# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/793cb25d-5d25-484f-ab58-84e838d149bd/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 Ba2Cu2O5 / Pna2_1 (33) / materials id 772788](https://mdr.nims.go.jp/datasets/08958afd-4129-4787-930c-42070560bdd5) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.636658510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.110322660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.864447340000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.956965530000000, 0.682841940000000, 0.865145420000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.791317520000000, 0.672704660000000, 0.542974890000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.708682480000000, 0.172704660000000, 0.042974890000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.543034470000000, 0.182841940000000, 0.365145420000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.456965530000000, 0.817158060000000, 0.865145420000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.291317520000000, 0.827295340000000, 0.542974890000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.208682480000000, 0.327295340000000, 0.042974890000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.043034470000000, 0.317158060000000, 0.365145420000000 ] mass: 137.327000 - symbol: Cu # 9 coordinates: [ 0.987412140000000, 0.836964060000000, 0.157471300000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.764456270000000, 0.660461280000000, 0.246992990000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.735543730000000, 0.160461280000000, 0.746992990000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.512587860000000, 0.336964060000000, 0.657471300000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.487412140000000, 0.663035940000000, 0.157471300000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.264456270000000, 0.839538720000000, 0.246992990000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.235543730000000, 0.339538720000000, 0.746992990000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.012587860000000, 0.163035940000000, 0.657471300000000 ] mass: 63.546000 - symbol: O # 17 coordinates: [ 0.917961270000000, 0.826274840000000, 0.279651050000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.955184760000000, 0.172008470000000, 0.533977920000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.874913130000000, 0.946513290000000, 0.703151460000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.835009480000000, 0.663979720000000, 0.124692610000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.793035390000000, 0.177710250000000, 0.869942310000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.706964610000000, 0.677710250000000, 0.369942310000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.664990520000000, 0.163979720000000, 0.624692610000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.625086870000000, 0.446513290000000, 0.203151460000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.544815240000000, 0.672008470000000, 0.033977920000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.582038730000000, 0.326274840000000, 0.779651050000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.417961270000000, 0.673725160000000, 0.279651050000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.455184760000000, 0.327991530000000, 0.533977920000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.374913130000000, 0.553486710000000, 0.703151460000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.335009480000000, 0.836020280000000, 0.124692610000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.293035390000000, 0.322289750000000, 0.869942310000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.206964610000000, 0.822289750000000, 0.369942310000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.164990520000000, 0.336020280000000, 0.624692610000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.125086870000000, 0.053486710000000, 0.203151460000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.044815240000000, 0.827991530000000, 0.033977920000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.082038730000000, 0.173725160000000, 0.779651050000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.094014487638186, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.243289902695863, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072126928356886 ] # c*unit_cell: lattice: - [ 10.636658510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.110322660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.864447340000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.956965530000000, 0.682841940000000, 0.865145420000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.791317520000000, 0.672704660000000, 0.542974890000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.708682480000000, 0.172704660000000, 0.042974890000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.543034470000000, 0.182841940000000, 0.365145420000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.456965530000000, 0.817158060000000, 0.865145420000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.291317520000000, 0.827295340000000, 0.542974890000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.208682480000000, 0.327295340000000, 0.042974890000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.043034470000000, 0.317158060000000, 0.365145420000000 ] mass: 137.327000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.987412140000000, 0.836964060000000, 0.157471300000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.764456270000000, 0.660461280000000, 0.246992990000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.735543730000000, 0.160461280000000, 0.746992990000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.512587860000000, 0.336964060000000, 0.657471300000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.487412140000000, 0.663035940000000, 0.157471300000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.264456270000000, 0.839538720000000, 0.246992990000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.235543730000000, 0.339538720000000, 0.746992990000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.012587860000000, 0.163035940000000, 0.657471300000000 ] mass: 63.546000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.917961270000000, 0.826274840000000, 0.279651050000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.955184760000000, 0.172008470000000, 0.533977920000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.874913130000000, 0.946513290000000, 0.703151460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.835009480000000, 0.663979720000000, 0.124692610000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.793035390000000, 0.177710250000000, 0.869942310000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.706964610000000, 0.677710250000000, 0.369942310000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.664990520000000, 0.163979720000000, 0.624692610000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.625086870000000, 0.446513290000000, 0.203151460000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.544815240000000, 0.672008470000000, 0.033977920000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.582038730000000, 0.326274840000000, 0.779651050000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.417961270000000, 0.673725160000000, 0.279651050000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.455184760000000, 0.327991530000000, 0.533977920000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.374913130000000, 0.553486710000000, 0.703151460000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.335009480000000, 0.836020280000000, 0.124692610000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.293035390000000, 0.322289750000000, 0.869942310000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.206964610000000, 0.822289750000000, 0.369942310000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.164990520000000, 0.336020280000000, 0.624692610000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.125086870000000, 0.053486710000000, 0.203151460000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.044815240000000, 0.827991530000000, 0.033977920000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.082038730000000, 0.173725160000000, 0.779651050000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 10.636658510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.330967979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.864447340000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.956965530000000, 0.227613980000000, 0.865145420000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.956965530000000, 0.560947313333333, 0.865145420000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.956965530000000, 0.894280646666667, 0.865145420000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.791317520000000, 0.224234886666667, 0.542974890000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.791317520000000, 0.557568220000000, 0.542974890000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.791317520000000, 0.890901553333333, 0.542974890000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.708682480000000, 0.057568220000000, 0.042974890000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.708682480000000, 0.390901553333333, 0.042974890000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.708682480000000, 0.724234886666667, 0.042974890000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.543034470000000, 0.060947313333333, 0.365145420000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.543034470000000, 0.394280646666667, 0.365145420000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 12 coordinates: [ 0.543034470000000, 0.727613980000000, 0.365145420000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 13 coordinates: [ 0.456965530000000, 0.272386020000000, 0.865145420000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.456965530000000, 0.605719353333333, 0.865145420000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.456965530000000, 0.939052686666667, 0.865145420000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.291317520000000, 0.275765113333333, 0.542974890000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.291317520000000, 0.609098446666667, 0.542974890000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 18 coordinates: [ 0.291317520000000, 0.942431780000000, 0.542974890000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 19 coordinates: [ 0.208682480000000, 0.109098446666667, 0.042974890000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.208682480000000, 0.442431780000000, 0.042974890000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 21 coordinates: [ 0.208682480000000, 0.775765113333333, 0.042974890000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 22 coordinates: [ 0.043034470000000, 0.105719353333333, 0.365145420000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.043034470000000, 0.439052686666667, 0.365145420000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 24 coordinates: [ 0.043034470000000, 0.772386020000000, 0.365145420000000 ] mass: 137.327000 reduced_to: 22 - symbol: Cu # 25 coordinates: [ 0.987412140000000, 0.278988020000000, 0.157471300000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.987412140000000, 0.612321353333333, 0.157471300000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.987412140000000, 0.945654686666667, 0.157471300000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.764456270000000, 0.220153760000000, 0.246992990000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.764456270000000, 0.553487093333333, 0.246992990000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 30 coordinates: [ 0.764456270000000, 0.886820426666667, 0.246992990000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 31 coordinates: [ 0.735543730000000, 0.053487093333333, 0.746992990000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.735543730000000, 0.386820426666667, 0.746992990000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.735543730000000, 0.720153760000000, 0.746992990000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.512587860000000, 0.112321353333333, 0.657471300000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 35 coordinates: [ 0.512587860000000, 0.445654686666667, 0.657471300000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 36 coordinates: [ 0.512587860000000, 0.778988020000000, 0.657471300000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 37 coordinates: [ 0.487412140000000, 0.221011980000000, 0.157471300000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.487412140000000, 0.554345313333333, 0.157471300000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.487412140000000, 0.887678646666667, 0.157471300000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.264456270000000, 0.279846240000000, 0.246992990000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 41 coordinates: [ 0.264456270000000, 0.613179573333333, 0.246992990000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 42 coordinates: [ 0.264456270000000, 0.946512906666667, 0.246992990000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 43 coordinates: [ 0.235543730000000, 0.113179573333333, 0.746992990000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.235543730000000, 0.446512906666667, 0.746992990000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.235543730000000, 0.779846240000000, 0.746992990000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.012587860000000, 0.054345313333333, 0.657471300000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 47 coordinates: [ 0.012587860000000, 0.387678646666667, 0.657471300000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 48 coordinates: [ 0.012587860000000, 0.721011980000000, 0.657471300000000 ] mass: 63.546000 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.917961270000000, 0.275424946666667, 0.279651050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.917961270000000, 0.608758280000000, 0.279651050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.917961270000000, 0.942091613333333, 0.279651050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.955184760000000, 0.057336156666667, 0.533977920000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.955184760000000, 0.390669490000000, 0.533977920000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.955184760000000, 0.724002823333333, 0.533977920000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.874913130000000, 0.315504430000000, 0.703151460000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.874913130000000, 0.648837763333333, 0.703151460000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.874913130000000, 0.982171096666667, 0.703151460000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.835009480000000, 0.221326573333333, 0.124692610000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.835009480000000, 0.554659906666667, 0.124692610000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.835009480000000, 0.887993240000000, 0.124692610000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.793035390000000, 0.059236750000000, 0.869942310000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.793035390000000, 0.392570083333333, 0.869942310000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.793035390000000, 0.725903416666667, 0.869942310000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.706964610000000, 0.225903416666667, 0.369942310000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.706964610000000, 0.559236750000000, 0.369942310000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.706964610000000, 0.892570083333333, 0.369942310000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.664990520000000, 0.054659906666667, 0.624692610000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.664990520000000, 0.387993240000000, 0.624692610000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.664990520000000, 0.721326573333333, 0.624692610000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.625086870000000, 0.148837763333333, 0.203151460000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.625086870000000, 0.482171096666667, 0.203151460000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.625086870000000, 0.815504430000000, 0.203151460000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.544815240000000, 0.224002823333333, 0.033977920000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.544815240000000, 0.557336156666667, 0.033977920000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.544815240000000, 0.890669490000000, 0.033977920000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.582038730000000, 0.108758280000000, 0.779651050000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.582038730000000, 0.442091613333333, 0.779651050000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.582038730000000, 0.775424946666667, 0.779651050000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.417961270000000, 0.224575053333333, 0.279651050000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.417961270000000, 0.557908386666667, 0.279651050000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.417961270000000, 0.891241720000000, 0.279651050000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.455184760000000, 0.109330510000000, 0.533977920000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.455184760000000, 0.442663843333333, 0.533977920000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.455184760000000, 0.775997176666667, 0.533977920000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.374913130000000, 0.184495570000000, 0.703151460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.374913130000000, 0.517828903333333, 0.703151460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.374913130000000, 0.851162236666667, 0.703151460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.335009480000000, 0.278673426666667, 0.124692610000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.335009480000000, 0.612006760000000, 0.124692610000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 90 coordinates: [ 0.335009480000000, 0.945340093333333, 0.124692610000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 91 coordinates: [ 0.293035390000000, 0.107429916666667, 0.869942310000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.293035390000000, 0.440763250000000, 0.869942310000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.293035390000000, 0.774096583333333, 0.869942310000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.206964610000000, 0.274096583333333, 0.369942310000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.206964610000000, 0.607429916666667, 0.369942310000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 96 coordinates: [ 0.206964610000000, 0.940763250000000, 0.369942310000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 97 coordinates: [ 0.164990520000000, 0.112006760000000, 0.624692610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.164990520000000, 0.445340093333333, 0.624692610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.164990520000000, 0.778673426666667, 0.624692610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.125086870000000, 0.017828903333333, 0.203151460000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.125086870000000, 0.351162236666667, 0.203151460000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 102 coordinates: [ 0.125086870000000, 0.684495570000000, 0.203151460000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 103 coordinates: [ 0.044815240000000, 0.275997176666667, 0.033977920000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.044815240000000, 0.609330510000000, 0.033977920000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.044815240000000, 0.942663843333333, 0.033977920000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.082038730000000, 0.057908386666667, 0.779651050000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 107 coordinates: [ 0.082038730000000, 0.391241720000000, 0.779651050000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 108 coordinates: [ 0.082038730000000, 0.724575053333333, 0.779651050000000 ] mass: 15.999400 reduced_to: 106displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0442373600000000, 0.0046910700000000, -0.0098279200000000 ] - [ -0.0024860400000000, -0.0003250500000000, 0.0000579800000000 ] - [ -0.0024859800000000, -0.0002712400000000, 0.0003073800000000 ] - [ -0.0009751300000000, 0.0003049600000000, 0.0019367600000000 ] - [ -0.0006454300000000, -0.0003971300000000, 0.0005870300000000 ] - [ -0.0005939100000000, -0.0000512200000000, 0.0005122700000000 ] - [ 0.0028525700000000, 0.0029549600000000, -0.0048229600000000 ] - [ 0.0031251200000000, -0.0033306300000000, -0.0054534800000000 ] - [ 0.0001862200000000, -0.0002382800000000, -0.0001727200000000 ] - [ -0.0000099800000000, -0.0001031900000000, 0.0004546500000000 ] - [ -0.0000101400000000, -0.0000192600000000, 0.0004516600000000 ] - [ 0.0000012100000000, -0.0003091300000000, 0.0001747000000000 ] - [ 0.0043218400000000, 0.0005067800000000, -0.0002258100000000 ] - [ 0.0008047000000000, -0.0000376100000000, -0.0001476900000000 ] - [ 0.0016198500000000, -0.0002570200000000, -0.0001317600000000 ] - [ 0.0007024000000000, 0.0004642400000000, -0.0004693300000000 ] - [ 0.0000898100000000, -0.0001032800000000, 0.0000700300000000 ] - [ 0.0003854200000000, -0.0002358900000000, -0.0001972600000000 ] - [ 0.0042855400000000, -0.0040219000000000, 0.0064066900000000 ] - [ 0.0019038700000000, 0.0027530400000000, 0.0023339600000000 ] - [ 0.0002025300000000, -0.0002032900000000, 0.0000733600000000 ] - [ 0.0000381300000000, -0.0000191000000000, -0.0000331700000000 ] - [ 0.0000760200000000, 0.0004429800000000, 0.0001000100000000 ] - [ -0.0000553100000000, -0.0000732200000000, 0.0001213800000000 ] - [ -0.0000090600000000, 0.0004373800000000, 0.0015974400000000 ] - [ 0.0002372400000000, 0.0000394700000000, -0.0007031600000000 ] - [ -0.0000131400000000, 0.0000230200000000, -0.0006459500000000 ] - [ -0.0005727700000000, -0.0001536300000000, 0.0003096500000000 ] - [ -0.0003681300000000, 0.0000625000000000, 0.0006106800000000 ] - [ -0.0002578100000000, 0.0000774800000000, 0.0005697900000000 ] - [ 0.0042416400000000, 0.0035059300000000, 0.0057178800000000 ] - [ 0.0063799200000000, -0.0037698200000000, 0.0067307400000000 ] - [ 0.0002324600000000, 0.0000775000000000, 0.0007571500000000 ] - [ 0.0011961100000000, -0.0008133000000000, -0.0004875300000000 ] - [ 0.0008521400000000, -0.0007734300000000, -0.0007783300000000 ] - [ -0.0002263200000000, 0.0000860400000000, -0.0007825300000000 ] - [ 0.0007939000000000, -0.0001346200000000, -0.0013418700000000 ] - [ 0.0007107300000000, -0.0001147400000000, -0.0008827500000000 ] - [ 0.0007357500000000, -0.0000625200000000, -0.0010269500000000 ] - [ 0.0001502100000000, -0.0002409800000000, 0.0009361900000000 ] - [ -0.0001172000000000, -0.0001191500000000, 0.0006767300000000 ] - [ 0.0000660500000000, -0.0001599500000000, 0.0007471100000000 ] - [ 0.0044740200000000, -0.0016760700000000, -0.0029103000000000 ] - [ 0.0019078700000000, 0.0014452500000000, -0.0005356900000000 ] - [ 0.0000900100000000, -0.0002257200000000, 0.0005779200000000 ] - [ -0.0030804400000000, -0.0014787500000000, -0.0027542000000000 ] - [ -0.0039217300000000, -0.0003334600000000, -0.0029440500000000 ] - [ -0.0005586600000000, -0.0000432700000000, -0.0008009900000000 ] - [ 0.0000800300000000, 0.0000035400000000, -0.0009544500000000 ] - [ -0.0001359700000000, 0.0000453400000000, 0.0000713800000000 ] - [ -0.0001695300000000, 0.0000867600000000, -0.0000498900000000 ] - [ 0.0010676500000000, -0.0002554400000000, 0.0014081100000000 ] - [ 0.0008366400000000, -0.0001002800000000, 0.0012940900000000 ] - [ 0.0001967700000000, -0.0000435400000000, 0.0002055600000000 ] - [ 0.0029050600000000, -0.0027841600000000, 0.0052478000000000 ] - [ -0.0000226600000000, -0.0003832200000000, 0.0000144800000000 ] - [ 0.0007197300000000, -0.0007494800000000, -0.0007090300000000 ] - [ 0.0003929700000000, -0.0000899400000000, 0.0022996800000000 ] - [ 0.0002481700000000, 0.0000039800000000, 0.0002472000000000 ] - [ 0.0003116600000000, -0.0003977700000000, 0.0003673500000000 ] - [ 0.0063294200000000, 0.0043209500000000, -0.0017983600000000 ] - [ 0.0074814200000000, -0.0058057100000000, -0.0020959900000000 ] - [ -0.0002423500000000, -0.0000962700000000, -0.0004273800000000 ] - [ 0.0006273900000000, -0.0002084600000000, -0.0006610700000000 ] - [ 0.0003622400000000, -0.0000821800000000, -0.0004538000000000 ] - [ 0.0004177000000000, -0.0001103000000000, -0.0005263900000000 ] - [ -0.0008649100000000, -0.0000552000000000, -0.0010410600000000 ] - [ -0.0005799100000000, 0.0001229300000000, -0.0012060700000000 ] - [ 0.0000418600000000, -0.0001012800000000, -0.0000184200000000 ] - [ 0.0001872700000000, -0.0001156000000000, 0.0002081600000000 ] - [ -0.0000412600000000, -0.0001776300000000, 0.0004246200000000 ] - [ 0.0000410500000000, -0.0004529500000000, 0.0000109800000000 ] - [ -0.0016179600000000, -0.0003422800000000, 0.0015608900000000 ] - [ -0.0006880700000000, 0.0003717500000000, 0.0004874500000000 ] - [ -0.0007289500000000, -0.0005746300000000, 0.0005131500000000 ] - [ -0.0010619800000000, -0.0006695900000000, -0.0001339600000000 ] - [ -0.0003899000000000, 0.0002052100000000, 0.0004320100000000 ] - [ 0.0000609300000000, -0.0000830100000000, 0.0000840700000000 ] - [ -0.0004981400000000, -0.0000279300000000, 0.0001242100000000 ] - [ -0.0003093100000000, -0.0000636600000000, 0.0000740100000000 ] - [ -0.0003741600000000, -0.0000339200000000, 0.0000253400000000 ] - [ -0.0005794200000000, 0.0001121100000000, -0.0004791500000000 ] - [ -0.0005795500000000, 0.0000768100000000, -0.0005745100000000 ] - [ 0.0000403300000000, 0.0002134500000000, 0.0002498600000000 ] - [ -0.0015213800000000, 0.0007401200000000, 0.0006686200000000 ] - [ -0.0014196900000000, 0.0006800100000000, 0.0007377000000000 ] - [ -0.0002075000000000, 0.0008308500000000, 0.0000426200000000 ] - [ -0.0006988400000000, 0.0000259600000000, -0.0006111000000000 ] - [ -0.0003445500000000, 0.0000388400000000, -0.0002808800000000 ] - [ -0.0004822600000000, 0.0007036600000000, -0.0003634600000000 ] - [ -0.0045773400000000, 0.0026987800000000, 0.0005063600000000 ] - [ -0.0014735100000000, -0.0010256500000000, 0.0003101100000000 ] - [ -0.0004265300000000, 0.0002933400000000, -0.0001616200000000 ] - [ 0.0001862700000000, 0.0000350200000000, -0.0003724100000000 ] - [ 0.0002220900000000, 0.0000556800000000, -0.0003767900000000 ] - [ 0.0002763100000000, 0.0002236500000000, -0.0003759200000000 ] - [ 0.0004173100000000, 0.0010081300000000, 0.0004764200000000 ] - [ 0.0010761500000000, 0.0005280100000000, -0.0004413000000000 ] - [ 0.0000780400000000, 0.0003717500000000, 0.0000210500000000 ] - [ 0.0003030300000000, 0.0011416000000000, -0.0003680700000000 ] - [ 0.0000480300000000, 0.0007846900000000, -0.0001695300000000 ] - [ 0.0001723600000000, 0.0006633100000000, 0.0000278900000000 ] - [ 0.0036547600000000, 0.0006448000000000, 0.0042113700000000 ] - [ 0.0002239000000000, -0.0002325500000000, 0.0003127800000000 ] - [ 0.0006373100000000, 0.0010617200000000, -0.0002021100000000 ] - [ 0.0034369800000000, -0.0045152900000000, -0.0012177400000000 ] - [ 0.0044920200000000, 0.0038451300000000, -0.0011805300000000 ] - [ 0.0004240000000000, -0.0001366900000000, -0.0001570400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0446683500000000, -0.0050323500000000, 0.0100646300000000 ] - [ 0.0025188600000000, 0.0000321200000000, 0.0000706900000000 ] - [ 0.0025176700000000, 0.0000461000000000, -0.0001771100000000 ] - [ 0.0006346800000000, -0.0004621900000000, -0.0017503700000000 ] - [ 0.0002996800000000, 0.0002402500000000, -0.0003983300000000 ] - [ 0.0002462000000000, -0.0001066700000000, -0.0003245700000000 ] - [ -0.0024994700000000, -0.0031313100000000, 0.0050434600000000 ] - [ -0.0027790300000000, 0.0031988300000000, 0.0056860900000000 ] - [ 0.0001633400000000, 0.0000826800000000, 0.0003627800000000 ] - [ -0.0000174800000000, -0.0001562100000000, -0.0003324700000000 ] - [ -0.0000175000000000, -0.0002418700000000, -0.0003279500000000 ] - [ -0.0000308600000000, 0.0000493800000000, -0.0000509500000000 ] - [ -0.0042929200000000, -0.0002375100000000, 0.0003492200000000 ] - [ -0.0007733400000000, 0.0003005200000000, 0.0002712100000000 ] - [ -0.0015861400000000, 0.0005078000000000, 0.0002575300000000 ] - [ -0.0010501400000000, -0.0003050600000000, 0.0006562600000000 ] - [ -0.0004366500000000, 0.0002596400000000, 0.0001204300000000 ] - [ -0.0007324500000000, 0.0003877200000000, 0.0003851400000000 ] - [ -0.0039471300000000, 0.0041519000000000, -0.0061685200000000 ] - [ -0.0015626900000000, -0.0025864200000000, -0.0021271100000000 ] - [ 0.0001434600000000, 0.0003598800000000, 0.0001185500000000 ] - [ -0.0000702200000000, 0.0002812300000000, 0.0001535500000000 ] - [ -0.0001068900000000, -0.0001844300000000, 0.0000199100000000 ] - [ 0.0000257800000000, 0.0003345500000000, 0.0000016700000000 ] - [ 0.0008468300000000, -0.0003591600000000, -0.0032595900000000 ] - [ 0.0005938800000000, 0.0000426400000000, -0.0009255500000000 ] - [ 0.0008515000000000, 0.0000638000000000, -0.0009902300000000 ] - [ 0.0002619900000000, 0.0003460900000000, 0.0009591500000000 ] - [ 0.0000519800000000, 0.0001253300000000, 0.0006619800000000 ] - [ -0.0000599400000000, 0.0001096700000000, 0.0007008300000000 ] - [ -0.0039488300000000, -0.0033774500000000, -0.0044706800000000 ] - [ -0.0060973100000000, 0.0040113100000000, -0.0055005100000000 ] - [ 0.0000816500000000, 0.0001053800000000, 0.0005199900000000 ] - [ -0.0020353400000000, 0.0009003300000000, -0.0011550100000000 ] - [ -0.0017004900000000, 0.0008658500000000, -0.0008588200000000 ] - [ -0.0006126700000000, 0.0000010700000000, -0.0008548200000000 ] - [ 0.0000367100000000, 0.0000574400000000, -0.0002797300000000 ] - [ 0.0001223300000000, 0.0000379200000000, -0.0007436500000000 ] - [ 0.0001048000000000, -0.0000178300000000, -0.0006073000000000 ] - [ -0.0004713900000000, 0.0000493200000000, 0.0003320200000000 ] - [ -0.0002016300000000, -0.0000753300000000, 0.0005979200000000 ] - [ -0.0003899100000000, -0.0000323500000000, 0.0005243900000000 ] - [ -0.0041323400000000, 0.0014456500000000, 0.0041312500000000 ] - [ -0.0016076900000000, -0.0016270900000000, 0.0017984900000000 ] - [ 0.0002156600000000, 0.0000335200000000, 0.0006965000000000 ] - [ 0.0022278400000000, 0.0014026600000000, 0.0011380200000000 ] - [ 0.0030641700000000, 0.0002410400000000, 0.0013220100000000 ] - [ -0.0002703600000000, -0.0000331700000000, -0.0008323400000000 ] - [ -0.0005918400000000, 0.0001074400000000, 0.0010156600000000 ] - [ -0.0003774300000000, 0.0000678200000000, -0.0000105800000000 ] - [ -0.0003340100000000, 0.0000279400000000, 0.0001025100000000 ] - [ -0.0008373500000000, 0.0000236800000000, -0.0007771000000000 ] - [ -0.0006045800000000, -0.0001317300000000, -0.0006482100000000 ] - [ 0.0000296700000000, -0.0001870100000000, 0.0004171900000000 ] - [ -0.0031247600000000, 0.0016510100000000, -0.0052504100000000 ] - [ -0.0002455000000000, -0.0007833800000000, 0.0000360300000000 ] - [ -0.0009867200000000, -0.0004129700000000, 0.0007554500000000 ] - [ -0.0005213500000000, -0.0002955000000000, -0.0022825000000000 ] - [ -0.0003876600000000, -0.0003968500000000, -0.0002364700000000 ] - [ -0.0004365100000000, 0.0000115400000000, -0.0003588100000000 ] - [ -0.0072346700000000, -0.0048822200000000, 0.0010822300000000 ] - [ -0.0084200700000000, 0.0059523000000000, 0.0013734700000000 ] - [ -0.0004244400000000, -0.0001275400000000, -0.0002751100000000 ] - [ 0.0000322000000000, -0.0000134900000000, -0.0000403800000000 ] - [ 0.0003055900000000, -0.0001407300000000, -0.0002541000000000 ] - [ 0.0002485000000000, -0.0001133800000000, -0.0001759400000000 ] - [ 0.0009952400000000, -0.0003294300000000, 0.0010538700000000 ] - [ 0.0007225600000000, -0.0005158300000000, 0.0012259900000000 ] - [ 0.0000855500000000, -0.0002873300000000, 0.0000293500000000 ] - [ 0.0000691700000000, -0.0010470600000000, -0.0001628800000000 ] - [ 0.0003071400000000, -0.0009841500000000, -0.0003757800000000 ] - [ 0.0002142800000000, -0.0007059100000000, 0.0000373400000000 ] - [ 0.0013953000000000, 0.0001122900000000, -0.0009425600000000 ] - [ 0.0004611400000000, -0.0006054100000000, 0.0001425900000000 ] - [ 0.0004982900000000, 0.0003449300000000, 0.0001241400000000 ] - [ 0.0015799600000000, 0.0007948900000000, 0.0001960800000000 ] - [ 0.0009030000000000, -0.0000987000000000, -0.0003768300000000 ] - [ 0.0004430500000000, 0.0001969900000000, -0.0000324600000000 ] - [ -0.0000090100000000, -0.0000862200000000, -0.0000703900000000 ] - [ -0.0002020200000000, -0.0000499200000000, -0.0000138900000000 ] - [ -0.0001286600000000, -0.0000809700000000, 0.0000299500000000 ] - [ 0.0008132400000000, 0.0001183300000000, 0.0011245100000000 ] - [ 0.0008121800000000, 0.0001535400000000, 0.0012129300000000 ] - [ 0.0001916900000000, 0.0000191400000000, 0.0003893800000000 ] - [ 0.0012601900000000, 0.0004195400000000, -0.0006184900000000 ] - [ 0.0011668400000000, 0.0004779600000000, -0.0006918700000000 ] - [ -0.0000522500000000, 0.0003292000000000, 0.0000058400000000 ] - [ 0.0005671900000000, 0.0003615600000000, 0.0006201000000000 ] - [ 0.0002105700000000, 0.0003522300000000, 0.0002904000000000 ] - [ 0.0003524200000000, -0.0003125900000000, 0.0003690200000000 ] - [ 0.0038840100000000, -0.0024451400000000, -0.0012127500000000 ] - [ 0.0008043700000000, 0.0012294800000000, -0.0010058300000000 ] - [ -0.0002382600000000, -0.0000687400000000, -0.0005448200000000 ] - [ 0.0004827800000000, 0.0001876800000000, -0.0003336700000000 ] - [ 0.0004477900000000, 0.0001689600000000, -0.0003285500000000 ] - [ 0.0003883900000000, -0.0000005300000000, -0.0003263600000000 ] - [ -0.0002726500000000, -0.0006131100000000, -0.0004521400000000 ] - [ -0.0009454900000000, -0.0001429400000000, 0.0004600800000000 ] - [ 0.0000676100000000, 0.0000239700000000, -0.0000108500000000 ] - [ -0.0000475800000000, 0.0000164100000000, 0.0004133000000000 ] - [ 0.0002124900000000, 0.0003716100000000, 0.0002186100000000 ] - [ 0.0000919700000000, 0.0004982200000000, 0.0000238900000000 ] - [ -0.0038831400000000, -0.0003967300000000, -0.0034422900000000 ] - [ -0.0004504600000000, 0.0004654400000000, 0.0003197700000000 ] - [ -0.0008636900000000, -0.0008390700000000, 0.0008536900000000 ] - [ -0.0028568700000000, 0.0042518800000000, 0.0011879000000000 ] - [ -0.0039097800000000, -0.0037725200000000, 0.0011128900000000 ] - [ 0.0000958700000000, 0.0000259000000000, 0.0002198100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0050558600000000, -0.0711842300000000, 0.0043519700000000 ] - [ -0.0001449100000000, 0.0116138900000000, 0.0000378700000000 ] - [ -0.0001605000000000, 0.0114671300000000, -0.0000636400000000 ] - [ -0.0004653900000000, -0.0037086000000000, -0.0003297600000000 ] - [ -0.0001747200000000, 0.0018167600000000, -0.0005245000000000 ] - [ 0.0001333200000000, 0.0018256500000000, 0.0010681900000000 ] - [ 0.0040019700000000, 