 ] - [ 0.0019147500000000, -0.0022531700000000, 0.0002196300000000 ] - [ 0.0019679300000000, -0.0022850300000000, 0.0001783200000000 ] - [ -0.0019419600000000, 0.0022948700000000, 0.0001468000000000 ] - [ -0.0018937700000000, 0.0022910300000000, 0.0001798900000000 ] - [ -0.0076883600000000, 0.0051296200000000, -0.0055400500000000 ] - [ -0.0076900800000000, 0.0048148700000000, -0.0051277200000000 ] - [ 0.0076565100000000, -0.0049101100000000, -0.0051510300000000 ] - [ 0.0076319300000000, -0.0048772400000000, -0.0051426500000000 ] - [ -0.0076526200000000, -0.0048773000000000, -0.0050796700000000 ] - [ -0.0076616600000000, -0.0049025600000000, -0.0051589300000000 ] - [ 0.0070338500000000, 0.0039728100000000, -0.0064846100000000 ] - [ 0.0078603300000000, 0.0046698200000000, -0.0049586700000000 ] - [ 0.0021291600000000, 0.0053355200000000, -0.0066591000000000 ] - [ 0.0021969000000000, 0.0053651900000000, -0.0067351600000000 ] - [ -0.0022302300000000, -0.0053932600000000, -0.0067457000000000 ] - [ -0.0021764600000000, -0.0053813200000000, -0.0066753000000000 ] - [ 0.0021081700000000, -0.0052526600000000, -0.0066813500000000 ] - [ 0.0021556900000000, -0.0053908200000000, -0.0066014300000000 ] - [ -0.0018599300000000, 0.0049102400000000, -0.0072202400000000 ] - [ -0.0026154000000000, 0.0026823500000000, -0.0043063500000000 ] - [ -0.0003706900000000, -0.0034576800000000, -0.0101988600000000 ] - [ 0.0000565300000000, -0.0031848200000000, -0.0099818800000000 ] - [ 0.0035344200000000, -0.0028167300000000, 0.0003212400000000 ] - [ 0.0034849400000000, -0.0028120800000000, 0.0003034900000000 ] - [ -0.0002857700000000, 0.0034300600000000, -0.0101545400000000 ] - [ -0.0003231500000000, 0.0033999000000000, -0.0101948500000000 ] - [ -0.0010856700000000, -0.0041342100000000, -0.0090994300000000 ] - [ 0.0003767100000000, -0.0035515400000000, -0.0103067300000000 ] - [ -0.0040557800000000, 0.0058546100000000, 0.0059352400000000 ] - [ -0.0040518000000000, 0.0057893400000000, 0.0059604200000000 ] - [ 0.0040068000000000, -0.0058040400000000, 0.0059424600000000 ] - [ 0.0040344300000000, -0.0058304400000000, 0.0059511600000000 ] - [ -0.0039226800000000, -0.0056194300000000, 0.0056270900000000 ] - [ -0.0039613400000000, -0.0058689200000000, 0.0059764900000000 ] - [ 0.0044003300000000, 0.0054526200000000, 0.0064871700000000 ] - [ 0.0000186800000000, -0.0018791900000000, 0.0001072200000000 ] - [ 0.0064850000000000, -0.0024973700000000, -0.0136573600000000 ] - [ 0.0066281000000000, -0.0024242900000000, -0.0134594900000000 ] - [ -0.0062373000000000, 0.0022112900000000, -0.0134476200000000 ] - [ -0.0069394500000000, 0.0021206000000000, -0.0133759500000000 ] - [ 0.0065751700000000, 0.0023474800000000, -0.0134636900000000 ] - [ 0.0065947600000000, 0.0023290100000000, -0.0134487500000000 ] - [ -0.0066531000000000, -0.0023389400000000, -0.0134463100000000 ] - [ -0.0065801400000000, -0.0023056800000000, -0.0134648400000000 ] - [ -0.0010257700000000, 0.0303381400000000, 0.0144109300000000 ] - [ -0.0086838500000000, 0.0171077300000000, 0.0068240300000000 ] - [ 0.0086309100000000, -0.0171051100000000, 0.0068135700000000 ] - [ 0.0084438300000000, -0.0169980200000000, 0.0067320700000000 ] - [ -0.0087345200000000, -0.0168977400000000, 