0.0002600800000000, -0.0049118700000000 ] - [ -0.0036853600000000, 0.0004146900000000, 0.0050138400000000 ] - [ 0.0002275200000000, 0.0016246000000000, 0.0003229400000000 ] - [ -0.0001243100000000, -0.0006811000000000, 0.0008353400000000 ] - [ -0.0000394500000000, -0.0006902700000000, -0.0006054600000000 ] - [ 0.0001638000000000, 0.0009751400000000, -0.0001252500000000 ] - [ -0.0003603800000000, -0.0040415100000000, -0.0002848100000000 ] - [ 0.0001835400000000, 0.0022267000000000, 0.0008461200000000 ] - [ 0.0003959900000000, 0.0020993600000000, -0.0002145400000000 ] - [ 0.0001982400000000, -0.0031901900000000, 0.0003778800000000 ] - [ -0.0003580100000000, 0.0018323100000000, -0.0008541900000000 ] - [ -0.0004985400000000, 0.0016308200000000, 0.0006390300000000 ] - [ -0.0031282600000000, -0.0010638900000000, -0.0041400600000000 ] - [ 0.0025247400000000, 0.0010659700000000, 0.0030605900000000 ] - [ -0.0001152100000000, 0.0017756900000000, -0.0001597100000000 ] - [ -0.0001660000000000, -0.0007907300000000, 0.0007329900000000 ] - [ 0.0002982300000000, -0.0001648900000000, -0.0007165500000000 ] - [ -0.0002176400000000, 0.0013090800000000, 0.0001387300000000 ] - [ 0.0012103100000000, 0.0008380500000000, 0.0011701500000000 ] - [ 0.0003838800000000, 0.0001617500000000, -0.0004597100000000 ] - [ 0.0011398500000000, -0.0001225800000000, -0.0019063700000000 ] - [ -0.0005803900000000, 0.0000950400000000, 0.0006883400000000 ] - [ -0.0000677200000000, 0.0000961200000000, 0.0006904300000000 ] - [ 0.0001290800000000, 0.0002534900000000, 0.0005051800000000 ] - [ 0.0059368900000000, 0.0015903900000000, 0.0061575800000000 ] - [ -0.0068151900000000, 0.0026918000000000, -0.0056992300000000 ] - [ -0.0001752900000000, 0.0004372800000000, 0.0007807800000000 ] - [ 0.0006441500000000, -0.0001984600000000, -0.0002634500000000 ] - [ -0.0010635000000000, -0.0000621900000000, -0.0013361500000000 ] - [ -0.0006282400000000, 0.0002531400000000, -0.0007235100000000 ] - [ 0.0007339900000000, -0.0001417500000000, -0.0008646300000000 ] - [ 0.0001243200000000, -0.0000102500000000, -0.0006480600000000 ] - [ 0.0003705900000000, -0.0000001700000000, -0.0010203300000000 ] - [ 0.0001488200000000, -0.0002502200000000, 0.0006935700000000 ] - [ -0.0001996200000000, -0.0000713400000000, 0.0006874000000000 ] - [ -0.0003358000000000, 0.0000049800000000, 0.0005335600000000 ] - [ -0.0042954600000000, -0.0013898400000000, 0.0018833700000000 ] - [ 0.0029279500000000, 0.0018308100000000, 0.0000946200000000 ] - [ 0.0003450800000000, 0.0001767600000000, 0.0006686400000000 ] - [ -0.0000000300000000, 0.0013716000000000, 0.0054336600000000 ] - [ -0.0009430200000000, 0.0014659300000000, -0.0074011800000000 ] - [ 0.0000567100000000, 0.0002863600000000, -0.0008970000000000 ] - [ -0.0002746500000000, 0.0001943400000000, -0.0003495900000000 ] - [ -0.0002625200000000, -0.0002223700000000, -0.0001577900000000 ] - [ -0.0003842100000000, -0.0000043300000000, 0.0004614900000000 ] - [ -0.0012339200000000, 0.0006228400000000, -0.0022039500000000 ] - [ 0.0013610900000000, 0.0002758400000000, 0.0027198600000000 ] - [ 0.0002204800000000, -0.0011352500000000, 0.0002870300000000 ] - [ -0.0039816700000000, 0.0060952100000000, -0.0097890500000000 ] - [ 0.0000630200000000, -0.0018964200000000, 0.0005801900000000 ] - [ -0.0007782700000000, -0.0022440400000000, -0.0007230500000000 ] - [ -0.0005555300000000, 0.0010506400000000, 0.0004001500000000 ] - [ -0.0000660900000000, -0.0006672100000000, -0.0002717900000000 ] - [ -0.0001032600000000, -0.0007406000000000, 0.0001193600000000 ] - [ 0.0019810500000000, 0.0063241700000000, -0.0022000200000000 ] - [ -0.0044138700000000, 0.0101441700000000, 0.0018983000000000 ] - [ -0.0003939800000000, -0.0026548700000000, -0.0002992800000000 ] - [ 0.0004052700000000, 0.0003721600000000, -0.0003402100000000 ] - [ 0.0005755600000000, -0.0004314700000000, -0.0001747300000000 ] - [ -0.0000084900000000, -0.0004191800000000, -0.0003374800000000 ] - [ 0.0000014000000000, -0.0000328500000000, -0.0020247300000000 ] - [ 0.0000610400000000, 0.0003062100000000, 0.0019518700000000 ] - [ -0.0000361900000000, -0.0008543300000000, 0.0000426500000000 ] - [ 0.0001542900000000, 0.0002321500000000, 0.0002340800000000 ] - [ 0.0003102900000000, -0.0008848300000000, -0.0002525800000000 ] - [ -0.0000387700000000, -0.0010847700000000, -0.0000731700000000 ] - [ -0.0000253100000000, 0.0013150600000000, 0.0005696300000000 ] - [ -0.0000017700000000, -0.0008800200000000, -0.0002329500000000 ] - [ -0.0004533400000000, -0.0009883100000000, 0.0006521000000000 ] - [ -0.0006950400000000, 0.0009586000000000, 0.0008698400000000 ] - [ 0.0011741700000000, -0.0001274800000000, -0.0007702700000000 ] - [ 0.0001526500000000, -0.0007717900000000, -0.0000640200000000 ] - [ -0.0003333400000000, 0.0002784200000000, 0.0000146000000000 ] - [ -0.0003036400000000, -0.0001488000000000, -0.0001229500000000 ] - [ -0.0001339400000000, -0.0002896700000000, 0.0002064300000000 ] - [ -0.0008667600000000, 0.0005507500000000, -0.0015007300000000 ] - [ 0.0012632300000000, 0.0006100600000000, 0.0021716500000000 ] - [ -0.0000293900000000, -0.0007792300000000, 0.0004451400000000 ] - [ 0.0004872100000000, 0.0028660800000000, -0.0001713400000000 ] - [ -0.0011249400000000, -0.0012372100000000, 0.0004492400000000 ] - [ -0.0001333900000000, -0.0002051500000000, -0.0000601000000000 ] - [ -0.0001493400000000, 0.0009483000000000, -0.0000281200000000 ] - [ -0.0000471100000000, -0.0002807600000000, 0.0000475200000000 ] - [ 0.0000669300000000, -0.0001303600000000, 0.0000824700000000 ] - [ 0.0019452300000000, 0.0004451800000000, 0.0006522300000000 ] - [ -0.0017115500000000, 0.0005532400000000, -0.0014761700000000 ] - [ -0.0000967800000000, -0.0011787600000000, -0.0005900300000000 ] - [ 0.0003773300000000, 0.0007506200000000, -0.0003044900000000 ] - [ 0.0004522500000000, -0.0002826700000000, -0.0001989100000000 ] - [ 0.0001955200000000, -0.0001393500000000, -0.0005050500000000 ] - [ 0.0005750400000000, 0.0007533800000000, -0.0003245400000000 ] - [ -0.0001527400000000, 0.0002557600000000, 0.0003078900000000 ] - [ 0.0001473500000000, -0.0005503600000000, -0.0000268700000000 ] - [ 0.0001064600000000, 0.0004263400000000, 0.0002552600000000 ] - [ -0.0000537400000000, 0.0012049400000000, -0.0003611700000000 ] - [ 0.0001330100000000, 0.0000847100000000, 0.0000468000000000 ] - [ 0.0004489700000000, 0.0063333500000000, 0.0053445100000000 ] - [ -0.0003763500000000, -0.0012273900000000, -0.0008899100000000 ] - [ 0.0008317900000000, -0.0022046600000000, 0.0033590700000000 ] - [ -0.0028542400000000, 0.0077171200000000, 0.0013700300000000 ] - [ 0.0056854900000000, 0.0088678600000000, -0.0019383400000000 ] - [ 0.0003061500000000, -0.0015721800000000, -0.0000388300000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0046657700000000, 0.0707562300000000, -0.0035556500000000 ] - [ 0.0001727300000000, -0.0117317200000000, 0.0000904600000000 ] - [ 0.0001955400000000, -0.0118791600000000, 0.0001937900000000 ] - [ 0.0001238300000000, 0.0035611100000000, 0.0005238800000000 ] - [ -0.0001709700000000, -0.0019766200000000, 0.0007131800000000 ] - [ -0.0004798800000000, -0.0019840400000000, -0.0008824200000000 ] - [ -0.0036722300000000, -0.0003865400000000, 0.0051433100000000 ] - [ 0.0040228500000000, -0.0006033400000000, -0.0047936200000000 ] - [ 0.0001145500000000, -0.0017822200000000, -0.0001215600000000 ] - [ 0.0000988700000000, 0.0004327200000000, -0.0007214400000000 ] - [ 0.0000140100000000, 0.0004227200000000, 0.0007228400000000 ] - [ -0.0001938800000000, -0.0012372900000000, 0.0002444800000000 ] - [ 0.0003821100000000, 0.0043017500000000, 0.0004184700000000 ] - [ -0.0001550700000000, -0.0019711200000000, -0.0007201600000000 ] - [ -0.0003692200000000, -0.0018373700000000, 0.0003434400000000 ] - [ -0.0005462000000000, 0.0033482300000000, -0.0001923100000000 ] - [ 0.0000138600000000, -0.0016776800000000, 0.0010442800000000 ] - [ 0.0001516200000000, -0.0014740700000000, -0.0004495300000000 ] - [ 0.0034572800000000, 0.0012752700000000, 0.0043188600000000 ] - [ -0.0021729000000000, -0.0009317000000000, -0.0028533200000000 ] - [ 0.0004671300000000, -0.0016223300000000, 0.0003589700000000 ] - [ 0.0001346200000000, 0.0010629000000000, -0.0006187400000000 ] - [ -0.0003294700000000, 0.0004140200000000, 0.0008297600000000 ] - [ 0.0001907500000000, -0.0010502200000000, -0.0000173700000000 ] - [ -0.0003307700000000, -0.0007558600000000, -0.0028345800000000 ] - [ 0.0004434700000000, -0.0000797400000000, -0.0011654600000000 ] - [ -0.0003158600000000, 0.0002092900000000, 0.0002887900000000 ] - [ 0.0002780000000000, 0.0000996400000000, 0.0005809300000000 ] - [ -0.0002529000000000, 0.0000875100000000, 0.0005807400000000 ] - [ -0.0004446000000000, -0.0000658900000000, 0.0007626800000000 ] - [ -0.0057029600000000, -0.0014206000000000, -0.0049250600000000 ] - [ 0.0070669400000000, -0.0024899500000000, 0.0069294000000000 ] - [ 0.0004844100000000, -0.0002552200000000, 0.0004884400000000 ] - [ -0.0014851700000000, 0.0002839500000000, -0.0013676000000000 ] - [ 0.0002120600000000, 0.0001565500000000, -0.0003071400000000 ] - [ -0.0002106900000000, -0.0001685200000000, -0.0009139100000000 ] - [ 0.0001002800000000, 0.0000632100000000, -0.0007673300000000 ] - [ 0.0007166400000000, -0.0000709100000000, -0.0009776000000000 ] - [ 0.0004581400000000, -0.0000761800000000, -0.0006084100000000 ] - [ -0.0004722600000000, 0.0000611900000000, 0.0005717800000000 ] - [ -0.0001200300000000, -0.0001210400000000, 0.0005920300000000 ] - [ 0.0000205100000000, -0.0001999800000000, 0.0007356400000000 ] - [ 0.0046239900000000, 0.0012009000000000, -0.0006026100000000 ] - [ -0.0026233700000000, -0.0019864900000000, 0.0011501700000000 ] - [ -0.0000306000000000, -0.0003660200000000, 0.0006091600000000 ] - [ -0.0008170200000000, -0.0014652000000000, -0.0071253800000000 ] - [ 0.0000953500000000, -0.0015437400000000, 0.0057129600000000 ] - [ -0.0008918800000000, -0.0003659500000000, -0.0007426900000000 ] - [ -0.0002546500000000, -0.0000871200000000, 0.0004291900000000 ] - [ -0.0002531700000000, 0.0003350300000000, 0.0002075100000000 ] - [ -0.0001204400000000, 0.0001156300000000, -0.0004138800000000 ] - [ 0.0014677800000000, -0.0008561900000000, 0.0028604300000000 ] - [ -0.0011229100000000, -0.0005064500000000, -0.0020614600000000 ] - [ 0.0000085000000000, 0.0009047100000000, 0.0003527600000000 ] - [ 0.0036332000000000, -0.0072313700000000, 0.0096090900000000 ] - [ -0.0003202000000000, 0.0007294200000000, -0.0005251300000000 ] - [ 0.0005317700000000, 0.0010975800000000, 0.0007853900000000 ] - [ 0.0004095600000000, -0.0014444000000000, -0.0003733400000000 ] - [ -0.0000661000000000, 0.0002810200000000, 0.0002896100000000 ] - [ -0.0000208600000000, 0.0003519100000000, -0.0001085400000000 ] - [ -0.0029920500000000, -0.0069233100000000, 0.0014840100000000 ] - [ 0.0033214700000000, -0.0099013400000000, -0.0026199800000000 ] - [ -0.0002525700000000, 0.0024321700000000, -0.0004070200000000 ] - [ 0.0002525600000000, -0.0005985500000000, -0.0003516600000000 ] - [ 0.0000952900000000, 0.0002106900000000, -0.0005376800000000 ] - [ 0.0006788900000000, 0.0001932400000000, -0.0003630000000000 ] - [ 0.0001339400000000, -0.0003533500000000, 0.0020528500000000 ] - [ 0.0000847500000000, -0.0007018700000000, -0.0019249900000000 ] - [ 0.0001665300000000, 0.0004666100000000, -0.0000249300000000 ] - [ 0.0000982200000000, -0.0013961500000000, -0.0001922000000000 ] - [ -0.0000427100000000, -0.0002700300000000, 0.0003052000000000 ] - [ 0.0002986200000000, -0.0000774600000000, 0.0001218800000000 ] - [ -0.0002065800000000, -0.0015474200000000, 0.0000710000000000 ] - [ -0.0002258700000000, 0.0006516200000000, 0.0008693600000000 ] - [ 0.0002229000000000, 0.0007537200000000, -0.0000150000000000 ] - [ 0.0012118600000000, -0.0008546100000000, -0.0008297500000000 ] - [ -0.0006500200000000, 0.0002341300000000, 0.0008193700000000 ] - [ 0.0003612000000000, 0.0008830500000000, 0.0001084400000000 ] - [ -0.0001680000000000, -0.0003946900000000, 0.0000345000000000 ] - [ -0.0002093700000000, 0.0000389400000000, 0.0001766000000000 ] - [ -0.0003814700000000, 0.0001782700000000, -0.0001569600000000 ] - [ 0.0011017000000000, -0.0003221000000000, 0.0021490300000000 ] - [ -0.0010326300000000, -0.0003777800000000, -0.0015344500000000 ] - [ 0.0002629600000000, 0.0010122000000000, 0.0001988300000000 ] - [ -0.0007585300000000, -0.0017112400000000, 0.0002209000000000 ] - [ 0.0008702700000000, 0.0023930300000000, -0.0004054500000000 ] - [ -0.0001281400000000, 0.0013610900000000, 0.0001069900000000 ] - [ 0.0000275400000000, -0.0005614300000000, 0.0000412900000000 ] - [ -0.0000836500000000, 0.0006718200000000, -0.0000319700000000 ] - [ -0.0001960700000000, 0.0005149200000000, -0.0000625500000000 ] - [ -0.0025934900000000, -0.0002450000000000, -0.0013753600000000 ] - [ 0.0010510100000000, -0.0003174900000000, 0.0007723300000000 ] - [ -0.0005735500000000, 0.0014037900000000, -0.0001220300000000 ] - [ 0.0002881100000000, -0.0005280600000000, -0.0003904600000000 ] - [ 0.0002187700000000, 0.0005099800000000, -0.0005083700000000 ] - [ 0.0004735900000000, 0.0003603600000000, -0.0002047400000000 ] - [ -0.0004515800000000, -0.0003734500000000, 0.0003418100000000 ] - [ 0.0002783600000000, 0.0001251200000000, -0.0002775100000000 ] - [ -0.0000164700000000, 0.0009400000000000, 0.0000467500000000 ] - [ 0.0001565800000000, 0.0007243800000000, -0.0002038900000000 ] - [ 0.0003177700000000, -0.0000358400000000, 0.0004113900000000 ] - [ 0.0001285600000000, 0.0010770100000000, 0.0000027200000000 ] - [ -0.0006475400000000, -0.0061168400000000, -0.0045519300000000 ] - [ 0.0001412000000000, 0.0014579700000000, 0.0015098900000000 ] - [ -0.0010743000000000, 0.0024428200000000, -0.0027515700000000 ] - [ 0.0036151000000000, -0.0081329600000000, -0.0015575300000000 ] - [ -0.0048513300000000, -0.0086090400000000, 0.0017228900000000 ] - [ 0.0001998500000000, 0.0014628200000000, 0.0000967600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0101342800000000, 0.0034573900000000, -0.0693790600000000 ] - [ 0.0002545500000000, -0.0002687000000000, -0.0029799700000000 ] - [ 0.0000077000000000, -0.0001276600000000, -0.0029806100000000 ] - [ 0.0017208500000000, 0.0004922300000000, 0.0046515700000000 ] - [ 0.0002006100000000, -0.0010121200000000, 0.0012947900000000 ] - [ 0.0003393400000000, 0.0006186000000000, 0.0013293100000000 ] - [ -0.0032489900000000, -0.0036706900000000, 0.0006150000000000 ] - [ -0.0043240500000000, 0.0039593200000000, 0.0014198900000000 ] - [ 0.0002278300000000, -0.0002781800000000, -0.0005736700000000 ] - [ -0.0004078000000000, -0.0007972700000000, 0.0014262200000000 ] - [ -0.0004105300000000, 0.0006510300000000, 0.0014242000000000 ] - [ -0.0001282300000000, -0.0003143700000000, 0.0009119400000000 ] - [ -0.0002695600000000, 0.0004776500000000, -0.0020512900000000 ] - [ -0.0001943900000000, -0.0006522200000000, -0.0014087400000000 ] - [ -0.0001779700000000, 0.0004127800000000, -0.0012379500000000 ] - [ -0.0006827400000000, 0.0001894900000000, 0.0020908700000000 ] - [ -0.0001314100000000, -0.0009177700000000, 0.0014067200000000 ] - [ -0.0005136900000000, 0.0005870800000000, 0.0011952800000000 ] - [ 0.0074321400000000, -0.0049710000000000, 0.0024718000000000 ] - [ 0.0036508000000000, 0.0040731200000000, -0.0001230600000000 ] - [ 0.0004486800000000, -0.0002122100000000, -0.0005203400000000 ] - [ 0.0000787700000000, -0.0005472400000000, 0.0021344800000000 ] - [ -0.0000549900000000, 0.0009044700000000, 0.0021342300000000 ] - [ -0.0000751200000000, 0.0000527900000000, 0.0009456000000000 ] - [ 0.0014770000000000, 0.0014838000000000, 0.0066739400000000 ] - [ 0.0006169900000000, 0.0002399300000000, -0.0006237700000000 ] - [ 0.0001351300000000, -0.0000916900000000, -0.0001702300000000 ] - [ -0.0022330600000000, -0.0005229700000000, 0.0020825000000000 ] - [ -0.0003418800000000, 0.0001571500000000, 0.0010599400000000 ] - [ -0.0005541200000000, 0.0000259300000000, 0.0009648700000000 ] - [ 0.0030252100000000, 0.0023136800000000, 0.0005341700000000 ] - [ 0.0066185900000000, -0.0038096900000000, -0.0004230300000000 ] - [ 0.0000763100000000, 0.0001147000000000, 0.0003506800000000 ] - [ -0.0002449800000000, 0.0002031600000000, -0.0003133400000000 ] - [ -0.0001451600000000, 0.0001198600000000, -0.0003556000000000 ] - [ -0.0003066500000000, 0.0000031400000000, -0.0007217200000000 ] - [ 0.0006332700000000, -0.0000130200000000, -0.0007364300000000 ] - [ 0.0005074700000000, -0.0000694600000000, -0.0008448600000000 ] - [ 0.0006631500000000, -0.0000458400000000, -0.0007919600000000 ] - [ -0.0001094300000000, -0.0004018700000000, 0.0016423900000000 ] - [ -0.0003953100000000, -0.0001173900000000, 0.0009454500000000 ] - [ -0.0001378800000000, -0.0001460800000000, 0.0010775300000000 ] - [ -0.0040580200000000, 0.0006544300000000, 0.0001678000000000 ] - [ -0.0021413700000000, -0.0015771200000000, 0.0004670400000000 ] - [ -0.0000310100000000, -0.0000501900000000, 0.0003987400000000 ] - [ -0.0006737800000000, 0.0035625600000000, 0.0040901600000000 ] - [ -0.0035970300000000, -0.0043544300000000, 0.0057399900000000 ] - [ -0.0003461300000000, -0.0000239300000000, -0.0007214200000000 ] - [ 0.0000014700000000, 0.0001666200000000, -0.0017408100000000 ] - [ -0.0003026800000000, 0.0000293500000000, -0.0000683700000000 ] - [ -0.0003061400000000, 0.0002183900000000, -0.0003094400000000 ] - [ -0.0000930000000000, -0.0004531200000000, -0.0016556100000000 ] - [ -0.0004206900000000, 0.0001472100000000, -0.0017281700000000 ] - [ 0.0002605400000000, -0.0000503500000000, -0.0001382600000000 ] - [ 0.0056739800000000, -0.0054249100000000, 0.0146500500000000 ] - [ -0.0001581300000000, -0.0003170200000000, 0.0001891600000000 ] - [ -0.0006804200000000, -0.0022043600000000, -0.0002624300000000 ] - [ 0.0002365200000000, -0.0008870200000000, -0.0034607200000000 ] - [ -0.0000247000000000, -0.0008725300000000, -0.0004043000000000 ] - [ -0.0000867100000000, 0.0001291200000000, -0.0001730700000000 ] - [ 0.0005897400000000, 0.0011340800000000, 0.0047958600000000 ] - [ 0.0016055700000000, -0.0018630000000000, 0.0049521600000000 ] - [ -0.0003401400000000, -0.0000507200000000, 0.0002742800000000 ] - [ 0.0013674300000000, -0.0002596000000000, -0.0036312300000000 ] - [ 0.0003284300000000, -0.0001993800000000, -0.0012715200000000 ] - [ 0.0003649100000000, 0.0000247800000000, -0.0013231800000000 ] - [ 0.0000321100000000, -0.0005539200000000, 0.0001697500000000 ] - [ 0.0003376700000000, 0.0000064600000000, 0.0001461800000000 ] - [ 0.0000478100000000, -0.0001123600000000, 0.0001053900000000 ] - [ 0.0005963000000000, 0.0001473700000000, 0.0004375000000000 ] - [ 0.0002426400000000, -0.0008328600000000, -0.0003651500000000 ] - [ 0.0000166300000000, -0.0003098300000000, -0.0000507200000000 ] - [ 0.0006371200000000, -0.0002056600000000, 0.0011294500000000 ] - [ 0.0004115200000000, -0.0007997900000000, 0.0009722500000000 ] - [ 0.0004256200000000, 0.0005649900000000, 0.0010949600000000 ] - [ -0.0004713400000000, -0.0001242700000000, 0.0002051400000000 ] - [ -0.0010972500000000, 0.0003969600000000, 0.0006353900000000 ] - [ 0.0002003500000000, 0.0000706800000000, 0.0000866100000000 ] - [ -0.0007008600000000, 0.0000950800000000, -0.0003681900000000 ] - [ -0.0003216300000000, -0.0001596500000000, -0.0000310200000000 ] - [ -0.0002962400000000, 0.0000279700000000, -0.0000690500000000 ] - [ 0.0002851500000000, -0.0000723600000000, -0.0007602600000000 ] - [ 0.0001322200000000, 0.0000723900000000, -0.0011060900000000 ] - [ 0.0003692200000000, 0.0002099900000000, -0.0001612300000000 ] - [ 0.0004970600000000, 0.0009169800000000, -0.0002206000000000 ] - [ 0.0005377100000000, 0.0018291100000000, -0.0003342300000000 ] - [ -0.0001006300000000, 0.0005511000000000, 0.0000532900000000 ] - [ -0.0004492300000000, -0.0000486600000000, -0.0004522000000000 ] - [ -0.0002580100000000, -0.0000192600000000, -0.0003703000000000 ] - [ -0.0004032000000000, 0.0007465000000000, -0.0004623800000000 ] - [ -0.0007132500000000, 0.0000334100000000, 0.0028956200000000 ] - [ -0.0003460600000000, -0.0002689800000000, 0.0024216800000000 ] - [ -0.0004390300000000, 0.0002309900000000, 0.0003656300000000 ] - [ 0.0005284800000000, 0.0001100200000000, -0.0020038400000000 ] - [ 0.0002968900000000, 0.0000652700000000, -0.0012367400000000 ] - [ 0.0003665700000000, 0.0002548900000000, -0.0013002800000000 ] - [ 0.0010330700000000, -0.0008773700000000, -0.0002437600000000 ] - [ 0.0011476600000000, 0.0005212000000000, -0.0002776500000000 ] - [ 0.0001142200000000, 0.0000720600000000, 0.0000884500000000 ] - [ 0.0001054500000000, 0.0009954800000000, -0.0004345400000000 ] - [ -0.0004914700000000, -0.0001563600000000, -0.0005720000000000 ] - [ 0.0000727500000000, 0.0005031100000000, -0.0000469900000000 ] - [ 0.0049418900000000, 0.0045728400000000, 0.0174082300000000 ] - [ 0.0001939400000000, -0.0006290000000000, 0.0007860300000000 ] - [ -0.0002623900000000, 0.0027222500000000, -0.0001744300000000 ] - [ -0.0026394300000000, 0.0056046200000000, 0.0041212000000000 ] - [ -0.0047708000000000, -0.0052398100000000, 0.0044001200000000 ] - [ 0.0001299400000000, 0.0000596700000000, 0.0001342900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0097698500000000, -0.0044518600000000, 0.0692480500000000 ] - [ -0.0002288900000000, -0.0000108900000000, 0.0031006900000000 ] - [ 0.0000206100000000, -0.0000766800000000, 0.0031005400000000 ] - [ -0.0020943700000000, -0.0006555900000000, -0.0044905200000000 ] - [ -0.0005515000000000, 0.0008624800000000, -0.0011012500000000 ] - [ -0.0006894000000000, -0.0007713900000000, -0.0011309200000000 ] - [ 0.0035950600000000, 0.0035063500000000, -0.0004625900000000 ] - [ 0.0046453100000000, -0.0040973200000000, -0.0012496800000000 ] - [ 0.0001225900000000, 0.0001241100000000, 0.0007598000000000 ] - [ 0.0003735500000000, 0.0005333500000000, -0.0012957900000000 ] - [ 0.0003774600000000, -0.0009068200000000, -0.0012979700000000 ] - [ 0.0000977900000000, 0.0000544500000000, -0.0007868700000000 ] - [ 0.0003058600000000, -0.0002270600000000, 0.0021661700000000 ] - [ 0.0002256500000000, 0.0009145300000000, 0.0015268700000000 ] - [ 0.0002121500000000, -0.0001447500000000, 0.0013543300000000 ] - [ 0.0003450400000000, -0.0000402600000000, -0.0018947300000000 ] - [ -0.0002127200000000, 0.0010772800000000, -0.0012108200000000 ] - [ 0.0001702600000000, -0.0004303700000000, -0.0009965000000000 ] - [ -0.0070326500000000, 0.0050762500000000, -0.0022964700000000 ] - [ -0.0032689100000000, -0.0038822700000000, 0.0003139200000000 ] - [ -0.0000996700000000, 0.0003702900000000, 0.0007078200000000 ] - [ -0.0001076000000000, 0.0008030100000000, -0.0020079300000000 ] - [ 0.0000262000000000, -0.0006412000000000, -0.0020103300000000 ] - [ 0.0000446700000000, 0.0002088100000000, -0.0008195100000000 ] - [ -0.0005650100000000, -0.0013632300000000, -0.0082097600000000 ] - [ 0.0002195900000000, -0.0001544400000000, -0.0010065300000000 ] - [ 0.0006965500000000, 0.0001737400000000, -0.0014639700000000 ] - [ 0.0018954700000000, 0.0007034800000000, -0.0008016800000000 ] - [ 0.0000184000000000, 0.0000287800000000, 0.0002132600000000 ] - [ 0.0002340600000000, 0.0001612900000000, 0.0003048600000000 ] - [ -0.0026982900000000, -0.0021369100000000, 0.0007885200000000 ] - [ -0.0063459400000000, 0.0040126800000000, 0.0017093500000000 ] - [ 0.0002351700000000, 0.0000687200000000, 0.0009263900000000 ] - [ -0.0005896400000000, -0.0001165400000000, -0.0013133700000000 ] - [ -0.0006936100000000, -0.0000314400000000, -0.0012758500000000 ] - [ -0.0005299900000000, 0.0000840000000000, -0.0009075700000000 ] - [ 0.0002118600000000, -0.0000675000000000, -0.0009012600000000 ] - [ 0.0003298500000000, -0.0000083800000000, -0.0007848500000000 ] - [ 0.0001804400000000, -0.0000339100000000, -0.0008466100000000 ] - [ -0.0002137400000000, 0.0002094300000000, -0.0003629000000000 ] - [ 0.0000653400000000, -0.0000734300000000, 0.0003328500000000 ] - [ -0.0001839100000000, -0.0000467400000000, 0.0001926700000000 ] - [ 0.0043765500000000, -0.0008588100000000, 0.0011276500000000 ] - [ 0.0024491600000000, 0.0014027500000000, 0.0008136300000000 ] - [ 0.0003408700000000, -0.0001389800000000, 0.0008750500000000 ] - [ -0.0001501400000000, -0.0036904900000000, -0.0057490900000000 ] - [ 0.0027843000000000, 0.0043479800000000, -0.0074629200000000 ] - [ -0.0004880800000000, -0.0000547300000000, -0.0009091300000000 ] - [ -0.0005164000000000, -0.0000546800000000, 0.0017925300000000 ] - [ -0.0002158500000000, 0.0000797500000000, 0.0001270800000000 ] - [ -0.0001978100000000, -0.0001015900000000, 0.0003595200000000 ] - [ 0.0003159900000000, 0.0002286600000000, 0.0022779300000000 ] - [ 0.0006513200000000, -0.0003818600000000, 0.0023601100000000 ] - [ -0.0000332400000000, -0.0001828000000000, 0.0007638300000000 ] - [ -0.0062440600000000, 0.0046919200000000, -0.0152962600000000 ] - [ -0.0001027300000000, -0.0008463900000000, -0.0001428800000000 ] - [ 0.0004226400000000, 0.0010533900000000, 0.0003074400000000 ] - [ -0.0003641100000000, 0.0004867000000000, 0.0034209700000000 ] - [ -0.0001125200000000, 0.0004766600000000, 0.0004217200000000 ] - [ -0.0000325600000000, -0.0005143300000000, 0.0001879700000000 ] - [ -0.0013028500000000, -0.0014132800000000, -0.0054683000000000 ] - [ -0.0022624100000000, 0.0016431600000000, -0.0056322400000000 ] - [ -0.0003303700000000, -0.0001770200000000, -0.0009776600000000 ] - [ -0.0006935400000000, 0.0000352800000000, 0.0029101800000000 ] - [ 0.0003418600000000, -0.0000264300000000, 0.0005534200000000 ] - [ 0.0003026200000000, -0.0002478700000000, 0.0006172400000000 ] - [ 0.0000965600000000, 0.0001687000000000, -0.0001718100000000 ] - [ -0.0001966600000000, -0.0004010600000000, -0.0001383500000000 ] - [ 0.0000779600000000, -0.0002753500000000, -0.0000926000000000 ] - [ -0.0003432200000000, -0.0012953400000000, -0.0003847200000000 ] - [ 0.0000244200000000, -0.0003199600000000, 0.0004167000000000 ] - [ 0.0002385100000000, -0.0008473000000000, 0.0000986400000000 ] - [ -0.0008692000000000, -0.0000240400000000, -0.0004737100000000 ] - [ -0.0006399600000000, 0.0005632700000000, -0.0003290400000000 ] - [ -0.0006548000000000, -0.0007958700000000, -0.0004485000000000 ] - [ 0.0009728700000000, 0.0002375400000000, -0.0001544300000000 ] - [ 0.0016173900000000, -0.0002857000000000, -0.0005738500000000 ] - [ 0.0003048000000000, 0.0000393800000000, -0.0000401200000000 ] - [ 0.0001880400000000, -0.0002054700000000, 0.0004167700000000 ] - [ -0.0001931000000000, 0.0000472700000000, 0.0000835200000000 ] - [ -0.0002125000000000, -0.0001410800000000, 0.0001238800000000 ] - [ -0.0000601800000000, 0.0003044100000000, 0.0013837000000000 ] - [ 0.0000952400000000, 0.0001589600000000, 0.0017362500000000 ] - [ -0.0001384200000000, 0.0000197500000000, 0.0007987300000000 ] - [ -0.0007590200000000, 0.0002464600000000, 0.0002682500000000 ] - [ -0.0007944600000000, -0.0006773900000000, 0.0003814600000000 ] - [ -0.0001582500000000, 0.0006005600000000, -0.0000069300000000 ] - [ 0.0003173500000000, 0.0004343500000000, 0.0004674200000000 ] - [ 0.0001247900000000, 0.0004035700000000, 0.0003862000000000 ] - [ 0.0002705400000000, -0.0003535900000000, 0.0004716200000000 ] - [ 0.0000627500000000, 0.0001814400000000, -0.0035949300000000 ] - [ -0.0003251400000000, 0.0004968100000000, -0.0031235700000000 ] - [ -0.0002276800000000, -0.0000111600000000, -0.0010728300000000 ] - [ 0.0001400500000000, 0.0001153100000000, 0.0012862100000000 ] - [ 0.0003739600000000, 0.0001572900000000, 0.0005208500000000 ] - [ 0.0002983900000000, -0.0000304100000000, 0.0005898200000000 ] - [ -0.0009046100000000, 0.0012811500000000, 0.0002662200000000 ] - [ -0.0010203800000000, -0.0001333900000000, 0.0003031600000000 ] - [ 0.0000240700000000, 0.0003182400000000, -0.0000728800000000 ] - [ 0.0001499500000000, 0.0001626200000000, 0.0004790700000000 ] - [ 0.0007391600000000, 0.0013021800000000, 0.0006102900000000 ] - [ 0.0001947500000000, 0.0006521400000000, 0.0000990700000000 ] - [ -0.0047539000000000, -0.0040360600000000, -0.0157427300000000 ] - [ -0.0004179000000000, 0.0008523800000000, -0.0001492100000000 ] - [ 0.0000318300000000, -0.0024763900000000, 0.0008326400000000 ] - [ 0.0032846100000000, -0.0058901400000000, -0.0040955700000000 ] - [ 0.0053998600000000, 0.0052665100000000, -0.0043697700000000 ] - [ 0.0003899800000000, -0.0001716000000000, -0.0000825600000000 ]- atom: 4 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007921100000000, -0.0004263100000000, 0.0019715400000000 ] - [ -0.0004048300000000, 0.0001765000000000, 0.0005773100000000 ] - [ -0.0004581100000000, -0.0001336400000000, 0.0004381100000000 ] - [ -0.0445248600000000, -0.0025180800000000, -0.0094409600000000 ] - [ -0.0026842400000000, 0.0001263700000000, 0.0001097300000000 ] - [ -0.0026817300000000, 0.0002385900000000, 0.0003651700000000 ] - [ 0.0002238700000000, 0.0001743300000000, -0.0000439600000000 ] - [ 0.0002227400000000, -0.0003732900000000, 0.0001782500000000 ] - [ 0.0001238000000000, -0.0001340500000000, 0.0001705900000000 ] - [ 0.0029410100000000, 0.0037136800000000, 0.0045334000000000 ] - [ 0.0026665900000000, -0.0039589900000000, 0.0034741300000000 ] - [ -0.0000034400000000, -0.0001872300000000, 0.0000093800000000 ] - [ 0.0008928000000000, -0.0002406700000000, -0.0004507200000000 ] - [ 0.0002795900000000, 0.0003166200000000, 0.0001021700000000 ] - [ 0.0005750000000000, 0.0004542100000000, -0.0002799000000000 ] - [ 0.0040176600000000, -0.0002827500000000, -0.0002174200000000 ] - [ 0.0005114100000000, 0.0002647600000000, -0.0001844900000000 ] - [ 0.0015769200000000, 0.0004535700000000, -0.0000691100000000 ] - [ 0.0002215500000000, 0.0001925000000000, 0.0003974700000000 ] - [ 0.0001003700000000, -0.0000528700000000, 0.0006109200000000 ] - [ 0.0002153600000000, -0.0000193300000000, 0.0001816000000000 ] - [ 0.0040997100000000, -0.0031761600000000, -0.0071964500000000 ] - [ 0.0017195100000000, 0.0024896300000000, -0.0034088900000000 ] - [ 0.0000137300000000, -0.0001606300000000, -0.0002115900000000 ] - [ 0.0000425500000000, -0.0001626200000000, -0.0010587100000000 ] - [ 0.0003400600000000, 0.0000380500000000, -0.0008446900000000 ] - [ 0.0001101400000000, -0.0000076500000000, -0.0008399700000000 ] - [ -0.0009327100000000, -0.0002384000000000, 0.0029406800000000 ] - [ -0.0004181500000000, 0.0000266500000000, 0.0006798500000000 ] - [ -0.0004452100000000, 0.0000614700000000, 0.0008381000000000 ] - [ -0.0027850100000000, 0.0015911700000000, -0.0015664600000000 ] - [ -0.0034982400000000, 0.0002808000000000, -0.0014859800000000 ] - [ 0.0000153200000000, 0.0000954900000000, 0.0006488600000000 ] - [ 0.0042192300000000, 0.0014882400000000, -0.0045298100000000 ] - [ 0.0012842300000000, -0.0017192600000000, -0.0019469600000000 ] - [ -0.0004760500000000, 0.0001853800000000, -0.0008747700000000 ] - [ 0.0008081000000000, -0.0001726300000000, -0.0005382500000000 ] - [ 0.0006118700000000, -0.0000917900000000, -0.0007115400000000 ] - [ 0.0004593700000000, -0.0000614600000000, -0.0007612500000000 ] - [ 0.0002349300000000, -0.0001956300000000, 0.0001330500000000 ] - [ 0.0000932200000000, -0.0001038000000000, 0.0004845400000000 ] - [ 0.0001937400000000, -0.0002105300000000, 0.0005682600000000 ] - [ 0.0018914600000000, 0.0007924800000000, 0.0010100800000000 ] - [ 0.0014525200000000, 0.0006409600000000, 0.0006928100000000 ] - [ 0.0003446200000000, -0.0001513000000000, 0.0006715100000000 ] - [ 0.0039306500000000, -0.0040039100000000, 0.0046753900000000 ] - [ 0.0056860700000000, 0.0039727600000000, 0.0050925700000000 ] - [ -0.0003609600000000, -0.0000496500000000, -0.0007086700000000 ] - [ 0.0002618700000000, -0.0000840400000000, 0.0021327900000000 ] - [ 0.0000056700000000, -0.0000850900000000, 0.0002653500000000 ] - [ 0.0001780300000000, 0.0003552000000000, 0.0003643800000000 ] - [ 0.0076663000000000, -0.0058474900000000, -0.0012985900000000 ] - [ 0.0072234800000000, 0.0046713300000000, -0.0017479100000000 ] - [ 0.0002120700000000, -0.0001625300000000, 0.0002328000000000 ] - [ 0.0026387500000000, 0.0019462500000000, 0.0056039100000000 ] - [ -0.0000369600000000, -0.0007674100000000, 0.0000136700000000 ] - [ 0.0007957600000000, -0.0003477900000000, -0.0007300800000000 ] - [ 0.0001564100000000, -0.0001525900000000, -0.0008732600000000 ] - [ -0.0000259900000000, -0.0001591200000000, -0.0000147700000000 ] - [ 0.0001210900000000, -0.0002217800000000, -0.0000080100000000 ] - [ 0.0006592200000000, 0.0000446200000000, 0.0008148300000000 ] - [ 0.0004283400000000, -0.0001243600000000, 0.0005596700000000 ] - [ -0.0002492400000000, -0.0001666800000000, -0.0004585600000000 ] - [ 0.0035280600000000, 0.0001503200000000, 0.0043653100000000 ] - [ 0.0008235200000000, 0.0004113400000000, -0.0004039800000000 ] - [ 0.0008826300000000, -0.0008025000000000, -0.0005911800000000 ] - [ 0.0032859300000000, 0.0047288600000000, -0.0010818100000000 ] - [ 0.0051172800000000, -0.0047096000000000, -0.0014521100000000 ] - [ 0.0002366200000000, -0.0001153000000000, -0.0001886900000000 ] - [ 0.0001881800000000, -0.0002778700000000, -0.0002749500000000 ] - [ 0.0002785500000000, -0.0000863300000000, -0.0003104400000000 ] - [ 0.0001881500000000, -0.0005292400000000, 0.0000311400000000 ] - [ -0.0002372200000000, -0.0001038500000000, 0.0002555200000000 ] - [ -0.0002103000000000, -0.0000052600000000, 0.0001764000000000 ] - [ -0.0002020300000000, -0.0002311600000000, 0.0004005900000000 ] - [ 0.0006601100000000, -0.0008359100000000, 0.0004560800000000 ] - [ 0.0012599400000000, -0.0002636300000000, -0.0004303300000000 ] - [ 0.0002456600000000, -0.0001059800000000, 0.0000523900000000 ] - [ -0.0008837000000000, 0.0000391100000000, -0.0005735700000000 ] - [ -0.0005878900000000, 0.0002917500000000, -0.0002431700000000 ] - [ -0.0006317300000000, -0.0003765800000000, -0.0003541700000000 ] - [ -0.0042680600000000, -0.0025220100000000, 0.0011131400000000 ] - [ -0.0009454900000000, 0.0011697100000000, 0.0011875000000000 ] - [ 0.0000043400000000, -0.0000925200000000, 0.0005199300000000 ] - [ -0.0015990900000000, 0.0004612000000000, 0.0007110400000000 ] - [ -0.0013455900000000, 0.0004974400000000, 0.0007338500000000 ] - [ -0.0002025600000000, 0.0003313300000000, 0.0000421800000000 ] - [ -0.0003343500000000, 0.0002585600000000, 0.0000813100000000 ] - [ -0.0001653100000000, 0.0002055700000000, 0.0000062100000000 ] - [ -0.0001235300000000, 0.0001692100000000, 0.0000679600000000 ] - [ -0.0010410700000000, 0.0000883700000000, -0.0011547400000000 ] - [ -0.0009984900000000, 0.0001533800000000, -0.0013411600000000 ] - [ -0.0004104500000000, 0.0000326000000000, -0.0004057400000000 ] - [ -0.0010063000000000, -0.0002875100000000, 0.0007599000000000 ] - [ -0.0000630900000000, -0.0001693600000000, -0.0000921900000000 ] - [ -0.0004574000000000, 0.0007174100000000, -0.0002716500000000 ] - [ -0.0013649900000000, 0.0010170600000000, -0.0002620400000000 ] - [ -0.0005939700000000, 0.0000738300000000, 0.0004210500000000 ] - [ -0.0001317500000000, 0.0003729700000000, 0.0000570100000000 ] - [ -0.0001046700000000, 0.0011203600000000, 0.0006876300000000 ] - [ 0.0002669400000000, 0.0010125900000000, 0.0001454600000000 ] - [ 0.0000500900000000, 0.0006726600000000, 0.0000273800000000 ] - [ 0.0001939100000000, 0.0001603700000000, -0.0001756700000000 ] - [ -0.0000865700000000, 0.0001042000000000, 0.0001277500000000 ] - [ -0.0000523100000000, 0.0001241700000000, 0.0002822400000000 ] - [ -0.0007369800000000, -0.0001999100000000, -0.0010146300000000 ] - [ -0.0003569100000000, -0.0003668700000000, -0.0011356200000000 ] - [ 0.0002430400000000, -0.0001230700000000, 0.0000077000000000 ]- atom: 4 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008162400000000, 0.0001640100000000, -0.0018424300000000 ] - [ 0.0004344700000000, -0.0004363300000000, -0.0004517800000000 ] - [ 0.0004882500000000, -0.0001280600000000, -0.0003135300000000 ] - [ 0.0438265100000000, 0.0023399200000000, 0.0095054400000000 ] - [ 0.0023329300000000, -0.0003170200000000, 0.0000773300000000 ] - [ 0.0023351800000000, -0.0003578000000000, -0.0001768800000000 ] - [ 0.0001286900000000, -0.0003282100000000, 0.0002380400000000 ] - [ 0.0001283800000000, 0.0002176700000000, 0.0000155600000000 ] - [ 0.0002257400000000, -0.0000235400000000, 0.0000217900000000 ] - [ -0.0029622700000000, -0.0039932800000000, -0.0044377800000000 ] - [ -0.0026847700000000, 0.0037162200000000, -0.0033725600000000 ] - [ -0.0000258200000000, -0.0000742700000000, 0.0001137100000000 ] - [ -0.0008592200000000, 0.0005049400000000, 0.0005763200000000 ] - [ -0.0002473900000000, -0.0000570700000000, 0.0000206300000000 ] - [ -0.0005425700000000, -0.0001975500000000, 0.0004050100000000 ] - [ -0.0043627000000000, 0.0004499400000000, 0.0004098000000000 ] - [ -0.0008584300000000, -0.0001062400000000, 0.0003757900000000 ] - [ -0.0019282400000000, -0.0003083400000000, 0.0002598900000000 ] - [ 0.0001237200000000, -0.0000360600000000, -0.0002026200000000 ] - [ 0.0002464700000000, 0.0002084200000000, -0.0004158000000000 ] - [ 0.0001332700000000, 0.0001742600000000, 0.0000122600000000 ] - [ -0.0041326600000000, 0.0034100000000000, 0.0072687800000000 ] - [ -0.0017474200000000, -0.0022098600000000, 0.0035090900000000 ] - [ -0.0000453400000000, 0.0004212300000000, 0.0003355600000000 ] - [ 0.0007971600000000, 0.0002482700000000, -0.0005811300000000 ] - [ 0.0004878900000000, 0.0000430000000000, -0.0007830800000000 ] - [ 0.0007227400000000, 0.0000928900000000, -0.0007987000000000 ] - [ 0.0006093300000000, 0.0004151000000000, -0.0016444700000000 ] - [ 0.0000988700000000, 0.0001597500000000, 0.0005884400000000 ] - [ 0.0001235000000000, 0.0001258100000000, 0.0004290500000000 ] - [ 0.0031085600000000, -0.0014005100000000, 0.0028148700000000 ] - [ 0.0038266600000000, -0.0001055300000000, 0.0027516300000000 ] - [ 0.0002942600000000, 0.0000877100000000, 0.0006222200000000 ] - [ -0.0050919000000000, -0.0014459100000000, 0.0029501500000000 ] - [ -0.0021119400000000, 0.0018154000000000, 0.0003243500000000 ] - [ -0.0003587300000000, -0.0000983200000000, -0.0007531500000000 ] - [ 0.0000432600000000, 0.0000876100000000, -0.0010991400000000 ] - [ 0.0002209500000000, 0.0000154700000000, -0.0009115100000000 ] - [ 0.0003849600000000, -0.0000203100000000, -0.0008771400000000 ] - [ -0.0005635100000000, 0.0000070700000000, 0.0011361700000000 ] - [ -0.0004144400000000, -0.0000900300000000, 0.0007881700000000 ] - [ -0.0005171600000000, 0.0000186300000000, 0.0006988200000000 ] - [ -0.0015757500000000, -0.0009806100000000, 0.0002751400000000 ] - [ -0.0011367000000000, -0.0008262500000000, 0.0005828700000000 ] - [ -0.0000378200000000, -0.0000407900000000, 0.0006027800000000 ] - [ -0.0047461700000000, 0.0038638500000000, -0.0062779600000000 ] - [ -0.0064903400000000, -0.0039923200000000, -0.0066839100000000 ] - [ -0.0004740300000000, -0.0000286100000000, -0.0009260800000000 ] - [ -0.0007553400000000, 0.0001989100000000, -0.0020775900000000 ] - [ -0.0005178800000000, 0.0001969100000000, -0.0002041400000000 ] - [ -0.0006756600000000, -0.0002381700000000, -0.0003099000000000 ] - [ -0.0071774600000000, 0.0052534300000000, 0.0019433200000000 ] - [ -0.0067408900000000, -0.0045694100000000, 0.0023909300000000 ] - [ 0.0000182900000000, -0.0000689400000000, 0.0003968300000000 ] - [ -0.0029561800000000, -0.0030815200000000, -0.0055178100000000 ] - [ -0.0002234800000000, -0.0003923200000000, 0.0000367100000000 ] - [ -0.0010518400000000, -0.0008054900000000, 0.0007799300000000 ] - [ -0.0002730900000000, -0.0002325100000000, 0.0008675500000000 ] - [ -0.0001107400000000, -0.0002316200000000, 0.0000270400000000 ] - [ -0.0002424200000000, -0.0001649500000000, 0.0000159000000000 ] - [ -0.0013252600000000, -0.0002696600000000, -0.0015252300000000 ] - [ -0.0010928400000000, -0.0001001900000000, -0.0012744900000000 ] - [ -0.0004145100000000, -0.0000564400000000, -0.0002428900000000 ] - [ -0.0028841800000000, -0.0003791800000000, -0.0051808800000000 ] - [ -0.0001585600000000, -0.0006304500000000, -0.0003119900000000 ] - [ -0.0002210600000000, 0.0005752700000000, -0.0001127700000000 ] - [ -0.0032153500000000, -0.0052792800000000, 0.0011856300000000 ] - [ -0.0050667400000000, 0.0045322900000000, 0.0015982500000000 ] - [ -0.0001021700000000, -0.0002764900000000, 0.0001965100000000 ] - [ 0.0000668200000000, -0.0008885600000000, 0.0003270100000000 ] - [ -0.0000164600000000, -0.0010662800000000, 0.0003661100000000 ] - [ 0.0000673600000000, -0.0006290100000000, 0.0000173800000000 ] - [ 0.0000097200000000, -0.0001278700000000, 0.0003716900000000 ] - [ -0.0000189200000000, -0.0002247100000000, 0.0004579000000000 ] - [ -0.0000289400000000, -0.0000004300000000, 0.0002363400000000 ] - [ -0.0001519600000000, 0.0009488400000000, -0.0004143100000000 ] - [ -0.0007479400000000, 0.0003705100000000, 0.0004779600000000 ] - [ 0.0002615300000000, 0.0002199600000000, 0.0000072300000000 ] - [ 0.0003700700000000, -0.0001528700000000, 0.0006416400000000 ] - [ 0.0000777800000000, -0.0004067800000000, 0.0003028800000000 ] - [ 0.0001296600000000, 0.0002637400000000, 0.0004121200000000 ] - [ 0.0045291400000000, 0.0027852400000000, -0.0004820100000000 ] - [ 0.0011801000000000, -0.0009574500000000, -0.0005610300000000 ] - [ 0.0002223600000000, 0.0003248600000000, 0.0001101500000000 ] - [ 0.0013365400000000, 0.0006970200000000, -0.0006642800000000 ] - [ 0.0010778200000000, 0.0006573900000000, -0.0006816100000000 ] - [ -0.0000620800000000, 0.0008288900000000, 0.0000079600000000 ] - [ 0.0001924600000000, 0.0001342800000000, -0.0000689800000000 ] - [ 0.0000318300000000, 0.0001853600000000, 0.0000060700000000 ] - [ -0.0000056200000000, 0.0002186000000000, -0.0000586700000000 ] - [ 0.0003737100000000, 0.0001346000000000, 0.0004403600000000 ] - [ 0.0003326900000000, 0.0000697200000000, 0.0006324400000000 ] - [ -0.0002560900000000, 0.0001921700000000, -0.0003034700000000 ] - [ 0.0016681300000000, 0.0005074800000000, -0.0014530100000000 ] - [ 0.0007320800000000, 0.0003922300000000, -0.0006153500000000 ] - [ 0.0011205000000000, -0.0004911000000000, -0.0004284900000000 ] - [ 0.0014822200000000, -0.0006148800000000, 0.0002634000000000 ] - [ 0.0007193200000000, 0.0003100600000000, -0.0004088900000000 ] - [ 0.0002751400000000, 0.0000219300000000, -0.0000463700000000 ] - [ 0.0003558700000000, 0.0000392500000000, -0.0006347600000000 ] - [ -0.0000095100000000, 0.0001428400000000, -0.0000962600000000 ] - [ 0.0002142200000000, 0.0004843100000000, 0.0000246700000000 ] - [ -0.0004210000000000, 0.0000735400000000, 0.0008144800000000 ] - [ -0.0001414000000000, 0.0001276700000000, 0.0005048100000000 ] - [ -0.0001793200000000, 0.0001074300000000, 0.0003591400000000 ] - [ 0.0012454900000000, 0.0000942800000000, 0.0010628700000000 ] - [ 0.0008578700000000, 0.0002511200000000, 0.0011787400000000 ] - [ 0.0002735100000000, 0.0000120500000000, 0.0000532900000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003975500000000, -0.0037607000000000, 0.0006354600000000 ] - [ 0.0000451100000000, 0.0017730200000000, 0.0007606800000000 ] - [ -0.0003016300000000, 0.0017665700000000, -0.0008718300000000 ] - [ -0.0027540100000000, -0.0707900900000000, -0.0098962000000000 ] - [ 0.0001242000000000, 0.0116956200000000, 0.0003109100000000 ] - [ 0.0000454700000000, 0.0115491700000000, 0.0004344400000000 ] - [ 0.0004707300000000, -0.0006567300000000, -0.0006448500000000 ] - [ -0.0000753100000000, -0.0006687400000000, 0.0009758500000000 ] - [ 0.0002288700000000, 0.0010959700000000, 0.0002821800000000 ] - [ 0.0032503800000000, 0.0004001300000000, 0.0040875900000000 ] - [ -0.0030560700000000, 0.0001709500000000, -0.0035249200000000 ] - [ 0.0001429200000000, 0.0015731700000000, -0.0001412500000000 ] - [ -0.0003682000000000, -0.0031387500000000, -0.0000499300000000 ] - [ 0.0001970400000000, 0.0018844700000000, 0.0010605000000000 ] - [ 0.0003281600000000, 0.0016837400000000, -0.0004452700000000 ] - [ 0.0001975600000000, -0.0040646300000000, 0.0003990800000000 ] - [ -0.0003582200000000, 0.0021570400000000, -0.0007900900000000 ] - [ -0.0005532800000000, 0.0020883300000000, 0.0002654800000000 ] - [ 0.0002866200000000, -0.0004511000000000, -0.0004120000000000 ] - [ 0.0000420100000000, -0.0005197200000000, 0.0010262100000000 ] - [ 0.0000780700000000, 0.0011819100000000, 0.0000197200000000 ] - [ -0.0041043100000000, -0.0010140200000000, 0.0050784900000000 ] - [ 0.0026622400000000, 0.0011243500000000, -0.0039313800000000 ] - [ -0.0002940800000000, 0.0018298500000000, 0.0003499100000000 ] - [ -0.0000106200000000, -0.0000011700000000, -0.0006603900000000 ] - [ 0.0006390700000000, 0.0001567500000000, -0.0008862100000000 ] - [ 0.0005072800000000, 0.0000165900000000, -0.0007468500000000 ] - [ -0.0018592300000000, -0.0002919700000000, 0.0006647600000000 ] - [ 0.0003605100000000, 0.0000955800000000, -0.0000093500000000 ] - [ -0.0003784300000000, 0.0001289300000000, 0.0011980600000000 ] - [ -0.0001591000000000, 0.0016168900000000, -0.0059329300000000 ] - [ 0.0004500600000000, 0.0018924900000000, 0.0074126100000000 ] - [ -0.0002432700000000, 0.0003925500000000, 0.0007237200000000 ] - [ 0.0040611800000000, -0.0013591100000000, -0.0020997000000000 ] - [ -0.0033176900000000, 0.0022375600000000, -0.0002414000000000 ] - [ -0.0006512900000000, 0.0003315700000000, -0.0008420300000000 ] - [ 0.0007546500000000, -0.0001850900000000, -0.0008026900000000 ] - [ 0.0000903500000000, 0.0000665200000000, -0.0008179000000000 ] - [ 0.0003050400000000, -0.0000110100000000, -0.0007128000000000 ] - [ -0.0000538400000000, -0.0001218000000000, 0.0005825500000000 ] - [ -0.0001619900000000, -0.0000676800000000, 0.0004758200000000 ] - [ -0.0003717300000000, -0.0000543500000000, 0.0008189100000000 ] - [ -0.0008871500000000, -0.0002887000000000, 0.0001716100000000 ] - [ 0.0008083600000000, -0.0002286400000000, 0.0011066400000000 ] - [ 0.0003187600000000, 0.0000907400000000, 0.0005404100000000 ] - [ -0.0063866100000000, 0.0016327600000000, -0.0064676800000000 ] - [ 0.0066642500000000, 0.0028162900000000, 0.0052424700000000 ] - [ -0.0000365900000000, 0.0003282000000000, -0.0009765800000000 ] - [ -0.0000299900000000, 0.0014898900000000, 0.0008177800000000 ] - [ -0.0002854500000000, -0.0004559800000000, 0.0000726400000000 ] - [ -0.0001922100000000, -0.0003743600000000, -0.0002736000000000 ] - [ -0.0029648600000000, 0.0077983900000000, 0.0027253900000000 ] - [ 0.0034473900000000, 0.0085873500000000, -0.0020447300000000 ] - [ 0.0002091000000000, -0.0026466100000000, 0.0002001300000000 ] - [ 0.0040232200000000, 0.0051774200000000, 0.0098263100000000 ] - [ -0.0003133900000000, -0.0018843100000000, -0.0004641000000000 ] - [ 0.0004839000000000, -0.0023730600000000, 0.0008313600000000 ] - [ 0.0002634100000000, 0.0000987200000000, -0.0003791900000000 ] - [ -0.0001476700000000, -0.0003038700000000, 0.0002879700000000 ] - [ -0.0000931200000000, -0.0004317800000000, -0.0002500800000000 ] - [ 0.0010255700000000, 0.0006034200000000, 0.0020934200000000 ] - [ -0.0016277500000000, 0.0002659100000000, -0.0028982000000000 ] - [ -0.0004299800000000, -0.0011259700000000, -0.0003601900000000 ] - [ 0.0000622500000000, 0.0042633500000000, -0.0038861300000000 ] - [ 0.0009204200000000, -0.0016772800000000, 0.0016265200000000 ] - [ -0.0000527100000000, -0.0018010600000000, -0.0020098800000000 ] - [ 0.0041817500000000, 0.0090885600000000, -0.0016858500000000 ] - [ -0.0061766300000000, 0.0089264900000000, 0.0021314000000000 ] - [ -0.0000091400000000, -0.0017480000000000, 0.0000240800000000 ] - [ 0.0002777700000000, 0.0001881000000000, -0.0000062800000000 ] - [ 0.0000674100000000, -0.0008562000000000, 0.0001733500000000 ] - [ 0.0000394400000000, -0.0010608700000000, -0.0000068900000000 ] - [ -0.0000383200000000, 0.0005493500000000, 0.0003939000000000 ] - [ -0.0003010300000000, -0.0003952400000000, -0.0000096700000000 ] - [ -0.0000383300000000, -0.0005011300000000, 0.0003361100000000 ] - [ -0.0002081700000000, 0.0005782100000000, 0.0003097200000000 ] - [ 0.0005821900000000, 0.0001400800000000, -0.0002524900000000 ] - [ 0.0001464600000000, -0.0006703500000000, 0.0000674000000000 ] - [ -0.0002878800000000, 0.0007154600000000, 0.0000082500000000 ] - [ -0.0001138800000000, -0.0003997500000000, 0.0000667000000000 ] - [ -0.0002802000000000, -0.0005526700000000, 0.0000060600000000 ] - [ -0.0021135400000000, 0.0005815100000000, -0.0006048000000000 ] - [ 0.0015011700000000, 0.0005469600000000, 0.0014965900000000 ] - [ -0.0001309300000000, -0.0011891600000000, 0.0005313600000000 ] - [ -0.0007381100000000, 0.0028503800000000, 0.0001894500000000 ] - [ 0.0008239800000000, -0.0012978600000000, -0.0004064500000000 ] - [ -0.0001181600000000, -0.0002141400000000, 0.0000941900000000 ] - [ -0.0001425900000000, 0.0005293100000000, -0.0000028500000000 ] - [ 0.0000480400000000, -0.0000530500000000, 0.0001578400000000 ] - [ -0.0001206400000000, 0.0001156000000000, -0.0001787200000000 ] - [ 0.0006439900000000, 0.0005364500000000, 0.0013872900000000 ] - [ -0.0014324400000000, 0.0006169400000000, -0.0023594800000000 ] - [ -0.0002061200000000, -0.0007850100000000, -0.0004700200000000 ] - [ 0.0003546800000000, 0.0013960500000000, 0.0000735000000000 ] - [ 0.0002355500000000, -0.0006010800000000, 0.0000010700000000 ] - [ 0.0005524500000000, -0.0006213600000000, -0.0008596200000000 ] - [ 0.0009773300000000, 0.0010999000000000, -0.0008737100000000 ] - [ -0.0008724400000000, 0.0000423800000000, 0.0008815900000000 ] - [ 0.0001781700000000, -0.0006527900000000, 0.0001246300000000 ] - [ 0.0002910200000000, 0.0003239700000000, -0.0001894600000000 ] - [ 0.0002349700000000, 0.0013258200000000, 0.0000920300000000 ] - [ 0.0001406000000000, 0.0000909600000000, -0.0000339400000000 ] - [ -0.0002398300000000, 0.0006016400000000, -0.0001086300000000 ] - [ -0.0003240000000000, -0.0002590500000000, 0.0002347900000000 ] - [ 0.0002612900000000, -0.0001498700000000, 0.0004310900000000 ] - [ 0.0002933800000000, 0.0001308700000000, 0.0019863000000000 ] - [ 0.0003127400000000, 0.0004211400000000, -0.0017684300000000 ] - [ 0.0003760900000000, -0.0007024300000000, -0.0000166900000000 ]- atom: 4 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003679800000000, 0.0035065200000000, -0.0005120900000000 ] - [ -0.0000100400000000, -0.0020354000000000, -0.0006298000000000 ] - [ 0.0003354300000000, -0.0020263600000000, 0.0010016100000000 ] - [ 0.0021052200000000, 0.0705906400000000, 0.0093054000000000 ] - [ -0.0004701500000000, -0.0117076400000000, -0.0001245100000000 ] - [ -0.0003968700000000, -0.0118546200000000, -0.0002508000000000 ] - [ -0.0001207100000000, 0.0005148600000000, 0.0008495400000000 ] - [ 0.0004270400000000, 0.0005030000000000, -0.0007727200000000 ] - [ 0.0001178900000000, -0.0012525400000000, -0.0000864000000000 ] - [ -0.0032774900000000, -0.0006171800000000, -0.0039686800000000 ] - [ 0.0030302900000000, -0.0004755800000000, 0.0036495200000000 ] - [ -0.0001783100000000, -0.0018341400000000, 0.0002596800000000 ] - [ 0.0004018400000000, 0.0033999200000000, 0.0001796200000000 ] - [ -0.0001670900000000, -0.0016253800000000, -0.0009343500000000 ] - [ -0.0002947700000000, -0.0014218900000000, 0.0005721100000000 ] - [ -0.0005353000000000, 0.0042184300000000, -0.0002149200000000 ] - [ 0.0000130100000000, -0.0020038100000000, 0.0009801100000000 ] - [ 0.0002083900000000, -0.0019287700000000, -0.0000781400000000 ] - [ 0.0000580300000000, 0.0006156300000000, 0.0006128000000000 ] - [ 0.0003040200000000, 0.0006648300000000, -0.0008242900000000 ] - [ 0.0002717000000000, -0.0010259900000000, 0.0001771400000000 ] - [ 0.0040691000000000, 0.0013247000000000, -0.0049679200000000 ] - [ -0.0026776400000000, -0.0008737700000000, 0.0040212000000000 ] - [ 0.0002696800000000, -0.0015687100000000, -0.0002321300000000 ] - [ 0.0008317000000000, 0.0000815600000000, -0.0009732300000000 ] - [ 0.0001820000000000, -0.0000776300000000, -0.0007418000000000 ] - [ 0.0003283700000000, 0.0000717600000000, -0.0008839500000000 ] - [ 0.0015069400000000, 0.0004561200000000, 0.0006458500000000 ] - [ -0.0006715700000000, 0.0000905600000000, 0.0012711700000000 ] - [ 0.0000654700000000, 0.0000589400000000, 0.0000604700000000 ] - [ 0.0004545100000000, -0.0014539900000000, 0.0072582600000000 ] - [ -0.0001225500000000, -0.0017081900000000, -0.0060831700000000 ] - [ 0.0005609900000000, -0.0002110100000000, 0.0005545300000000 ] - [ -0.0049169900000000, 0.0014452500000000, 0.0004525300000000 ] - [ 0.0024755100000000, -0.0021179700000000, -0.0013736100000000 ] - [ -0.0001942100000000, -0.0002409200000000, -0.0007957400000000 ] - [ 0.0000901700000000, 0.0001017900000000, -0.0008210800000000 ] - [ 0.0007344500000000, -0.0001409900000000, -0.0008028600000000 ] - [ 0.0005377300000000, -0.0000695500000000, -0.0009254500000000 ] - [ -0.0002693000000000, -0.0000679100000000, 0.0006926100000000 ] - [ -0.0001502800000000, -0.0001276000000000, 0.0007922200000000 ] - [ 0.0000440000000000, -0.0001343800000000, 0.0004475700000000 ] - [ 0.0012063400000000, 0.0001011300000000, 0.0011031000000000 ] - [ -0.0004941200000000, 0.0000459500000000, 0.0001636600000000 ] - [ -0.0000026000000000, -0.0002794300000000, 0.0007328800000000 ] - [ 0.0056246400000000, -0.0017291600000000, 0.0048658300000000 ] - [ -0.0074339100000000, -0.0028737100000000, -0.0068404800000000 ] - [ -0.0007949200000000, -0.0004078600000000, -0.0006583200000000 ] - [ -0.0004617500000000, -0.0013726700000000, -0.0007763200000000 ] - [ -0.0002321000000000, 0.0005684800000000, -0.0000093300000000 ] - [ -0.0003136900000000, 0.0004865700000000, 0.0003335300000000 ] - [ 0.0035736600000000, -0.0084377100000000, -0.0020937100000000 ] - [ -0.0028216000000000, -0.0083890100000000, 0.0026846800000000 ] - [ 0.0000002700000000, 0.0024151100000000, 0.0004260600000000 ] - [ -0.0041943500000000, -0.0063459000000000, -0.0095866200000000 ] - [ 0.0000504100000000, 0.0007153000000000, 0.0005048200000000 ] - [ -0.0007525200000000, 0.0012282500000000, -0.0008044100000000 ] - [ -0.0003770700000000, -0.0004783100000000, 0.0003716000000000 ] - [ 0.0000079400000000, -0.0000850300000000, -0.0002702000000000 ] - [ -0.0000348600000000, 0.0000411700000000, 0.0002616000000000 ] - [ -0.0016923800000000, -0.0008269800000000, -0.0028115400000000 ] - [ 0.0009591400000000, -0.0004882800000000, 0.0021872900000000 ] - [ -0.0002320700000000, 0.0009030500000000, -0.0003390300000000 ] - [ 0.0005936400000000, -0.0045170300000000, 0.0031313800000000 ] - [ -0.0002437400000000, 0.0014494800000000, -0.0023156300000000 ] - [ 0.0007264300000000, 0.0015839800000000, 0.0013321000000000 ] - [ -0.0043378900000000, -0.0098230500000000, 0.0019504100000000 ] - [ 0.0059704200000000, -0.0089343000000000, -0.0018686300000000 ] - [ 0.0001483900000000, 0.0013584900000000, -0.0000288700000000 ] - [ -0.0000208900000000, -0.0013498600000000, 0.0000524100000000 ] - [ 0.0001950900000000, -0.0002904800000000, -0.0001228600000000 ] - [ 0.0002181100000000, -0.0000992600000000, 0.0000557800000000 ] - [ -0.0001894500000000, -0.0007807000000000, 0.0002365000000000 ] - [ 0.0000702400000000, 0.0001672500000000, 0.0006462000000000 ] - [ -0.0001917000000000, 0.0002676900000000, 0.0002974800000000 ] - [ 0.0007226800000000, -0.0004734200000000, -0.0002547000000000 ] - [ -0.0000774900000000, -0.0000282700000000, 0.0003033400000000 ] - [ 0.0003554400000000, 0.0007859700000000, -0.0000132700000000 ] - [ -0.0002287400000000, -0.0008259700000000, 0.0000458800000000 ] - [ -0.0003953700000000, 0.0002884900000000, -0.0000123000000000 ] - [ -0.0002244000000000, 0.0004365800000000, 0.0000512100000000 ] - [ 0.0023240300000000, -0.0003743600000000, 0.0012508300000000 ] - [ -0.0012704000000000, -0.0003060200000000, -0.0008711700000000 ] - [ 0.0003642400000000, 0.0014198200000000, 0.0001078000000000 ] - [ 0.0004797400000000, -0.0016960200000000, -0.0001411300000000 ] - [ -0.0011004100000000, 0.0024494200000000, 0.0004594300000000 ] - [ -0.0001473400000000, 0.0013637500000000, -0.0000433900000000 ] - [ 0.0000075100000000, -0.0001402300000000, 0.0000228900000000 ] - [ -0.0001745800000000, 0.0004420800000000, -0.0001417400000000 ] - [ -0.0000085100000000, 0.0002706700000000, 0.0001882500000000 ] - [ -0.0013146300000000, -0.0003146900000000, -0.0021053600000000 ] - [ 0.0007649400000000, -0.0003921400000000, 0.0016466200000000 ] - [ -0.0004636100000000, 0.0010096400000000, -0.0002466600000000 ] - [ 0.0003164700000000, -0.0011710900000000, -0.0007821500000000 ] - [ 0.0004335400000000, 0.0008269500000000, -0.0007049100000000 ] - [ 0.0001127000000000, 0.0008390200000000, 0.0001585100000000 ] - [ -0.0008511100000000, -0.0007187300000000, 0.0009006100000000 ] - [ 0.0009973200000000, 0.0003454600000000, -0.0008633000000000 ] - [ -0.0000369100000000, 0.0010466300000000, -0.0001058100000000 ] - [ -0.0000320900000000, 0.0008301100000000, 0.0002360800000000 ] - [ 0.0000304400000000, -0.0001682100000000, -0.0000402900000000 ] - [ 0.0001240100000000, 0.0010685600000000, 0.0000859600000000 ] - [ 0.0000166300000000, -0.0003707500000000, 0.0007362400000000 ] - [ 0.0000934300000000, 0.0004927100000000, 0.0003930800000000 ] - [ -0.0004935300000000, 0.0003785500000000, 0.0002034500000000 ] - [ 0.0002148800000000, -0.0002371900000000, -0.0019461000000000 ] - [ 0.0001903400000000, -0.0005378200000000, 0.0018101800000000 ] - [ 0.0001454400000000, 0.0005946700000000, 0.0000743000000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0018705200000000, -0.0005623300000000, 0.0046468400000000 ] - [ 0.0004354300000000, 0.0008471300000000, 0.0012908200000000 ] - [ 0.0005076700000000, -0.0007482400000000, 0.0012557100000000 ] - [ -0.0094100200000000, -0.0098995800000000, -0.0741370900000000 ] - [ 0.0000999400000000, 0.0002510200000000, -0.0029916500000000 ] - [ -0.0001542100000000, 0.0001659400000000, -0.0029863800000000 ] - [ 0.0000919000000000, 0.0007935900000000, 0.0022243500000000 ] - [ 0.0003135900000000, -0.0008234700000000, 0.0022265900000000 ] - [ 0.0000996400000000, 0.0001071900000000, 0.0009857900000000 ] - [ 0.0055318600000000, 0.0047480700000000, 0.0014053600000000 ] - [ 0.0048976900000000, -0.0051349000000000, 0.0006057800000000 ] - [ 0.0002528000000000, 0.0000905900000000, -0.0006019800000000 ] - [ -0.0005523700000000, -0.0001570600000000, 0.0020534400000000 ] - [ -0.0000110900000000, 0.0010811600000000, 0.0013679000000000 ] - [ -0.0002778800000000, -0.0004113500000000, 0.0011553400000000 ] - [ -0.0004897100000000, -0.0002331400000000, -0.0019850700000000 ] - [ -0.0004532500000000, 0.0009635400000000, -0.0013464300000000 ] - [ -0.0003406700000000, -0.0000903500000000, -0.0012544200000000 ] - [ -0.0001249800000000, 0.0005876800000000, 0.0013606500000000 ] - [ -0.0003379300000000, -0.0008454100000000, 0.0016057900000000 ] - [ 0.0000890200000000, 0.0001582400000000, 0.0009079200000000 ] - [ -0.0062809300000000, 0.0043456000000000, 0.0024644400000000 ] - [ -0.0022420500000000, -0.0028215500000000, -0.0001444800000000 ] - [ 0.0000078200000000, 0.0003932600000000, -0.0005478600000000 ] - [ -0.0016869900000000, -0.0006246500000000, 0.0005534300000000 ] - [ 0.0001471500000000, -0.0000190100000000, -0.0005271800000000 ] - [ 0.0002546500000000, 0.0000878700000000, -0.0003055300000000 ] - [ 0.0006713500000000, 0.0007423900000000, 0.0085298900000000 ] - [ -0.0002507900000000, -0.0000924000000000, 0.0009138000000000 ] - [ -0.0000255200000000, 0.0002727300000000, 0.0010527300000000 ] - [ -0.0003175700000000, -0.0038801800000000, 0.0058810400000000 ] - [ -0.0031723800000000, 0.0047953000000000, 0.0073377100000000 ] - [ 0.0001943400000000, 0.0000864300000000, 0.0007099200000000 ] - [ -0.0047827500000000, -0.0008170100000000, -0.0013902700000000 ] - [ -0.0026903200000000, 0.0016731100000000, -0.0010627400000000 ] - [ -0.0006260000000000, 0.0000102200000000, -0.0010752200000000 ] - [ 0.0005779300000000, -0.0003587800000000, 0.0002131600000000 ] - [ 0.0003545100000000, -0.0000437700000000, -0.0004057100000000 ] - [ 0.0001633700000000, -0.0000426100000000, -0.0004410700000000 ] - [ 0.0000803700000000, -0.0000782800000000, 0.0007186700000000 ] - [ 0.0000608200000000, -0.0000612400000000, 0.0006168400000000 ] - [ -0.0002062500000000, -0.0000984500000000, 0.0007071400000000 ] - [ 0.0002624700000000, -0.0002818000000000, 0.0010600000000000 ] - [ 0.0004569700000000, -0.0002030500000000, 0.0010701000000000 ] - [ 0.0002480500000000, -0.0000657200000000, 0.0007074400000000 ] - [ 0.0026577400000000, -0.0023824100000000, -0.0012874700000000 ] - [ 0.0057679100000000, 0.0038441800000000, -0.0020154700000000 ] - [ -0.0004902700000000, -0.0000685200000000, -0.0011335200000000 ] - [ 0.0000414000000000, 0.0001762100000000, -0.0025420300000000 ] - [ -0.0002844500000000, 0.0002189200000000, -0.0001264000000000 ] - [ -0.0001885100000000, -0.0007928500000000, -0.0005271000000000 ] - [ 0.0015034900000000, -0.0017593400000000, 0.0054901000000000 ] - [ 0.0014785100000000, 0.0010051100000000, 0.0055756300000000 ] - [ 0.0001002900000000, -0.0002782500000000, 0.0009637400000000 ] - [ 0.0061691700000000, 0.0048448300000000, 0.0148181800000000 ] - [ -0.0001412400000000, -0.0008719200000000, 0.0001568900000000 ] - [ -0.0006790200000000, 0.0011538400000000, -0.0003291200000000 ] - [ 0.0002050700000000, 0.0000432800000000, -0.0021378700000000 ] - [ -0.0001475300000000, -0.0000354800000000, -0.0001865200000000 ] - [ -0.0001100000000000, -0.0002510500000000, -0.0001719900000000 ] - [ -0.0005291000000000, 0.0002993900000000, -0.0023604300000000 ] - [ -0.0008920400000000, -0.0003729400000000, -0.0023735200000000 ] - [ -0.0001974600000000, -0.0001760500000000, -0.0007829100000000 ] - [ 0.0059303500000000, -0.0002756200000000, 0.0206064200000000 ] - [ 0.0004404500000000, 0.0012930700000000, -0.0001406000000000 ] - [ 0.0005775400000000, -0.0016240600000000, -0.0002578800000000 ] - [ -0.0034490800000000, -0.0064225100000000, 0.0042770600000000 ] - [ -0.0052021500000000, 0.0051661400000000, 0.0041989500000000 ] - [ -0.0000545200000000, -0.0003724500000000, 0.0001342700000000 ] - [ -0.0003771200000000, -0.0011249400000000, -0.0007699100000000 ] - [ 0.0001377100000000, -0.0001837800000000, -0.0004513700000000 ] - [ 0.0001214500000000, -0.0007896700000000, -0.0000459300000000 ] - [ 0.0001040700000000, 0.0000367800000000, -0.0013449400000000 ] - [ -0.0001719200000000, -0.0000098300000000, -0.0006254900000000 ] - [ -0.0001104300000000, -0.0002100900000000, -0.0006085000000000 ] - [ 0.0012920300000000, 0.0011875100000000, -0.0002464900000000 ] - [ 0.0013633300000000, -0.0002755800000000, -0.0002501300000000 ] - [ 0.0003127700000000, 0.0001612500000000, 0.0001097900000000 ] - [ -0.0006639300000000, 0.0000180600000000, -0.0004507200000000 ] - [ -0.0005061400000000, 0.0003223400000000, -0.0003717200000000 ] - [ -0.0004509800000000, -0.0004677200000000, -0.0004174700000000 ] - [ -0.0003962000000000, 0.0001959600000000, 0.0035226100000000 ] - [ 0.0002366900000000, 0.0005288600000000, 0.0032525700000000 ] - [ -0.0000090300000000, -0.0000516600000000, 0.0010491400000000 ] - [ 0.0005615200000000, 0.0003107500000000, -0.0001674700000000 ] - [ 0.0005758400000000, -0.0006986200000000, -0.0003031900000000 ] - [ -0.0000672000000000, 0.0005937600000000, 0.0000800900000000 ] - [ -0.0005216900000000, 0.0004384300000000, -0.0004135700000000 ] - [ -0.0000746800000000, 0.0002159700000000, -0.0000341000000000 ] - [ -0.0001397000000000, 0.0000661100000000, -0.0001217800000000 ] - [ -0.0001620000000000, 0.0002912400000000, -0.0012953400000000 ] - [ -0.0003102500000000, 0.0001466000000000, -0.0018230800000000 ] - [ -0.0001069300000000, 0.0000101200000000, -0.0008010500000000 ] - [ 0.0010553600000000, 0.0004872500000000, 0.0005217100000000 ] - [ 0.0007320200000000, 0.0004802700000000, 0.0003422900000000 ] - [ 0.0009331300000000, -0.0009042700000000, 0.0001978700000000 ] - [ -0.0006760300000000, 0.0003919100000000, 0.0002436800000000 ] - [ -0.0013003600000000, -0.0001509700000000, 0.0006542400000000 ] - [ 0.0000217400000000, 0.0001642200000000, 0.0000922800000000 ] - [ 0.0003284800000000, 0.0001849900000000, -0.0006218100000000 ] - [ 0.0007441100000000, 0.0014975000000000, 0.0003308100000000 ] - [ 0.0000915500000000, 0.0006934200000000, -0.0000636500000000 ] - [ 0.0008876600000000, 0.0001305300000000, -0.0028204400000000 ] - [ -0.0001487300000000, 0.0001735300000000, -0.0005489400000000 ] - [ -0.0001084700000000, -0.0000368800000000, -0.0006953900000000 ] - [ 0.0002288000000000, 0.0003459300000000, 0.0003560500000000 ] - [ 0.0005788700000000, -0.0002113800000000, 0.0001335500000000 ] - [ 0.0002519000000000, -0.0001260900000000, 0.0001318300000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0018130600000000, 0.0002945800000000, -0.0044957500000000 ] - [ -0.0003997600000000, -0.0011010700000000, -0.0011702200000000 ] - [ -0.0004734800000000, 0.0004925800000000, -0.0011411600000000 ] - [ 0.0095472000000000, 0.0093067300000000, 0.0749249100000000 ] - [ -0.0004419300000000, -0.0004336700000000, 0.0031862700000000 ] - [ -0.0001887100000000, -0.0002697100000000, 0.0031911000000000 ] - [ 0.0002573900000000, -0.0009560700000000, -0.0020365800000000 ] - [ 0.0000322900000000, 0.0006726800000000, -0.0020341100000000 ] - [ 0.0002495200000000, -0.0002618700000000, -0.0007936400000000 ] - [ -0.0056093900000000, -0.0050554900000000, -0.0012672100000000 ] - [ -0.0049725800000000, 0.0049235600000000, -0.0004768500000000 ] - [ -0.0002847500000000, -0.0003496400000000, 0.0007293400000000 ] - [ 0.0005761900000000, 0.0004117500000000, -0.0019350300000000 ] - [ 0.0000408000000000, -0.0008189400000000, -0.0012497400000000 ] - [ 0.0003071100000000, 0.0006734300000000, -0.0010390900000000 ] - [ 0.0001375900000000, 0.0003796300000000, 0.0021904300000000 ] - [ 0.0001057600000000, -0.0008071100000000, 0.0015461900000000 ] - [ -0.0000111600000000, 0.0002526900000000, 0.0014576800000000 ] - [ 0.0004757800000000, -0.0004383000000000, -0.0011724000000000 ] - [ 0.0006909700000000, 0.0010059200000000, -0.0014161300000000 ] - [ 0.0002588700000000, -0.0000001500000000, -0.0007147100000000 ] - [ 0.0062887500000000, -0.0041164700000000, -0.0023072400000000 ] - [ 0.0022155600000000, 0.0030884800000000, 0.0002898700000000 ] - [ -0.0000410100000000, -0.0001295900000000, 0.0006783100000000 ] - [ 0.0025388700000000, 0.0007124000000000, -0.0022053600000000 ] - [ 0.0006832500000000, 0.0001028700000000, -0.0010999100000000 ] - [ 0.0005775800000000, -0.0000034800000000, -0.0013322000000000 ] - [ -0.0010648100000000, -0.0005826600000000, -0.0073784300000000 ] - [ -0.0000635400000000, 0.0002825000000000, 0.0003575200000000 ] - [ -0.0002921600000000, -0.0000880400000000, 0.0002135700000000 ] - [ 0.0006125500000000, 0.0040076500000000, -0.0045790700000000 ] - [ 0.0034645900000000, -0.0045384100000000, -0.0059760000000000 ] - [ 0.0001109700000000, 0.0000966400000000, 0.0005588200000000 ] - [ 0.0039453700000000, 0.0008877100000000, -0.0002654100000000 ] - [ 0.0018605600000000, -0.0015743100000000, -0.0005816600000000 ] - [ -0.0002056300000000, 0.0000771300000000, -0.0005580300000000 ] - [ 0.0002680800000000, 0.0002779400000000, -0.0018598200000000 ] - [ 0.0004746200000000, -0.0000321200000000, -0.0012234300000000 ] - [ 0.0006747000000000, -0.0000354600000000, -0.0011999500000000 ] - [ -0.0004197100000000, -0.0001066200000000, 0.0005613600000000 ] - [ -0.0003816300000000, -0.0001316200000000, 0.0006567500000000 ] - [ -0.0001155200000000, -0.0000942600000000, 0.0005624100000000 ] - [ 0.0000503800000000, 0.0000945600000000, 0.0002111500000000 ] - [ -0.0001532700000000, 0.0000138900000000, 0.0001977700000000 ] - [ 0.0000592900000000, -0.0001241100000000, 0.0005598400000000 ] - [ -0.0035022600000000, 0.0022967200000000, -0.0004014000000000 ] - [ -0.0065649800000000, -0.0039062700000000, 0.0003712400000000 ] - [ -0.0003425100000000, -0.0000099900000000, -0.0005049200000000 ] - [ -0.0005401000000000, -0.0000541200000000, 0.0026387000000000 ] - [ -0.0002365000000000, -0.0001101300000000, 0.0001771400000000 ] - [ -0.0003205900000000, 0.0009121000000000, 0.0005721900000000 ] - [ -0.0012435200000000, 0.0014970800000000, -0.0048807200000000 ] - [ -0.0012466100000000, -0.0012183700000000, -0.0049536100000000 ] - [ 0.0001340900000000, 0.0000442100000000, -0.0003324200000000 ] - [ -0.0061270000000000, -0.0055762600000000, -0.0141086800000000 ] - [ -0.0001208500000000, -0.0002922300000000, -0.0001066900000000 ] - [ 0.0004130200000000, -0.0022986500000000, 0.0003793000000000 ] - [ -0.0003188200000000, -0.0004324900000000, 0.0021472400000000 ] - [ 0.0000138300000000, -0.0003554700000000, 0.0002094200000000 ] - [ -0.0000088500000000, -0.0001323500000000, 0.0001897100000000 ] - [ -0.0001349200000000, -0.0005162800000000, 0.0016524900000000 ] - [ 0.0002239200000000, 0.0001469200000000, 0.0016693800000000 ] - [ -0.0004689300000000, -0.0000492300000000, 0.0000826600000000 ] - [ -0.0057783300000000, 0.0000705500000000, -0.0226066700000000 ] - [ 0.0002278200000000, -0.0015292500000000, -0.0005805300000000 ] - [ 0.0000875100000000, 0.0014114400000000, -0.0004587100000000 ] - [ 0.0034581100000000, 0.0058678100000000, -0.0042381900000000 ] - [ 0.0052248600000000, -0.0054236300000000, -0.0041687800000000 ] - [ 0.0001804900000000, -0.0000168800000000, -0.0001144500000000 ] - [ 0.0006481000000000, -0.0000277600000000, 0.0008324800000000 ] - [ 0.0001269300000000, -0.0009723600000000, 0.0005054000000000 ] - [ 0.0001358200000000, -0.0003656900000000, 0.0000929900000000 ] - [ -0.0003300000000000, -0.0002678700000000, 0.0019881500000000 ] - [ -0.0000584700000000, -0.0002236200000000, 0.0012730700000000 ] - [ -0.0001194100000000, -0.0000211600000000, 0.0012548000000000 ] - [ -0.0007627700000000, -0.0010687500000000, 0.0002860300000000 ] - [ -0.0008449000000000, 0.0003832900000000, 0.0002895100000000 ] - [ 0.0001962400000000, -0.0000500100000000, -0.0000607200000000 ] - [ 0.0001545800000000, -0.0001269300000000, 0.0005095200000000 ] - [ -0.0000046500000000, -0.0004379500000000, 0.0004199200000000 ] - [ -0.0000544200000000, 0.0003604200000000, 0.0004704200000000 ] - [ 0.0006137600000000, 0.0000258900000000, -0.0028957800000000 ] - [ -0.0000015600000000, -0.0002946600000000, -0.0026240200000000 ] - [ 0.0002406600000000, 0.0002801400000000, -0.0004147900000000 ] - [ -0.0008275600000000, 0.0008509400000000, 0.0002175600000000 ] - [ -0.0008418700000000, 0.0018547800000000, 0.0003544900000000 ] - [ -0.0001978400000000, 0.0005610900000000, -0.0000303300000000 ] - [ 0.0003894900000000, -0.0000497900000000, 0.0004335600000000 ] - [ -0.0000484900000000, 0.0001691900000000, 0.0000576300000000 ] - [ 0.0000150400000000, 0.0003199100000000, 