0.0068527300000000 ] - [ -0.0086044300000000, -0.0170901600000000, 0.0068098400000000 ] - [ 0.0085309100000000, 0.0170673900000000, 0.0068441600000000 ] - [ 0.0086298100000000, 0.0170672300000000, 0.0068217600000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0017757100000000, -0.0062816300000000, 0.0310103500000000 ] - [ -0.0027636800000000, -0.0077347900000000, -0.0042984100000000 ] - [ 0.0026523300000000, 0.0077712800000000, -0.0045290200000000 ] - [ 0.0029095700000000, 0.0080525300000000, -0.0045783300000000 ] - [ -0.0027968000000000, 0.0077070400000000, -0.0043728900000000 ] - [ -0.0027715500000000, 0.0077369200000000, -0.0043740200000000 ] - [ 0.0027577300000000, -0.0078203000000000, -0.0044450500000000 ] - [ 0.0027959400000000, -0.0076550200000000, -0.0044827800000000 ] - [ -0.0013098500000000, -0.0439317000000000, -0.0126269400000000 ] - [ -0.0014399000000000, -0.0438269000000000, -0.0125194300000000 ] - [ 0.0015310400000000, 0.0438166600000000, -0.0124635200000000 ] - [ 0.0015675700000000, 0.0438710600000000, -0.0124275600000000 ] - [ -0.0017205600000000, 0.0438816300000000, -0.0131662800000000 ] - [ -0.0015434800000000, 0.0438192100000000, -0.0125171700000000 ] - [ 0.0014205100000000, -0.0442984800000000, -0.0136294900000000 ] - [ 0.0016223000000000, -0.0433232000000000, -0.0133425100000000 ] - [ 0.0164141800000000, 0.0029093400000000, 0.0270972600000000 ] - [ -0.0057441000000000, -0.0010085300000000, 0.0102978800000000 ] - [ 0.0058071500000000, 0.0009324600000000, 0.0103126000000000 ] - [ 0.0057746200000000, 0.0009850900000000, 0.0103105200000000 ] - [ -0.0051048700000000, 0.0007909100000000, 0.0108831400000000 ] - [ -0.0057656200000000, 0.0009874500000000, 0.0103561500000000 ] - [ 0.0057252900000000, -0.0007115400000000, 0.0101755200000000 ] - [ 0.0058822200000000, -0.0012726800000000, 0.0101679500000000 ] - [ 0.0169935300000000, -0.0055021900000000, 0.0036768900000000 ] - [ 0.0175934300000000, -0.0057050100000000, 0.0033680900000000 ] - [ -0.0176280300000000, 0.0056759200000000, 0.0033305600000000 ] - [ -0.0175734500000000, 0.0056791700000000, 0.0033075800000000 ] - [ 0.0177996100000000, 0.0056996700000000, 0.0035720400000000 ] - [ 0.0176258100000000, 0.0057189700000000, 0.0033489900000000 ] - [ -0.0176588000000000, -0.0058589800000000, 0.0027402400000000 ] - [ -0.0176410600000000, -0.0057497000000000, 0.0031980500000000 ] - [ -0.0193302500000000, 0.0043285800000000, 0.0194607200000000 ] - [ -0.0079125200000000, 0.0035672200000000, 0.0130826100000000 ] - [ 0.0077977400000000, -0.0034850800000000, 0.0130680600000000 ] - [ 0.0075162200000000, -0.0038887800000000, 0.0124545700000000 ] - [ -0.0080086200000000, -0.0035909400000000, 0.0135601200000000 ] - [ -0.0078376000000000, -0.0035550100000000, 0.0130904000000000 ] - [ 0.0078213400000000, 0.0035442400000000, 0.0131187600000000 ] - [ 0.0078251200000000, 0.0035892300000000, 0.0130947400000000 ] - [ 0.0089954900000000, 0.0216239100000000, 0.0176761400000000 ] - [ 0.0091058400000000, 0.0216968900000000, 0.0178816000000000 ] - [ -0.0091179900000000, -0.0216450400000000, 0.0181836500000000 ] - [ -0.0088872600000000, -0.0215297100000000, 0.0184948800000000 ] - [ 0.0090533200000000, -0.0216519800000000, 0.0181167300000000 ] - [ 0.0091296200000000, -0.0216404600000000, 0.0181336400000000 ] - [ -0.0096415800000000, 0.0214089900000000, 0.0183705000000000 ] - [ -0.0091279900000000, 0.0216370000000000, 0.0181639600000000 ] - [ 0.0044880400000000, 0.0005235500000000, -0.0078724100000000 ] - [ 0.0025175900000000, 0.0005440100000000, -0.0058049700000000 ] - [ -0.0025327300000000, -0.0005245700000000, -0.0057556000000000 ] - [ -0.0025161000000000, -0.0005028300000000, -0.0057418900000000 ] - [ 0.0003849100000000, -0.0003033900000000, -0.0083874300000000 ] - [ 0.0025226700000000, -0.0005222700000000, -0.0058218900000000 ] - [ -0.0024451300000000, 0.0005797600000000, -0.0054344700000000 ] - [ -0.0027204900000000, 0.0005886900000000, -0.0053328100000000 ] - [ 0.0003397100000000, 0.0034032900000000, -0.0102298800000000 ] - [ 0.0003138400000000, 0.0034270900000000, -0.0101552100000000 ] - [ -0.0034854300000000, -0.0027581400000000, 0.0003001300000000 ] - [ -0.0034933100000000, -0.0028000400000000, 0.0003062100000000 ] - [ 0.0035763200000000, 0.0026726100000000, 0.0001759500000000 ] - [ 0.0031689800000000, 0.0031054400000000, -0.0000356900000000 ] - [ -0.0035759700000000, 0.0028087100000000, 0.0006172700000000 ] - [ -0.0035059800000000, 0.0028203500000000, 0.0003377100000000 ] - [ 0.0031089200000000, 0.0012674100000000, 0.0004974100000000 ] - [ 0.0019657600000000, 0.0023721600000000, 0.0001140100000000 ] - [ -0.0020042000000000, -0.0014702400000000, 0.0008029500000000 ] - [ -0.0018697300000000, -0.0022528100000000, 0.0001859400000000 ] - [ 0.0019560800000000, -0.0022633600000000, 0.0000994500000000 ] - [ 0.0019766900000000, -0.0022809700000000, 0.0001405400000000 ] - [ -0.0019418400000000, 0.0022929300000000, 0.0001503700000000 ] - [ -0.0019671400000000, 0.0022700000000000, 0.0001810100000000 ] - [ -0.0090299300000000, 0.0056104500000000, -0.0044523400000000 ] - [ -0.0076970000000000, 0.0047900800000000, -0.0052028600000000 ] - [ 0.0076527300000000, -0.0048817800000000, -0.0051443700000000 ] - [ 0.0075689400000000, -0.0049481100000000, -0.0051321700000000 ] - [ -0.0076037500000000, -0.0049028600000000, -0.0051877600000000 ] - [ -0.0076421900000000, -0.0048844800000000, -0.0051401000000000 ] - [ 0.0077637300000000, 0.0059077900000000, -0.0045914700000000 ] - [ 0.0076810400000000, 0.0047257000000000, -0.0050868000000000 ] - [ 0.0020616300000000, 0.0053725100000000, -0.0067121900000000 ] - [ 0.0021504300000000, 0.0053586700000000, -0.0066883200000000 ] - [ -0.0021938200000000, -0.0053078100000000, -0.0066469400000000 ] - [ -0.0021960700000000, -0.0053614300000000, -0.0066828800000000 ] - [ 0.0025523800000000, -0.0053976500000000, -0.0065281500000000 ] - [ 0.0022543100000000, -0.0054424700000000, -0.0067058500000000 ] - [ -0.0022269100000000, 0.0053782400000000, -0.0066258700000000 ] - [ -0.0019728900000000, 0.0021944800000000, -0.0049092400000000 ] - [ -0.0003246800000000, -0.0033295300000000, -0.0100838800000000 ] - [ -0.0000687200000000, -0.0040522800000000, -0.0093997300000000 ] - [ 0.0035285800000000, -0.0027923800000000, 0.0002897200000000 ] - [ 0.0035076800000000, -0.0028128600000000, 0.0003052400000000 ] - [ -0.0002875400000000, 0.0033784700000000, -0.0101132700000000 ] - [ -0.0003763100000000, 0.0033472700000000, -0.0101506600000000 ] - [ -0.0017784300000000, -0.0064186800000000, -0.0095740700000000 ] - [ 0.0002956200000000, -0.0033578000000000, -0.0102732500000000 ] - [ -0.0038938100000000, 0.0058425900000000, 0.0061537400000000 ] - [ -0.0040068100000000, 0.0057940300000000, 0.0059706300000000 ] - [ 0.0040087700000000, -0.0058143500000000, 0.0059293600000000 ] - [ 0.0039770200000000, -0.0058243500000000, 0.0059263700000000 ] - [ -0.0040197800000000, -0.0062455300000000, 0.0069974100000000 ] - [ -0.0039763400000000, -0.0058026700000000, 0.0059806400000000 ] - [ 0.0039959300000000, 0.0058642600000000, 0.0058014100000000 ] - [ 0.0076201500000000, 0.0136910000000000, 0.0086425600000000 ] - [ 0.0076978300000000, -0.0028399600000000, -0.0111442100000000 ] - [ 0.0066378300000000, -0.0023198300000000, -0.0134562100000000 ] - [ -0.0066703600000000, 0.0023317800000000, -0.0135062500000000 ] - [ -0.0065854100000000, 0.0022584800000000, -0.0135151400000000 ] - [ 0.0065352400000000, 0.0023421200000000, -0.0134650700000000 ] - [ 0.0065788600000000, 0.0023422900000000, -0.0134527800000000 ] - [ -0.0065897200000000, -0.0023286500000000, -0.0134648900000000 ] - [ -0.0066372400000000, -0.0023350900000000, -0.0134698400000000 ] - [ -0.0256257600000000, 0.0092715900000000, -0.0560586100000000 ] - [ -0.0085845400000000, 0.0170552900000000, 0.0069319800000000 ] - [ 0.0086706800000000, -0.0170645400000000, 0.0069088700000000 ] - [ 0.0087316000000000, -0.0171468000000000, 0.0070101700000000 ] - [ -0.0087108600000000, -0.0170268500000000, 0.0064961100000000 ] - [ -0.0086142000000000, -0.0170702000000000, 0.0068011200000000 ] - [ 0.0085022500000000, 0.0170565100000000, 0.0068758400000000 ] - [ 0.0085106700000000, 0.0170342500000000, 0.0068757900000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0070466000000000, -0.0091397400000000, -0.0379204800000000 ] - [ -0.0028030500000000, -0.0077479300000000, -0.0045023800000000 ] - [ 0.0029159200000000, 0.0077136400000000, -0.0042684300000000 ] - [ 0.0026565600000000, 0.0074303800000000, -0.0042212800000000 ] - [ -0.0027712600000000, 0.0077769200000000, -0.0044267300000000 ] - [ -0.0027954700000000, 0.0077469800000000, -0.0044249200000000 ] - [ 0.0028097800000000, -0.0076611200000000, -0.0043542500000000 ] - [ 0.0027692000000000, -0.0078287200000000, -0.0043163700000000 ] - [ -0.0016880400000000, -0.0437547800000000, -0.0123193200000000 ] - [ -0.0015581200000000, -0.0438578200000000, -0.0124288500000000 ] - [ 0.0014663200000000, 0.0438672200000000, -0.0124848700000000 ] - [ 0.0014313500000000, 0.0438134200000000, -0.0125209600000000 ] - [ -0.0012778900000000, 0.0438021200000000, -0.0117784600000000 ] - [ -0.0014538500000000, 0.0438664500000000, -0.0124316600000000 ] - [ 0.0015757400000000, -0.0434148200000000, -0.0113236100000000 ] - [ 0.0013798400000000, -0.0443396500000000, -0.0116076500000000 ] - [ -0.0286450700000000, -0.0049747500000000, -0.0067792500000000 ] - [ -0.0058008800000000, -0.0009566500000000, 0.0103311900000000 ] - [ 0.0057386500000000, 0.0010317500000000, 0.0103173600000000 ] - [ 0.0057722600000000, 0.0009797300000000, 0.0103194900000000 ] - [ -0.0064534100000000, 0.0011747800000000, 0.0097402300000000 ] - [ -0.0057797500000000, 0.0009780600000000, 0.0102733800000000 ] - [ 