0.0001382600000000 ] - [ -0.0005005200000000, -0.0000662700000000, 0.0005942000000000 ] - [ -0.0003540800000000, 0.0000783500000000, 0.0011238300000000 ] - [ -0.0005608500000000, 0.0002129300000000, 0.0000937400000000 ] - [ -0.0003842200000000, -0.0002636600000000, -0.0012480100000000 ] - [ -0.0000604900000000, -0.0002577800000000, -0.0010597000000000 ] - [ -0.0002677500000000, 0.0011336900000000, -0.0009151000000000 ] - [ 0.0008102700000000, -0.0000061200000000, -0.0002206700000000 ] - [ 0.0014238000000000, 0.0005408900000000, -0.0006489600000000 ] - [ 0.0001163000000000, 0.0002247700000000, -0.0000734100000000 ] - [ -0.0000739200000000, 0.0009676400000000, 0.0006700800000000 ] - [ -0.0004794700000000, -0.0003496700000000, -0.0002873800000000 ] - [ 0.0001756200000000, 0.0004628700000000, 0.0001145500000000 ] - [ -0.0011276900000000, 0.0001032700000000, 0.0034762200000000 ] - [ -0.0000798700000000, 0.0000570600000000, 0.0011879200000000 ] - [ -0.0001253400000000, 0.0002693200000000, 0.0013504000000000 ] - [ 0.0002854100000000, -0.0004495500000000, -0.0003002000000000 ] - [ -0.0000728900000000, 0.0000961100000000, -0.0000763000000000 ] - [ 0.0002656500000000, 0.0000156700000000, -0.0000772000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004031400000000, 0.0006486700000000, 0.0010808900000000 ] - [ -0.0004135100000000, 0.0005992100000000, -0.0002236200000000 ] - [ -0.0001599700000000, -0.0001602300000000, 0.0002541100000000 ] - [ -0.0005435200000000, -0.0004990800000000, -0.0020103000000000 ] - [ -0.0004796200000000, 0.0000116300000000, -0.0000628900000000 ] - [ -0.0002464100000000, 0.0001494500000000, -0.0001704200000000 ] - [ 0.0018669500000000, 0.0028131900000000, 0.0023778200000000 ] - [ 0.0047906800000000, -0.0045358100000000, 0.0044365300000000 ] - [ 0.0001179800000000, 0.0001480100000000, 0.0003071000000000 ] - [ 0.0012632100000000, 0.0005019300000000, -0.0002035400000000 ] - [ 0.0016012800000000, -0.0011915600000000, -0.0001074600000000 ] - [ 0.0001822800000000, 0.0000797900000000, -0.0000516100000000 ] - [ 0.0003934900000000, -0.0001894000000000, 0.0002660500000000 ] - [ 0.0003152500000000, 0.0004233700000000, 0.0001456900000000 ] - [ 0.0003295900000000, 0.0001718600000000, 0.0002981500000000 ] - [ 0.0002088000000000, -0.0002524500000000, 0.0002534400000000 ] - [ 0.0000274700000000, 0.0003960200000000, 0.0000352400000000 ] - [ -0.0001349200000000, 0.0001936800000000, -0.0001555600000000 ] - [ 0.0045150900000000, -0.0059491500000000, -0.0030001000000000 ] - [ 0.0062788700000000, 0.0071630600000000, -0.0060949900000000 ] - [ 0.0002331700000000, 0.0004566500000000, 0.0001689500000000 ] - [ -0.0026658800000000, 0.0005495300000000, 0.0003168400000000 ] - [ -0.0035081200000000, -0.0003990700000000, 0.0032537400000000 ] - [ -0.0001586100000000, 0.0006036100000000, -0.0000139400000000 ] - [ -0.3008517100000000, -0.0892241400000000, 0.0191324900000000 ] - [ -0.0003811600000000, 0.0003927700000000, -0.0006804500000000 ] - [ -0.0003852100000000, 0.0004608600000000, -0.0006479000000000 ] - [ 0.0212014200000000, 0.0050104900000000, -0.0197941800000000 ] - [ -0.0003790200000000, -0.0004038800000000, 0.0003493300000000 ] - [ 0.0000967900000000, 0.0003881400000000, 0.0005324500000000 ] - [ 0.0001871800000000, 0.0000336700000000, 0.0005712600000000 ] - [ 0.0002190400000000, 0.0001719600000000, 0.0008477800000000 ] - [ 0.0001430000000000, 0.0001007700000000, 0.0006562400000000 ] - [ -0.0003671400000000, 0.0000196300000000, -0.0009662100000000 ] - [ -0.0003752000000000, -0.0000291900000000, -0.0009070000000000 ] - [ -0.0004510100000000, 0.0000551300000000, -0.0008464700000000 ] - [ 0.0033565300000000, -0.0016775600000000, -0.0011979500000000 ] - [ 0.0011172000000000, -0.0001418100000000, -0.0008221400000000 ] - [ 0.0005425800000000, -0.0000759000000000, -0.0009792200000000 ] - [ 0.0118409900000000, -0.0015554700000000, 0.0023352100000000 ] - [ 0.0001965200000000, 0.0004344500000000, 0.0006297700000000 ] - [ 0.0001627000000000, -0.0001350100000000, 0.0007753700000000 ] - [ 0.0001192500000000, -0.0000595600000000, 0.0005085000000000 ] - [ 0.0001585500000000, -0.0000383100000000, 0.0005839800000000 ] - [ 0.0002010900000000, -0.0000841400000000, 0.0006348800000000 ] - [ -0.0006844300000000, -0.0001515800000000, -0.0012379600000000 ] - [ 0.0004666800000000, 0.0002886600000000, -0.0006227900000000 ] - [ -0.0004079800000000, -0.0000215000000000, -0.0008506700000000 ] - [ 0.0358007300000000, 0.0024148800000000, -0.0250151600000000 ] - [ 0.0001035200000000, -0.0001523300000000, 0.0000477500000000 ] - [ -0.0001329500000000, -0.0007616100000000, -0.0000403700000000 ] - [ 0.0002807600000000, -0.0003992700000000, 0.0009856000000000 ] - [ 0.0004434700000000, 0.0003201500000000, 0.0002272700000000 ] - [ 0.0001820900000000, -0.0002775500000000, 0.0003675300000000 ] - [ 0.0000623200000000, -0.0012123900000000, 0.0007163200000000 ] - [ -0.0000828300000000, -0.0006775600000000, 0.0000983700000000 ] - [ -0.0000510700000000, -0.0004828000000000, 0.0000342200000000 ] - [ 0.0964101200000000, 0.0354827100000000, 0.0280788800000000 ] - [ 0.0003334400000000, 0.0007712600000000, 0.0002267600000000 ] - [ 0.0002687900000000, -0.0007117200000000, 0.0003112500000000 ] - [ 0.0005014800000000, 0.0004588800000000, -0.0013883600000000 ] - [ 0.0005915000000000, -0.0004823000000000, -0.0010670600000000 ] - [ -0.0002159200000000, -0.0002610300000000, -0.0004752300000000 ] - [ -0.0009247100000000, 0.0008651400000000, 0.0039993200000000 ] - [ 0.0004009000000000, 0.0001237300000000, -0.0002179000000000 ] - [ 0.0003407700000000, -0.0003863700000000, -0.0002294200000000 ] - [ -0.0000897500000000, -0.0002959900000000, 0.0001333200000000 ] - [ -0.0001271500000000, 0.0000321900000000, 0.0002501200000000 ] - [ 0.0000474000000000, -0.0002478800000000, 0.0000382800000000 ] - [ -0.0027512400000000, -0.0004732900000000, -0.0001748900000000 ] - [ -0.0003283500000000, 0.0002944600000000, 0.0000633000000000 ] - [ 0.0000193200000000, -0.0006852200000000, -0.0000180000000000 ] - [ -0.0016347200000000, -0.0000599000000000, 0.0004954200000000 ] - [ -0.0008930900000000, 0.0003713500000000, 0.0004468700000000 ] - [ -0.0008705000000000, -0.0009359600000000, 0.0005033500000000 ] - [ 0.0002517300000000, 0.0000903300000000, 0.0000467400000000 ] - [ 0.0003578800000000, 0.0000270300000000, -0.0000990900000000 ] - [ 0.0002591200000000, -0.0000057800000000, 0.0000231300000000 ] - [ -0.0017912200000000, -0.0000490500000000, 0.0002199300000000 ] - [ -0.0006183100000000, -0.0002601100000000, -0.0000315800000000 ] - [ -0.0003807000000000, -0.0002345000000000, 0.0000079500000000 ] - [ -0.0001918100000000, 0.0000808400000000, 0.0007002200000000 ] - [ -0.0000100900000000, 0.0002092300000000, 0.0006621500000000 ] - [ 0.0000500100000000, -0.0000261200000000, 0.0004371000000000 ] - [ -0.0002127700000000, 0.0006631500000000, 0.0000536900000000 ] - [ -0.0003756800000000, 0.0004326600000000, 0.0001206100000000 ] - [ -0.0001512900000000, 0.0005060100000000, 0.0000335400000000 ] - [ -0.0030289400000000, 0.0011373900000000, -0.0005722500000000 ] - [ -0.0005467300000000, -0.0002077300000000, -0.0002299900000000 ] - [ -0.0002714400000000, 0.0003148200000000, -0.0002270700000000 ] - [ -0.0005358700000000, 0.0001485300000000, 0.0001766000000000 ] - [ -0.0006495400000000, 0.0002915300000000, 0.0003340600000000 ] - [ -0.0003572400000000, 0.0000008700000000, -0.0003795500000000 ] - [ -0.0004226300000000, 0.0012924900000000, -0.0010093000000000 ] - [ 0.0002675900000000, -0.0003414800000000, -0.0004784100000000 ] - [ 0.0007120600000000, -0.0003631200000000, -0.0004314400000000 ] - [ 0.0001230000000000, 0.0003278400000000, 0.0000777500000000 ] - [ -0.0002448500000000, 0.0000918400000000, 0.0001170300000000 ] - [ 0.0000628900000000, 0.0001340200000000, 0.0000207700000000 ] - [ 0.0003261300000000, 0.0014526400000000, -0.0002991700000000 ] - [ 0.0871907800000000, 0.0427043000000000, 0.0251256200000000 ] - [ 0.0002217800000000, 0.0003698100000000, 0.0000369100000000 ] - [ 0.0422860900000000, 0.0037428600000000, -0.0325578600000000 ] - [ 0.0003202400000000, -0.0008395200000000, 0.0000817700000000 ] - [ 0.0003658200000000, 0.0002723800000000, -0.0001310300000000 ] - [ -0.0000450200000000, 0.0003595000000000, 0.0004303200000000 ] - [ -0.0000279800000000, -0.0002799100000000, 0.0001783200000000 ] - [ 0.0002456500000000, -0.0001657000000000, 0.0000605300000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004457900000000, -0.0008909600000000, -0.0009644900000000 ] - [ 0.0004438500000000, -0.0008634500000000, 0.0003418500000000 ] - [ 0.0001876400000000, -0.0000983200000000, -0.0001361400000000 ] - [ 0.0002081400000000, 0.0003426900000000, 0.0022115700000000 ] - [ 0.0001344000000000, -0.0001693700000000, 0.0002585800000000 ] - [ -0.0000977800000000, -0.0003040200000000, 0.0003686400000000 ] - [ -0.0015378300000000, -0.0029809200000000, -0.0021841200000000 ] - [ -0.0045151100000000, 0.0044384900000000, -0.0042897400000000 ] - [ 0.0002281600000000, -0.0003048200000000, -0.0001146900000000 ] - [ -0.0013017000000000, -0.0007608800000000, 0.0003254100000000 ] - [ -0.0016392400000000, 0.0009336100000000, 0.0002287500000000 ] - [ -0.0002122800000000, -0.0003402700000000, 0.0001755800000000 ] - [ -0.0003702900000000, 0.0004472700000000, -0.0001452000000000 ] - [ -0.0002859700000000, -0.0001671500000000, -0.0000294500000000 ] - [ -0.0003006700000000, 0.0000893700000000, -0.0001793700000000 ] - [ -0.0005559100000000, 0.0004088700000000, -0.0000551000000000 ] - [ -0.0003728800000000, -0.0002444600000000, 0.0001629800000000 ] - [ -0.0002126700000000, -0.0000378300000000, 0.0003528000000000 ] - [ -0.0041514100000000, 0.0060644000000000, 0.0031649800000000 ] - [ -0.0058952800000000, -0.0069404800000000, 0.0062262500000000 ] - [ 0.0001112100000000, -0.0002981600000000, 0.0000245700000000 ] - [ 0.0026274000000000, -0.0002720000000000, -0.0002132600000000 ] - [ 0.0034671100000000, 0.0006355900000000, -0.0031378600000000 ] - [ 0.0001295000000000, -0.0003437100000000, 0.0001371800000000 ] - [ 0.3042787500000000, 0.0895112900000000, -0.0219021900000000 ] - [ 0.0012178400000000, -0.0003007800000000, -0.0009562900000000 ] - [ 0.0012200100000000, -0.0003753500000000, -0.0009909900000000 ] - [ -0.0219101900000000, -0.0049863300000000, 0.0211831600000000 ] - [ 0.0000548900000000, 0.0005866200000000, 0.0009246700000000 ] - [ -0.0004213000000000, -0.0002051000000000, 0.0007366300000000 ] - [ 0.0001157100000000, 0.0001541200000000, 0.0007118200000000 ] - [ 0.0000953400000000, 0.0000075000000000, 0.0004368100000000 ] - [ 0.0001644400000000, 0.0000827300000000, 0.0006223200000000 ] - [ -0.0004616900000000, 0.0000614800000000, -0.0006607600000000 ] - [ -0.0004666600000000, 0.0001180500000000, -0.0007268300000000 ] - [ -0.0003850900000000, 0.0000303500000000, -0.0007822800000000 ] - [ -0.0025171000000000, 0.0015960800000000, -0.0004482600000000 ] - [ -0.0002780300000000, 0.0000592100000000, -0.0008207900000000 ] - [ 0.0002990200000000, -0.0000033700000000, -0.0006634400000000 ] - [ -0.0121187900000000, 0.0014532100000000, -0.0009670100000000 ] - [ -0.0005291400000000, -0.0006342100000000, 0.0006499800000000 ] - [ -0.0004902100000000, -0.0000569000000000, 0.0005003200000000 ] - [ 0.0001903400000000, -0.0001311500000000, 0.0007761900000000 ] - [ 0.0001398800000000, -0.0001557800000000, 0.0006934100000000 ] - [ 0.0001081300000000, -0.0001079200000000, 0.0006450300000000 ] - [ -0.0001531500000000, 0.0000728900000000, -0.0003993100000000 ] - [ -0.0012973000000000, -0.0003669700000000, -0.0010001900000000 ] - [ -0.0004247300000000, -0.0000580100000000, -0.0007829800000000 ] - [ -0.0367422000000000, -0.0024790100000000, 0.0263923800000000 ] - [ -0.0006247200000000, 0.0002609100000000, 0.0000029900000000 ] - [ -0.0003827900000000, 0.0008714400000000, 0.0000821100000000 ] - [ -0.0000501700000000, 0.0001648900000000, -0.0003317100000000 ] - [ -0.0002168400000000, -0.0005476300000000, 0.0004038700000000 ] - [ 0.0000470800000000, 0.0000451000000000, 0.0002708900000000 ] - [ -0.0003235300000000, 0.0000532600000000, -0.0006565100000000 ] - [ -0.0001823700000000, -0.0004765500000000, -0.0000476600000000 ] - [ -0.0002097500000000, -0.0006659500000000, 0.0000130700000000 ] - [ -0.1021547000000000, -0.0387643400000000, -0.0294450600000000 ] - [ -0.0004700500000000, -0.0011643700000000, -0.0002118500000000 ] - [ -0.0003917000000000, 0.0003262300000000, -0.0002945200000000 ] - [ -0.0011733600000000, -0.0006851500000000, 0.0006814100000000 ] - [ -0.0012615500000000, 0.0002578600000000, 0.0003672400000000 ] - [ -0.0004533000000000, 0.0000356000000000, -0.0002359100000000 ] - [ 0.0015700800000000, -0.0010812700000000, -0.0046727000000000 ] - [ 0.0002677800000000, -0.0003477500000000, -0.0005000500000000 ] - [ 0.0003281100000000, 0.0001600500000000, -0.0004837300000000 ] - [ 0.0002186300000000, -0.0000923600000000, -0.0001102700000000 ] - [ 0.0002584300000000, -0.0004212000000000, -0.0002288800000000 ] - [ 0.0000844200000000, -0.0001419500000000, -0.0000188800000000 ] - [ 0.0029690700000000, -0.0006996000000000, 0.0002254600000000 ] - [ 0.0005970200000000, -0.0014518600000000, -0.0000163300000000 ] - [ 0.0002409300000000, -0.0004705200000000, 0.0000639600000000 ] - [ 0.0014122100000000, -0.0001698400000000, 0.0001443000000000 ] - [ 0.0006667200000000, -0.0006087500000000, 0.0001934700000000 ] - [ 0.0006436400000000, 0.0007067800000000, 0.0001417900000000 ] - [ 0.0002669800000000, 0.0000152100000000, -0.0000033500000000 ] - [ 0.0001585800000000, 0.0000815100000000, 0.0001447100000000 ] - [ 0.0002580500000000, 0.0001143800000000, 0.0000266900000000 ] - [ 0.0013279200000000, -0.0001016900000000, -0.0001768500000000 ] - [ 0.0001050300000000, 0.0001514400000000, 0.0000794600000000 ] - [ -0.0001389300000000, 0.0001250900000000, 0.0000390700000000 ] - [ 0.0004253000000000, 0.0001492500000000, -0.0000569100000000 ] - [ 0.0002407300000000, 0.0000223900000000, -0.0000209900000000 ] - [ 0.0001797600000000, 0.0002581100000000, 0.0002005000000000 ] - [ -0.0000492900000000, 0.0004856500000000, -0.0000037400000000 ] - [ 0.0001155000000000, 0.0007211600000000, -0.0000729000000000 ] - [ -0.0001122700000000, 0.0006485100000000, 0.0000159800000000 ] - [ 0.0028789400000000, -0.0007371500000000, 0.0005458800000000 ] - [ 0.0004159400000000, 0.0005910500000000, 0.0002357500000000 ] - [ 0.0001410900000000, 0.0000709400000000, 0.0002449700000000 ] - [ -0.0001301800000000, 0.0000675300000000, -0.0008963700000000 ] - [ -0.0000201300000000, -0.0000603900000000, -0.0010283600000000 ] - [ -0.0003113400000000, 0.0002220500000000, -0.0003287000000000 ] - [ 0.0010686000000000, -0.0010561400000000, 0.0003007200000000 ] - [ 0.0004005400000000, 0.0005679300000000, -0.0002323300000000 ] - [ -0.0000438200000000, 0.0005854300000000, -0.0002878500000000 ] - [ -0.0000008700000000, 0.0000542100000000, -0.0000564900000000 ] - [ 0.0003786400000000, 0.0002976900000000, -0.0000979400000000 ] - [ 0.0000668500000000, 0.0002551900000000, -0.0000047300000000 ] - [ -0.0000668100000000, -0.0003093100000000, 0.0003460100000000 ] - [ -0.0829843400000000, -0.0386291000000000, -0.0230220700000000 ] - [ 0.0000423000000000, 0.0007873600000000, 0.0000125600000000 ] - [ -0.0424721300000000, -0.0034728100000000, 0.0322644200000000 ] - [ -0.0005432300000000, 0.0010656300000000, 0.0005537200000000 ] - [ -0.0005989900000000, -0.0000394100000000, 0.0007810400000000 ] - [ 0.0005569800000000, -0.0004668800000000, -0.0003919200000000 ] - [ 0.0005430700000000, 0.0001710100000000, -0.0001369600000000 ] - [ 0.0002692600000000, 0.0000550000000000, -0.0000106000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004165700000000, 0.0006735600000000, 0.0014907400000000 ] - [ -0.0000040200000000, -0.0002901400000000, -0.0000730400000000 ] - [ 0.0000152500000000, -0.0000034700000000, 0.0002574900000000 ] - [ -0.0003747000000000, -0.0001121300000000, -0.0005728600000000 ] - [ -0.0002232000000000, -0.0001013000000000, 0.0001432700000000 ] - [ -0.0001760100000000, 0.0000446600000000, 0.0000369900000000 ] - [ 0.0019411200000000, 0.0021097600000000, 0.0017229900000000 ] - [ -0.0012897700000000, -0.0014924900000000, -0.0007516200000000 ] - [ 0.0000332300000000, 0.0002132500000000, 0.0000621800000000 ] - [ 0.0008043900000000, -0.0002376000000000, 0.0001432000000000 ] - [ 0.0008398500000000, -0.0003640200000000, 0.0002230400000000 ] - [ -0.0000581600000000, 0.0000847500000000, 0.0000220600000000 ] - [ 0.0001115800000000, 0.0000316700000000, 0.0000337100000000 ] - [ 0.0000938500000000, 0.0001642500000000, 0.0000908300000000 ] - [ 0.0000376400000000, 0.0001747200000000, 0.0000656800000000 ] - [ -0.0000441300000000, -0.0000589100000000, 0.0004169100000000 ] - [ -0.0001186300000000, 0.0001849900000000, 0.0001030800000000 ] - [ -0.0001531100000000, 0.0001123800000000, 0.0001040200000000 ] - [ -0.0037514600000000, 0.0017719000000000, 0.0024234100000000 ] - [ 0.0041636600000000, 0.0029154200000000, -0.0037849700000000 ] - [ 0.0001650400000000, 0.0004514700000000, 0.0001250700000000 ] - [ -0.0014551800000000, 0.0015630700000000, -0.0035542700000000 ] - [ -0.0003024900000000, 0.0016284700000000, 0.0044237600000000 ] - [ -0.0000208100000000, 0.0004606900000000, 0.0000465400000000 ] - [ -0.0892251700000000, -0.1362678600000000, -0.0323882700000000 ] - [ 0.0008448700000000, 0.0004024600000000, -0.0007036000000000 ] - [ 0.0007571200000000, 0.0003923600000000, -0.0006543200000000 ] - [ 0.0054862800000000, 0.0018171500000000, -0.0082237300000000 ] - [ -0.0006831900000000, -0.0001046300000000, 0.0011447100000000 ] - [ 0.0001481200000000, 0.0003408000000000, 0.0005578200000000 ] - [ 0.0002063800000000, 0.0000753800000000, 0.0006646900000000 ] - [ 0.0002349600000000, 0.0001337500000000, 0.0008181000000000 ] - [ 0.0001484400000000, 0.0000978600000000, 0.0006389500000000 ] - [ -0.0003374500000000, 0.0000295400000000, -0.0008144200000000 ] - [ -0.0004046200000000, 0.0000351000000000, -0.0008258400000000 ] - [ -0.0004362500000000, 0.0000577600000000, -0.0008203800000000 ] - [ 0.0020539600000000, -0.0003312000000000, -0.0018425300000000 ] - [ 0.0005185900000000, 0.0000519000000000, -0.0009264200000000 ] - [ 0.0004545000000000, 0.0000130900000000, -0.0007236500000000 ] - [ 0.0016114800000000, -0.0080261900000000, 0.0009795400000000 ] - [ -0.0001021500000000, -0.0001039600000000, 0.0006180600000000 ] - [ -0.0007319400000000, -0.0000915100000000, 0.0003422900000000 ] - [ 0.0001353500000000, -0.0001089100000000, 0.0006190400000000 ] - [ 0.0000828000000000, -0.0001051600000000, 0.0007308200000000 ] - [ 0.0001708600000000, -0.0000814300000000, 0.0006457500000000 ] - [ -0.0005245100000000, -0.0000708800000000, -0.0008991700000000 ] - [ -0.0000872800000000, 0.0000366000000000, -0.0005413100000000 ] - [ -0.0004062000000000, -0.0000287200000000, -0.0008092800000000 ] - [ 0.0022649500000000, 0.0207372200000000, 0.0028599600000000 ] - [ -0.0000767000000000, -0.0002049100000000, 0.0000800600000000 ] - [ -0.0002664500000000, -0.0004354000000000, 0.0001605400000000 ] - [ 0.0002029700000000, -0.0002159900000000, 0.0004985100000000 ] - [ 0.0003535900000000, 0.0000353900000000, 0.0004142300000000 ] - [ 0.0001245000000000, -0.0001815800000000, 0.0002957600000000 ] - [ -0.0001326400000000, -0.0008282100000000, 0.0003334600000000 ] - [ -0.0001286000000000, -0.0006239000000000, 0.0000111000000000 ] - [ -0.0001158000000000, -0.0005400600000000, 0.0000136300000000 ] - [ 0.0371918900000000, 0.0356515500000000, 0.0144119200000000 ] - [ 0.0005048600000000, -0.0011527800000000, -0.0000765700000000 ] - [ -0.0001445200000000, -0.0004228000000000, 0.0000341800000000 ] - [ -0.0003905700000000, -0.0001721800000000, -0.0006224900000000 ] - [ -0.0002146800000000, -0.0001650200000000, -0.0006968400000000 ] - [ -0.0003495300000000, -0.0001520500000000, -0.0003141300000000 ] - [ -0.0001747100000000, -0.0006177600000000, 0.0021010600000000 ] - [ 0.0004339800000000, -0.0000260400000000, -0.0006292100000000 ] - [ 0.0001679000000000, -0.0001032500000000, -0.0001829100000000 ] - [ -0.0000099200000000, -0.0002271600000000, 0.0000441700000000 ] - [ 0.0000042500000000, -0.0000945100000000, 0.0000864100000000 ] - [ 0.0000647900000000, -0.0002159700000000, 0.0000142100000000 ] - [ -0.0011321000000000, -0.0013007500000000, 0.0002794700000000 ] - [ 0.0001530300000000, -0.0002622700000000, 0.0001530500000000 ] - [ 0.0000189300000000, -0.0007359600000000, -0.0000521900000000 ] - [ -0.0014670100000000, -0.0001142900000000, 0.0007151500000000 ] - [ -0.0005797800000000, 0.0002637600000000, 0.0005043500000000 ] - [ -0.0000403600000000, -0.0001434200000000, 0.0001495000000000 ] - [ 0.0002198400000000, 0.0000777100000000, 0.0000329700000000 ] - [ 0.0003019300000000, 0.0000397700000000, -0.0000519100000000 ] - [ 0.0002606300000000, 0.0000451300000000, 0.0000212600000000 ] - [ -0.0021937300000000, 0.0023524500000000, -0.0003457000000000 ] - [ -0.0003831300000000, -0.0001738300000000, 0.0000243400000000 ] - [ -0.0000851700000000, -0.0001063200000000, 0.0000262800000000 ] - [ -0.0000399800000000, 0.0001037300000000, 0.0003277400000000 ] - [ 0.0000738100000000, 0.0001364100000000, 0.0003251000000000 ] - [ 0.0000950500000000, 0.0000797800000000, 0.0003323300000000 ] - [ -0.0001466300000000, 0.0007120200000000, -0.0000324100000000 ] - [ -0.0001748400000000, 0.0005512800000000, 0.0000387800000000 ] - [ -0.0001370000000000, 0.0005639100000000, 0.0000274900000000 ] - [ -0.0005050300000000, 0.0001584100000000, 0.0002097100000000 ] - [ -0.0000265800000000, 0.0002462900000000, 0.0001264800000000 ] - [ -0.0002026600000000, 0.0003704900000000, -0.0001646700000000 ] - [ -0.0003395900000000, 0.0000890700000000, -0.0003997600000000 ] - [ -0.0002364900000000, 0.0002748100000000, -0.0001865700000000 ] - [ -0.0003377800000000, 0.0000800300000000, -0.0003641200000000 ] - [ 0.0006523800000000, 0.0002138200000000, -0.0005829400000000 ] - [ 0.0004133800000000, 0.0001459900000000, -0.0004091100000000 ] - [ 0.0001368900000000, 0.0003502000000000, -0.0002536200000000 ] - [ 0.0001029000000000, 0.0002501100000000, -0.0000278900000000 ] - [ -0.0000427900000000, 0.0001360800000000, -0.0000234000000000 ] - [ 0.0000636500000000, 0.0001750800000000, 0.0000135900000000 ] - [ 0.0009284200000000, -0.0004944200000000, 0.0004223400000000 ] - [ 0.0403549500000000, 0.0546911400000000, 0.0155965800000000 ] - [ -0.0000412300000000, 0.0004688600000000, -0.0000710100000000 ] - [ 0.0037371500000000, 0.0233523100000000, 0.0036571900000000 ] - [ -0.0001336800000000, -0.0003480100000000, 0.0005890300000000 ] - [ 0.0001475200000000, -0.0003601100000000, 0.0000369500000000 ] - [ 0.0002315300000000, 0.0000433500000000, 0.0000940800000000 ] - [ 0.0002085100000000, 0.0000230900000000, -0.0003785600000000 ] - [ 0.0002700400000000, -0.0000885300000000, 0.0000179900000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003829800000000, -0.0009218600000000, -0.0013611500000000 ] - [ 0.0000356800000000, 0.0000342100000000, 0.0001939500000000 ] - [ 0.0000153900000000, -0.0002474800000000, -0.0001365000000000 ] - [ 0.0000363000000000, -0.0000350100000000, 0.0007623600000000 ] - [ -0.0001219900000000, -0.0000497300000000, 0.0000510700000000 ] - [ -0.0001694900000000, -0.0001916300000000, 0.0001606000000000 ] - [ -0.0015962000000000, -0.0022490400000000, -0.0015296000000000 ] - [ 0.0016488900000000, 0.0013079600000000, 0.0009538200000000 ] - [ 0.0003156600000000, -0.0003620300000000, 0.0001266500000000 ] - [ -0.0008343700000000, -0.0000191900000000, -0.0000159500000000 ] - [ -0.0008717400000000, 0.0001128000000000, -0.0000996900000000 ] - [ 0.0000266400000000, -0.0003406700000000, 0.0001049400000000 ] - [ -0.0000828700000000, 0.0002342800000000, 0.0000915300000000 ] - [ -0.0000633200000000, 0.0000990800000000, 0.0000292700000000 ] - [ -0.0000066600000000, 0.0000947400000000, 0.0000538200000000 ] - [ -0.0003032600000000, 0.0002216800000000, -0.0002195800000000 ] - [ -0.0002266300000000, -0.0000256300000000, 0.0000932600000000 ] - [ -0.0001938300000000, 0.0000509000000000, 0.0000943000000000 ] - [ 0.0041226300000000, -0.0015936100000000, -0.0022556400000000 ] - [ -0.0037995800000000, -0.0027773700000000, 0.0039594200000000 ] - [ 0.0001834800000000, -0.0002882500000000, 0.0000668500000000 ] - [ 0.0014226900000000, -0.0012776800000000, 0.0036968900000000 ] - [ 0.0002723600000000, -0.0013857000000000, -0.0042830900000000 ] - [ -0.0000087400000000, -0.0001956700000000, 0.0000807900000000 ] - [ 0.0894347200000000, 0.1350327900000000, 0.0300501700000000 ] - [ 0.0000030500000000, -0.0002660700000000, -0.0009271700000000 ] - [ 0.0000690400000000, -0.0002706000000000, -0.0009882900000000 ] - [ -0.0057473100000000, -0.0015835100000000, 0.0094193300000000 ] - [ 0.0003545500000000, 0.0002904900000000, 0.0001316100000000 ] - [ -0.0004686800000000, -0.0001487500000000, 0.0007071200000000 ] - [ 0.0000966400000000, 0.0001190500000000, 0.0006120300000000 ] - [ 0.0000814800000000, 0.0000542900000000, 0.0004614300000000 ] - [ 0.0001649800000000, 0.0000874700000000, 0.0006329900000000 ] - [ -0.0004878600000000, 0.0000582200000000, -0.0008165500000000 ] - [ -0.0004364100000000, 0.0000600800000000, -0.0008085300000000 ] - [ -0.0004038700000000, 0.0000374200000000, -0.0008113800000000 ] - [ -0.0012050200000000, 0.0002571500000000, 0.0001869400000000 ] - [ 0.0003168800000000, -0.0001255100000000, -0.0007013100000000 ] - [ 0.0003884000000000, -0.0000861300000000, -0.0009192000000000 ] - [ -0.0019694400000000, 0.0078619100000000, 0.0003219000000000 ] - [ -0.0002258800000000, -0.0000876300000000, 0.0006598600000000 ] - [ 0.0004125200000000, -0.0000922800000000, 0.0009294900000000 ] - [ 0.0001704000000000, -0.0000771300000000, 0.0006566600000000 ] - [ 0.0002212000000000, -0.0000806000000000, 0.0005421400000000 ] - [ 0.0001377200000000, -0.0001034600000000, 0.0006301600000000 ] - [ -0.0003031700000000, 0.0000031000000000, -0.0007344600000000 ] - [ -0.0007413000000000, -0.0001048000000000, -0.0010883400000000 ] - [ -0.0004353300000000, -0.0000484100000000, -0.0008252700000000 ] - [ -0.0027377700000000, -0.0206526300000000, -0.0028656500000000 ] - [ -0.0004393200000000, 0.0003250600000000, -0.0000199500000000 ] - [ -0.0002381700000000, 0.0005561200000000, -0.0001129400000000 ] - [ 0.0000306400000000, -0.0000118400000000, 0.0001488900000000 ] - [ -0.0001277200000000, -0.0002581500000000, 0.0002186600000000 ] - [ 0.0001032900000000, -0.0000438900000000, 0.0003351000000000 ] - [ -0.0001334300000000, -0.0003243100000000, -0.0002794600000000 ] - [ -0.0001336200000000, -0.0005281600000000, 0.0000388900000000 ] - [ -0.0001435200000000, -0.0006025800000000, 0.0000330900000000 ] - [ -0.0384505100000000, -0.0359121800000000, -0.0146387700000000 ] - [ -0.0006402000000000, 0.0007590800000000, 0.0000889600000000 ] - [ 0.0000243500000000, 0.0000407600000000, -0.0000215300000000 ] - [ -0.0002805100000000, -0.0000510200000000, -0.0000926200000000 ] - [ -0.0004554600000000, -0.0000469500000000, -0.0000155200000000 ] - [ -0.0003154500000000, -0.0000663100000000, -0.0003886800000000 ] - [ 0.0008272700000000, 0.0004001600000000, -0.0027877500000000 ] - [ 0.0002359200000000, -0.0001897700000000, -0.0000882700000000 ] - [ 0.0004987600000000, -0.0001141900000000, -0.0005240600000000 ] - [ 0.0001386700000000, -0.0001526100000000, -0.0000176400000000 ] - [ 0.0001264300000000, -0.0002847400000000, -0.0000651200000000 ] - [ 0.0000703100000000, -0.0001675100000000, 0.0000009400000000 ] - [ 0.0013690500000000, 0.0001372500000000, -0.0002268700000000 ] - [ 0.0001172500000000, -0.0008837700000000, -0.0000980600000000 ] - [ 0.0002381200000000, -0.0004139700000000, 0.0000974700000000 ] - [ 0.0012311100000000, -0.0001112300000000, -0.0000766300000000 ] - [ 0.0003547300000000, -0.0004872600000000, 0.0001285000000000 ] - [ -0.0001898900000000, -0.0000823200000000, 0.0004961100000000 ] - [ 0.0002964300000000, 0.0000346100000000, 0.0000101600000000 ] - [ 0.0002092500000000, 0.0000774600000000, 0.0001001400000000 ] - [ 0.0002501400000000, 0.0000731200000000, 0.0000340500000000 ] - [ 0.0016865800000000, -0.0024595300000000, 0.0003919000000000 ] - [ -0.0001318400000000, 0.0000740000000000, 0.0000329300000000 ] - [ -0.0004207200000000, -0.0000002100000000, 0.0000256300000000 ] - [ 0.0002729200000000, 0.0001317900000000, 0.0003153300000000 ] - [ 0.0001578400000000, 0.0001031500000000, 0.0003155700000000 ] - [ 0.0001345200000000, 0.0001591400000000, 0.0003000700000000 ] - [ -0.0001147900000000, 0.0004433100000000, 0.0000808300000000 ] - [ -0.0000837500000000, 0.0006099500000000, 0.0000099100000000 ] - [ -0.0001284000000000, 0.0005987100000000, 0.0000220800000000 ] - [ 0.0003895100000000, 0.0002327400000000, -0.0002073300000000 ] - [ -0.0001104000000000, 0.0001507300000000, -0.0001132900000000 ] - [ 0.0000760600000000, 0.0000184300000000, 0.0001773100000000 ] - [ -0.0003252500000000, 0.0001353600000000, -0.0003183900000000 ] - [ -0.0004282600000000, -0.0000389000000000, -0.0005195200000000 ] - [ -0.0003297200000000, 0.0001507000000000, -0.0003447400000000 ] - [ 0.0000242700000000, 0.0000141100000000, -0.0001182000000000 ] - [ 0.0002588700000000, 0.0000881600000000, -0.0003031900000000 ] - [ 0.0005305500000000, -0.0001220100000000, -0.0004572200000000 ] - [ 0.0000227600000000, 0.0001390100000000, 0.0000526000000000 ] - [ 0.0001822800000000, 0.0002626100000000, 0.0000426000000000 ] - [ 0.0000747900000000, 0.0002223100000000, 0.0000055400000000 ] - [ -0.0006790200000000, 0.0016630700000000, -0.0003806500000000 ] - [ -0.0383800100000000, -0.0530601800000000, -0.0147669100000000 ] - [ 0.0003075000000000, 0.0006961100000000, 0.0001214600000000 ] - [ -0.0040353900000000, -0.0231136900000000, -0.0027856000000000 ] - [ -0.0000933800000000, 0.0005892000000000, 0.0000448700000000 ] - [ -0.0003813500000000, 0.0005969700000000, 0.0006111600000000 ] - [ 0.0002850900000000, -0.0001469200000000, -0.0000551400000000 ] - [ 0.0003103800000000, -0.0001238300000000, 0.0004315900000000 ] - [ 0.0002468100000000, -0.0000147200000000, 0.0000377100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0024296700000000, 0.0018546400000000, 0.0074535700000000 ] - [ 0.0001850900000000, -0.0012251400000000, 0.0007078900000000 ] - [ 0.0001229900000000, 0.0002239200000000, 0.0002546300000000 ] - [ -0.0004097900000000, 0.0000824300000000, 0.0014756200000000 ] - [ -0.0001895000000000, -0.0000072400000000, 0.0006073800000000 ] - [ -0.0002017200000000, -0.0001491100000000, 0.0003809200000000 ] - [ 0.0013073400000000, 0.0004925300000000, -0.0001397400000000 ] - [ 0.0039055000000000, -0.0013593100000000, -0.0004444800000000 ] - [ 0.0002316600000000, -0.0000969400000000, -0.0001566100000000 ] - [ -0.0000593400000000, -0.0006357900000000, 0.0005163600000000 ] - [ -0.0003528600000000, 0.0004178300000000, 0.0005516200000000 ] - [ -0.0000523700000000, -0.0000332200000000, 0.0001548100000000 ] - [ -0.0005136100000000, 0.0001753700000000, 0.0001481500000000 ] - [ -0.0000548400000000, -0.0000306900000000, 0.0000314100000000 ] - [ -0.0001911400000000, 0.0003367800000000, 0.0000912100000000 ] - [ 0.0001119900000000, 0.0000665500000000, 0.0011340200000000 ] - [ -0.0000723100000000, 0.0000880200000000, 0.0005072500000000 ] - [ -0.0001127600000000, -0.0000305400000000, 0.0004753500000000 ] - [ -0.0052745300000000, 0.0057197000000000, -0.0003323200000000 ] - [ -0.0056963700000000, -0.0059672900000000, -0.0010657000000000 ] - [ 0.0000637100000000, 0.0002384300000000, -0.0002104700000000 ] - [ 0.0019411200000000, -0.0061890600000000, 0.0050092000000000 ] - [ 0.0021379500000000, 0.0067161600000000, 0.0066826300000000 ] - [ -0.0000287300000000, 0.0002057100000000, 0.0001585400000000 ] - [ 0.0207417200000000, -0.0311112800000000, -0.3185028600000000 ] - [ 0.0005841100000000, 0.0002172200000000, -0.0015226700000000 ] - [ 0.0005536500000000, 0.0001657800000000, -0.0015282600000000 ] - [ -0.0206410200000000, -0.0085278900000000, -0.0057047500000000 ] - [ -0.0004401800000000, 0.0005967700000000, 0.0004217800000000 ] - [ -0.0002600700000000, 0.0000147600000000, 0.0005259200000000 ] - [ 0.0002397000000000, 0.0000723100000000, 0.0009711000000000 ] - [ 0.0002878700000000, 0.0001253800000000, 0.0010483900000000 ] - [ 0.0001769900000000, 0.0000848600000000, 0.0006932100000000 ] - [ -0.0003264500000000, 0.0000341700000000, -0.0006298000000000 ] - [ -0.0002724800000000, 0.0000462800000000, -0.0006334400000000 ] - [ -0.0003856900000000, 0.0000403000000000, -0.0007330000000000 ] - [ 0.0000522700000000, 0.0009662000000000, -0.0015377400000000 ] - [ 0.0004158500000000, 0.0000715400000000, -0.0011264100000000 ] - [ 0.0002612400000000, -0.0001377000000000, -0.0008780900000000 ] - [ 0.0016337100000000, -0.0006985500000000, 0.0071924800000000 ] - [ -0.0000051000000000, 0.0001958000000000, 0.0004510900000000 ] - [ -0.0001054700000000, -0.0000981400000000, 0.0004588700000000 ] - [ 0.0003071300000000, -0.0000523200000000, 0.0010924000000000 ] - [ -0.0001245600000000, -0.0000709900000000, 0.0009088000000000 ] - [ 0.0001401800000000, -0.0000885800000000, 0.0006945700000000 ] - [ 0.0000009000000000, 0.0000445200000000, -0.0003548200000000 ] - [ -0.0006082900000000, -0.0003164200000000, -0.0004099800000000 ] - [ -0.0003854500000000, -0.0000488400000000, -0.0006935100000000 ] - [ -0.0291839000000000, 0.0023628200000000, 0.1060675400000000 ] - [ -0.0000396700000000, -0.0005448600000000, 0.0003651700000000 ] - [ -0.0000587300000000, 0.0006975800000000, 0.0004710500000000 ] - [ 0.0002046500000000, 0.0001532900000000, -0.0010659100000000 ] - [ 0.0002460200000000, -0.0001994200000000, -0.0007035800000000 ] - [ 0.0000986100000000, -0.0001253300000000, 0.0000705100000000 ] - [ -0.0002163200000000, -0.0003625600000000, -0.0002888800000000 ] - [ -0.0001758900000000, -0.0005194500000000, -0.0001270800000000 ] - [ -0.0001941700000000, -0.0006485500000000, -0.0000075900000000 ] - [ 0.0311285900000000, 0.0140271100000000, 0.0392282600000000 ] - [ -0.0001043900000000, -0.0000582900000000, 0.0006027500000000 ] - [ -0.0000915200000000, -0.0002178400000000, 0.0000188900000000 ] - [ -0.0010111700000000, -0.0007646300000000, -0.0005349900000000 ] - [ -0.0011343500000000, 0.0003746200000000, -0.0014465000000000 ] - [ -0.0004923600000000, -0.0000260000000000, -0.0003510400000000 ] - [ 0.0016184000000000, 0.0004783600000000, 0.0010824200000000 ] - [ 0.0004087000000000, -0.0005527400000000, -0.0004417200000000 ] - [ 0.0002074400000000, 0.0000400600000000, -0.0003316800000000 ] - [ 0.0001163100000000, -0.0001438300000000, -0.0001713500000000 ] - [ 0.0001381200000000, -0.0002797800000000, -0.0003226000000000 ] - [ 0.0000989100000000, -0.0001917600000000, -0.0000688000000000 ] - [ 0.0010722600000000, -0.0001661100000000, 0.0022597900000000 ] - [ 0.0003072400000000, -0.0007372600000000, 0.0003704900000000 ] - [ 0.0002977300000000, -0.0005927300000000, 0.0001448000000000 ] - [ -0.0001664200000000, -0.0002806000000000, 0.0010174300000000 ] - [ -0.0002498300000000, 0.0001906900000000, 0.0006305300000000 ] - [ 0.0000627800000000, 0.0000244400000000, 0.0004641800000000 ] - [ 0.0002446700000000, 0.0000259700000000, -0.0000548200000000 ] - [ 0.0001824600000000, 0.0000971400000000, 0.0000156200000000 ] - [ 0.0002714600000000, 0.0000445600000000, -0.0000331400000000 ] - [ -0.0007391500000000, 0.0004778100000000, -0.0013245600000000 ] - [ -0.0003332400000000, -0.0002733200000000, 0.0000886100000000 ] - [ -0.0002158600000000, 0.0000378500000000, 0.0000111300000000 ] - [ 0.0000519100000000, 0.0001775900000000, -0.0001445400000000 ] - [ -0.0000323400000000, -0.0000005800000000, -0.0002163400000000 ] - [ 0.0000916300000000, 0.0001298700000000, 0.0001239000000000 ] - [ -0.0001498900000000, 0.0006644700000000, -0.0000947800000000 ] - [ -0.0000291500000000, 0.0006957800000000, -0.0000549800000000 ] - [ -0.0001277600000000, 0.0005763400000000, -0.0000288700000000 ] - [ 0.0012843700000000, 0.0000918400000000, 0.0008490200000000 ] - [ 0.0002462300000000, 0.0004935200000000, 0.0007424500000000 ] - [ 0.0005611300000000, -0.0002644500000000, 0.0007619500000000 ] - [ 0.0001781500000000, -0.0003295900000000, -0.0016205500000000 ] - [ -0.0000633600000000, 0.0005088800000000, -0.0003179700000000 ] - [ -0.0003512600000000, 0.0000840800000000, -0.0004010000000000 ] - [ -0.0011345600000000, -0.0004942500000000, -0.0013123800000000 ] - [ -0.0001774200000000, -0.0005039300000000, -0.0002961200000000 ] - [ -0.0002678300000000, 0.0008004500000000, -0.0000544600000000 ] - [ 0.0000135200000000, 0.0001864700000000, -0.0002714100000000 ] - [ 0.0002735200000000, 0.0001610300000000, -0.0001803300000000 ] - [ 0.0000907700000000, 0.0001971200000000, -0.0000519600000000 ] - [ -0.0002731100000000, 0.0009270800000000, 0.0009796500000000 ] - [ 0.0277078300000000, 0.0184053400000000, 0.0324905100000000 ] - [ 0.0001229800000000, 0.0004394300000000, 0.0000587100000000 ] - [ -0.0317265300000000, 0.0024708500000000, 0.1189088100000000 ] - [ -0.0004329900000000, 0.0010168800000000, 0.0009408200000000 ] - [ -0.0004970400000000, -0.0011013200000000, 0.0008547900000000 ] - [ 0.0004782100000000, -0.0004972600000000, -0.0005287100000000 ] - [ 0.0004659400000000, 0.0003926900000000, -0.0008684200000000 ] - [ 0.0003319800000000, 0.0000055500000000, -0.0000972000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0024299100000000, -0.0021483600000000, -0.0074358100000000 ] - [ -0.0001602400000000, 0.0009718100000000, -0.0005913000000000 ] - [ -0.0000960100000000, -0.0004824300000000, -0.0001349000000000 ] - [ 0.0000644800000000, -0.0002378200000000, -0.0012849200000000 ] - [ -0.0001573600000000, -0.0001475000000000, -0.0004120000000000 ] - [ -0.0001444200000000, -0.0000048900000000, -0.0001846700000000 ] - [ -0.0009632200000000, -0.0006404400000000, 0.0003379900000000 ] - [ -0.0035757600000000, 0.0011935200000000, 0.0006663800000000 ] - [ 0.0001160100000000, -0.0000583200000000, 0.0003534700000000 ] - [ 0.0000253900000000, 0.0003805800000000, -0.0003948500000000 ] - [ 0.0003197000000000, -0.0006856300000000, -0.0004363000000000 ] - [ 0.0000241800000000, -0.0002262300000000, -0.0000323800000000 ] - [ 0.0005490000000000, 0.0000818500000000, -0.0000238100000000 ] - [ 0.0000886900000000, 0.0002919400000000, 0.0000875400000000 ] - [ 0.0002232600000000, -0.0000757700000000, 0.0000302800000000 ] - [ -0.0004526100000000, 0.0000873800000000, -0.0009380800000000 ] - [ -0.0002699800000000, 0.0000668200000000, -0.0003118500000000 ] - [ -0.0002301100000000, 0.0001866400000000, -0.0002784300000000 ] - [ 0.0056698700000000, -0.0056213500000000, 0.0005445200000000 ] - [ 0.0060789100000000, 0.0061235500000000, 0.0013164100000000 ] - [ 0.0002839000000000, -0.0000797200000000, 0.0004097200000000 ] - [ -0.0019431800000000, 0.0063784100000000, -0.0048309300000000 ] - [ -0.0021251500000000, -0.0063914700000000, -0.0065198800000000 ] - [ 0.0000018500000000, 0.0000547800000000, -0.0000364000000000 ] - [ -0.0205079600000000, 0.0313597600000000, 0.3181603000000000 ] - [ 0.0002550400000000, -0.0001283400000000, -0.0001046500000000 ] - [ 0.0002766700000000, -0.0000770800000000, -0.0001047200000000 ] - [ 0.0203002700000000, 0.0087266900000000, 0.0070427200000000 ] - [ 0.0001145700000000, -0.0004135900000000, 0.0008507900000000 ] - [ -0.0000610000000000, 0.0001701600000000, 0.0007426400000000 ] - [ 0.0000643800000000, 0.0001149200000000, 0.0002997700000000 ] - [ 0.0000235800000000, 0.0000545000000000, 0.0002237400000000 ] - [ 0.0001283100000000, 0.0000977700000000, 0.0005796600000000 ] - [ -0.0005022500000000, 0.0000481700000000, -0.0010048900000000 ] - [ -0.0005653200000000, 0.0000404600000000, -0.0010065900000000 ] - [ -0.0004442400000000, 0.0000429500000000, -0.0009029500000000 ] - [ 0.0007957300000000, -0.0010725900000000, -0.0000747500000000 ] - [ 0.0004260200000000, -0.0001539500000000, -0.0005033000000000 ] - [ 0.0005809600000000, 0.0000590900000000, -0.0007607000000000 ] - [ -0.0019442100000000, 0.0006837900000000, -0.0058882800000000 ] - [ -0.0003245100000000, -0.0003991000000000, 0.0008298300000000 ] - [ -0.0002174800000000, -0.0000945900000000, 0.0008182700000000 ] - [ 0.0000030100000000, -0.0001380400000000, 0.0001797500000000 ] - [ 0.0004200300000000, -0.0001183700000000, 0.0003575500000000 ] - [ 0.0001725300000000, -0.0001019300000000, 0.0005817000000000 ] - [ -0.0008336700000000, -0.0001204500000000, -0.0012863100000000 ] - [ -0.0002369100000000, 0.0002363000000000, -0.0012339200000000 ] - [ -0.0004501400000000, -0.0000316700000000, -0.0009435600000000 ] - [ 0.0260404900000000, -0.0023042700000000, -0.1002904700000000 ] - [ -0.0004783400000000, 0.0006497000000000, -0.0003116800000000 ] - [ -0.0004463000000000, -0.0005821400000000, -0.0004221900000000 ] - [ 0.0000315600000000, -0.0003855300000000, 0.0017125400000000 ] - [ -0.0000098900000000, -0.0000265900000000, 0.0013328700000000 ] - [ 0.0001332100000000, -0.0001079400000000, 0.0005699400000000 ] - [ -0.0000408500000000, -0.0007890500000000, 0.0003516500000000 ] - [ -0.0000830500000000, -0.0006364200000000, 0.0001763100000000 ] - [ -0.0000663000000000, -0.0004989800000000, 0.0000544200000000 ] - [ -0.0317441900000000, -0.0146902600000000, -0.0394710400000000 ] - [ -0.0000276700000000, -0.0003229700000000, -0.0005768400000000 ] - [ -0.0000260700000000, -0.0001712700000000, 0.0000005200000000 ] - [ 0.0003471400000000, 0.0005424500000000, -0.0001840400000000 ] - [ 0.0004758300000000, -0.0006014300000000, 0.0007454900000000 ] - [ -0.0001727900000000, -0.0001996800000000, -0.0003557900000000 ] - [ -0.0009684000000000, -0.0007016900000000, -0.0017715000000000 ] - [ 0.0002666200000000, 0.0003289700000000, -0.0002786200000000 ] - [ 0.0004646700000000, -0.0002676200000000, -0.0003768900000000 ] - [ 0.0000079200000000, -0.0002406500000000, 0.0002008600000000 ] - [ -0.0000081500000000, -0.0001079300000000, 0.0003434500000000 ] - [ 0.0000301400000000, -0.0001972400000000, 0.0000870700000000 ] - [ -0.0008451300000000, -0.0009841000000000, -0.0022354400000000 ] - [ -0.0000363300000000, -0.0004107900000000, -0.0003173800000000 ] - [ -0.0000373600000000, -0.0005622100000000, -0.0000953900000000 ] - [ -0.0000702400000000, 0.0000463500000000, -0.0003770600000000 ] - [ 0.0000227500000000, -0.0004257200000000, 0.0000068000000000 ] - [ -0.0002960200000000, -0.0002604400000000, 0.0001817900000000 ] - [ 0.0002725100000000, 0.0000801700000000, 0.0000941700000000 ] - [ 0.0003309500000000, 0.0000134700000000, 0.0000326200000000 ] - [ 0.0002419100000000, 0.0000657400000000, 0.0000839300000000 ] - [ 0.0002651600000000, -0.0006380800000000, 0.0013714900000000 ] - [ -0.0001800500000000, 0.0001700800000000, -0.0000373900000000 ] - [ -0.0002992200000000, -0.0001504800000000, 0.0000376200000000 ] - [ 0.0001810000000000, 0.0000529000000000, 0.0007996300000000 ] - [ 0.0002648600000000, 0.0002334400000000, 0.0008635100000000 ] - [ 0.0001398500000000, 0.0001019000000000, 0.0005161300000000 ] - [ -0.0001128800000000, 0.0004784900000000, 0.0001454700000000 ] - [ -0.0002278800000000, 0.0004598900000000, 0.0001020900000000 ] - [ -0.0001389800000000, 0.0005755200000000, 0.0000791000000000 ] - [ -0.0014362900000000, 0.0003325900000000, -0.0008609300000000 ] - [ -0.0003821600000000, -0.0001156600000000, -0.0007376800000000 ] - [ -0.0006937800000000, 0.0006593100000000, -0.0007502700000000 ] - [ -0.0008513600000000, 0.0005556200000000, 0.0009084500000000 ] - [ -0.0006081800000000, -0.0002859900000000, -0.0003541000000000 ] - [ -0.0003174400000000, 0.0001388800000000, -0.0003123800000000 ] - [ 0.0017561500000000, 0.0007209900000000, 0.0005974500000000 ] - [ 0.0008436400000000, 0.0007280400000000, -0.0004074900000000 ] - [ 0.0009343600000000, -0.0005745500000000, -0.0006556100000000 ] - [ 0.0001128700000000, 0.0001979300000000, 0.0003007800000000 ] - [ -0.0001311000000000, 0.0002321900000000, 0.0002002600000000 ] - [ 0.0000404300000000, 0.0001915800000000, 0.0000758500000000 ] - [ 0.0005335400000000, 0.0002204800000000, -0.0009330600000000 ] - [ -0.0264543300000000, -0.0167569300000000, -0.0320224600000000 ] - [ 0.0001426000000000, 0.0007170100000000, -0.0000063100000000 ] - [ 0.0341718400000000, -0.0026161300000000, -0.1257168000000000 ] - [ 0.0002152400000000, -0.0007993100000000, -0.0003065100000000 ] - [ 0.0002702600000000, 0.0013439300000000, -0.0002086600000000 ] - [ 0.0000419700000000, 0.0003936500000000, 0.0005694400000000 ] - [ 0.0000528900000000, -0.0005067900000000, 0.0009338300000000 ] - [ 0.0001876600000000, -0.0001146800000000, 0.0001465800000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004100800000000, -0.0005643300000000, -0.0019994500000000 ] - [ -0.0000884100000000, 0.0001573800000000, -0.0003258300000000 ] - [ -0.0001986100000000, -0.0000326100000000, -0.0001158400000000 ] - [ -0.0009397600000000, -0.0017644600000000, 0.0009699700000000 ] - [ -0.0004541800000000, -0.0002999600000000, 0.0002333200000000 ] - [ -0.0004264800000000, 0.0004410900000000, 0.0000085500000000 ] - [ -0.0034854900000000, -0.0003522800000000, 0.0034129600000000 ] - [ -0.0027659300000000, 0.0002172500000000, 0.0005733500000000 ] - [ 0.0000285900000000, 0.0003254300000000, 0.0000543900000000 ] - [ 0.0062009000000000, 0.0067834200000000, -0.0063942400000000 ] - [ 0.0040672400000000, -0.0059302200000000, -0.0027895300000000 ] - [ 0.0000574400000000, 0.0002015500000000, 0.0001429300000000 ] - [ 0.0003264400000000, -0.0001853500000000, 0.0001180000000000 ] - [ 0.0000530700000000, 0.0001690700000000, -0.0001660600000000 ] - [ 0.0002414900000000, 0.0003107900000000, 0.0000892200000000 ] - [ 0.0002296100000000, -0.0000317600000000, 0.0003492100000000 ] - [ 0.0000852500000000, 0.0000858400000000, 0.0003280200000000 ] - [ 0.0001837500000000, 0.0002854000000000, 0.0000564000000000 ] - [ 0.0019121500000000, -0.0009666900000000, -0.0000026800000000 ] - [ 0.0014696300000000, 0.0007261800000000, -0.0002102000000000 ] - [ 0.0003613100000000, 0.0002388300000000, 0.0000032700000000 ] - [ 0.0043167300000000, -0.0043629500000000, 0.0042988600000000 ] - [ 0.0017479600000000, 0.0029092000000000, 0.0023537500000000 ] - [ -0.0000793300000000, 0.0003164800000000, 0.0002525200000000 ] - [ 0.0221687300000000, 0.0057374900000000, -0.0213527300000000 ] - [ 0.0006663600000000, 0.0003479900000000, -0.0009172900000000 ] - [ 0.0001940400000000, -0.0004748300000000, -0.0010996600000000 ] - [ -0.3064828900000000, -0.0870454400000000, 0.0220246900000000 ] - [ -0.0010199400000000, 0.0004796600000000, 0.0008443100000000 ] - [ -0.0010237500000000, 0.0004251900000000, 0.0008131500000000 ] - [ 0.0003888300000000, 0.0001979600000000, 0.0002976000000000 ] - [ 0.0003973900000000, 0.0000380100000000, 0.0005786000000000 ] - [ 0.0000924300000000, 0.0001122900000000, 0.0005957100000000 ] - [ -0.0003572800000000, -0.0000318200000000, -0.0009366800000000 ] - [ -0.0003819700000000, -0.0000139200000000, -0.0008964400000000 ] - [ -0.0004318200000000, 0.0000552600000000, -0.0008378100000000 ] - [ 0.0123653000000000, -0.0018675500000000, 0.0009163700000000 ] - [ 0.0007718600000000, -0.0000980800000000, -0.0006599500000000 ] - [ 0.0007368200000000, 0.0005431700000000, -0.0007651000000000 ] - [ 0.0029416800000000, -0.0017898600000000, 0.0002422300000000 ] - [ -0.0000027200000000, -0.0001374600000000, 0.0004776700000000 ] - [ 0.0005946300000000, -0.0002009700000000, 0.0006372900000000 ] - [ 0.0001403900000000, -0.0000698700000000, 0.0004883100000000 ] - [ 0.0001378400000000, -0.0000301000000000, 0.0005498200000000 ] - [ 0.0001731600000000, -0.0000871600000000, 0.0006091900000000 ] - [ -0.0004497400000000, -0.0000554300000000, -0.0009619900000000 ] - [ -0.0004048600000000, -0.0001108300000000, -0.0005356200000000 ] - [ -0.0003737900000000, -0.0000254900000000, -0.0007997100000000 ] - [ 0.1042353100000000, 0.0372655500000000, 0.0299639600000000 ] - [ 0.0000666700000000, -0.0004579000000000, 0.0003292000000000 ] - [ 0.0001196400000000, 0.0010010400000000, 0.0002270600000000 ] - [ 0.0010257200000000, -0.0005118400000000, -0.0004247200000000 ] - [ 0.0008917900000000, 0.0005084500000000, -0.0004147900000000 ] - [ 0.0002450800000000, -0.0002398100000000, 0.0001775700000000 ] - [ 0.0003022800000000, 0.0004814700000000, 0.0010348700000000 ] - [ -0.0000980900000000, -0.0006309700000000, 0.0000662200000000 ] - [ 0.0000087200000000, -0.0006965000000000, 0.0000352700000000 ] - [ 0.0362754100000000, 0.0016754800000000, -0.0250307700000000 ] - [ 0.0000786400000000, -0.0010250700000000, -0.0000682900000000 ] - [ 0.0002927300000000, -0.0003653000000000, 0.0000223100000000 ] - [ 0.0000356400000000, 0.0002372900000000, -0.0008971400000000 ] - [ -0.0001367800000000, -0.0002898600000000, 0.0005195700000000 ] - [ -0.0002957100000000, -0.0002176000000000, -0.0002614100000000 ] - [ 0.0431132200000000, 0.0038702700000000, -0.0336271800000000 ] - [ 0.0007965000000000, 0.0001463600000000, -0.0008222100000000 ] - [ 0.0008005800000000, -0.0010952900000000, -0.0005739600000000 ] - [ -0.0002476400000000, -0.0005111900000000, 0.0002483400000000 ] - [ -0.0001626300000000, 0.0002024200000000, 0.0004682100000000 ] - [ 0.0000511000000000, -0.0002237900000000, 0.0000610100000000 ] - [ 0.0842013600000000, 0.0382664300000000, 0.0218415900000000 ] - [ 0.0003142700000000, 0.0003926600000000, -0.0003522800000000 ] - [ 0.0002028500000000, -0.0007602100000000, 0.0000304800000000 ] - [ -0.0007679600000000, 0.0010960800000000, -0.0003836000000000 ] - [ 0.0002654900000000, -0.0005704100000000, 0.0002699600000000 ] - [ -0.0001320500000000, -0.0004824300000000, 0.0001839100000000 ] - [ 0.0001131400000000, 0.0001070700000000, 0.0001958800000000 ] - [ 0.0002108800000000, 0.0000904000000000, 0.0000444500000000 ] - [ 0.0002608300000000, -0.0000160200000000, 0.0000270900000000 ] - [ -0.0032451800000000, 0.0008720200000000, -0.0006215600000000 ] - [ -0.0004833600000000, 0.0001031400000000, -0.0002144500000000 ] - [ -0.0007817500000000, -0.0004771100000000, -0.0002343900000000 ] - [ -0.0001327700000000, 0.0004660000000000, 0.0009935800000000 ] - [ -0.0000513700000000, 0.0002435400000000, 0.0008524600000000 ] - [ 0.0000647800000000, -0.0000168700000000, 0.0003676200000000 ] - [ -0.0002578100000000, 0.0006951900000000, 0.0000737200000000 ] - [ -0.0002538700000000, 0.0006600700000000, 0.0000814300000000 ] - [ -0.0001676000000000, 0.0005116900000000, 0.0000349500000000 ] - [ -0.0017721900000000, 0.0002903900000000, 0.0002381700000000 ] - [ -0.0002193200000000, 0.0000192200000000, 0.0000094100000000 ] - [ -0.0004447300000000, -0.0000462700000000, -0.0000380200000000 ] - [ -0.0005356900000000, 0.0002361100000000, 0.0000005300000000 ] - [ -0.0005192200000000, 0.0000804700000000, 0.0000421600000000 ] - [ -0.0003833200000000, 0.0000464400000000, -0.0002838400000000 ] - [ -0.0011992500000000, 0.0000770500000000, -0.0001812700000000 ] - [ -0.0003659200000000, -0.0006460400000000, -0.0001471800000000 ] - [ -0.0004158100000000, 0.0005739700000000, -0.0002069200000000 ] - [ 0.0001190800000000, 0.0002416200000000, -0.0000267200000000 ] - [ 0.0000947200000000, 0.0002173300000000, -0.0000895700000000 ] - [ 0.0000491800000000, 0.0001460400000000, 0.0000341300000000 ] - [ -0.0003841000000000, 0.0014991200000000, 0.0000768200000000 ] - [ -0.0029562200000000, 0.0006724200000000, -0.0002889900000000 ] - [ 0.0000096500000000, 0.0004965100000000, -0.0000163200000000 ] - [ -0.0013301100000000, 0.0011657300000000, 0.0047228100000000 ] - [ -0.0001189400000000, -0.0001329400000000, 0.0004311200000000 ] - [ -0.0000593600000000, 0.0003967300000000, 0.0004527300000000 ] - [ 0.0000887500000000, 0.0000976000000000, 0.0002306000000000 ] - [ 0.0000791600000000, -0.0002084700000000, 0.0002233300000000 ] - [ 0.0002315800000000, -0.0001029100000000, 0.0000402400000000 ]- atom: 28 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004265800000000, 0.0003005400000000, 0.0021238700000000 ] - [ 0.0001143000000000, -0.0004139600000000, 0.0004519100000000 ] - [ 0.0002254400000000, -0.0002219000000000, 0.0002388100000000 ] - [ 0.0005959800000000, 0.0015992100000000, -0.0007700000000000 ] - [ 0.0001089100000000, 0.0001466500000000, -0.0000310400000000 ] - [ 0.0000834800000000, -0.0005914800000000, 0.0001961500000000 ] - [ 0.0038413000000000, 0.0002204100000000, -0.0032134000000000 ] - [ 0.0031193200000000, -0.0003923100000000, -0.0003593400000000 ] - [ 0.0003135200000000, -0.0004806400000000, 0.0001410000000000 ] - [ -0.0062679500000000, -0.0071059000000000, 0.0065853700000000 ] - [ -0.0041139500000000, 0.0057091200000000, 0.0029410100000000 ] - [ -0.0000887000000000, -0.0004613600000000, -0.0000166600000000 ] - [ -0.0002963000000000, 0.0004415900000000, 0.0000065400000000 ] - [ -0.0000251900000000, 0.0000869800000000, 0.0002895700000000 ] - [ -0.0002144400000000, -0.0000500800000000, 0.0000346100000000 ] - [ -0.0005686100000000, 0.0001862600000000, -0.0001479800000000 ] - [ -0.0004272000000000, 0.0000680100000000, -0.0001258100000000 ] - [ -0.0005295200000000, -0.0001297600000000, 0.0001494300000000 ] - [ -0.0015609200000000, 0.0011199500000000, 0.0002010900000000 ] - [ -0.0011197700000000, -0.0005706600000000, 0.0004068100000000 ] - [ -0.0000182400000000, -0.0000826000000000, 0.0001927200000000 ] - [ -0.0042837600000000, 0.0045613800000000, -0.0041269500000000 ] - [ -0.0017614600000000, -0.0026378300000000, -0.0022282400000000 ] - [ 0.0000472800000000, -0.0000586700000000, -0.0001248000000000 ] - [ -0.0209541100000000, -0.0054885000000000, 0.0195891800000000 ] - [ 0.0001647600000000, -0.0002619200000000, -0.0007190200000000 ] - [ 0.0006302800000000, 0.0005593000000000, -0.0005386200000000 ] - [ 0.3038671900000000, 0.0871509600000000, -0.0199670600000000 ] - [ 0.0007020000000000, -0.0002991600000000, 0.0004263300000000 ] - [ 0.0007053500000000, -0.0002501200000000, 0.0004543800000000 ] - [ -0.0000839500000000, -0.0000134200000000, 0.0009819100000000 ] - [ -0.0000817200000000, 0.0001454700000000, 0.0007112400000000 ] - [ 0.0002135200000000, 0.0000731100000000, 0.0006874900000000 ] - [ -0.0004759600000000, 0.0001163700000000, -0.0006888200000000 ] - [ -0.0004543000000000, 0.0001006400000000, -0.0007353300000000 ] - [ -0.0004085900000000, 0.0000343100000000, -0.0007926800000000 ] - [ -0.0115820400000000, 0.0016989600000000, -0.0026643100000000 ] - [ 0.0000625800000000, 0.0000206700000000, -0.0009759100000000 ] - [ 0.0000972000000000, -0.0006085200000000, -0.0008754600000000 ] - [ -0.0032678300000000, 0.0016026500000000, 0.0010273800000000 ] - [ -0.0003150000000000, -0.0000557900000000, 0.0007995900000000 ] - [ -0.0009100400000000, 0.0000089700000000, 0.0006313200000000 ] - [ 0.0001691500000000, -0.0001200400000000, 0.0007965300000000 ] - [ 0.0001598100000000, -0.0001619000000000, 0.0007321200000000 ] - [ 0.0001375200000000, -0.0001015100000000, 0.0006738800000000 ] - [ -0.0003885700000000, -0.0000247800000000, -0.0006679300000000 ] - [ -0.0004242300000000, 0.0000317600000000, -0.0010826200000000 ] - [ -0.0004623600000000, -0.0000525500000000, -0.0008335800000000 ] - [ -0.0989512300000000, -0.0343285600000000, -0.0285161200000000 ] - [ -0.0005882400000000, 0.0005667200000000, -0.0002836000000000 ] - [ -0.0006383200000000, -0.0008904100000000, -0.0001918100000000 ] - [ -0.0007912700000000, 0.0002774500000000, 0.0010670300000000 ] - [ -0.0006666100000000, -0.0007413000000000, 0.0010452800000000 ] - [ -0.0000165900000000, 0.0000070800000000, 0.0004647800000000 ] - [ -0.0005706100000000, -0.0016310300000000, -0.0009795600000000 ] - [ -0.0001633400000000, -0.0005237800000000, -0.0000167000000000 ] - [ -0.0002654800000000, -0.0004556000000000, 0.0000120400000000 ] - [ -0.0359140800000000, -0.0019206200000000, 0.0237093100000000 ] - [ -0.0002022100000000, 0.0006390100000000, 0.0000963400000000 ] - [ -0.0004067200000000, -0.0000152700000000, 0.0000111500000000 ] - [ -0.0007094800000000, -0.0004638100000000, 0.0001969000000000 ] - [ -0.0005310500000000, 0.0000687000000000, -0.0012339600000000 ] - [ -0.0003745400000000, -0.0000057300000000, -0.0004470200000000 ] - [ -0.0425188400000000, -0.0041088600000000, 0.0338619500000000 ] - [ -0.0001299900000000, -0.0003702600000000, 0.0001114800000000 ] - [ -0.0001400100000000, 0.0008763000000000, -0.0001373500000000 ] - [ 0.0003689600000000, 0.0001302100000000, -0.0002156200000000 ] - [ 0.0002858500000000, -0.0005839700000000, -0.0004346900000000 ] - [ 0.0000723400000000, -0.0001603100000000, -0.0000298800000000 ] - [ -0.0880673700000000, -0.0423606100000000, -0.0238133800000000 ] - [ -0.0000515700000000, -0.0015403200000000, 0.0004002500000000 ] - [ 0.0000562400000000, -0.0003927300000000, 0.0000152500000000 ] - [ 0.0005520300000000, -0.0013413800000000, 0.0010355500000000 ] - [ -0.0004971000000000, 0.0003399300000000, 0.0003781700000000 ] - [ -0.0001005200000000, 0.0002473300000000, 0.0004663400000000 ] - [ 0.0004022900000000, -0.0000001400000000, -0.0001562200000000 ] - [ 0.0003097600000000, 0.0000175500000000, -0.0000015100000000 ] - [ 0.0002587900000000, 0.0001237200000000, 0.0000153000000000 ] - [ 0.0027533000000000, -0.0009935000000000, 0.0006939800000000 ] - [ -0.0000391100000000, -0.0002100100000000, 0.0002593900000000 ] - [ 0.0002607400000000, 0.0003742500000000, 0.0002830500000000 ] - [ 0.0003580400000000, -0.0002459500000000, -0.0003557100000000 ] - [ 0.0002792200000000, -0.0000065500000000, -0.0002086700000000 ] - [ 0.0001632500000000, 0.0002519200000000, 0.0002734400000000 ] - [ -0.0000095200000000, 0.0004548100000000, -0.0000202200000000 ] - [ -0.0000096800000000, 0.0004959800000000, -0.0000304100000000 ] - [ -0.0001019700000000, 0.0006418500000000, 0.0000181900000000 ] - [ 0.0016095300000000, 0.0001312400000000, -0.0002100700000000 ] - [ 0.0000960000000000, 0.0003661400000000, 0.0000186300000000 ] - [ 0.0003218400000000, 0.0004254600000000, 0.0000687000000000 ] - [ -0.0001363200000000, -0.0000118800000000, -0.0007165600000000 ] - [ -0.0001530400000000, 0.0001448300000000, -0.0007501600000000 ] - [ -0.0002881300000000, 0.0001789300000000, -0.0004320500000000 ] - [ 0.0018534300000000, 0.0001439500000000, -0.0005254300000000 ] - [ 0.0010307600000000, 0.0008666700000000, -0.0005658100000000 ] - [ 0.0010797900000000, -0.0003454700000000, -0.0005053700000000 ] - [ 0.0000016000000000, 0.0001415800000000, 0.0000624400000000 ] - [ 0.0000281100000000, 0.0001698300000000, 0.0001212400000000 ] - [ 0.0000750000000000, 0.0002401600000000, 0.0000021100000000 ] - [ 0.0006377500000000, -0.0003433800000000, -0.0000287400000000 ] - [ 0.0032410000000000, 0.0004916700000000, 0.0003212900000000 ] - [ 0.0002531400000000, 0.0006602800000000, 0.0000667800000000 ] - [ 0.0011098600000000, -0.0009296900000000, -0.0040943600000000 ] - [ -0.0001151500000000, 0.0003672700000000, 0.0002118400000000 ] - [ -0.0001773800000000, -0.0001642800000000, 0.0002061700000000 ] - [ 0.0004326800000000, -0.0002031800000000, -0.0001947900000000 ] - [ 0.0004391600000000, 0.0001013600000000, -0.0001821300000000 ] - [ 0.0002942400000000, -0.0000014900000000, -0.0000011800000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002369200000000, -0.0001328600000000, -0.0005448300000000 ] - [ 0.0000000800000000, 0.0000325500000000, -0.0000051900000000 ] - [ -0.0000164900000000, -0.0001198300000000, 0.0001262200000000 ] - [ -0.0004983200000000, -0.0004536700000000, 0.0007613800000000 ] - [ -0.0002030700000000, -0.0000408500000000, 0.0002796600000000 ] - [ -0.0002379000000000, -0.0000700300000000, -0.0000860900000000 ] - [ -0.0000169900000000, 0.0017368200000000, 0.0047521500000000 ] - [ -0.0013171100000000, 0.0014489500000000, -0.0038555900000000 ] - [ 0.0001697700000000, 0.0002290800000000, 0.0000922100000000 ] - [ 0.0038695800000000, 0.0024785800000000, -0.0038437800000000 ] - [ -0.0034686800000000, 0.0013708500000000, 0.0022976800000000 ] - [ -0.0000013900000000, 0.0002201700000000, 0.0000866300000000 ] - [ 0.0001627300000000, -0.0000266600000000, 0.0003681100000000 ] - [ 0.0000371900000000, 0.0001561800000000, 0.0000840400000000 ] - [ 0.0000809300000000, 0.0002373400000000, 0.0001119900000000 ] - [ -0.0000690500000000, 0.0000518100000000, 0.0000816100000000 ] - [ -0.0001643200000000, 0.0001099900000000, 0.0000681900000000 ] - [ -0.0000574300000000, 0.0001216800000000, 0.0001019500000000 ] - [ 0.0010629000000000, -0.0001144500000000, 0.0002886700000000 ] - [ 0.0009087700000000, -0.0000573700000000, 0.0002051700000000 ] - [ 0.0001191200000000, 0.0002665800000000, 0.0000680100000000 ] - [ -0.0015808000000000, -0.0011476300000000, -0.0007004500000000 ] - [ 0.0015238500000000, 0.0020322200000000, 0.0015505100000000 ] - [ -0.0001433800000000, 0.0004042600000000, 0.0000214900000000 ] - [ 0.0053899800000000, 0.0017193900000000, -0.0094105400000000 ] - [ 0.0007080600000000, 0.0002848000000000, -0.0008902100000000 ] - [ -0.0000789500000000, -0.0001521000000000, -0.0003144900000000 ] - [ -0.0870141400000000, -0.1334644400000000, -0.0324406700000000 ] - [ 0.0001855500000000, 0.0004602000000000, 0.0008037400000000 ] - [ 0.0002300400000000, 0.0004573900000000, 0.0007695900000000 ] - [ 0.0002066100000000, 0.0001181900000000, 0.0006160400000000 ] - [ 0.0000539000000000, 0.0001170600000000, 0.0005817500000000 ] - [ 0.0001331000000000, 0.0001066700000000, 0.0006367500000000 ] - [ -0.0004953800000000, 0.0000814300000000, -0.0007798500000000 ] - [ -0.0003561600000000, 0.0000205000000000, -0.0008360700000000 ] - [ -0.0004224600000000, 0.0000506300000000, -0.0008162100000000 ] - [ 0.0019552200000000, -0.0079948100000000, -0.0001471000000000 ] - [ -0.0001206800000000, -0.0000459500000000, -0.0011169100000000 ] - [ 0.0004588600000000, -0.0000335900000000, -0.0008174700000000 ] - [ 0.0015247100000000, -0.0003882400000000, -0.0003298300000000 ] - [ -0.0001157700000000, -0.0000532700000000, 0.0007150100000000 ] - [ -0.0000553900000000, -0.0000058700000000, 0.0005276400000000 ] - [ 0.0001778300000000, -0.0000821900000000, 0.0006252100000000 ] - [ 0.0002167000000000, -0.0000633300000000, 0.0006698300000000 ] - [ 0.0001646800000000, -0.0000910200000000, 0.0006399600000000 ] - [ -0.0003768200000000, -0.0000526900000000, -0.0008605600000000 ] - [ -0.0003513200000000, -0.0000517900000000, -0.0008321900000000 ] - [ -0.0004043800000000, -0.0000290200000000, -0.0008217000000000 ] - [ 0.0378298600000000, 0.0347421600000000, 0.0146529300000000 ] - [ -0.0003481400000000, -0.0001618300000000, 0.0000540700000000 ] - [ 0.0002610800000000, -0.0008492000000000, -0.0000653400000000 ] - [ 0.0003664700000000, -0.0001287100000000, 0.0000320700000000 ] - [ 0.0002067000000000, -0.0000912700000000, 0.0001429300000000 ] - [ 0.0001156900000000, -0.0001839800000000, 0.0003476100000000 ] - [ -0.0000847400000000, -0.0006061600000000, -0.0000222400000000 ] - [ -0.0001225600000000, -0.0006325200000000, 0.0000215900000000 ] - [ -0.0000864100000000, -0.0005602300000000, 0.0000387900000000 ] - [ 0.0017284800000000, 0.0203350500000000, 0.0047765000000000 ] - [ -0.0000803700000000, -0.0006847900000000, 0.0001500200000000 ] - [ 0.0001237400000000, -0.0004347500000000, 0.0000528200000000 ] - [ -0.0000454300000000, 0.0000395300000000, -0.0005293200000000 ] - [ -0.0002775500000000, -0.0001304500000000, -0.0002016300000000 ] - [ -0.0003327000000000, -0.0001703200000000, -0.0003606400000000 ] - [ 0.0042274700000000, 0.0237457700000000, 0.0056054400000000 ] - [ 0.0005725900000000, -0.0004968300000000, -0.0006430100000000 ] - [ 0.0003160700000000, -0.0006088500000000, -0.0000957600000000 ] - [ 0.0000588300000000, -0.0001683000000000, -0.0000900900000000 ] - [ 0.0000523500000000, -0.0001072800000000, 0.0001897700000000 ] - [ 0.0000679000000000, -0.0002314600000000, 0.0000091700000000 ] - [ 0.0383284800000000, 0.0521824000000000, 0.0134059100000000 ] - [ 0.0008769300000000, -0.0016133800000000, 0.0004411500000000 ] - [ -0.0000472000000000, -0.0006766100000000, -0.0000763900000000 ] - [ 0.0001499300000000, 0.0000070600000000, 0.0000044100000000 ] - [ -0.0003141200000000, 0.0001486600000000, 0.0004079600000000 ] - [ -0.0000298200000000, -0.0000699200000000, 0.0002805600000000 ] - [ 0.0002472700000000, 0.0000331300000000, 0.0000083900000000 ] - [ 0.0002998300000000, 0.0000579000000000, -0.0000302600000000 ] - [ 0.0002671900000000, 0.0000370600000000, 0.0000259200000000 ] - [ -0.0006918500000000, -0.0000894000000000, 0.0002235900000000 ] - [ -0.0003902800000000, 0.0001246700000000, -0.0001514700000000 ] - [ -0.0002202600000000, -0.0000175400000000, 0.0001576000000000 ] - [ 0.0002818300000000, 0.0002617900000000, 0.0004751500000000 ] - [ 0.0000728700000000, 0.0001672100000000, 0.0003223700000000 ] - [ 0.0000868900000000, 0.0000722100000000, 0.0003375400000000 ] - [ -0.0001451200000000, 0.0005629500000000, 0.0000463300000000 ] - [ -0.0001554600000000, 0.0005493100000000, 0.0000315100000000 ] - [ -0.0001431900000000, 0.0005629500000000, 0.0000206400000000 ] - [ -0.0020060200000000, 0.0026016100000000, -0.0004117500000000 ] - [ 0.0001038900000000, 0.0001509800000000, 0.0000321300000000 ] - [ -0.0001756800000000, 0.0000486200000000, 0.0000066000000000 ] - [ -0.0004169800000000, 0.0001565800000000, -0.0003702000000000 ] - [ -0.0004325100000000, 0.0001220800000000, -0.0003698800000000 ] - [ -0.0003384900000000, 0.0000821900000000, -0.0003627900000000 ] - [ -0.0009533200000000, 0.0000364000000000, 0.0000109700000000 ] - [ 0.0004142500000000, 0.0000995900000000, -0.0005135500000000 ] - [ -0.0000939100000000, 0.0004606800000000, -0.0001663800000000 ] - [ 0.0000763400000000, 0.0002156400000000, -0.0000153800000000 ] - [ -0.0000075900000000, 0.0001822700000000, 0.0000381500000000 ] - [ 0.0000655900000000, 0.0001845400000000, 0.0000168300000000 ] - [ 0.0001433000000000, 0.0008829100000000, 0.0001543500000000 ] - [ -0.0008986300000000, -0.0000597500000000, 0.0002135600000000 ] - [ 0.0000335500000000, 0.0004337600000000, -0.0000376400000000 ] - [ -0.0003995100000000, -0.0003572200000000, 0.0026056300000000 ] - [ -0.0003013200000000, 0.0001467200000000, 0.0004519300000000 ] - [ -0.0000276600000000, 0.0002167100000000, 0.0000461300000000 ] - [ 0.0001841500000000, 0.0000156100000000, 0.0000832300000000 ] - [ 0.0002084200000000, -0.0000958300000000, 0.0000860400000000 ] - [ 0.0002620400000000, -0.0000818200000000, 0.0000240100000000 ]- atom: 28 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002624500000000, -0.0001301600000000, 0.0006792600000000 ] - [ 0.0000328000000000, -0.0002930900000000, 0.0001286600000000 ] - [ 0.0000481200000000, -0.0001364500000000, -0.0000037000000000 ] - [ 0.0001544600000000, 0.0002883000000000, -0.0005702000000000 ] - [ -0.0001402400000000, -0.0001150700000000, -0.0000848700000000 ] - [ -0.0001055000000000, -0.0000816600000000, 0.0002836800000000 ] - [ 0.0003681700000000, -0.0018694500000000, -0.0045794800000000 ] - [ 0.0016693400000000, -0.0016260000000000, 0.0040260500000000 ] - [ 0.0001800700000000, -0.0003832100000000, 0.0000974100000000 ] - [ -0.0039088100000000, -0.0027094500000000, 0.0039829300000000 ] - [ 0.0034173900000000, -0.0016462500000000, -0.0021504400000000 ] - [ -0.0000265200000000, -0.0004796000000000, 0.0000408700000000 ] - [ -0.0001286000000000, 0.0002844200000000, -0.0002448500000000 ] - [ -0.0000048800000000, 0.0001030300000000, 0.0000381500000000 ] - [ -0.0000471600000000, 0.0000255800000000, 0.0000117400000000 ] - [ -0.0002712300000000, 0.0001027100000000, 0.0001095000000000 ] - [ -0.0001775900000000, 0.0000441000000000, 0.0001282000000000 ] - [ -0.0002861500000000, 0.0000363800000000, 0.0000939700000000 ] - [ -0.0007124400000000, 0.0002685600000000, -0.0000940300000000 ] - [ -0.0005583400000000, 0.0002156700000000, -0.0000131100000000 ] - [ 0.0002315400000000, -0.0001082300000000, 0.0001226000000000 ] - [ 0.0015432900000000, 0.0014393500000000, 0.0008156000000000 ] - [ -0.0015456100000000, -0.0017848800000000, -0.0014265600000000 ] - [ 0.0001169400000000, -0.0001435100000000, 0.0001074300000000 ] - [ -0.0046099300000000, -0.0016812200000000, 0.0078461500000000 ] - [ 0.0001230100000000, -0.0002025900000000, -0.0007358500000000 ] - [ 0.0009144200000000, 0.0002399700000000, -0.0013206200000000 ] - [ 0.0870840000000000, 0.1344255700000000, 0.0342506000000000 ] - [ -0.0004935400000000, -0.0003585600000000, 0.0004713700000000 ] - [ -0.0005510400000000, -0.0003595600000000, 0.0004964900000000 ] - [ 0.0001014700000000, 0.0000669400000000, 0.0006599100000000 ] - [ 0.0002591100000000, 0.0000672600000000, 0.0006955800000000 ] - [ 0.0001759300000000, 0.0000783400000000, 0.0006382000000000 ] - [ -0.0003318800000000, 0.0000011700000000, -0.0008530000000000 ] - [ -0.0004745800000000, 0.0000632800000000, -0.0007952100000000 ] - [ -0.0004074600000000, 0.0000368500000000, -0.0008076500000000 ] - [ -0.0010630600000000, 0.0078898800000000, -0.0015270600000000 ] - [ 0.0009485000000000, -0.0000310300000000, -0.0005165500000000 ] - [ 0.0003787500000000, -0.0000349700000000, -0.0008158100000000 ] - [ -0.0018536900000000, 0.0001985400000000, 0.0016226600000000 ] - [ -0.0001966900000000, -0.0001414000000000, 0.0005592500000000 ] - [ -0.0002628900000000, -0.0001860000000000, 0.0007422600000000 ] - [ 0.0001316600000000, -0.0001079700000000, 0.0006466600000000 ] - [ 0.0000877500000000, -0.0001290300000000, 0.0006026600000000 ] - [ 0.0001482400000000, -0.0000996400000000, 0.0006372500000000 ] - [ -0.0004525000000000, -0.0000238900000000, -0.0007782300000000 ] - [ -0.0004743500000000, -0.0000257000000000, -0.0007924600000000 ] - [ -0.0004276000000000, -0.0000495300000000, -0.0008092400000000 ] - [ -0.0372914300000000, -0.0348016000000000, -0.0143868700000000 ] - [ -0.0001654000000000, 0.0002757000000000, 0.0000028500000000 ] - [ -0.0007659100000000, 0.0009717500000000, 0.0001179300000000 ] - [ -0.0001280100000000, -0.0001080300000000, 0.0006130400000000 ] - [ 0.0000245900000000, -0.0001349000000000, 0.0004879800000000 ] - [ 0.0001162900000000, -0.0000475700000000, 0.0002845400000000 ] - [ -0.0001760800000000, -0.0005510600000000, 0.0000732000000000 ] - [ -0.0001347700000000, -0.0005288300000000, 0.0000272800000000 ] - [ -0.0001700600000000, -0.0005950500000000, 0.0000088000000000 ] - [ -0.0018782200000000, -0.0206621000000000, -0.0047220400000000 ] - [ -0.0000503800000000, 0.0002946500000000, -0.0001314400000000 ] - [ -0.0002421000000000, 0.0000457700000000, -0.0000376500000000 ] - [ -0.0006202200000000, -0.0002670700000000, -0.0001842700000000 ] - [ -0.0003850500000000, -0.0000901600000000, -0.0005067700000000 ] - [ -0.0003310100000000, -0.0000537200000000, -0.0003397400000000 ] - [ -0.0034809200000000, -0.0239864500000000, -0.0065575500000000 ] - [ 0.0001005700000000, 0.0002740900000000, -0.0000659500000000 ] - [ 