0.0058191400000000, -0.0012482400000000, 0.0104533800000000 ] - [ 0.0056602500000000, -0.0006934100000000, 0.0104616400000000 ] - [ 0.0182602800000000, -0.0058840400000000, 0.0029751600000000 ] - [ 0.0176664800000000, -0.0056845900000000, 0.0032902000000000 ] - [ -0.0176308700000000, 0.0057152300000000, 0.0033269600000000 ] - [ -0.0176849300000000, 0.0057111100000000, 0.0033500700000000 ] - [ 0.0174639200000000, 0.0056878300000000, 0.0030851600000000 ] - [ 0.0176340000000000, 0.0056713400000000, 0.0033085800000000 ] - [ -0.0176002900000000, -0.0055321600000000, 0.0039189900000000 ] - [ -0.0176178800000000, -0.0056422600000000, 0.0034597700000000 ] - [ 0.0040088800000000, 0.0028157800000000, 0.0065513100000000 ] - [ -0.0077678500000000, 0.0035703000000000, 0.0130605100000000 ] - [ 0.0078826900000000, -0.0036516400000000, 0.0130775600000000 ] - [ 0.0081648600000000, -0.0032481800000000, 0.0136843800000000 ] - [ -0.0076730000000000, -0.0035463800000000, 0.0125766100000000 ] - [ -0.0078437500000000, -0.0035810500000000, 0.0130532600000000 ] - [ 0.0078615200000000, 0.0035917200000000, 0.0130244300000000 ] - [ 0.0078566400000000, 0.0035468700000000, 0.0130497700000000 ] - [ 0.0092341900000000, 0.0216878000000000, 0.0186069000000000 ] - [ 0.0091235400000000, 0.0216059800000000, 0.0184088700000000 ] - [ -0.0091110100000000, -0.0216572300000000, 0.0181095900000000 ] - [ -0.0093325200000000, -0.0217708300000000, 0.0177964100000000 ] - [ 0.0091761800000000, -0.0216515100000000, 0.0181758800000000 ] - [ 0.0090994400000000, -0.0216627400000000, 0.0181601300000000 ] - [ -0.0085900200000000, 0.0218905900000000, 0.0179250700000000 ] - [ -0.0091003300000000, 0.0216654000000000, 0.0181301000000000 ] - [ 0.0005277100000000, 0.0005304300000000, -0.0036862200000000 ] - [ 0.0025283300000000, 0.0005128400000000, -0.0057637700000000 ] - [ -0.0025176400000000, -0.0005193200000000, -0.0058087300000000 ] - [ -0.0025328200000000, -0.0005417300000000, -0.0058225200000000 ] - [ 0.0046753800000000, -0.0007392800000000, -0.0031528200000000 ] - [ 0.0025234100000000, -0.0005259900000000, -0.0057462200000000 ] - [ -0.0025970600000000, 0.0004721700000000, -0.0061261800000000 ] - [ -0.0023252100000000, 0.0004575000000000, -0.0062314100000000 ] - [ 0.0002877500000000, 0.0034315300000000, -0.0101129900000000 ] - [ 0.0003145700000000, 0.0034075700000000, -0.0101876200000000 ] - [ -0.0035309700000000, -0.0028489000000000, 0.0003281700000000 ] - [ -0.0035230300000000, -0.0028075000000000, 0.0003226200000000 ] - [ 0.0034425500000000, 0.0029325900000000, 0.0004506800000000 ] - [ 0.0038395700000000, 0.0025182300000000, 0.0006585600000000 ] - [ -0.0034391300000000, 0.0027990400000000, 0.0000116200000000 ] - [ -0.0035102500000000, 0.0027860800000000, 0.0002906000000000 ] - [ 0.0008354700000000, 0.0032790100000000, -0.0001660300000000 ] - [ 0.0019676400000000, 0.0021840300000000, 0.0002175700000000 ] - [ -0.0019282700000000, -0.0030945200000000, -0.0004764900000000 ] - [ -0.0020644200000000, -0.0023039000000000, 0.0001459600000000 ] - [ 0.0019760500000000, -0.0022922900000000, 0.0002313000000000 ] - [ 0.0019573300000000, -0.0022754300000000, 0.0001897000000000 ] - [ -0.0019919500000000, 0.0022644900000000, 0.0001814900000000 ] - [ -0.0019673100000000, 