0.0003544300000000, 0.0003828400000000, -0.0006091200000000 ] - [ 0.0000698800000000, -0.0002181300000000, 0.0001151100000000 ] - [ 0.0000782400000000, -0.0002766400000000, -0.0001698200000000 ] - [ 0.0000668300000000, -0.0001587800000000, 0.0000047500000000 ] - [ -0.0397652400000000, -0.0537959000000000, -0.0140869900000000 ] - [ -0.0006085800000000, 0.0004494400000000, -0.0003867000000000 ] - [ 0.0003074800000000, -0.0004827500000000, 0.0001258000000000 ] - [ -0.0003842700000000, -0.0002371700000000, 0.0006297800000000 ] - [ 0.0000853400000000, -0.0003788000000000, 0.0002355900000000 ] - [ -0.0001983500000000, -0.0001647000000000, 0.0003602200000000 ] - [ 0.0002668800000000, 0.0000742500000000, 0.0000347600000000 ] - [ 0.0002113600000000, 0.0000529300000000, 0.0000788200000000 ] - [ 0.0002452600000000, 0.0000742100000000, 0.0000282300000000 ] - [ 0.0001662900000000, -0.0000178000000000, -0.0001602400000000 ] - [ -0.0001226800000000, -0.0002316300000000, 0.0002002100000000 ] - [ -0.0002844600000000, -0.0000948900000000, -0.0001026900000000 ] - [ -0.0000517200000000, -0.0000359600000000, 0.0001727200000000 ] - [ 0.0001603400000000, 0.0000678400000000, 0.0003204800000000 ] - [ 0.0001455100000000, 0.0001584200000000, 0.0002947300000000 ] - [ -0.0001146800000000, 0.0005887900000000, 0.0000030200000000 ] - [ -0.0001022900000000, 0.0006073200000000, 0.0000178500000000 ] - [ -0.0001203700000000, 0.0005946300000000, 0.0000311900000000 ] - [ 0.0018778200000000, -0.0022138200000000, 0.0004424700000000 ] - [ -0.0002291800000000, 0.0002350300000000, -0.0000075700000000 ] - [ 0.0000502300000000, 0.0003324000000000, 0.0000095300000000 ] - [ -0.0002487100000000, 0.0000665400000000, -0.0003422800000000 ] - [ -0.0002332800000000, 0.0001036100000000, -0.0003360900000000 ] - [ -0.0003270000000000, 0.0001409000000000, -0.0003455500000000 ] - [ 0.0016337800000000, 0.0001876200000000, -0.0007231400000000 ] - [ 0.0002600200000000, 0.0001242800000000, -0.0002002400000000 ] - [ 0.0007611300000000, -0.0002389600000000, -0.0005390800000000 ] - [ 0.0000549200000000, 0.0001693900000000, 0.0000416800000000 ] - [ 0.0001471800000000, 0.0002094100000000, -0.0000183500000000 ] - [ 0.0000731400000000, 0.0002056100000000, 0.0000027700000000 ] - [ 0.0001147600000000, 0.0002694300000000, -0.0001077100000000 ] - [ 0.0011774400000000, 0.0012256700000000, -0.0001721900000000 ] - [ 0.0002362200000000, 0.0007257500000000, 0.0000913500000000 ] - [ 0.0001802700000000, 0.0005921500000000, -0.0019714500000000 ] - [ 0.0000767700000000, 0.0000841600000000, 0.0001822400000000 ] - [ -0.0002018500000000, 0.0000134200000000, 0.0006030100000000 ] - [ 0.0003347500000000, -0.0001235800000000, -0.0000414700000000 ] - [ 0.0003120500000000, -0.0000120900000000, -0.0000341700000000 ] - [ 0.0002573400000000, -0.0000276800000000, 0.0000290700000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003050600000000, -0.0000742400000000, 0.0015049100000000 ] - [ -0.0000465400000000, -0.0002548200000000, 0.0003868900000000 ] - [ -0.0000067500000000, -0.0000746000000000, 0.0004801900000000 ] - [ 0.0021301000000000, -0.0000711200000000, 0.0081049300000000 ] - [ 0.0000342500000000, 0.0004917600000000, 0.0005119000000000 ] - [ -0.0001246100000000, -0.0007202400000000, 0.0003716300000000 ] - [ 0.0022721100000000, 0.0066422400000000, 0.0067366600000000 ] - [ 0.0023500700000000, -0.0066340900000000, 0.0052987900000000 ] - [ 0.0001599100000000, 0.0000093300000000, 0.0001754500000000 ] - [ -0.0061441700000000, -0.0064481400000000, -0.0010364600000000 ] - [ -0.0051260600000000, 0.0054401900000000, -0.0000720900000000 ] - [ -0.0001315000000000, 0.0000158000000000, -0.0002314400000000 ] - [ 0.0003200500000000, 0.0000679700000000, 0.0010608900000000 ] - [ 0.0000567800000000, 0.0000828900000000, 0.0003647400000000 ] - [ 0.0001295600000000, 0.0002285300000000, 0.0004992700000000 ] - [ -0.0006747400000000, 0.0001356800000000, 0.0001691400000000 ] - [ -0.0003226800000000, 0.0002362800000000, 0.0000698200000000 ] - [ -0.0002396000000000, -0.0001092000000000, 0.0001670700000000 ] - [ -0.0001917500000000, 0.0005472200000000, 0.0005245300000000 ] - [ 0.0001202300000000, -0.0003958400000000, 0.0005374600000000 ] - [ 0.0001389800000000, 0.0001727700000000, 0.0001724400000000 ] - [ 0.0035145800000000, -0.0011072900000000, -0.0004325800000000 ] - [ 0.0011554100000000, 0.0006482200000000, -0.0001150100000000 ] - [ 0.0000439300000000, 0.0000977700000000, -0.0001807700000000 ] - [ -0.0200772900000000, -0.0087780200000000, -0.0072324200000000 ] - [ 0.0003128400000000, -0.0000329500000000, -0.0009244600000000 ] - [ 0.0001290200000000, 0.0005473500000000, -0.0010327100000000 ] - [ 0.0211353600000000, -0.0333830600000000, -0.3190079900000000 ] - [ 0.0000210500000000, 0.0002352500000000, -0.0000720600000000 ] - [ 0.0000519600000000, 0.0002654500000000, -0.0000768500000000 ] - [ 0.0002273500000000, 0.0000332100000000, 0.0011807400000000 ] - [ 0.0005050600000000, 0.0000709900000000, 0.0011843900000000 ] - [ 0.0002028300000000, 0.0000924100000000, 0.0007451800000000 ] - [ -0.0006187000000000, 0.0002175000000000, -0.0004107200000000 ] - [ -0.0003515100000000, 0.0000725000000000, -0.0004910300000000 ] - [ -0.0004372700000000, 0.0000464200000000, -0.0007644600000000 ] - [ 0.0020683800000000, -0.0004556700000000, 0.0057072400000000 ] - [ 0.0004118400000000, -0.0000172600000000, -0.0010073400000000 ] - [ 0.0005596800000000, 0.0002606500000000, -0.0010026700000000 ] - [ -0.0005519000000000, 0.0008933100000000, -0.0001111000000000 ] - [ -0.0003188100000000, -0.0001780700000000, 0.0005958400000000 ] - [ -0.0001532300000000, 0.0000090800000000, 0.0003236300000000 ] - [ 0.0003137400000000, -0.0000840100000000, 0.0008309000000000 ] - [ 0.0002490000000000, -0.0001285100000000, 0.0007976200000000 ] - [ 0.0001929500000000, -0.0000950300000000, 0.0007196500000000 ] - [ -0.0002885100000000, -0.0000214300000000, -0.0003696100000000 ] - [ -0.0003632300000000, -0.0001337000000000, -0.0005461400000000 ] - [ -0.0004153200000000, -0.0000450000000000, -0.0007707000000000 ] - [ 0.0317478200000000, 0.0142291000000000, 0.0396106500000000 ] - [ -0.0003004200000000, 0.0000281800000000, 0.0000217000000000 ] - [ -0.0002823600000000, 0.0001556300000000, 0.0005432100000000 ] - [ -0.0006462000000000, 0.0006589100000000, -0.0004591500000000 ] - [ -0.0006037400000000, -0.0006276600000000, -0.0001483200000000 ] - [ -0.0000275100000000, -0.0001011200000000, 0.0003120500000000 ] - [ -0.0004200400000000, -0.0008728900000000, -0.0005533200000000 ] - [ -0.0001482700000000, -0.0005980000000000, -0.0000686100000000 ] - [ -0.0001691200000000, -0.0004801400000000, 0.0000075200000000 ] - [ -0.0257267800000000, 0.0037445700000000, 0.0965290300000000 ] - [ 0.0001325400000000, 0.0004534700000000, 0.0004754300000000 ] - [ 0.0001730400000000, -0.0007713400000000, 0.0003507500000000 ] - [ -0.0001441700000000, -0.0002901600000000, -0.0013505800000000 ] - [ -0.0002328500000000, 0.0000162900000000, -0.0019064100000000 ] - [ -0.0003527200000000, -0.0001035000000000, -0.0005759800000000 ] - [ -0.0356409600000000, 0.0062613100000000, 0.1293485800000000 ] - [ -0.0000329400000000, -0.0012874000000000, 0.0001425800000000 ] - [ -0.0000171900000000, 0.0008402400000000, 0.0002496300000000 ] - [ 0.0004146700000000, 0.0002041700000000, -0.0005939800000000 ] - [ 0.0002528900000000, -0.0006669600000000, -0.0007594100000000 ] - [ 0.0001194900000000, -0.0002092800000000, -0.0001109700000000 ] - [ 0.0268188900000000, 0.0158236300000000, 0.0319211000000000 ] - [ -0.0002175900000000, -0.0003390500000000, 0.0009913300000000 ] - [ 0.0001308600000000, -0.0007252400000000, 0.0000535000000000 ] - [ -0.0015368100000000, -0.0006273900000000, -0.0006465100000000 ] - [ -0.0007202300000000, 0.0005816300000000, 0.0005876100000000 ] - [ -0.0006548200000000, -0.0007347300000000, 0.0004080300000000 ] - [ 0.0003716900000000, -0.0000223600000000, -0.0002635400000000 ] - [ 0.0002498100000000, 0.0001188800000000, -0.0001944500000000 ] - [ 0.0002888500000000, 0.0000601800000000, -0.0000443300000000 ] - [ 0.0010578800000000, -0.0001497800000000, 0.0009392500000000 ] - [ 0.0003442900000000, -0.0005155800000000, 0.0007422800000000 ] - [ 0.0000179400000000, 0.0002312900000000, 0.0007653800000000 ] - [ 0.0007106200000000, 0.0007668200000000, -0.0001762800000000 ] - [ 0.0003650400000000, -0.0002653800000000, -0.0007705300000000 ] - [ 0.0000934500000000, 0.0001500200000000, 0.0002565700000000 ] - [ -0.0001027200000000, 0.0004178800000000, -0.0000856400000000 ] - [ -0.0000766600000000, 0.0005391200000000, -0.0000344700000000 ] - [ -0.0001247900000000, 0.0005828400000000, -0.0000415600000000 ] - [ -0.0005045600000000, 0.0007248200000000, -0.0012773000000000 ] - [ 0.0000164600000000, 0.0002797700000000, -0.0000087400000000 ] - [ -0.0001320900000000, -0.0000255700000000, 0.0000772000000000 ] - [ -0.0004644400000000, 0.0000524700000000, -0.0009059500000000 ] - [ -0.0004111500000000, 0.0001913500000000, -0.0007996600000000 ] - [ -0.0003645800000000, 0.0000986400000000, -0.0005414800000000 ] - [ 0.0003449600000000, -0.0000044600000000, 0.0003151000000000 ] - [ 0.0005066500000000, 0.0002577100000000, -0.0002375700000000 ] - [ 0.0002038300000000, 0.0004472900000000, -0.0000493200000000 ] - [ 0.0000181200000000, 0.0002002900000000, -0.0000614300000000 ] - [ 0.0000490200000000, 0.0001874200000000, -0.0000128700000000 ] - [ 0.0000842600000000, 0.0002276700000000, -0.0000719900000000 ] - [ 0.0003226200000000, 0.0004151700000000, 0.0003608500000000 ] - [ 0.0009668200000000, 0.0009008200000000, 0.0022300400000000 ] - [ 0.0002897100000000, 0.0005689800000000, 0.0001322800000000 ] - [ 0.0013291300000000, 0.0008825800000000, 0.0019472800000000 ] - [ -0.0002430500000000, 0.0002588500000000, 0.0003340600000000 ] - [ -0.0000295000000000, -0.0003496500000000, 0.0002497100000000 ] - [ 0.0002997000000000, -0.0001077800000000, -0.0002544300000000 ] - [ 0.0003978700000000, 0.0000505100000000, -0.0001858500000000 ] - [ 0.0002915400000000, -0.0000515100000000, -0.0000454100000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003350000000000, -0.0001826200000000, -0.0013790400000000 ] - [ 0.0000774000000000, -0.0000015900000000, -0.0002654600000000 ] - [ 0.0000379800000000, -0.0001840400000000, -0.0003616600000000 ] - [ -0.0024492800000000, -0.0000944100000000, -0.0078028200000000 ] - [ -0.0003729500000000, -0.0006449600000000, -0.0003202500000000 ] - [ -0.0002120600000000, 0.0005614000000000, -0.0001775700000000 ] - [ -0.0019668800000000, -0.0068572600000000, -0.0065867700000000 ] - [ -0.0020309700000000, 0.0065536800000000, -0.0051694200000000 ] - [ 0.0001832800000000, -0.0001648800000000, 0.0000131200000000 ] - [ 0.0060801600000000, 0.0061836400000000, 0.0010909000000000 ] - [ 0.0050563800000000, -0.0056441300000000, 0.0001772600000000 ] - [ 0.0001033700000000, -0.0002760000000000, 0.0003443200000000 ] - [ -0.0002934000000000, 0.0001922200000000, -0.0009398800000000 ] - [ -0.0000279400000000, 0.0001729200000000, -0.0002448700000000 ] - [ -0.0001028500000000, 0.0000278600000000, -0.0003787700000000 ] - [ 0.0003281500000000, 0.0000227800000000, 0.0000161500000000 ] - [ -0.0000202300000000, -0.0000830300000000, 0.0001185400000000 ] - [ -0.0001088100000000, 0.0002599400000000, 0.0000271700000000 ] - [ 0.0005417900000000, -0.0003866700000000, -0.0003272400000000 ] - [ 0.0002288500000000, 0.0005492300000000, -0.0003459500000000 ] - [ 0.0002068700000000, -0.0000181000000000, 0.0000181400000000 ] - [ -0.0035279500000000, 0.0013773000000000, 0.0005213300000000 ] - [ -0.0011817300000000, -0.0004008600000000, 0.0002266400000000 ] - [ -0.0000712200000000, 0.0001574500000000, 0.0002957700000000 ] - [ 0.0209159900000000, 0.0088513600000000, 0.0055161600000000 ] - [ 0.0005238000000000, 0.0001175000000000, -0.0007185800000000 ] - [ 0.0007071300000000, -0.0004624400000000, -0.0006075800000000 ] - [ -0.0209258900000000, 0.0333347100000000, 0.3190617700000000 ] - [ -0.0003408900000000, -0.0000620700000000, 0.0013377700000000 ] - [ -0.0003737100000000, -0.0000913400000000, 0.0013336900000000 ] - [ 0.0000830900000000, 0.0001491500000000, 0.0000941700000000 ] - [ -0.0001882700000000, 0.0001140700000000, 0.0001003100000000 ] - [ 0.0001113900000000, 0.0000919900000000, 0.0005345600000000 ] - [ -0.0002058700000000, -0.0001351400000000, -0.0012216000000000 ] - [ -0.0004820100000000, 0.0000132800000000, -0.0011466200000000 ] - [ -0.0004045300000000, 0.0000451500000000, -0.0008707500000000 ] - [ -0.0012548600000000, 0.0002055900000000, -0.0073689500000000 ] - [ 0.0004287900000000, -0.0000613800000000, -0.0006356700000000 ] - [ 0.0002871600000000, -0.0003264900000000, -0.0006502800000000 ] - [ 0.0002314400000000, -0.0010627500000000, 0.0013469800000000 ] - [ -0.0000054700000000, -0.0000151400000000, 0.0006797400000000 ] - [ -0.0001714700000000, -0.0001989300000000, 0.0009393800000000 ] - [ 0.0000041100000000, -0.0001050800000000, 0.0004490500000000 ] - [ 0.0000579000000000, -0.0000637000000000, 0.0004751300000000 ] - [ 0.0001253500000000, -0.0000922400000000, 0.0005580500000000 ] - [ -0.0005517900000000, -0.0000583900000000, -0.0012757300000000 ] - [ -0.0004631800000000, 0.0000562400000000, -0.0010811400000000 ] - [ -0.0004254800000000, -0.0000358300000000, -0.0008765400000000 ] - [ -0.0317719600000000, -0.0138552300000000, -0.0392996100000000 ] - [ -0.0002205400000000, 0.0000848700000000, 0.0000154800000000 ] - [ -0.0002336700000000, -0.0000538700000000, -0.0005113700000000 ] - [ 0.0008743700000000, -0.0008900200000000, 0.0010977900000000 ] - [ 0.0008270200000000, 0.0003926900000000, 0.0007759600000000 ] - [ 0.0002569900000000, -0.0001308300000000, 0.0003228600000000 ] - [ 0.0001494800000000, -0.0002763400000000, 0.0005988600000000 ] - [ -0.0001119500000000, -0.0005574700000000, 0.0001124900000000 ] - [ -0.0000920500000000, -0.0006709700000000, 0.0000367100000000 ] - [ 0.0282055400000000, -0.0041922800000000, -0.1020537400000000 ] - [ -0.0002584300000000, -0.0008424800000000, -0.0004590800000000 ] - [ -0.0002906000000000, 0.0003907800000000, -0.0003321500000000 ] - [ -0.0005329200000000, 0.0000613700000000, 0.0006350600000000 ] - [ -0.0004342800000000, -0.0002396200000000, 0.0011880000000000 ] - [ -0.0003148200000000, -0.0001197400000000, -0.0001417600000000 ] - [ 0.0335716000000000, -0.0058923600000000, -0.1224854000000000 ] - [ 0.0006981200000000, 0.0010553300000000, -0.0008598400000000 ] - [ 0.0006775000000000, -0.0010507500000000, -0.0009628000000000 ] - [ -0.0002912400000000, -0.0005845200000000, 0.0006143900000000 ] - [ -0.0001220100000000, 0.0002766500000000, 0.0007780600000000 ] - [ 0.0000097400000000, -0.0001773900000000, 0.0001288200000000 ] - [ -0.0274999100000000, -0.0174330200000000, -0.0322632400000000 ] - [ 0.0004824300000000, -0.0008126800000000, -0.0009470100000000 ] - [ 0.0001302200000000, -0.0004283100000000, -0.0000150300000000 ] - [ 0.0013444000000000, 0.0003943100000000, 0.0012897300000000 ] - [ 0.0004968500000000, -0.0008159800000000, 0.0000441500000000 ] - [ 0.0004298700000000, 0.0005004100000000, 0.0002273400000000 ] - [ 0.0001487500000000, 0.0001280800000000, 0.0002935500000000 ] - [ 0.0002743700000000, -0.0000123300000000, 0.0002325600000000 ] - [ 0.0002324700000000, 0.0000487100000000, 0.0000845700000000 ] - [ -0.0015472500000000, 0.0000049300000000, -0.0008783100000000 ] - [ -0.0008535900000000, 0.0003980500000000, -0.0006942400000000 ] - [ -0.0005325200000000, -0.0003304300000000, -0.0007159700000000 ] - [ -0.0004682900000000, -0.0005367700000000, 0.0007934000000000 ] - [ -0.0001333700000000, 0.0004966800000000, 0.0013969000000000 ] - [ 0.0001367100000000, 0.0000866500000000, 0.0003744300000000 ] - [ -0.0001617000000000, 0.0007269400000000, 0.0001331700000000 ] - [ -0.0001852000000000, 0.0006159800000000, 0.0000774400000000 ] - [ -0.0001408900000000, 0.0005725100000000, 0.0000879000000000 ] - [ 0.0003567500000000, -0.0002929700000000, 0.0013011500000000 ] - [ -0.0001348500000000, 0.0001084400000000, 0.0000234000000000 ] - [ 0.0000108200000000, 0.0004004000000000, -0.0000551700000000 ] - [ -0.0002045600000000, 0.0001707100000000, 0.0001721900000000 ] - [ -0.0002552900000000, 0.0000334400000000, 0.0000787200000000 ] - [ -0.0003024400000000, 0.0001269400000000, -0.0001818400000000 ] - [ 0.0003325300000000, 0.0002282100000000, -0.0010274400000000 ] - [ 0.0001665500000000, -0.0000290900000000, -0.0004780300000000 ] - [ 0.0004666000000000, -0.0002202200000000, -0.0006711600000000 ] - [ 0.0001083600000000, 0.0001833000000000, 0.0000882700000000 ] - [ 0.0000796000000000, 0.0002014000000000, 0.0000312600000000 ] - [ 0.0000453600000000, 0.0001606900000000, 0.0000916300000000 ] - [ -0.0000599200000000, 0.0007317300000000, -0.0003191100000000 ] - [ -0.0006720600000000, 0.0002480000000000, -0.0021714100000000 ] - [ -0.0000287300000000, 0.0005892100000000, -0.0000912200000000 ] - [ -0.0015427300000000, -0.0006487500000000, -0.0013245500000000 ] - [ 0.0000099500000000, -0.0000222100000000, 0.0002998800000000 ] - [ -0.0002066400000000, 0.0005812300000000, 0.0003974800000000 ] - [ 0.0002286500000000, 0.0000029000000000, 0.0002854100000000 ] - [ 0.0001236200000000, -0.0001580700000000, 0.0002240200000000 ] - [ 0.0002334500000000, -0.0000548700000000, 0.0000834600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003495600000000, -0.0001401600000000, 0.0003171400000000 ] - [ 0.0000967500000000, -0.0002584200000000, 0.0000102500000000 ] - [ 0.0001357400000000, -0.0001301600000000, 0.0000210700000000 ] - [ 0.0003300400000000, 0.0001342500000000, 0.0003847400000000 ] - [ 0.0002526900000000, -0.0000145900000000, 0.0001660800000000 ] - [ 0.0000841700000000, -0.0001070900000000, 0.0000748200000000 ] - [ 0.0011826400000000, -0.0003975700000000, -0.0010035700000000 ] - [ 0.0005817200000000, 0.0003757400000000, -0.0009238800000000 ] - [ 0.0001682000000000, 0.0000257800000000, 0.0000370900000000 ] - [ -0.0006624700000000, -0.0010318200000000, 0.0014140000000000 ] - [ -0.0013272500000000, 0.0008194000000000, 0.0007822000000000 ] - [ -0.0002038100000000, -0.0000216000000000, 0.0001108800000000 ] - [ -0.0002255900000000, 0.0002089900000000, -0.0003801100000000 ] - [ -0.0000344400000000, 0.0001723800000000, 0.0000012700000000 ] - [ -0.0001062800000000, 0.0000045100000000, 0.0000185100000000 ] - [ -0.0007984900000000, 0.0001055900000000, -0.0003169100000000 ] - [ -0.0005081100000000, -0.0000642500000000, -0.0001493600000000 ] - [ -0.0005543100000000, 0.0001054500000000, -0.0000974200000000 ] - [ -0.0008180200000000, 0.0001161300000000, 0.0001175900000000 ] - [ -0.0004260800000000, 0.0001420700000000, -0.0002386700000000 ] - [ 0.0001623400000000, 0.0001920800000000, 0.0001029200000000 ] - [ 0.0031496100000000, -0.0031826400000000, 0.0030572300000000 ] - [ 0.0042117600000000, 0.0055022400000000, 0.0052096300000000 ] - [ 0.0001439700000000, 0.0001796800000000, 0.0001901200000000 ] - [ 0.0368657200000000, 0.0026029600000000, -0.0287983500000000 ] - [ 0.0005419000000000, 0.0000299500000000, -0.0006268700000000 ] - [ 0.0007818000000000, 0.0002267200000000, -0.0006035900000000 ] - [ 0.0986530500000000, 0.0363623200000000, 0.0316034700000000 ] - [ 0.0002194200000000, 0.0006048200000000, 0.0006046300000000 ] - [ 0.0001643400000000, 0.0000064000000000, 0.0005964100000000 ] - [ 0.0001079800000000, 0.0000477000000000, 0.0006531000000000 ] - [ 0.0000145400000000, 0.0001027200000000, 0.0005280900000000 ] - [ 0.0001565300000000, 0.0000854600000000, 0.0006108000000000 ] - [ -0.0003237700000000, -0.0000014900000000, -0.0007438100000000 ] - [ -0.0004358100000000, 0.0000812700000000, -0.0008053200000000 ] - [ -0.0004244900000000, 0.0000393400000000, -0.0008274300000000 ] - [ -0.0011079100000000, 0.0018676800000000, -0.0013272000000000 ] - [ 0.0000574800000000, 0.0000847200000000, -0.0008961500000000 ] - [ 0.0003024500000000, -0.0002073600000000, -0.0007822000000000 ] - [ -0.0031576900000000, 0.0003342700000000, 0.0019279300000000 ] - [ -0.0003775200000000, 0.0000380200000000, 0.0012264900000000 ] - [ -0.0006820300000000, -0.0001270900000000, 0.0009013700000000 ] - [ -0.0000107200000000, -0.0001712400000000, 0.0006064400000000 ] - [ -0.0000258400000000, -0.0001492200000000, 0.0004993000000000 ] - [ 0.0001232300000000, -0.0000948800000000, 0.0006064800000000 ] - [ -0.0007308400000000, -0.0000698900000000, -0.0010401800000000 ] - [ -0.0007064700000000, -0.0000960200000000, -0.0010176500000000 ] - [ -0.0004320100000000, -0.0000269700000000, -0.0008870500000000 ] - [ -0.1548505000000000, -0.0513488100000000, -0.0052813100000000 ] - [ -0.0008672700000000, 0.0004002400000000, -0.0005724600000000 ] - [ -0.0008664500000000, -0.0003808800000000, -0.0004270100000000 ] - [ -0.0007578600000000, -0.0000771500000000, 0.0021064100000000 ] - [ -0.0005622100000000, -0.0004703100000000, 0.0011840700000000 ] - [ 0.0000280200000000, -0.0000218400000000, 0.0004644800000000 ] - [ -0.0002686300000000, -0.0007162600000000, -0.0003175900000000 ] - [ -0.0001525900000000, -0.0005874800000000, 0.0000159800000000 ] - [ -0.0001922700000000, -0.0005397800000000, 0.0000731300000000 ] - [ -0.0012519800000000, 0.0022551700000000, 0.0093227500000000 ] - [ -0.0002182100000000, -0.0003272300000000, 0.0001056600000000 ] - [ -0.0003119900000000, -0.0000913500000000, -0.0000798500000000 ] - [ -0.0005621100000000, -0.0001982600000000, 0.0000618600000000 ] - [ -0.0005173400000000, -0.0000624500000000, -0.0002695300000000 ] - [ -0.0003456100000000, -0.0001006300000000, -0.0002857200000000 ] - [ 0.0062832200000000, 0.0012001200000000, -0.0069975300000000 ] - [ 0.0003237800000000, -0.0006228800000000, -0.0005118000000000 ] - [ 0.0001141200000000, 0.0001641000000000, -0.0003075700000000 ] - [ 0.0001020100000000, -0.0000911300000000, -0.0000129000000000 ] - [ 0.0001418900000000, -0.0003298800000000, -0.0001124600000000 ] - [ 0.0000616400000000, -0.0002062100000000, 0.0000164800000000 ] - [ 0.0000006800000000, 0.0013283900000000, 0.0008921100000000 ] - [ 0.0004398500000000, -0.0013259800000000, 0.0002664100000000 ] - [ 0.0001092000000000, -0.0006241100000000, 0.0000263400000000 ] - [ -0.0002238800000000, -0.0004693100000000, 0.0010748200000000 ] - [ -0.0000549300000000, -0.0002346500000000, 0.0003061000000000 ] - [ 0.0000162200000000, 0.0000366800000000, 0.0001921500000000 ] - [ 0.0002138400000000, 0.0001126300000000, 0.0000064900000000 ] - [ 0.0002145900000000, 0.0000315800000000, 0.0000870000000000 ] - [ 0.0002465900000000, 0.0000717900000000, 0.0000522900000000 ] - [ 0.0005682100000000, -0.0003328800000000, -0.0001313400000000 ] - [ -0.0001274200000000, -0.0001457800000000, 0.0000980800000000 ] - [ -0.0000021900000000, 0.0000792000000000, 0.0002099700000000 ] - [ 0.0003755900000000, 0.0001247100000000, -0.0000151900000000 ] - [ 0.0003089100000000, 0.0000709200000000, 0.0000896400000000 ] - [ 0.0002049100000000, 0.0001561300000000, 0.0002982300000000 ] - [ 0.0000014900000000, 0.0006396500000000, 0.0000089200000000 ] - [ -0.0000112100000000, 0.0005773400000000, 0.0000105100000000 ] - [ -0.0001046300000000, 0.0005853600000000, 0.0000506000000000 ] - [ 0.0014142600000000, -0.0006194600000000, 0.0002621600000000 ] - [ 0.0000572600000000, 0.0000763900000000, -0.0001699600000000 ] - [ 0.0000736600000000, 0.0004166800000000, -0.0001671200000000 ] - [ -0.0001420400000000, 0.0001376400000000, -0.0002109500000000 ] - [ -0.0002064100000000, 0.0000676700000000, -0.0000898700000000 ] - [ -0.0002972600000000, 0.0001118100000000, -0.0003150900000000 ] - [ 0.0048745100000000, 0.0004957200000000, -0.0006572200000000 ] - [ 0.0020131400000000, 0.0015869000000000, -0.0014327400000000 ] - [ 0.0018279700000000, -0.0010409400000000, -0.0010484000000000 ] - [ 0.0001341100000000, 0.0001884100000000, 0.0001291800000000 ] - [ 0.0001779400000000, 0.0002236900000000, 0.0001981700000000 ] - [ 0.0000668500000000, 0.0001912300000000, 0.0000426700000000 ] - [ 0.0005854200000000, -0.0002962800000000, -0.0005620800000000 ] - [ 0.0112292900000000, 0.0044096500000000, -0.0077697200000000 ] - [ 0.0001023400000000, 0.0005026300000000, -0.0000204300000000 ] - [ -0.0050913200000000, 0.0006896800000000, -0.0015475500000000 ] - [ -0.0000512500000000, 0.0000519900000000, 0.0004014900000000 ] - [ -0.0000818800000000, 0.0000979300000000, 0.0002332400000000 ] - [ 0.0004202600000000, -0.0001220600000000, 0.0000431600000000 ] - [ 0.0003702500000000, 0.0000451800000000, 0.0000053900000000 ] - [ 0.0002597600000000, -0.0000494000000000, 0.0000631100000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003203000000000, -0.0001225100000000, -0.0001898700000000 ] - [ -0.0000666600000000, -0.0000003900000000, 0.0001160000000000 ] - [ -0.0001056300000000, -0.0001284800000000, 0.0001048200000000 ] - [ -0.0006871600000000, -0.0002944900000000, -0.0001863600000000 ] - [ -0.0006021200000000, -0.0001373000000000, 0.0000276500000000 ] - [ -0.0004337000000000, -0.0000483800000000, 0.0001173700000000 ] - [ -0.0008335100000000, 0.0002516900000000, 0.0012066800000000 ] - [ -0.0002266800000000, -0.0005559800000000, 0.0011284500000000 ] - [ 0.0001786600000000, -0.0001789600000000, 0.0001550200000000 ] - [ 0.0006363300000000, 0.0007751900000000, -0.0012995300000000 ] - [ 0.0013043300000000, -0.0010916300000000, -0.0006631700000000 ] - [ 0.0001737000000000, -0.0002363800000000, 0.0000137500000000 ] - [ 0.0002595600000000, 0.0000491300000000, 0.0005085300000000 ] - [ 0.0000661800000000, 0.0000878200000000, 0.0001235800000000 ] - [ 0.0001386200000000, 0.0002572200000000, 0.0001077600000000 ] - [ 0.0004552900000000, 0.0000479500000000, 0.0005113600000000 ] - [ 0.0001616600000000, 0.0002211200000000, 0.0003443500000000 ] - [ 0.0002066300000000, 0.0000498300000000, 0.0002938600000000 ] - [ 0.0011630000000000, 0.0000405700000000, 0.0000757500000000 ] - [ 0.0007841000000000, 0.0000216200000000, 0.0004144300000000 ] - [ 0.0001870200000000, -0.0000336600000000, 0.0000896500000000 ] - [ -0.0031362300000000, 0.0032837000000000, -0.0028684300000000 ] - [ -0.0041853700000000, -0.0050357300000000, -0.0049614800000000 ] - [ -0.0001780600000000, 0.0000820300000000, -0.0000632500000000 ] - [ -0.0356878600000000, -0.0024040000000000, 0.0263592700000000 ] - [ 0.0002928900000000, 0.0000569200000000, -0.0010095300000000 ] - [ 0.0000530900000000, -0.0001384100000000, -0.0010350500000000 ] - [ -0.1045215900000000, -0.0388023100000000, -0.0319698200000000 ] - [ -0.0005461300000000, -0.0004209900000000, 0.0006647700000000 ] - [ -0.0004881500000000, 0.0001816100000000, 0.0006751000000000 ] - [ 0.0002058800000000, 0.0001349600000000, 0.0006199500000000 ] - [ 0.0002979500000000, 0.0000791400000000, 0.0007447800000000 ] - [ 0.0001490300000000, 0.0000999000000000, 0.0006579900000000 ] - [ -0.0005145500000000, 0.0000867300000000, -0.0009032500000000 ] - [ -0.0004061800000000, 0.0000064000000000, -0.0008359400000000 ] - [ -0.0004094800000000, 0.0000450700000000, -0.0008061000000000 ] - [ 0.0020031400000000, -0.0019973300000000, -0.0003067300000000 ] - [ 0.0007785600000000, -0.0001627900000000, -0.0007254000000000 ] - [ 0.0005452300000000, 0.0001323100000000, -0.0008630600000000 ] - [ 0.0028390800000000, -0.0005206800000000, -0.0006654600000000 ] - [ 0.0000620400000000, -0.0002329100000000, 0.0000441700000000 ] - [ 0.0003563500000000, -0.0000612100000000, 0.0003626000000000 ] - [ 0.0003258900000000, -0.0000165200000000, 0.0006668300000000 ] - [ 0.0003314600000000, -0.0000411500000000, 0.0007703100000000 ] - [ 0.0001838800000000, -0.0000965700000000, 0.0006620700000000 ] - [ -0.0001111400000000, -0.0000100600000000, -0.0006077600000000 ] - [ -0.0001184500000000, 0.0000176400000000, -0.0006140100000000 ] - [ -0.0003998900000000, -0.0000497500000000, -0.0007545200000000 ] - [ 0.1595457300000000, 0.0540237000000000, 0.0078132900000000 ] - [ 0.0003504900000000, -0.0002969700000000, 0.0006322400000000 ] - [ 0.0003575700000000, 0.0004966000000000, 0.0004861400000000 ] - [ 0.0009913100000000, -0.0001501600000000, -0.0014649100000000 ] - [ 0.0007858800000000, 0.0002326800000000, -0.0005814900000000 ] - [ 0.0002021600000000, -0.0002096200000000, 0.0001677100000000 ] - [ 0.0000029100000000, -0.0004447500000000, 0.0003667100000000 ] - [ -0.0001087300000000, -0.0005689800000000, 0.0000305000000000 ] - [ -0.0000675700000000, -0.0006100200000000, -0.0000270800000000 ] - [ 0.0011775400000000, -0.0026555900000000, -0.0093071100000000 ] - [ 0.0000851300000000, -0.0000631000000000, -0.0000784700000000 ] - [ 0.0001851800000000, -0.0002994500000000, 0.0000978000000000 ] - [ -0.0001042400000000, -0.0000287400000000, -0.0007806500000000 ] - [ -0.0001466500000000, -0.0001586300000000, -0.0004384600000000 ] - [ -0.0003192500000000, -0.0001232800000000, -0.0004166700000000 ] - [ -0.0057753900000000, -0.0014624300000000, 0.0064451800000000 ] - [ 0.0003481300000000, 0.0003992400000000, -0.0002015800000000 ] - [ 0.0005538600000000, -0.0003892500000000, -0.0003966500000000 ] - [ 0.0000242400000000, -0.0002921300000000, 0.0000347900000000 ] - [ -0.0000105900000000, -0.0000585000000000, 0.0001236700000000 ] - [ 0.0000692700000000, -0.0001837700000000, -0.0000044700000000 ] - [ 0.0001510800000000, -0.0025942100000000, -0.0009485400000000 ] - [ -0.0001723900000000, 0.0001801200000000, -0.0002113800000000 ] - [ 0.0001474900000000, -0.0005301900000000, 0.0000223600000000 ] - [ -0.0000091500000000, 0.0002441000000000, -0.0004513400000000 ] - [ -0.0001755800000000, 0.0000069300000000, 0.0003232900000000 ] - [ -0.0002523000000000, -0.0002737000000000, 0.0004510900000000 ] - [ 0.0002973200000000, -0.0000046400000000, 0.0000357200000000 ] - [ 0.0002897200000000, 0.0000814900000000, -0.0000340800000000 ] - [ 0.0002623300000000, 0.0000400300000000, -0.0000000800000000 ] - [ -0.0010905100000000, 0.0002201700000000, 0.0002071400000000 ] - [ -0.0003883900000000, 0.0000324700000000, -0.0000341800000000 ] - [ -0.0004955600000000, -0.0001982600000000, -0.0001541600000000 ] - [ -0.0001445600000000, 0.0001060200000000, 0.0006612700000000 ] - [ -0.0000793000000000, 0.0001614000000000, 0.0005496500000000 ] - [ 0.0000258400000000, 0.0000740000000000, 0.0003359100000000 ] - [ -0.0002621900000000, 0.0005111900000000, 0.0000361700000000 ] - [ -0.0002510700000000, 0.0005765800000000, 0.0000384300000000 ] - [ -0.0001611400000000, 0.0005671700000000, -0.0000017800000000 ] - [ -0.0015762100000000, 0.0010260600000000, -0.0002423900000000 ] - [ -0.0001939400000000, 0.0003131600000000, 0.0001836800000000 ] - [ -0.0001975800000000, -0.0000333800000000, 0.0001741200000000 ] - [ -0.0005249400000000, 0.0000855400000000, -0.0005015200000000 ] - [ -0.0004621500000000, 0.0001572900000000, -0.0006146300000000 ] - [ -0.0003707200000000, 0.0001113500000000, -0.0003966800000000 ] - [ -0.0041715500000000, -0.0002672100000000, -0.0000235400000000 ] - [ -0.0013514200000000, -0.0013797100000000, 0.0007271200000000 ] - [ -0.0011803000000000, 0.0012808700000000, 0.0003575800000000 ] - [ -0.0000051000000000, 0.0001973500000000, -0.0001098200000000 ] - [ -0.0000360700000000, 0.0001709400000000, -0.0001835200000000 ] - [ 0.0000700600000000, 0.0001997500000000, -0.0000263900000000 ] - [ -0.0003340200000000, 0.0014556000000000, 0.0006142400000000 ] - [ -0.0108463500000000, -0.0031726600000000, 0.0076901200000000 ] - [ 0.0001579200000000, 0.0006548800000000, 0.0000710100000000 ] - [ 0.0048505600000000, -0.0004567200000000, 0.0020349800000000 ] - [ -0.0001783600000000, 0.0001788400000000, 0.0002334400000000 ] - [ -0.0001487700000000, 0.0001311300000000, 0.0004045800000000 ] - [ 0.0000920000000000, 0.0000132400000000, 0.0000004900000000 ] - [ 0.0001496500000000, -0.0001536000000000, 0.0000521800000000 ] - [ 0.0002580000000000, -0.0000601700000000, -0.0000091400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000393200000000, 0.0000091600000000, 0.0001630600000000 ] - [ 0.0000453900000000, -0.0001863300000000, 0.0002231900000000 ] - [ 0.0000054800000000, -0.0004070600000000, 0.0000377100000000 ] - [ -0.0003096800000000, 0.0013574900000000, 0.0002010900000000 ] - [ 0.0001249800000000, -0.0005084200000000, -0.0007588000000000 ] - [ -0.0003160800000000, -0.0005912800000000, 0.0002607400000000 ] - [ 0.0004959700000000, 0.0000069500000000, -0.0002333600000000 ] - [ 0.0010673200000000, 0.0004524500000000, 0.0012283600000000 ] - [ 0.0003400100000000, -0.0008066200000000, 0.0002031900000000 ] - [ -0.0001696700000000, -0.0003083400000000, 0.0004052300000000 ] - [ 0.0007193800000000, 0.0007811300000000, -0.0001187800000000 ] - [ 0.0001263000000000, -0.0009560400000000, 0.0000761900000000 ] - [ -0.0000117800000000, 0.0004653300000000, -0.0000902800000000 ] - [ 0.0000237600000000, 0.0000345000000000, 0.0001662200000000 ] - [ -0.0000075200000000, -0.0001052600000000, -0.0000232600000000 ] - [ -0.0002739500000000, 0.0008487800000000, 0.0000184000000000 ] - [ -0.0005262300000000, -0.0002681600000000, -0.0002837700000000 ] - [ 0.0001445900000000, -0.0004168700000000, 0.0005124000000000 ] - [ 0.0000303000000000, 0.0002545900000000, -0.0003005200000000 ] - [ -0.0001300300000000, 0.0005641900000000, 0.0002521200000000 ] - [ 0.0001067600000000, -0.0005715000000000, 0.0001690800000000 ] - [ -0.0042792700000000, 0.0079304400000000, -0.0055761500000000 ] - [ 0.0039243600000000, 0.0090157100000000, 0.0054351400000000 ] - [ -0.0000996900000000, -0.0013906600000000, -0.0000549900000000 ] - [ 0.0027801400000000, 0.0207745600000000, 0.0017624700000000 ] - [ -0.0004007300000000, -0.0004559500000000, -0.0001709400000000 ] - [ 0.0002094700000000, -0.0002219200000000, -0.0014117300000000 ] - [ 0.0353017500000000, 0.0349385000000000, 0.0146310400000000 ] - [ 0.0007910600000000, -0.0008313400000000, 0.0007408400000000 ] - [ -0.0006660200000000, -0.0001254700000000, 0.0006039400000000 ] - [ 0.0001182900000000, 0.0000911200000000, 0.0006992800000000 ] - [ 0.0001054000000000, 0.0000685700000000, 0.0005622500000000 ] - [ 0.0002221500000000, 0.0000736100000000, 0.0006362900000000 ] - [ -0.0003921700000000, 0.0000227400000000, -0.0007779100000000 ] - [ -0.0004628400000000, 0.0000653000000000, -0.0008481500000000 ] - [ -0.0003582600000000, 0.0000276500000000, -0.0008270300000000 ] - [ 0.0003957300000000, 0.0023551400000000, -0.0013763800000000 ] - [ 0.0006242600000000, -0.0001668000000000, -0.0005896800000000 ] - [ 0.0005998100000000, -0.0000952600000000, -0.0009148600000000 ] - [ -0.0010861400000000, -0.0001398000000000, 0.0007213100000000 ] - [ -0.0003166000000000, 0.0000804700000000, 0.0010939300000000 ] - [ 0.0002642000000000, -0.0000581500000000, 0.0003477700000000 ] - [ 0.0003064500000000, -0.0000285600000000, 0.0006913900000000 ] - [ 0.0000021400000000, -0.0001392500000000, 0.0005316600000000 ] - [ 0.0001026600000000, -0.0001258700000000, 0.0006323300000000 ] - [ -0.0000085700000000, 0.0000523100000000, -0.0003773500000000 ] - [ -0.0006466200000000, 0.0000293400000000, -0.0012705500000000 ] - [ -0.0005296900000000, -0.0000782900000000, -0.0008812200000000 ] - [ -0.0527455800000000, -0.0588789400000000, -0.0194233000000000 ] - [ -0.0006908900000000, 0.0016560600000000, -0.0006676900000000 ] - [ 0.0000933900000000, 0.0016363000000000, 0.0005577100000000 ] - [ 0.0009701000000000, 0.0001060200000000, -0.0019446900000000 ] - [ -0.0004045000000000, -0.0009590600000000, 0.0022549200000000 ] - [ 0.0000766500000000, 