0.0022886600000000, 0.0001504200000000 ] - [ -0.0062820200000000, 0.0041787400000000, -0.0058261200000000 ] - [ -0.0076141300000000, 0.0049948300000000, -0.0050842100000000 ] - [ 0.0076593500000000, -0.0049046400000000, -0.0051401700000000 ] - [ 0.0077443700000000, -0.0048382300000000, -0.0051526100000000 ] - [ -0.0077078300000000, -0.0048827900000000, -0.0050975100000000 ] - [ -0.0076693300000000, -0.0049019000000000, -0.0051448300000000 ] - [ 0.0075489100000000, 0.0038725400000000, -0.0056934700000000 ] - [ 0.0076304000000000, 0.0050631500000000, -0.0051977400000000 ] - [ 0.0023091600000000, 0.0053510300000000, -0.0066550700000000 ] - [ 0.0022224300000000, 0.0053655400000000, -0.0066790500000000 ] - [ -0.0021769500000000, -0.0054182200000000, -0.0067194700000000 ] - [ -0.0021759700000000, -0.0053658400000000, -0.0066844300000000 ] - [ 0.0018197800000000, -0.0053282200000000, -0.0068358900000000 ] - [ 0.0021182400000000, -0.0052841900000000, -0.0066614400000000 ] - [ -0.0021470300000000, 0.0053490600000000, -0.0067403600000000 ] - [ -0.0023801400000000, 0.0086369600000000, -0.0085092800000000 ] - [ -0.0003019100000000, -0.0035103300000000, -0.0102584700000000 ] - [ -0.0005625500000000, -0.0027802800000000, -0.0109485000000000 ] - [ 0.0034899600000000, -0.0028133200000000, 0.0003393400000000 ] - [ 0.0035092200000000, -0.0027942400000000, 0.0003238300000000 ] - [ -0.0003396300000000, 0.0034579600000000, -0.0102316500000000 ] - [ -0.0002506400000000, 0.0034899500000000, -0.0101933500000000 ] - [ 0.0023585100000000, -0.0004993200000000, -0.0107165000000000 ] - [ 0.0003323800000000, -0.0034782200000000, -0.0100681200000000 ] - [ -0.0041346300000000, 0.0058020700000000, 0.0057511300000000 ] - [ -0.0040207000000000, 0.0058507700000000, 0.0059351100000000 ] - [ 0.0040211000000000, -0.0058295500000000, 0.0059774800000000 ] - [ 0.0040508800000000, -0.0058192700000000, 0.0059795500000000 ] - [ -0.0040106500000000, -0.0053975000000000, 0.0049054700000000 ] - [ -0.0040523700000000, -0.0058414100000000, 0.0059257400000000 ] - [ 0.0040319100000000, 0.0057817600000000, 0.0061034200000000 ] - [ 0.0004724300000000, -0.0019034400000000, 0.0033043500000000 ] - [ 0.0054875800000000, -0.0018206100000000, -0.0157806200000000 ] - [ 0.0065563300000000, -0.0023473900000000, -0.0134547000000000 ] - [ -0.0065250100000000, 0.0023366600000000, -0.0134039700000000 ] - [ -0.0066105100000000, 0.0024078200000000, -0.0133940800000000 ] - [ 0.0066599600000000, 0.0023250400000000, -0.0134463600000000 ] - [ 0.0066156500000000, 0.0023250400000000, -0.0134586900000000 ] - [ -0.0066033200000000, -0.0023383300000000, -0.0134463200000000 ] - [ -0.0065564800000000, -0.0023328100000000, -0.0134417000000000 ] - [ 0.0084285100000000, 0.0246923200000000, 0.0683363100000000 ] - [ -0.0086206300000000, 0.0170783300000000, 0.0066816300000000 ] - [ 0.0085350200000000, -0.0170694600000000, 0.0067030800000000 ] - [ 0.0084751800000000, -0.0169884800000000, 0.0066020500000000 ] - [ -0.0084911700000000, -0.0171105300000000, 0.0071197600000000 ] - [ -0.0085921300000000, -0.0170663500000000, 0.0068122200000000 ] - [ 0.0087031200000000, 0.0170783100000000, 0.0067368900000000 ] - [ 0.0086958600000000, 0.0171005100000000, 0.0067367200000000 ]