0.0002883100000000, 0.0004851500000000 ] - [ -0.0001942600000000, -0.0008155900000000, -0.0002075700000000 ] - [ -0.0001212800000000, -0.0004103500000000, 0.0000854700000000 ] - [ -0.0001441200000000, -0.0005175700000000, -0.0000043300000000 ] - [ 0.0024593800000000, -0.0027210100000000, 0.0073271300000000 ] - [ -0.0002006000000000, 0.0007555700000000, -0.0004897800000000 ] - [ 0.0000590300000000, 0.0000178200000000, 0.0000451800000000 ] - [ -0.0004021300000000, -0.0001234300000000, -0.0003601500000000 ] - [ -0.0002967100000000, -0.0001827400000000, -0.0004242700000000 ] - [ -0.0003057900000000, 0.0000350400000000, -0.0004150700000000 ] - [ 0.0019499100000000, -0.0030027000000000, -0.0027513600000000 ] - [ -0.0004695900000000, 0.0006778200000000, 0.0001996400000000 ] - [ 0.0004428100000000, 0.0002182600000000, -0.0005267600000000 ] - [ 0.0000908200000000, -0.0001600200000000, -0.0000076900000000 ] - [ 0.0000684400000000, -0.0003793700000000, -0.0000226500000000 ] - [ 0.0000365100000000, -0.0000510200000000, 0.0000237000000000 ] - [ 0.0033792700000000, -0.0078740500000000, 0.0015938300000000 ] - [ -0.0004357900000000, -0.0005611600000000, -0.0002374100000000 ] - [ 0.0001951500000000, -0.0001846500000000, 0.0000423900000000 ] - [ -0.0004599000000000, -0.0003464200000000, 0.0007588500000000 ] - [ -0.0000297300000000, -0.0000794000000000, 0.0000577000000000 ] - [ -0.0003129900000000, 0.0000299300000000, 0.0005737600000000 ] - [ 0.0002793800000000, 0.0000327000000000, -0.0000208600000000 ] - [ 0.0001949000000000, 0.0000340200000000, 0.0001017600000000 ] - [ 0.0002389600000000, 0.0001377000000000, 0.0000434600000000 ] - [ 0.0000134100000000, -0.0001715900000000, 0.0000058900000000 ] - [ -0.0001697500000000, -0.0001102100000000, 0.0001600200000000 ] - [ -0.0003911100000000, 0.0001563600000000, -0.0001090900000000 ] - [ 0.0001569600000000, 0.0000335100000000, 0.0002013000000000 ] - [ 0.0000856300000000, -0.0000415300000000, 0.0003997400000000 ] - [ 0.0001222900000000, 0.0003675200000000, 0.0003159400000000 ] - [ -0.0001775700000000, 0.0004316500000000, 0.0000757800000000 ] - [ -0.0000627700000000, 0.0005787500000000, 0.0000083200000000 ] - [ -0.0001431900000000, 0.0007349100000000, -0.0000110300000000 ] - [ 0.0007401700000000, -0.0007607800000000, 0.0002470500000000 ] - [ -0.0002812200000000, 0.0002222800000000, -0.0003273300000000 ] - [ 0.0000477600000000, 0.0002281200000000, 0.0003131600000000 ] - [ -0.0004123000000000, 0.0000659500000000, -0.0004841700000000 ] - [ -0.0002226800000000, -0.0000049600000000, -0.0001776700000000 ] - [ -0.0003170800000000, 0.0002446900000000, -0.0003412500000000 ] - [ 0.0011736700000000, -0.0025995900000000, -0.0007727500000000 ] - [ 0.0019738600000000, 0.0022214300000000, -0.0010464900000000 ] - [ -0.0012875500000000, 0.0023427600000000, 0.0005813200000000 ] - [ -0.0000676600000000, 0.0000755600000000, -0.0000878800000000 ] - [ 0.0001973100000000, 0.0001344000000000, 0.0001856200000000 ] - [ 0.0000869600000000, 0.0003545700000000, -0.0000244800000000 ] - [ -0.0004858900000000, 0.0015359400000000, 0.0008490600000000 ] - [ 0.0066482000000000, -0.0002076200000000, -0.0039788500000000 ] - [ 0.0003336000000000, 0.0009836200000000, 0.0001348700000000 ] - [ 0.0003625000000000, -0.0066650000000000, 0.0005401700000000 ] - [ 0.0002519700000000, 0.0000869600000000, -0.0002102400000000 ] - [ -0.0002543000000000, 0.0002412400000000, 0.0006274200000000 ] - [ 0.0001888100000000, -0.0001050400000000, -0.0002230100000000 ] - [ 0.0003552300000000, -0.0000998600000000, 0.0003235000000000 ] - [ 0.0002666800000000, 0.0000310600000000, 0.0000571300000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000651800000000, -0.0002728100000000, -0.0000537400000000 ] - [ -0.0000134700000000, -0.0000681500000000, -0.0000982500000000 ] - [ 0.0000281400000000, 0.0001444400000000, 0.0000868500000000 ] - [ -0.0000268500000000, -0.0015046100000000, -0.0000254600000000 ] - [ -0.0004694900000000, 0.0003502400000000, 0.0009418400000000 ] - [ -0.0000312700000000, 0.0004344000000000, -0.0000707900000000 ] - [ -0.0001426500000000, -0.0001650900000000, 0.0004251300000000 ] - [ -0.0007155900000000, -0.0005988100000000, -0.0010282400000000 ] - [ 0.0000122900000000, 0.0006480900000000, -0.0000083600000000 ] - [ 0.0001390200000000, 0.0000463500000000, -0.0002755700000000 ] - [ -0.0007471700000000, -0.0010337600000000, 0.0002448100000000 ] - [ -0.0001539500000000, 0.0006933900000000, 0.0000484200000000 ] - [ 0.0000451400000000, -0.0002044500000000, 0.0002112100000000 ] - [ 0.0000083100000000, 0.0002263300000000, -0.0000420300000000 ] - [ 0.0000393900000000, 0.0003634700000000, 0.0001461800000000 ] - [ -0.0000805200000000, -0.0006913900000000, 0.0001673700000000 ] - [ 0.0001750000000000, 0.0004202500000000, 0.0004727900000000 ] - [ -0.0004960300000000, 0.0005738000000000, -0.0003187200000000 ] - [ 0.0003237000000000, -0.0001129200000000, 0.0004975500000000 ] - [ 0.0004863200000000, -0.0003938800000000, -0.0000566900000000 ] - [ 0.0002404300000000, 0.0007261400000000, 0.0000250600000000 ] - [ 0.0044916000000000, -0.0079182000000000, 0.0059200100000000 ] - [ -0.0036930600000000, -0.0084576800000000, -0.0050722300000000 ] - [ 0.0000630700000000, 0.0016454800000000, 0.0001782500000000 ] - [ -0.0021098500000000, -0.0206153000000000, -0.0029117500000000 ] - [ 0.0012224600000000, 0.0005340400000000, -0.0014480400000000 ] - [ 0.0006218500000000, 0.0003102000000000, -0.0002156800000000 ] - [ -0.0362431100000000, -0.0346051900000000, -0.0134609000000000 ] - [ -0.0010945300000000, 0.0009980800000000, 0.0005325700000000 ] - [ 0.0003572000000000, 0.0003143400000000, 0.0006630700000000 ] - [ 0.0001924500000000, 0.0000913100000000, 0.0005721600000000 ] - [ 0.0002060100000000, 0.0001143200000000, 0.0007115800000000 ] - [ 0.0000853000000000, 0.0001109400000000, 0.0006290200000000 ] - [ -0.0004457400000000, 0.0000631500000000, -0.0008652400000000 ] - [ -0.0003794100000000, 0.0000238600000000, -0.0007911000000000 ] - [ -0.0004782600000000, 0.0000589000000000, -0.0008080800000000 ] - [ 0.0004473300000000, -0.0024491700000000, -0.0002581100000000 ] - [ 0.0002097300000000, 0.0000876200000000, -0.0010306000000000 ] - [ 0.0002427900000000, 0.0000154100000000, -0.0007276600000000 ] - [ 0.0007718900000000, -0.0000598700000000, 0.0005681200000000 ] - [ -0.0000027800000000, -0.0002734900000000, 0.0001815300000000 ] - [ -0.0005918100000000, -0.0001299900000000, 0.0009161500000000 ] - [ 0.0000066600000000, -0.0001600100000000, 0.0005798000000000 ] - [ 0.0003035700000000, -0.0000517200000000, 0.0007381700000000 ] - [ 0.0002078700000000, -0.0000633200000000, 0.0006341300000000 ] - [ -0.0008329700000000, -0.0001326900000000, -0.0012713500000000 ] - [ -0.0001865800000000, -0.0001071600000000, -0.0003689000000000 ] - [ -0.0003076900000000, -0.0000008700000000, -0.0007629700000000 ] - [ 0.0525743200000000, 0.0586705200000000, 0.0188071500000000 ] - [ 0.0001785000000000, -0.0015193800000000, 0.0007253400000000 ] - [ -0.0006032200000000, -0.0015376300000000, -0.0005051700000000 ] - [ -0.0007431200000000, -0.0003388800000000, 0.0026006200000000 ] - [ 0.0006240200000000, 0.0007245600000000, -0.0016055200000000 ] - [ 0.0001524300000000, -0.0005169800000000, 0.0001455500000000 ] - [ -0.0000698300000000, -0.0003470600000000, 0.0002583400000000 ] - [ -0.0001397900000000, -0.0007495400000000, -0.0000361900000000 ] - [ -0.0001153400000000, -0.0006321500000000, 0.0000513200000000 ] - [ -0.0025804600000000, 0.0024170400000000, -0.0073180700000000 ] - [ 0.0000655100000000, -0.0011373000000000, 0.0004887400000000 ] - [ -0.0001850800000000, -0.0004033000000000, -0.0000337900000000 ] - [ -0.0002619100000000, -0.0000964100000000, -0.0003490000000000 ] - [ -0.0003664300000000, -0.0000428600000000, -0.0002810000000000 ] - [ -0.0003564500000000, -0.0002581300000000, -0.0002835400000000 ] - [ -0.0013079200000000, 0.0027814200000000, 0.0020360900000000 ] - [ 0.0011278900000000, -0.0008944100000000, -0.0008960500000000 ] - [ 0.0002216800000000, -0.0004388500000000, -0.0001748400000000 ] - [ 0.0000358900000000, -0.0002240100000000, 0.0000321900000000 ] - [ 0.0000645400000000, -0.0000097200000000, 0.0000390400000000 ] - [ 0.0000955900000000, -0.0003394500000000, -0.0000154300000000 ] - [ -0.0032192900000000, 0.0067413300000000, -0.0016094200000000 ] - [ 0.0006922900000000, -0.0005976100000000, 0.0002878500000000 ] - [ 0.0000565200000000, -0.0009674400000000, 0.0000039500000000 ] - [ 0.0002310300000000, 0.0001119600000000, -0.0001203000000000 ] - [ -0.0001987400000000, -0.0001519700000000, 0.0005704300000000 ] - [ 0.0000809600000000, -0.0002593500000000, 0.0000691400000000 ] - [ 0.0002338600000000, 0.0000752900000000, 0.0000635500000000 ] - [ 0.0003141700000000, 0.0000763000000000, -0.0000488700000000 ] - [ 0.0002675400000000, -0.0000227800000000, 0.0000147100000000 ] - [ -0.0005371200000000, 0.0000633900000000, 0.0000509200000000 ] - [ -0.0003418500000000, -0.0000048300000000, -0.0000942300000000 ] - [ -0.0001097000000000, -0.0002705100000000, 0.0001648900000000 ] - [ 0.0000798000000000, 0.0001971600000000, 0.0004407200000000 ] - [ 0.0001469200000000, 0.0002733600000000, 0.0002398400000000 ] - [ 0.0001084700000000, -0.0001356000000000, 0.0003149500000000 ] - [ -0.0000806600000000, 0.0007185000000000, -0.0000282000000000 ] - [ -0.0001983400000000, 0.0005746500000000, 0.0000415300000000 ] - [ -0.0001208700000000, 0.0004229200000000, 0.0000611400000000 ] - [ -0.0008810400000000, 0.0011532400000000, -0.0002256400000000 ] - [ 0.0001421100000000, 0.0001685200000000, 0.0003339600000000 ] - [ -0.0001730700000000, 0.0001600100000000, -0.0003044300000000 ] - [ -0.0002543100000000, 0.0001594100000000, -0.0002217000000000 ] - [ -0.0004435600000000, 0.0002278400000000, -0.0005244800000000 ] - [ -0.0003479800000000, -0.0000204900000000, -0.0003667300000000 ] - [ -0.0004816300000000, 0.0028160400000000, 0.0000435300000000 ] - [ -0.0012907700000000, -0.0019851900000000, 0.0003342800000000 ] - [ 0.0019476100000000, -0.0021219000000000, -0.0012888000000000 ] - [ 0.0001971800000000, 0.0003088300000000, 0.0001123500000000 ] - [ -0.0000595600000000, 0.0002573400000000, -0.0001688700000000 ] - [ 0.0000546700000000, 0.0000392900000000, 0.0000378600000000 ] - [ 0.0007489100000000, -0.0003841700000000, -0.0008090400000000 ] - [ -0.0063519700000000, 0.0013159100000000, 0.0039808500000000 ] - [ -0.0000672500000000, 0.0001763200000000, -0.0000819000000000 ] - [ -0.0005887700000000, 0.0068726200000000, 0.0000621600000000 ] - [ -0.0004753000000000, 0.0001402200000000, 0.0008345200000000 ] - [ 0.0000236400000000, -0.0000061500000000, 0.0000087100000000 ] - [ 0.0003236800000000, -0.0000009900000000, 0.0002708400000000 ] - [ 0.0001603700000000, -0.0000123400000000, -0.0002602900000000 ] - [ 0.0002512900000000, -0.0001406500000000, 0.0000031800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0009588400000000, -0.0005107100000000, -0.0017038600000000 ] - [ -0.0000590900000000, 0.0003068900000000, -0.0002710600000000 ] - [ 0.0000565600000000, -0.0003072700000000, -0.0000387800000000 ] - [ 0.0019447800000000, 0.0007264400000000, -0.0024997000000000 ] - [ 0.0001651200000000, -0.0003781300000000, -0.0004549600000000 ] - [ 0.0000599700000000, -0.0000367600000000, -0.0000589100000000 ] - [ 0.0006216400000000, -0.0003676000000000, -0.0001741500000000 ] - [ -0.0002687200000000, 0.0002173700000000, -0.0001746700000000 ] - [ 0.0001510000000000, -0.0000326900000000, 0.0001824200000000 ] - [ -0.0004248100000000, -0.0009292100000000, 0.0006648000000000 ] - [ 0.0001448300000000, 0.0007309700000000, 0.0002392000000000 ] - [ -0.0000733300000000, -0.0002101700000000, 0.0001232900000000 ] - [ 0.0001106600000000, 0.0001371700000000, -0.0003359400000000 ] - [ 0.0000562500000000, 0.0002771700000000, 0.0000022800000000 ] - [ 0.0000104700000000, -0.0000555300000000, -0.0000336800000000 ] - [ -0.0007856400000000, 0.0000975900000000, -0.0003849500000000 ] - [ -0.0004478300000000, 0.0000406600000000, -0.0003020400000000 ] - [ -0.0005563000000000, 0.0000972600000000, -0.0003456200000000 ] - [ 0.0012100500000000, -0.0018817100000000, 0.0004287900000000 ] - [ 0.0013295400000000, 0.0018626900000000, 0.0002068000000000 ] - [ 0.0001995800000000, 0.0001253800000000, 0.0002069200000000 ] - [ 0.0012258100000000, -0.0013825500000000, 0.0041864900000000 ] - [ 0.0011737700000000, 0.0019827800000000, 0.0044513500000000 ] - [ 0.0001762700000000, 0.0001967400000000, 0.0001719300000000 ] - [ -0.0241417700000000, 0.0029031400000000, 0.0995565400000000 ] - [ 0.0003618500000000, 0.0001850500000000, -0.0003687600000000 ] - [ 0.0004427300000000, 0.0000926200000000, -0.0004783800000000 ] - [ 0.0290085800000000, 0.0145730800000000, 0.0400838900000000 ] - [ 0.0000478400000000, 0.0000044800000000, 0.0011674000000000 ] - [ 0.0001498400000000, 0.0001200600000000, 0.0006358900000000 ] - [ 0.0001245500000000, 0.0000378300000000, 0.0004169900000000 ] - [ -0.0000184400000000, 0.0000793600000000, 0.0003574700000000 ] - [ 0.0001455200000000, 0.0000901600000000, 0.0005661700000000 ] - [ -0.0002909700000000, -0.0000341400000000, -0.0008277900000000 ] - [ -0.0004496100000000, 0.0000572300000000, -0.0008972900000000 ] - [ -0.0004145400000000, 0.0000363100000000, -0.0008804300000000 ] - [ 0.0006305900000000, 0.0003154600000000, -0.0021614000000000 ] - [ 0.0003625800000000, -0.0000370100000000, -0.0007440900000000 ] - [ 0.0004040300000000, -0.0000408900000000, -0.0008299700000000 ] - [ -0.0008286700000000, -0.0002711600000000, 0.0015561700000000 ] - [ -0.0003971100000000, 0.0000777600000000, 0.0013570500000000 ] - [ -0.0004174500000000, -0.0002279700000000, 0.0013791600000000 ] - [ -0.0000605200000000, -0.0001605600000000, 0.0003618800000000 ] - [ -0.0000543100000000, -0.0001558200000000, 0.0004230500000000 ] - [ 0.0001311700000000, -0.0000957500000000, 0.0005672700000000 ] - [ -0.0008273800000000, -0.0001122800000000, -0.0013698100000000 ] - [ -0.0005718700000000, 0.0003689400000000, -0.0017248700000000 ] - [ -0.0004567300000000, -0.0000298000000000, -0.0009442800000000 ] - [ -0.0078865400000000, -0.0189295100000000, -0.1508157500000000 ] - [ -0.0007218700000000, 0.0005834500000000, -0.0006406100000000 ] - [ -0.0008541500000000, -0.0006355800000000, -0.0006479900000000 ] - [ -0.0002267400000000, -0.0006042200000000, 0.0023124200000000 ] - [ 0.0001995500000000, 0.0003607400000000, 0.0034825500000000 ] - [ 0.0000949200000000, -0.0000280100000000, 0.0005625600000000 ] - [ -0.0001246700000000, -0.0009658100000000, 0.0002136500000000 ] - [ -0.0001131900000000, -0.0005851400000000, 0.0001256100000000 ] - [ -0.0001573100000000, -0.0005032200000000, 0.0000605700000000 ] - [ 0.0091213100000000, 0.0068819400000000, 0.0170767700000000 ] - [ 0.0000178100000000, -0.0006923800000000, -0.0001272600000000 ] - [ -0.0001601200000000, -0.0001664000000000, 0.0000004300000000 ] - [ -0.0000498700000000, 0.0003146200000000, -0.0003573100000000 ] - [ -0.0000541900000000, -0.0003853300000000, 0.0000213600000000 ] - [ -0.0002648400000000, -0.0001422900000000, -0.0002678100000000 ] - [ -0.0108013300000000, -0.0046517500000000, -0.0045544600000000 ] - [ -0.0000750100000000, 0.0002771200000000, -0.0004817000000000 ] - [ 0.0001716100000000, 0.0000948900000000, -0.0003671400000000 ] - [ -0.0000480000000000, -0.0002405200000000, 0.0001726800000000 ] - [ -0.0000462100000000, -0.0001428400000000, 0.0002213500000000 ] - [ 0.0000194500000000, -0.0001793900000000, 0.0000852300000000 ] - [ 0.0022771500000000, 0.0011765800000000, -0.0036745800000000 ] - [ 0.0000794000000000, -0.0008502700000000, -0.0000017000000000 ] - [ -0.0000179200000000, -0.0005838400000000, -0.0000604000000000 ] - [ -0.0004095500000000, -0.0000490600000000, 0.0007869300000000 ] - [ -0.0000516100000000, -0.0002533800000000, 0.0001728700000000 ] - [ -0.0000790700000000, -0.0000960100000000, 0.0002905100000000 ] - [ 0.0002002800000000, 0.0001274800000000, 0.0000551600000000 ] - [ 0.0002681500000000, 0.0000124500000000, 0.0000574900000000 ] - [ 0.0002300100000000, 0.0000717300000000, 0.0000969500000000 ] - [ -0.0004241600000000, -0.0000381300000000, -0.0000200800000000 ] - [ -0.0001923700000000, -0.0001778300000000, 0.0000288700000000 ] - [ -0.0000758300000000, 0.0000856300000000, 0.0001053900000000 ] - [ 0.0003896700000000, 0.0001385900000000, 0.0000749700000000 ] - [ 0.0002898900000000, 0.0000692400000000, 0.0003804600000000 ] - [ 0.0002079700000000, 0.0001436500000000, 0.0004213200000000 ] - [ -0.0000529900000000, 0.0006303800000000, 0.0000668500000000 ] - [ -0.0000869300000000, 0.0005344800000000, 0.0000440800000000 ] - [ -0.0001201800000000, 0.0005906600000000, 0.0000858900000000 ] - [ 0.0001805800000000, -0.0000135100000000, -0.0002064700000000 ] - [ -0.0002411700000000, -0.0001122900000000, -0.0004073000000000 ] - [ -0.0002290000000000, 0.0005088100000000, -0.0004236500000000 ] - [ -0.0004606400000000, 0.0003993700000000, 0.0002776900000000 ] - [ -0.0004046000000000, -0.0001327900000000, 0.0002117200000000 ] - [ -0.0002806000000000, 0.0001148800000000, -0.0002715300000000 ] - [ 0.0035948400000000, 0.0004185600000000, -0.0013520300000000 ] - [ 0.0021980200000000, 0.0020634500000000, -0.0011097400000000 ] - [ 0.0026752600000000, -0.0021558000000000, -0.0011413900000000 ] - [ 0.0001579000000000, 0.0001954100000000, 0.0002557500000000 ] - [ 0.0000788100000000, 0.0001767300000000, 0.0002033000000000 ] - [ 0.0000572500000000, 0.0001831600000000, 0.0000831700000000 ] - [ 0.0003458300000000, 0.0004154800000000, -0.0010383600000000 ] - [ -0.0035480500000000, -0.0022939800000000, -0.0042892400000000 ] - [ 0.0001327700000000, 0.0005260300000000, -0.0000378200000000 ] - [ -0.0036703400000000, 0.0001120000000000, 0.0016145900000000 ] - [ 0.0001625800000000, -0.0003254900000000, 0.0000772100000000 ] - [ 0.0000941500000000, 0.0004843400000000, 0.0000486800000000 ] - [ 0.0002385700000000, 0.0001929000000000, 0.0004068400000000 ] - [ 0.0002773100000000, -0.0003496300000000, 0.0007061700000000 ] - [ 0.0002263500000000, -0.0000831900000000, 0.0001184800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0010095300000000, 0.0002620400000000, 0.0018356800000000 ] - [ 0.0000934500000000, -0.0005709800000000, 0.0003936300000000 ] - [ -0.0000230100000000, 0.0000467300000000, 0.0001598700000000 ] - [ -0.0022653000000000, -0.0008707800000000, 0.0026763700000000 ] - [ -0.0005100500000000, 0.0002181100000000, 0.0006482400000000 ] - [ -0.0004068100000000, -0.0001185500000000, 0.0002541300000000 ] - [ -0.0002923800000000, 0.0001911900000000, 0.0003595100000000 ] - [ 0.0006039600000000, -0.0003528000000000, 0.0003548200000000 ] - [ 0.0001977000000000, -0.0001229500000000, 0.0000090400000000 ] - [ 0.0003851100000000, 0.0006598000000000, -0.0005420500000000 ] - [ -0.0001852000000000, -0.0009827900000000, -0.0001115700000000 ] - [ 0.0000424900000000, -0.0000503300000000, 0.0000023200000000 ] - [ -0.0000833500000000, 0.0001249700000000, 0.0004586600000000 ] - [ -0.0000269800000000, -0.0000198900000000, 0.0001179700000000 ] - [ 0.0000190900000000, 0.0003165500000000, 0.0001543800000000 ] - [ 0.0004347400000000, 0.0000602200000000, 0.0005776900000000 ] - [ 0.0001006600000000, 0.0001123800000000, 0.0004986400000000 ] - [ 0.0002076700000000, 0.0000574300000000, 0.0005419700000000 ] - [ -0.0008659200000000, 0.0020516700000000, -0.0002393600000000 ] - [ -0.0009900100000000, -0.0017238300000000, -0.0000068000000000 ] - [ 0.0001493000000000, 0.0000308100000000, -0.0000141300000000 ] - [ -0.0011835700000000, 0.0015462300000000, -0.0040338000000000 ] - [ -0.0011201100000000, -0.0016541000000000, -0.0043219700000000 ] - [ -0.0002061700000000, 0.0000641900000000, -0.0000452400000000 ] - [ 0.0273075400000000, -0.0028297100000000, -0.1067967900000000 ] - [ 0.0004738300000000, -0.0001008400000000, -0.0012629000000000 ] - [ 0.0003943000000000, -0.0000115700000000, -0.0011569200000000 ] - [ -0.0294409200000000, -0.0144713700000000, -0.0388222200000000 ] - [ -0.0003693000000000, 0.0001862300000000, 0.0001048500000000 ] - [ -0.0004701900000000, 0.0000666800000000, 0.0006340400000000 ] - [ 0.0001817200000000, 0.0001451500000000, 0.0008525300000000 ] - [ 0.0003299400000000, 0.0001016300000000, 0.0009125500000000 ] - [ 0.0001614700000000, 0.0000947400000000, 0.0007034900000000 ] - [ -0.0005415300000000, 0.0001188100000000, -0.0008103700000000 ] - [ -0.0003861000000000, 0.0000288900000000, -0.0007391100000000 ] - [ -0.0004168900000000, 0.0000478900000000, -0.0007549600000000 ] - [ 0.0002117900000000, -0.0004086500000000, 0.0005361100000000 ] - [ 0.0004677600000000, -0.0000409500000000, -0.0008796500000000 ] - [ 0.0004334700000000, -0.0000351600000000, -0.0008074000000000 ] - [ 0.0004902900000000, 0.0001060800000000, -0.0002605400000000 ] - [ 0.0000795900000000, -0.0002742900000000, -0.0000857700000000 ] - [ 0.0000949500000000, 0.0000371700000000, -0.0001091200000000 ] - [ 0.0003732400000000, -0.0000288200000000, 0.0009096600000000 ] - [ 0.0003572800000000, -0.0000361100000000, 0.0008431800000000 ] - [ 0.0001775100000000, -0.0000946600000000, 0.0007021300000000 ] - [ -0.0000072900000000, 0.0000349400000000, -0.0002720400000000 ] - [ -0.0002601000000000, -0.0004408300000000, 0.0000811900000000 ] - [ -0.0003779700000000, -0.0000488400000000, -0.0006961900000000 ] - [ 0.0051268600000000, 0.0193080600000000, 0.1567660100000000 ] - [ 0.0002018900000000, -0.0004747300000000, 0.0006978300000000 ] - [ 0.0003448300000000, 0.0007556700000000, 0.0006997300000000 ] - [ 0.0004639500000000, 0.0003660400000000, -0.0016731300000000 ] - [ 0.0000369200000000, -0.0005824400000000, -0.0028214500000000 ] - [ 0.0001349100000000, -0.0002028900000000, 0.0000703200000000 ] - [ -0.0001373500000000, -0.0001899000000000, -0.0001632900000000 ] - [ -0.0001439900000000, -0.0005728400000000, -0.0000788700000000 ] - [ -0.0001048500000000, -0.0006481500000000, -0.0000130800000000 ] - [ -0.0094288800000000, -0.0074311100000000, -0.0174035700000000 ] - [ -0.0001551300000000, 0.0002967500000000, 0.0001463700000000 ] - [ 0.0000354800000000, -0.0002181600000000, 0.0000139500000000 ] - [ -0.0006207300000000, -0.0005396000000000, -0.0003490000000000 ] - [ -0.0006138300000000, 0.0001629100000000, -0.0007243100000000 ] - [ -0.0004000200000000, -0.0000807600000000, -0.0004309000000000 ] - [ 0.0114296500000000, 0.0044429500000000, 0.0038798400000000 ] - [ 0.0007425600000000, -0.0005011800000000, -0.0002337800000000 ] - [ 0.0004954700000000, -0.0003171900000000, -0.0003373500000000 ] - [ 0.0001744500000000, -0.0001463700000000, -0.0001419300000000 ] - [ 0.0001732100000000, -0.0002413500000000, -0.0001985800000000 ] - [ 0.0001094400000000, -0.0002091500000000, -0.0000730500000000 ] - [ -0.0021460800000000, -0.0024101800000000, 0.0037208200000000 ] - [ 0.0001898100000000, -0.0003070200000000, 0.0000551700000000 ] - [ 0.0002750100000000, -0.0005705200000000, 0.0001089600000000 ] - [ 0.0001989600000000, -0.0001857400000000, -0.0001635000000000 ] - [ -0.0001730300000000, 0.0000192400000000, 0.0004640800000000 ] - [ -0.0001456400000000, -0.0001317200000000, 0.0003502200000000 ] - [ 0.0003166500000000, -0.0000216300000000, -0.0000142200000000 ] - [ 0.0002412000000000, 0.0000978400000000, -0.0000118600000000 ] - [ 0.0002762100000000, 0.0000420100000000, -0.0000430500000000 ] - [ -0.0000933200000000, -0.0000781100000000, 0.0000845600000000 ] - [ -0.0003159800000000, 0.0000652700000000, 0.0000266100000000 ] - [ -0.0004316400000000, -0.0001965100000000, -0.0000526700000000 ] - [ -0.0001534400000000, 0.0000928800000000, 0.0005666100000000 ] - [ -0.0000566200000000, 0.0001627400000000, 0.0002587400000000 ] - [ 0.0000232000000000, 0.0000877600000000, 0.0002123800000000 ] - [ -0.0002058400000000, 0.0005191900000000, -0.0000194700000000 ] - [ -0.0001662800000000, 0.0006209900000000, 0.0000020000000000 ] - [ -0.0001444700000000, 0.0005624000000000, -0.0000355400000000 ] - [ -0.0003261500000000, 0.0004066300000000, 0.0002264600000000 ] - [ 0.0001155400000000, 0.0005015500000000, 0.0004251600000000 ] - [ 0.0001046500000000, -0.0001239900000000, 0.0004433800000000 ] - [ -0.0002033600000000, -0.0001792800000000, -0.0009923400000000 ] - [ -0.0002572300000000, 0.0003598500000000, -0.0009189300000000 ] - [ -0.0003869600000000, 0.0001093100000000, -0.0004405200000000 ] - [ -0.0029208000000000, -0.0001973100000000, 0.0006313200000000 ] - [ -0.0015242100000000, -0.0018334800000000, 0.0004023500000000 ] - [ -0.0020005200000000, 0.0023697700000000, 0.0004346800000000 ] - [ -0.0000286600000000, 0.0001881700000000, -0.0002321900000000 ] - [ 0.0000516900000000, 0.0002127600000000, -0.0001900600000000 ] - [ 0.0000790300000000, 0.0002063300000000, -0.0000598700000000 ] - [ -0.0000896800000000, 0.0007399200000000, 0.0010864900000000 ] - [ 0.0039016500000000, 0.0035108100000000, 0.0044505900000000 ] - [ 0.0001309800000000, 0.0006335100000000, 0.0000890000000000 ] - [ 0.0035680200000000, 0.0001103100000000, -0.0011173900000000 ] - [ -0.0003926800000000, 0.0005598100000000, 0.0005560200000000 ] - [ -0.0003280000000000, -0.0002535200000000, 0.0005933100000000 ] - [ 0.0002767900000000, -0.0003023200000000, -0.0003615100000000 ] - [ 0.0002338000000000, 0.0002381000000000, -0.0006541600000000 ] - [ 0.0002934300000000, -0.0000241000000000, -0.0000671500000000 ]- atom: 52 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009704300000000, -0.0014795900000000, -0.0001406300000000 ] - [ 0.0001016200000000, -0.0000220300000000, 0.0002084800000000 ] - [ 0.0007358400000000, 0.0011089000000000, -0.0004742000000000 ] - [ 0.0071425500000000, -0.0032021000000000, 0.0014671500000000 ] - [ -0.0000779700000000, 0.0000274800000000, 0.0000769000000000 ] - [ 0.0066979700000000, 0.0029011700000000, 0.0014608800000000 ] - [ 0.0000504900000000, -0.0001532900000000, -0.0001205900000000 ] - [ 0.0000890000000000, -0.0001550500000000, 0.0000931100000000 ] - [ 0.0000787900000000, 0.0001086200000000, 0.0001555500000000 ] - [ -0.0015182700000000, -0.0002210500000000, -0.0006865500000000 ] - [ -0.0006282300000000, 0.0002062600000000, -0.0004773100000000 ] - [ -0.0005898400000000, -0.0002404500000000, -0.0004613200000000 ] - [ -0.0006791500000000, -0.0010197700000000, 0.0000802600000000 ] - [ -0.0000592100000000, 0.0002770200000000, 0.0003149100000000 ] - [ -0.0006811800000000, 0.0011164000000000, 0.0002357200000000 ] - [ -0.0012297800000000, -0.0013016000000000, 0.0002118400000000 ] - [ -0.0002825800000000, 0.0003276500000000, -0.0000284900000000 ] - [ -0.0045765000000000, 0.0023005300000000, -0.0004128000000000 ] - [ 0.0004824900000000, -0.0000483500000000, -0.0009126900000000 ] - [ 0.0002028600000000, -0.0001308300000000, 0.0001337500000000 ] - [ 0.0002390000000000, 0.0004572100000000, 0.0000889500000000 ] - [ 0.0037430500000000, 0.0006719400000000, -0.0048235000000000 ] - [ 0.0003207000000000, -0.0001270200000000, -0.0002435000000000 ] - [ 0.0007345500000000, 0.0010798000000000, 0.0002065800000000 ] - [ 0.0005817900000000, 0.0001281100000000, -0.0007354100000000 ] - [ 0.0004781600000000, 0.0000515300000000, -0.0008328700000000 ] - [ 0.0007399100000000, 0.0002854900000000, -0.0006827900000000 ] - [ 0.0007433600000000, 0.0003369200000000, -0.0001271700000000 ] - [ -0.0000315000000000, 0.0000921000000000, 0.0004930600000000 ] - [ 0.0006165100000000, 0.0001834600000000, -0.0000796600000000 ] - [ -0.0005108900000000, -0.0001744400000000, 0.0020661600000000 ] - [ 0.0001375000000000, 0.0000069500000000, 0.0011735400000000 ] - [ 0.0005338700000000, 0.0002925100000000, 0.0012417900000000 ] - [ -0.0019378200000000, 0.0013856800000000, -0.0007777800000000 ] - [ -0.0011765500000000, -0.0000333000000000, -0.0010009600000000 ] - [ -0.0012002400000000, 0.0005096400000000, -0.0006866000000000 ] - [ 0.0002919200000000, 0.0000007900000000, -0.0009606600000000 ] - [ 0.0003513700000000, -0.0000204900000000, -0.0008329500000000 ] - [ 0.0001078000000000, 0.0001166500000000, -0.0008826700000000 ] - [ -0.0003268700000000, -0.0000534400000000, 0.0008888300000000 ] - [ -0.0002117500000000, -0.0000682100000000, 0.0006167100000000 ] - [ -0.0004069700000000, -0.0002616600000000, 0.0012246800000000 ] - [ -0.0010378800000000, -0.0003667200000000, -0.0008024100000000 ] - [ 0.0001508400000000, -0.0002839700000000, 0.0007614600000000 ] - [ 0.0002157900000000, -0.0000073400000000, 0.0005462100000000 ] - [ 0.0420057300000000, 0.0038746800000000, 0.0323495500000000 ] - [ 0.0000149700000000, -0.0000581800000000, -0.0004962700000000 ] - [ 0.0000626500000000, 0.0002253800000000, -0.0004393300000000 ] - [ -0.0011199800000000, 0.0009125000000000, -0.0003207300000000 ] - [ -0.0003464600000000, 0.0000169000000000, 0.0000121700000000 ] - [ -0.0009220500000000, -0.0004565200000000, 0.0001085300000000 ] - [ -0.0579145900000000, -0.0081005600000000, -0.0300157200000000 ] - [ -0.0016689300000000, -0.0011095900000000, 0.0001369900000000 ] - [ -0.0016714700000000, 0.0007515300000000, 0.0001217200000000 ] - [ -0.0007850900000000, -0.0010732900000000, -0.0011117800000000 ] - [ -0.0002642000000000, -0.0006684900000000, 0.0000237100000000 ] - [ -0.0048958500000000, -0.0001878300000000, -0.0090705500000000 ] - [ -0.0002582400000000, -0.0001677000000000, 0.0003557900000000 ] - [ -0.0000875700000000, -0.0001993300000000, 0.0000682400000000 ] - [ -0.0002663300000000, -0.0002752900000000, 0.0002027000000000 ] - [ -0.0005415900000000, -0.0001745300000000, -0.0005186000000000 ] - [ -0.0006540100000000, 0.0001904400000000, -0.0008345200000000 ] - [ -0.0006247600000000, -0.0004419900000000, -0.0006855600000000 ] - [ 0.0010894600000000, -0.0005735700000000, 0.0029294100000000 ] - [ 0.0003426600000000, -0.0001494300000000, -0.0000102900000000 ] - [ 0.0009666300000000, 0.0003608500000000, 0.0024791000000000 ] - [ 0.0045640900000000, -0.0010638900000000, -0.0032981900000000 ] - [ 0.0019442000000000, -0.0020081300000000, -0.0020227000000000 ] - [ 0.0017221900000000, 0.0015622900000000, -0.0023121900000000 ] - [ 0.0001261000000000, -0.0006940700000000, 0.0001078200000000 ] - [ 0.0001307800000000, -0.0006565600000000, 0.0000665800000000 ] - [ 0.0001885600000000, -0.0007944200000000, 0.0001084800000000 ] - [ 0.0001083100000000, 0.0000369900000000, 0.0005291100000000 ] - [ -0.0001301700000000, -0.0001274400000000, 0.0002949800000000 ] - [ 0.0001069400000000, -0.0002298700000000, 0.0002984200000000 ] - [ 0.0001583400000000, 0.0003966100000000, 0.0003319800000000 ] - [ 0.0003848400000000, 0.0002542000000000, -0.0000091000000000 ] - [ 0.0003103900000000, -0.0000256700000000, -0.0000359200000000 ] - [ -0.0000670900000000, -0.0000237000000000, 0.0002038100000000 ] - [ -0.0001640300000000, -0.0000639400000000, 0.0001191600000000 ] - [ 0.0000072400000000, -0.0000964300000000, 0.0003009600000000 ] - [ 0.0008404000000000, 0.0005748400000000, 0.0001694900000000 ] - [ 0.0004888700000000, 0.0003295300000000, 0.0005896400000000 ] - [ 0.0009382000000000, -0.0003527200000000, 0.0004192300000000 ] - [ 0.0013086800000000, 0.0009298000000000, -0.0012086800000000 ] - [ 0.0002742500000000, 0.0004303700000000, -0.0001599500000000 ] - [ 0.0002175100000000, -0.0001314500000000, 0.0000978900000000 ] - [ 0.0000867800000000, 0.0003083700000000, 0.0000213400000000 ] - [ -0.0000240500000000, 0.0001436400000000, 0.0000606700000000 ] - [ 0.0001135500000000, 0.0000956300000000, -0.0002708600000000 ] - [ 0.0012926600000000, 0.0000155800000000, 0.0025037000000000 ] - [ -0.0005271900000000, 0.0003869600000000, -0.0006457200000000 ] - [ -0.0003626400000000, -0.0001981500000000, -0.0004685400000000 ] - [ 0.0008750900000000, 0.0008962700000000, -0.0009926700000000 ] - [ 0.0003523800000000, 0.0000261500000000, -0.0002967300000000 ] - [ 0.0012112800000000, -0.0006011300000000, -0.0026739200000000 ] - [ 0.0060301100000000, 0.0019189500000000, 0.0112166400000000 ] - [ -0.0001485500000000, 0.0002999200000000, 0.0001727500000000 ] - [ 0.0000780400000000, -0.0006666400000000, 0.0004663400000000 ] - [ 0.0005427800000000, -0.0001002400000000, -0.0005594800000000 ] - [ 0.0000220600000000, 0.0005971900000000, 0.0000058200000000 ] - [ 0.0001514900000000, 0.0004432100000000, 0.0000034800000000 ] - [ -0.0003702100000000, 0.0004024300000000, 0.0006443400000000 ] - [ -0.0002060000000000, 0.0000669500000000, 0.0003089200000000 ] - [ -0.0002786600000000, -0.0001158000000000, 0.0008190700000000 ] - [ -0.0047463200000000, 0.0004205200000000, 0.0036881600000000 ] - [ 0.0003218200000000, 0.0003094600000000, -0.0002574800000000 ] - [ 0.0002910700000000, -0.0001936800000000, -0.0001842500000000 ]- atom: 52 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009385500000000, 0.0012229400000000, 0.0002713000000000 ] - [ -0.0000683600000000, -0.0002372700000000, -0.0000839600000000 ] - [ -0.0007064500000000, -0.0013716400000000, 0.0006003800000000 ] - [ -0.0077003100000000, 0.0033342700000000, -0.0012756000000000 ] - [ -0.0002722600000000, -0.0001827300000000, 0.0001130900000000 ] - [ -0.0072668900000000, -0.0033672700000000, -0.0012628400000000 ] - [ 0.0002985400000000, -0.0000016900000000, 0.0003145700000000 ] - [ 0.0002602300000000, -0.0000005000000000, 0.0001004600000000 ] - [ 0.0002705800000000, -0.0002650900000000, 0.0000372900000000 ] - [ 0.0014940500000000, -0.0000391900000000, 0.0008157500000000 ] - [ 0.0006004000000000, -0.0004685100000000, 0.0006038100000000 ] - [ 0.0005606000000000, -0.0000181800000000, 0.0005884800000000 ] - [ 0.0007110100000000, 0.0012802500000000, 0.0000445200000000 ] - [ 0.0000909100000000, -0.0000164800000000, -0.0001927400000000 ] - [ 0.0007124600000000, -0.0008548600000000, -0.0001129500000000 ] - [ 0.0008946600000000, 0.0014709900000000, -0.0000255200000000 ] - [ -0.0000635400000000, -0.0001704700000000, 0.0002210000000000 ] - [ 0.0042203700000000, -0.0021392400000000, 0.0005983600000000 ] - [ -0.0001323300000000, 0.0002059300000000, 0.0011061200000000 ] - [ 0.0001464400000000, 0.0002861900000000, 0.0000603600000000 ] - [ 0.0001112700000000, -0.0003015000000000, 0.0001043600000000 ] - [ -0.0037962300000000, -0.0004258200000000, 0.0048656200000000 ] - [ -0.0003527600000000, 0.0003892700000000, 0.0003648500000000 ] - [ -0.0007658600000000, -0.0008254600000000, -0.0000879400000000 ] - [ 0.0002521400000000, -0.0000448900000000, -0.0009084300000000 ] - [ 0.0003489600000000, 0.0000296600000000, -0.0007977500000000 ] - [ 0.0000833300000000, -0.0001992500000000, -0.0009460900000000 ] - [ -0.0010706900000000, -0.0001560700000000, 0.0013927500000000 ] - [ -0.0002902400000000, 0.0000946000000000, 0.0007796900000000 ] - [ -0.0009400200000000, 0.0000013500000000, 0.0013525000000000 ] - [ 0.0008128100000000, 0.0003565300000000, -0.0008153900000000 ] - [ 0.0001729400000000, 0.0001761700000000, 0.0000982400000000 ] - [ -0.0002293400000000, -0.0001076300000000, 0.0000231700000000 ] - [ 0.0010983800000000, -0.0013062300000000, -0.0008692200000000 ] - [ 0.0003340400000000, 0.0001205800000000, -0.0006370600000000 ] - [ 0.0003655100000000, -0.0004247800000000, -0.0009493800000000 ] - [ 0.0005454800000000, -0.0000813200000000, -0.0006657400000000 ] - [ 0.0004794800000000, -0.0000564600000000, -0.0007878900000000 ] - [ 0.0007299800000000, -0.0001955500000000, -0.0007566700000000 ] - [ 0.0000079800000000, -0.0001407000000000, 0.0003871900000000 ] - [ -0.0001105100000000, -0.0001252800000000, 0.0006589800000000 ] - [ 0.0000839900000000, 0.0000701100000000, 0.0000459900000000 ] - [ 0.0014001000000000, 0.0002118600000000, 0.0020604600000000 ] - [ 0.0001561500000000, 0.0000941000000000, 0.0005098600000000 ] - [ 0.0000969200000000, -0.0001836600000000, 0.0007257200000000 ] - [ -0.0427538500000000, -0.0039000500000000, -0.0334959200000000 ] - [ -0.0008462600000000, -0.0000179000000000, -0.0011387500000000 ] - [ -0.0008960300000000, -0.0003058200000000, -0.0011978800000000 ] - [ 0.0006228500000000, -0.0008019300000000, 0.0003716200000000 ] - [ -0.0001684900000000, 0.0000952500000000, 0.0000509000000000 ] - [ 0.0004236400000000, 0.0005718900000000, -0.0000552100000000 ] - [ 0.0585527800000000, 0.0078132300000000, 0.0299218800000000 ] - [ 0.0019127300000000, 0.0008753800000000, 0.0005021900000000 ] - [ 0.0019111700000000, -0.0009796600000000, 0.0005044500000000 ] - [ 0.0005362500000000, -0.0000889400000000, 0.0011586400000000 ] - [ 0.0000060100000000, -0.0004962700000000, 0.0000236300000000 ] - [ 0.0046188000000000, -0.0010169900000000, 0.0091192400000000 ] - [ 0.0001372500000000, -0.0002177900000000, -0.0003410000000000 ] - [ -0.0000505500000000, -0.0001925600000000, -0.0000545200000000 ] - [ 0.0001448400000000, -0.0001120600000000, -0.0001953900000000 ] - [ -0.0001222100000000, -0.0000493300000000, -0.0001887200000000 ] - [ -0.0000078200000000, -0.0004147000000000, 0.0001340700000000 ] - [ -0.0000350000000000, 0.0002209800000000, -0.0000080200000000 ] - [ -0.0004307300000000, 0.0003538000000000, -0.0036511100000000 ] - [ 0.0003261600000000, -0.0000741600000000, -0.0007017200000000 ] - [ -0.0003025800000000, -0.0005866200000000, -0.0031938100000000 ] - [ -0.0044669800000000, 0.0006846400000000, 0.0033441700000000 ] - [ -0.0018201500000000, 0.0016230100000000, 0.0020399100000000 ] - [ -0.0016088400000000, -0.0019533100000000, 0.0023289300000000 ] - [ 0.0001335000000000, -0.0004615800000000, -0.0000580000000000 ] - [ 0.0001336100000000, -0.0004973700000000, -0.0000137900000000 ] - [ 0.0000688100000000, -0.0003615200000000, -0.0000598800000000 ] - [ -0.0003366600000000, -0.0002676200000000, 0.0001076500000000 ] - [ -0.0000990100000000, -0.0001032300000000, 0.0003396600000000 ] - [ -0.0003371500000000, -0.0000018400000000, 0.0003415100000000 ] - [ 0.0003676200000000, -0.0002925400000000, -0.0002761900000000 ] - [ 0.0001204500000000, -0.0001425500000000, 0.0000598800000000 ] - [ 0.0001890300000000, 0.0001412300000000, 0.0000859000000000 ] - [ -0.0004516500000000, -0.0000865400000000, -0.0001471700000000 ] - [ -0.0003478400000000, -0.0000497100000000, -0.0000608900000000 ] - [ -0.0005151000000000, -0.0000171100000000, -0.0002461000000000 ] - [ -0.0006138800000000, -0.0003427700000000, 0.0004596300000000 ] - [ -0.0002609700000000, -0.0001004700000000, 0.0000453800000000 ] - [ -0.0007058600000000, 0.0005801900000000, 0.0002207200000000 ] - [ -0.0015826200000000, 0.0002324100000000, 0.0012500000000000 ] - [ -0.0005390600000000, 0.0007250000000000, 0.0002101600000000 ] - [ -0.0004781300000000, 0.0012827200000000, -0.0000480300000000 ] - [ -0.0002209300000000, 0.0000817800000000, -0.0000016000000000 ] - [ -0.0001078400000000, 0.0002460700000000, -0.0000468600000000 ] - [ -0.0002419500000000, 0.0002919500000000, 0.0002817500000000 ] - [ -0.0019517300000000, 0.0001977300000000, -0.0031692100000000 ] - [ -0.0001388600000000, -0.0001624600000000, -0.0000639300000000 ] - [ -0.0003046800000000, 0.0004219100000000, -0.0002402200000000 ] - [ -0.0002101400000000, -0.0006762000000000, 0.0002858800000000 ] - [ 0.0003161100000000, 0.0001979600000000, -0.0004110000000000 ] - [ -0.0005563400000000, 0.0008298900000000, 0.0019625100000000 ] - [ -0.0058253400000000, -0.0014956600000000, -0.0109994800000000 ] - [ 0.0002779600000000, 0.0000864600000000, -0.0001546100000000 ] - [ 0.0000617100000000, 0.0010630000000000, -0.0004528600000000 ] - [ -0.0002916900000000, 0.0012689700000000, 0.0006193300000000 ] - [ 0.0002378600000000, 0.0005531300000000, 0.0000433300000000 ] - [ 0.0001136900000000, 0.0007159100000000, 0.0000493600000000 ] - [ 0.0001369100000000, -0.0001709300000000, -0.0000008300000000 ] - [ -0.0000216900000000, 0.0001646100000000, 0.0003210800000000 ] - [ 0.0000466700000000, 0.0003476700000000, -0.0001825900000000 ] - [ 0.0051982600000000, -0.0005300100000000, -0.0035482900000000 ] - [ 0.0001916800000000, -0.0004200900000000, 0.0003047100000000 ] - [ 0.0002268700000000, 0.0000844200000000, 0.0002458700000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001268900000000, 0.0006178400000000, -0.0002779300000000 ] - [ 0.0000884800000000, -0.0011486900000000, 0.0001270900000000 ] - [ 0.0000285000000000, 0.0002525400000000, 0.0003280900000000 ] - [ -0.0059131200000000, 0.0082219500000000, -0.0015302300000000 ] - [ -0.0002191300000000, -0.0026084100000000, -0.0000660400000000 ] - [ 0.0042572000000000, 0.0082255400000000, 0.0012140000000000 ] - [ 0.0001637400000000, 0.0005887800000000, 0.0002514500000000 ] - [ 0.0002908700000000, -0.0004610200000000, 0.0000031100000000 ] - [ 0.0000654400000000, -0.0003611500000000, 0.0002024800000000 ] - [ 0.0002159600000000, 0.0013016800000000, -0.0000267200000000 ] - [ 0.0004473000000000, -0.0010019800000000, 0.0007458400000000 ] - [ -0.0005010800000000, -0.0008945400000000, -0.0006143800000000 ] - [ 0.0000588300000000, 0.0006317900000000, 0.0001065300000000 ] - [ -0.0000812500000000, -0.0007664300000000, -0.0000349600000000 ] - [ 0.0000227000000000, 0.0005588700000000, 0.0002490600000000 ] - [ -0.0012380100000000, 0.0005138700000000, -0.0003199000000000 ] - [ 0.0000344800000000, -0.0012259500000000, 0.0002625100000000 ] - [ 0.0024833900000000, 0.0005412300000000, 0.0000105400000000 ] - [ 0.0002161500000000, 0.0005651600000000, 0.0000903200000000 ] - [ 0.0001631200000000, -0.0002970000000000, 0.0000384600000000 ] - [ 0.0001838500000000, -0.0001894700000000, 0.0002498200000000 ] - [ 0.0005143700000000, 0.0063469400000000, -0.0042683500000000 ] - [ -0.0003666800000000, -0.0012141900000000, 0.0008060000000000 ] - [ 0.0009320100000000, -0.0021925500000000, -0.0025263900000000 ] - [ 0.0001356000000000, -0.0000629300000000, -0.0005523200000000 ] - [ 0.0002529600000000, -0.0000292600000000, -0.0008241700000000 ] - [ 0.0008494300000000, 0.0001879700000000, -0.0009028200000000 ] - [ -0.0005638700000000, 0.0000760300000000, 0.0014096000000000 ] - [ -0.0002827500000000, 0.0000238300000000, 0.0006497300000000 ] - [ 0.0004618400000000, 0.0001123400000000, 0.0001297600000000 ] - [ -0.0010681300000000, 0.0002114200000000, 0.0001252300000000 ] - [ 0.0005272100000000, 0.0001355600000000, 0.0000205300000000 ] - [ 0.0006122800000000, 0.0003498100000000, 0.0013299400000000 ] - [ -0.0004637700000000, 0.0000370300000000, -0.0009876500000000 ] - [ 0.0003996700000000, 0.0000129800000000, -0.0006790400000000 ] - [ -0.0009090900000000, 0.0004179600000000, -0.0005117900000000 ] - [ 0.0003301800000000, -0.0000278800000000, -0.0006986900000000 ] - [ 0.0005549400000000, -0.0000796400000000, -0.0008228000000000 ] - [ 0.0004574000000000, -0.0000570300000000, -0.0008833900000000 ] - [ -0.0002899500000000, -0.0000479800000000, 0.0010217800000000 ] - [ -0.0000233300000000, -0.0001426800000000, 0.0006043200000000 ] - [ -0.0005192000000000, 0.0000517900000000, -0.0000172300000000 ] - [ 0.0012157300000000, -0.0005711900000000, -0.0001274800000000 ] - [ -0.0000957000000000, -0.0000644800000000, 0.0004937200000000 ] - [ 0.0004344700000000, 0.0000034300000000, 0.0010976500000000 ] - [ 0.0031219200000000, 0.0232114700000000, -0.0036644000000000 ] - [ -0.0013733700000000, -0.0005142400000000, -0.0017274400000000 ] - [ -0.0002648700000000, -0.0005173900000000, 0.0003945200000000 ] - [ -0.0002096400000000, 0.0002743100000000, -0.0004628100000000 ] - [ -0.0001636100000000, 0.0004589200000000, 0.0001181800000000 ] - [ -0.0006036400000000, -0.0007817100000000, 0.0004961700000000 ] - [ -0.0073980700000000, -0.0391305700000000, 0.0114009400000000 ] - [ 0.0009830200000000, 0.0035553900000000, 0.0009791400000000 ] - [ -0.0008739300000000, 0.0035245100000000, -0.0001869000000000 ] - [ 0.0000933200000000, 0.0005856900000000, 0.0013679200000000 ] - [ -0.0001009000000000, -0.0000195600000000, 0.0000321600000000 ] - [ 0.0007037100000000, -0.0025628900000000, -0.0069829300000000 ] - [ 0.0000508200000000, -0.0002496800000000, -0.0004266800000000 ] - [ -0.0000350800000000, -0.0000204100000000, 0.0000044100000000 ] - [ -0.0000950800000000, -0.0001781900000000, 0.0003004900000000 ] - [ -0.0002902900000000, -0.0003611000000000, -0.0003153300000000 ] - [ 0.0000101600000000, -0.0000610800000000, 0.0002327200000000 ] - [ -0.0006284700000000, -0.0000553500000000, -0.0009423400000000 ] - [ -0.0007215800000000, -0.0002152800000000, -0.0036515000000000 ] - [ 0.0003149400000000, 0.0004681700000000, -0.0004194900000000 ] - [ 0.0011994700000000, -0.0005527600000000, 0.0027099900000000 ] - [ -0.0002186600000000, -0.0030116800000000, 0.0002498700000000 ] - [ -0.0015987300000000, 0.0021485500000000, 0.0021446500000000 ] - [ 0.0013770200000000, 0.0022166200000000, -0.0022754900000000 ] - [ 0.0000662000000000, -0.0009325300000000, 0.0000172800000000 ] - [ 0.0001469100000000, -0.0002795600000000, -0.0000053700000000 ] - [ 0.0000936400000000, -0.0005550600000000, 0.0000259700000000 ] - [ -0.0000007800000000, -0.0002320200000000, 0.0001516700000000 ] - [ -0.0001014300000000, 0.0001296000000000, 0.0003871400000000 ] - [ -0.0002684200000000, -0.0002298100000000, 0.0003464000000000 ] - [ 0.0006162400000000, -0.0001781400000000, 0.0000874600000000 ] - [ 0.0000964000000000, 0.0001992200000000, 0.0000442500000000 ] - [ 0.0003725500000000, 0.0000942300000000, -0.0001084900000000 ] - [ -0.0002155100000000, -0.0002121300000000, 0.0000733400000000 ] - [ -0.0002965900000000, 0.0001943400000000, 0.0000037000000000 ] - [ -0.0002611000000000, -0.0001379900000000, 0.0000011400000000 ] - [ -0.0003445800000000, -0.0008585900000000, 0.0006040700000000 ] - [ -0.0001021100000000, 0.0005794600000000, -0.0001898100000000 ] - [ 0.0005780700000000, 0.0007933600000000, 0.0004274900000000 ] - [ -0.0003552800000000, 0.0001426700000000, -0.0000993500000000 ] - [ -0.0004879700000000, 0.0011446300000000, 0.0001505400000000 ] - [ -0.0001154500000000, 0.0002991000000000, -0.0001435300000000 ] - [ -0.0001139900000000, 0.0001708200000000, -0.0002229700000000 ] - [ -0.0000821500000000, 0.0003362500000000, 0.0000320500000000 ] - [ -0.0000432500000000, 0.0000709800000000, 0.0003580100000000 ] - [ -0.0004660300000000, 0.0002179300000000, 0.0000499100000000 ] - [ -0.0000569100000000, 0.0002317200000000, 0.0000917800000000 ] - [ -0.0006403800000000, 0.0002457100000000, -0.0008590600000000 ] - [ 0.0009808000000000, 0.0005430200000000, -0.0010060800000000 ] - [ 0.0002074400000000, 0.0007591500000000, -0.0002401900000000 ] - [ -0.0000677100000000, -0.0009633600000000, 0.0015261100000000 ] - [ 0.0021248100000000, -0.0024090600000000, 0.0049151300000000 ] - [ 0.0003325000000000, 0.0005425600000000, -0.0002139200000000 ] - [ -0.0005025000000000, 0.0010787000000000, -0.0004869500000000 ] - [ 0.0006704400000000, -0.0006756600000000, -0.0014266500000000 ] - [ 0.0002749700000000, 0.0007117700000000, 0.0000599800000000 ] - [ 0.0000055200000000, 0.0009330100000000, 0.0002889300000000 ] - [ 0.0001717000000000, -0.0000030200000000, -0.0000049200000000 ] - [ -0.0001617900000000, 0.0003856900000000, 0.0002928700000000 ] - [ -0.0003476700000000, -0.0000605500000000, 0.0006116900000000 ] - [ 0.0008407100000000, -0.0068165300000000, 0.0000514200000000 ] - [ 0.0001937100000000, -0.0000848900000000, 0.0004753200000000 ] - [ 0.0002444000000000, 0.0000713600000000, -0.0003374700000000 ]- atom: 52 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001510300000000, -0.0008598900000000, 0.0004029300000000 ] - [ -0.0000563300000000, 0.0008883200000000, -0.0000056500000000 ] - [ -0.0000030300000000, -0.0005309400000000, -0.0001995100000000 ] - [ 0.0051879300000000, -0.0080122000000000, 0.0017253400000000 ] - [ -0.0001255400000000, 0.0024512800000000, 0.0002546200000000 ] - [ -0.0049846800000000, -0.0087498900000000, -0.0010125000000000 ] - [ 0.0001864300000000, -0.0007414600000000, -0.0000534900000000 ] - [ 0.0000603500000000, 0.0003075000000000, 0.0001906600000000 ] - [ 0.0002849700000000, 0.0002007800000000, -0.0000114900000000 ] - [ -0.0002378900000000, -0.0015609100000000, 0.0001538400000000 ] - [ -0.0004707200000000, 0.0007392900000000, -0.0006154900000000 ] - [ 0.0004766300000000, 0.0006360800000000, 0.0007474700000000 ] - [ -0.0000183400000000, -0.0003545500000000, 0.0000204700000000 ] - [ 0.0001122500000000, 0.0010253900000000, 0.0001550500000000 ] - [ 0.0000151300000000, -0.0003138000000000, -0.0001265700000000 ] - [ 0.0008886700000000, -0.0003376000000000, 0.0005016600000000 ] - [ -0.0003825400000000, 0.0013824800000000, -0.0000700100000000 ] - [ -0.0028221400000000, -0.0004138900000000, 0.0001782800000000 ] - [ 0.0001294900000000, -0.0004076000000000, 0.0001165800000000 ] - [ 0.0001862000000000, 0.0004552700000000, 0.0001548900000000 ] - [ 0.0001666900000000, 0.0003397500000000, -0.0000569700000000 ] - [ -0.0005259800000000, -0.0061038500000000, 0.0043351200000000 ] - [ 0.0003318900000000, 0.0014717200000000, -0.0006756800000000 ] - [ -0.0009681700000000, 0.0024545600000000, 0.0026693000000000 ] - [ 0.0006998500000000, 0.0001461500000000, -0.0010870900000000 ] - [ 0.0005810900000000, 0.0001125100000000, -0.0008066300000000 ] - [ -0.0000219300000000, -0.0001038600000000, -0.0007266400000000 ] - [ 0.0002299300000000, 0.0001028800000000, -0.0001394700000000 ] - [ -0.0000404900000000, 0.0001627400000000, 0.0006255000000000 ] - [ -0.0007848400000000, 0.0000746400000000, 0.0011473200000000 ] - [ 0.0013794400000000, -0.0000302200000000, 0.0011548600000000 ] - [ -0.0002056300000000, 0.0000460300000000, 0.0012564000000000 ] - [ -0.0003029200000000, -0.0001704800000000, -0.0000667400000000 ] - [ -0.0003676800000000, 0.0000502000000000, -0.0006615600000000 ] - [ -0.0012417600000000, 0.0000760800000000, -0.0009623400000000 ] - [ 0.0000766200000000, -0.0003322700000000, -0.0011242900000000 ] - [ 0.0005145500000000, -0.0000546600000000, -0.0009300800000000 ] - [ 0.0002765600000000, 0.0000018300000000, -0.0007957000000000 ] - [ 0.0003860500000000, -0.0000235000000000, -0.0007562900000000 ] - [ -0.0000378500000000, -0.0001438900000000, 0.0002580500000000 ] - [ -0.0002973300000000, -0.0000495900000000, 0.0006690800000000 ] - [ 0.0001957600000000, -0.0002424000000000, 0.0012855400000000 ] - [ -0.0008743100000000, 0.0003858400000000, 0.0014032800000000 ] - [ 0.0004040500000000, -0.0001238500000000, 0.0007760500000000 ] - [ -0.0001278400000000, -0.0001969800000000, 0.0001686900000000 ] - [ -0.0041007300000000, -0.0232583100000000, 0.0014153200000000 ] - [ 0.0005337800000000, 0.0004290100000000, 0.0000885400000000 ] - [ -0.0005756200000000, 0.0004432800000000, -0.0020435100000000 ] - [ -0.0002858600000000, -0.0001697700000000, 0.0005109500000000 ] - [ -0.0003481800000000, -0.0003456700000000, -0.0000576200000000 ] - [ 0.0000996200000000, 0.0009020600000000, -0.0004438700000000 ] - [ 0.0085173900000000, 0.0388847200000000, -0.0102090600000000 ] - [ -0.0007469700000000, -0.0037544400000000, -0.0003424900000000 ] - [ 0.0011105000000000, -0.0037850200000000, 0.0008189100000000 ] - [ -0.0003545100000000, -0.0017375800000000, -0.0013073500000000 ] - [ -0.0001581800000000, -0.0011402600000000, 0.0000178800000000 ] - [ -0.0009794200000000, 0.0014674100000000, 0.0070503700000000 ] - [ -0.0001700700000000, -0.0001354600000000, 0.0004373800000000 ] - [ -0.0001011200000000, -0.0003705800000000, 0.0000060900000000 ] - [ -0.0000244300000000, -0.0002073600000000, -0.0002923400000000 ] - [ -0.0003731300000000, 0.0001349000000000, -0.0004004500000000 ] - [ -0.0006707700000000, -0.0001671900000000, -0.0009367700000000 ] - [ -0.0000293500000000, -0.0001623600000000, 0.0002476200000000 ] - [ 0.0013828300000000, -0.0000108100000000, 0.0029178800000000 ] - [ 0.0003516400000000, -0.0006912500000000, -0.0002953200000000 ] - [ -0.0005348200000000, 0.0003322600000000, -0.0034461900000000 ] - [ 0.0003521500000000, 0.0026266500000000, -0.0002245200000000 ] - [ 0.0017273800000000, -0.0025274100000000, -0.0021185600000000 ] - [ -0.0012484500000000, -0.0026162300000000, 0.0022953200000000 ] - [ 0.0001908100000000, -0.0002235000000000, 0.0000309800000000 ] - [ 0.0001168500000000, -0.0008763400000000, 0.0000576400000000 ] - [ 0.0001624600000000, -0.0005959500000000, 0.0000224300000000 ] - [ -0.0002294300000000, -0.0000017100000000, 0.0004834000000000 ] - [ -0.0001253200000000, -0.0003599400000000, 0.0002444700000000 ] - [ 0.0000371500000000, 0.0000001700000000, 0.0002940800000000 ] - [ -0.0001041500000000, 0.0002837300000000, -0.0000415200000000 ] - [ 0.0004075400000000, -0.0000902400000000, 0.0000082200000000 ] - [ 0.0001278800000000, 0.0000237500000000, 0.0001686700000000 ] - [ -0.0002989500000000, 0.0000999300000000, -0.0000191700000000 ] - [ -0.0002155500000000, -0.0003081200000000, 0.0000585300000000 ] - [ -0.0002430500000000, 0.0000250200000000, 0.0000507800000000 ] - [ 0.0005717500000000, 0.0010880100000000, 0.0000426300000000 ] - [ 0.0003287100000000, -0.0003506800000000, 0.0008282400000000 ] - [ -0.0003559600000000, -0.0005627900000000, 0.0002080800000000 ] - [ 0.0000783200000000, 0.0009947800000000, 0.0001559000000000 ] - [ 0.0002278800000000, 0.0000109100000000, -0.0000998800000000 ] - [ -0.0001467700000000, 0.0008615900000000, 0.0001941900000000 ] - [ -0.0000172400000000, 0.0002148900000000, 0.0002401200000000 ] - [ -0.0000533500000000, 0.0000563900000000, -0.0000231500000000 ] - [ -0.0000822900000000, 0.0003159400000000, -0.0003483200000000 ] - [ -0.0002167200000000, 0.0000047500000000, -0.0007833500000000 ] - [ -0.0006039400000000, -0.0000110800000000, -0.0007950700000000 ] - [ -0.0000231000000000, -0.0000172000000000, 0.0001547300000000 ] - [ -0.0003128000000000, -0.0003262400000000, 0.0002961300000000 ] - [ 0.0004632200000000, -0.0005349600000000, -0.0004700600000000 ] - [ 0.0007312000000000, 0.0011951100000000, -0.0022270900000000 ] - [ -0.0020268100000000, 0.0027463000000000, -0.0048956400000000 ] - [ -0.0001910900000000, -0.0001517200000000, 0.0002199200000000 ] - [ 0.0006510400000000, -0.0006858400000000, 0.0004997000000000 ] - [ -0.0004165700000000, 0.0018399300000000, 0.0014780600000000 ] - [ -0.0000159200000000, 0.0004384400000000, -0.0000122800000000 ] - [ 0.0002587600000000, 0.0002245100000000, -0.0002386100000000 ] - [ -0.0004013400000000, 0.0002305100000000, 0.0006450900000000 ] - [ -0.0000646400000000, -0.0001532900000000, 0.0003395500000000 ] - [ 0.0001162400000000, 0.0002946800000000, 0.0000258800000000 ] - [ -0.0003097600000000, 0.0067189600000000, 0.0000586000000000 ] - [ 0.0003172700000000, -0.0000325100000000, -0.0004112600000000 ] - [ 0.0002703500000000, -0.0001798000000000, 0.0004043400000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0011189000000000, -0.0026750900000000, -0.0019069200000000 ] - [ -0.0000861500000000, -0.0001605000000000, -0.0003875000000000 ] - [ 0.0009952000000000, 0.0022631000000000, -0.0019799300000000 ] - [ -0.0017985400000000, 0.0023410300000000, 0.0052754900000000 ] - [ -0.0002560200000000, -0.0001894100000000, 0.0007388500000000 ] - [ -0.0022543500000000, -0.0024504200000000, 0.0053529900000000 ] - [ 0.0002312800000000, 0.0000013200000000, -0.0015689300000000 ] - [ 0.0000931500000000, -0.0000622900000000, -0.0008323700000000 ] - [ 0.0003144500000000, -0.0003987300000000, -0.0008450800000000 ] - [ -0.0012683500000000, 0.0001183700000000, 0.0008637400000000 ] - [ -0.0002140300000000, 0.0001994800000000, 0.0008247800000000 ] - [ -0.0001922200000000, -0.0006791800000000, 0.0007079100000000 ] - [ -0.0008784600000000, -0.0017315400000000, -0.0013579800000000 ] - [ -0.0000546300000000, 0.0000100900000000, -0.0004131600000000 ] - [ -0.0007895600000000, 0.0019631300000000, -0.0010032200000000 ] - [ 0.0007000400000000, -0.0011211800000000, 0.0030330100000000 ] - [ 0.0000289500000000, -0.0001294000000000, 0.0008266700000000 ] - [ 0.0006359500000000, 0.0010129600000000, 0.0033070200000000 ] - [ 0.0006655300000000, 0.0005001700000000, -0.0030577800000000 ] - [ 0.0003628700000000, 0.0001544900000000, -0.0007644300000000 ] - [ 0.0002124700000000, -0.0000288900000000, -0.0009227800000000 ] - [ -0.0036284200000000, -0.0046699200000000, 0.0161434200000000 ] - [ -0.0000097400000000, 0.0013276300000000, 0.0005250200000000 ] - [ 0.0005150000000000, -0.0029224600000000, -0.0004528200000000 ] - [ 0.0010824500000000, 0.0002185200000000, -0.0022061800000000 ] - [ 0.0004621700000000, 0.0000223900000000, -0.0010704200000000 ] - [ 0.0003342700000000, 0.0001415100000000, -0.0018393100000000 ] - [ -0.0009067300000000, -0.0002050900000000, -0.0001436000000000 ] - [ -0.0003057100000000, 0.0001205400000000, 0.0006318400000000 ] - [ -0.0008861800000000, -0.0000779500000000, 0.0001731700000000 ] - [ 0.0008507800000000, -0.0002172600000000, -0.0003193900000000 ] - [ 0.0002947400000000, 0.0000489900000000, 0.0007267600000000 ] - [ 0.0002116300000000, 0.0001774200000000, 0.0009145600000000 ] - [ -0.0005959400000000, 0.0004450600000000, -0.0001250900000000 ] - [ -0.0005998900000000, -0.0001331700000000, -0.0006810800000000 ] - [ -0.0005517800000000, 0.0002359200000000, -0.0005108600000000 ] - [ 0.0007643600000000, -0.0000467000000000, -0.0013520800000000 ] - [ 0.0005324700000000, -0.0000548200000000, -0.0010086800000000 ] - [ 0.0007923100000000, -0.0000437100000000, -0.0012914400000000 ] - [ 0.0003625400000000, -0.0000983700000000, -0.0004369400000000 ] - [ -0.0001126800000000, -0.0001201200000000, 0.0005801400000000 ] - [ 0.0005138700000000, -0.0002412500000000, 0.0001408800000000 ] - [ -0.0042747100000000, -0.0023929400000000, 0.0022823600000000 ] - [ 0.0000456000000000, -0.0002327400000000, 0.0006575600000000 ] - [ 0.0000325500000000, 0.0001872600000000, 0.0005616400000000 ] - [ 0.0332759000000000, -0.0034230600000000, 0.1250945700000000 ] - [ -0.0001795700000000, -0.0003114000000000, -0.0001937200000000 ] - [ 0.0000421100000000, 0.0002495200000000, -0.0002838600000000 ] - [ 0.0015278200000000, -0.0022074800000000, 0.0020105600000000 ] - [ -0.0001097300000000, 0.0002245000000000, 0.0002780700000000 ] - [ 0.0006257400000000, 0.0019803600000000, 0.0031725500000000 ] - [ -0.0314724700000000, 0.0107193400000000, -0.1629305300000000 ] - [ -0.0000858400000000, -0.0006300100000000, -0.0008818900000000 ] - [ -0.0000799500000000, 0.0005611900000000, -0.0008907100000000 ] - [ -0.0008248100000000, 0.0001420300000000, -0.0004427200000000 ] - [ -0.0001759800000000, -0.0007155500000000, -0.0000084900000000 ] - [ -0.0038116600000000, -0.0055784400000000, 0.0093908800000000 ] - [ 0.0000603900000000, -0.0002896300000000, 0.0003124700000000 ] - [ -0.0000039700000000, -0.0002253900000000, 0.0000860300000000 ] - [ 0.0002210600000000, -0.0002800700000000, 0.0001093600000000 ] - [ -0.0004964300000000, -0.0002053400000000, 0.0009386100000000 ] - [ -0.0006704800000000, 0.0004886800000000, -0.0000094800000000 ] - [ -0.0007939000000000, -0.0006804900000000, 0.0000032100000000 ] - [ 0.0017637100000000, -0.0016530700000000, -0.0003255600000000 ] - [ 0.0002858700000000, -0.0000801000000000, -0.0006455000000000 ] - [ 0.0014455000000000, 0.0010221600000000, -0.0004418900000000 ] - [ 0.0004252300000000, -0.0006320300000000, -0.0010583300000000 ] - [ 0.0011205500000000, -0.0008569100000000, -0.0006661100000000 ] - [ 0.0007748400000000, 0.0007077000000000, -0.0007008500000000 ] - [ 0.0002815700000000, -0.0002602400000000, 0.0002742200000000 ] - [ 0.0001774300000000, -0.0005399700000000, 0.0001071100000000 ] - [ 0.0003594800000000, -0.0001176800000000, 0.0002124000000000 ] - [ -0.0000908500000000, -0.0000893800000000, 0.0016745500000000 ] - [ -0.0000912700000000, -0.0000429500000000, 0.0008414700000000 ] - [ -0.0003291400000000, -0.0002817200000000, 0.0016825200000000 ] - [ -0.0005114000000000, 0.0004962000000000, 0.0004931500000000 ] - [ 0.0003889500000000, 0.0003084100000000, -0.0000083000000000 ] - [ 0.0002601900000000, -0.0001965700000000, -0.0001198800000000 ] - [ -0.0004907100000000, -0.0001335300000000, 0.0000924500000000 ] - [ -0.0002697400000000, -0.0000595200000000, 0.0001307000000000 ] - [ -0.0005868300000000, 0.0000599300000000, -0.0002157200000000 ] - [ -0.0000216500000000, -0.0001653600000000, -0.0015966400000000 ] - [ 0.0003918600000000, 0.0006269600000000, -0.0004065700000000 ] - [ 0.0002169100000000, 0.0000074300000000, -0.0002996600000000 ] - [ 0.0019051300000000, 0.0026780600000000, -0.0014560500000000 ] - [ -0.0001032900000000, 0.0007781500000000, -0.0000244000000000 ] - [ -0.0000155500000000, 0.0001699900000000, -0.0002188300000000 ] - [ 0.0000363700000000, 0.0003255800000000, 0.0005352500000000 ] - [ -0.0000233900000000, 0.0002355700000000, 0.0001043500000000 ] - [ 0.0001749400000000, -0.0000185800000000, 0.0007648100000000 ] - [ 0.0024022000000000, 0.0003459700000000, 0.0031378400000000 ] - [ -0.0006139900000000, 0.0005630300000000, -0.0000206800000000 ] - [ -0.0004216100000000, -0.0003728500000000, -0.0000079200000000 ] - [ -0.0027593600000000, -0.0033206300000000, -0.0008850300000000 ] - [ -0.0000614900000000, 0.0003483200000000, -0.0006210100000000 ] - [ -0.0028602600000000, 0.0026732100000000, 0.0006015100000000 ] - [ 0.0066032500000000, 0.0026370300000000, -0.0043923900000000 ] - [ 0.0000056600000000, 0.0003664800000000, -0.0000230700000000 ] - [ 0.0002181800000000, -0.0003873800000000, -0.0001356800000000 ] - [ -0.0009779400000000, 0.0033743400000000, 0.0032097400000000 ] - [ -0.0000389700000000, 0.0002504700000000, 0.0000856400000000 ] - [ 0.0000320700000000, 0.0007908700000000, 0.0003449100000000 ] - [ -0.0004372900000000, 0.0004435000000000, 0.0019817300000000 ] - [ -0.0001100000000000, 0.0001373700000000, 0.0008275800000000 ] - [ -0.0006166500000000, -0.0001766500000000, 0.0026305600000000 ] - [ 0.0021034700000000, -0.0002946900000000, 0.0014597500000000 ] - [ 0.0001760700000000, 0.0004735100000000, -0.0002194300000000 ] - [ 0.0003443400000000, -0.0003654400000000, -0.0002474800000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0010696100000000, 0.0023921000000000, 0.0020288800000000 ] - [ 0.0001204800000000, -0.0000999900000000, 0.0005177800000000 ] - [ -0.0009458800000000, -0.0025031800000000, 0.0021097000000000 ] - [ 0.0014470000000000, -0.0024796100000000, -0.0050820100000000 ] - [ -0.0000931600000000, 0.0000311100000000, -0.0005508000000000 ] - [ 0.0018814100000000, 0.0022727000000000, -0.0051746500000000 ] - [ 0.0001195400000000, -0.0001556500000000, 0.0017648800000000 ] - [ 0.0002546900000000, -0.0000967400000000, 0.0010307200000000 ] - [ 0.0000338900000000, 0.0002478700000000, 0.0010439000000000 ] - [ 0.0012335500000000, -0.0003764500000000, -0.0007486400000000 ] - [ 0.0001780000000000, -0.0004607500000000, -0.0007117200000000 ] - [ 0.0001580200000000, 0.0004202700000000, -0.0005954900000000 ] - [ 0.0009069400000000, 0.0019806000000000, 0.0014800000000000 ] - [ 0.0000848800000000, 0.0002500200000000, 0.0005423800000000 ] - [ 0.0008167900000000, -0.0016929300000000, 0.0011295200000000 ] - [ -0.0010498300000000, 0.0012541400000000, -0.0028374400000000 ] - [ -0.0003754400000000, 0.0002843400000000, -0.0006375800000000 ] - [ -0.0009553800000000, -0.0008471800000000, -0.0031093100000000 ] - [ -0.0003207500000000, -0.0003466600000000, 0.0032440200000000 ] - [ -0.0000146900000000, -0.0000047700000000, 0.0009637700000000 ] - [ 0.0001340900000000, 0.0001908300000000, 0.0011192900000000 ] - [ 0.0040250300000000, 0.0052270400000000, -0.0170101000000000 ] - [ -0.0000167100000000, -0.0010774800000000, -0.0004146200000000 ] - [ -0.0005423500000000, 0.0031886300000000, 0.0005552600000000 ] - [ -0.0002393700000000, -0.0001365400000000, 0.0005747100000000 ] - [ 0.0003659900000000, 0.0000591400000000, -0.0005651400000000 ] - [ 0.0005026000000000, -0.0000608800000000, 0.0001989400000000 ] - [ 0.0005917900000000, 0.0003877700000000, 0.0014092500000000 ] - [ -0.0000132700000000, 0.0000649300000000, 0.0006341100000000 ] - [ 0.0005819100000000, 0.0002695800000000, 0.0010889900000000 ] - [ -0.0005446400000000, 0.0003937300000000, 0.0016209600000000 ] - [ 0.0000182400000000, 0.0001310300000000, 0.0005536900000000 ] - [ 0.0001028300000000, 0.0000089300000000, 0.0003636400000000 ] - [ -0.0002636500000000, -0.0003409300000000, -0.0015112600000000 ] - [ -0.0002477600000000, 0.0002161900000000, -0.0009599900000000 ] - [ -0.0002938400000000, -0.0001435600000000, -0.0011218600000000 ] - [ 0.0000758800000000, -0.0000354100000000, -0.0002763400000000 ] - [ 0.0002954100000000, -0.0000211200000000, -0.0006165900000000 ] - [ 0.0000423700000000, -0.0000337400000000, -0.0003459300000000 ] - [ -0.0006919900000000, -0.0000977900000000, 0.0017192000000000 ] - [ -0.0002044400000000, -0.0000746300000000, 0.0006923200000000 ] - [ -0.0008366200000000, 0.0000544400000000, 0.0011151800000000 ] - [ 0.0045395900000000, 0.0021783400000000, -0.0009901200000000 ] - [ 0.0002568400000000, 0.0000388000000000, 0.0006120100000000 ] - [ 0.0002822800000000, -0.0003723800000000, 0.0007122000000000 ] - [ -0.0316041800000000, 0.0030230200000000, -0.1195352800000000 ] - [ -0.0006439300000000, 0.0002347100000000, -0.0014331100000000 ] - [ -0.0008722900000000, -0.0003295100000000, -0.0013421500000000 ] - [ -0.0020459200000000, 0.0023385900000000, -0.0019672700000000 ] - [ -0.0004077700000000, -0.0001133500000000, -0.0002192500000000 ] - [ -0.0011319600000000, -0.0018740400000000, -0.0031269900000000 ] - [ 0.0285103100000000, -0.0108993800000000, 0.1573384500000000 ] - [ 0.0003009300000000, 0.0003746200000000, 0.0015209900000000 ] - [ 0.0002906400000000, -0.0007644400000000, 0.0015120900000000 ] - [ 0.0005587500000000, -0.0012972000000000, 0.0004767000000000 ] - [ -0.0000857000000000, -0.0004498500000000, 0.0000563400000000 ] - [ 0.0035028400000000, 0.0043364400000000, -0.0092076000000000 ] - [ -0.0001878300000000, -0.0000954900000000, -0.0003001100000000 ] - [ -0.0001332500000000, -0.0001642500000000, -0.0000677700000000 ] - [ -0.0003493600000000, -0.0001083200000000, -0.0000950800000000 ] - [ -0.0001717200000000, -0.0000200900000000, -0.0016440400000000 ] - [ -0.0000011600000000, -0.0007075500000000, -0.0007097000000000 ] - [ 0.0001265900000000, 0.0004509100000000, -0.0007048300000000 ] - [ -0.0011049100000000, 0.0014393500000000, -0.0003441000000000 ] - [ 0.0003840900000000, -0.0001431300000000, -0.0000621000000000 ] - [ -0.0007793400000000, -0.0012538600000000, -0.0002220600000000 ] - [ -0.0002621400000000, 0.0002305400000000, 0.0010370600000000 ] - [ -0.0009618800000000, 0.0004468800000000, 0.0006552000000000 ] - [ -0.0006347700000000, -0.0010694000000000, 0.0006791900000000 ] - [ -0.0000215300000000, -0.0009020600000000, -0.0002241700000000 ] - [ 0.0000876100000000, -0.0006108100000000, -0.0000544800000000 ] - [ -0.0001050400000000, -0.0010441500000000, -0.0001660100000000 ] - [ -0.0001341800000000, -0.0001408200000000, -0.0010448900000000 ] - [ -0.0001393100000000, -0.0001879100000000, -0.0002052300000000 ] - [ 0.0000991100000000, 0.0000482700000000, -0.0010472800000000 ] - [ 0.0010135500000000, -0.0003792900000000, -0.0004412300000000 ] - [ 0.0001246900000000, -0.0001970400000000, 0.0000601800000000 ] - [ 0.0002379500000000, 0.0003115800000000, 0.0001669800000000 ] - [ -0.0000222300000000, 0.0000233500000000, -0.0000315100000000 ] - [ -0.0002385300000000, -0.0000536700000000, -0.0000748200000000 ] - [ 0.0000831800000000, -0.0001757600000000, 0.0002758200000000 ] - [ 0.0002602500000000, 0.0003938000000000, 0.0022365300000000 ] - [ -0.0001554600000000, -0.0003901900000000, 0.0010530500000000 ] - [ 0.0000213100000000, 0.0002257900000000, 0.0009478100000000 ] - [ -0.0021156500000000, -0.0015022300000000, 0.0014869500000000 ] - [ -0.0001572400000000, 0.0003757400000000, 0.0000722600000000 ] - [ -0.0002410100000000, 0.0009731500000000, 0.0002642800000000 ] - [ -0.0001717800000000, 0.0000654300000000, -0.0005173800000000 ] - [ -0.0001041100000000, 0.0001524300000000, -0.0000902600000000 ] - [ -0.0003080300000000, 0.0004067100000000, -0.0007522600000000 ] - [ -0.0030491800000000, -0.0001207200000000, -0.0038191700000000 ] - [ -0.0000544500000000, -0.0003348600000000, -0.0006958800000000 ] - [ -0.0002468900000000, 0.0005924800000000, -0.0007100800000000 ] - [ 0.0034505600000000, 0.0035708400000000, 0.0001736000000000 ] - [ 0.0007306400000000, -0.0001233400000000, -0.0000810400000000 ] - [ 0.0035318200000000, -0.0024699500000000, -0.0012921400000000 ] - [ -0.0063403700000000, -0.0021728100000000, 0.0041924400000000 ] - [ 0.0001192500000000, 0.0000231200000000, 0.0000464500000000 ] - [ -0.0000768500000000, 0.0007846400000000, 0.0001453400000000 ] - [ 0.0012342100000000, -0.0022432800000000, -0.0031705100000000 ] - [ 0.0003014600000000, 0.0009077500000000, -0.0000376300000000 ] - [ 0.0002312700000000, 0.0003666000000000, -0.0002934900000000 ] - [ 0.0002057400000000, -0.0002090700000000, -0.0013432100000000 ] - [ -0.0001198000000000, 0.0000947600000000, -0.0001967300000000 ] - [ 0.0003889700000000, 0.0004086500000000, -0.0019847700000000 ] - [ -0.0014653600000000, 0.0001875700000000, -0.0012746600000000 ] - [ 0.0003396300000000, -0.0005771700000000, 0.0002601900000000 ] - [ 0.0001791000000000, 0.0002531000000000, 0.0003066400000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0030187800000000, -0.0039580200000000, 0.0060804200000000 ] - [ 0.0008727200000000, -0.0007776300000000, -0.0004844700000000 ] - [ 0.0001277900000000, 0.0000617700000000, 0.0000312500000000 ] - [ 0.0026410300000000, 0.0040088500000000, 0.0061733400000000 ] - [ 0.0007446900000000, 0.0005460700000000, -0.0004609800000000 ] - [ -0.0000825300000000, -0.0002622400000000, 0.0000829000000000 ] - [ 0.0003211300000000, -0.0000145400000000, 0.0000954900000000 ] - [ 0.0002286500000000, -0.0002265200000000, 0.0006054400000000 ] - [ 0.0002332900000000, 0.0000087000000000, 0.0001043400000000 ] - [ -0.0001917300000000, -0.0003031500000000, -0.0000469300000000 ] - [ 0.0000430300000000, -0.0001546000000000, -0.0004053200000000 ] - [ -0.0001022800000000, 0.0000345100000000, 0.0001721700000000 ] - [ -0.0013743200000000, -0.0004774200000000, 0.0006884400000000 ] - [ -0.0012772700000000, 0.0011141900000000, 0.0007214300000000 ] - [ -0.0000619300000000, 0.0001314600000000, 0.0000890900000000 ] - [ -0.0016419500000000, 0.0007008400000000, 0.0007912400000000 ] - [ -0.0013849400000000, -0.0008971800000000, 0.0008098700000000 ] - [ -0.0002472400000000, 0.0000625000000000, 0.0001625700000000 ] - [ -0.0000522800000000, 0.0002396700000000, -0.0001001600000000 ] - [ 0.0003154800000000, 0.0001857900000000, -0.0005264000000000 ] - [ 0.0000938200000000, 0.0000847400000000, 0.0001424500000000 ] - [ 0.0001631500000000, 0.0001016500000000, 0.0000820000000000 ] - [ -0.0000958300000000, -0.0000532400000000, 0.0006780200000000 ] - [ 0.0000252400000000, 0.0001292500000000, 0.0001263900000000 ] - [ 0.0006071400000000, 0.0000446100000000, -0.0008987100000000 ] - [ 0.0004951900000000, 0.0000564900000000, -0.0008771800000000 ] - [ 0.0004670200000000, 0.0000476000000000, -0.0008591200000000 ] - [ 0.0002783100000000, 0.0001358900000000, 0.0003474600000000 ] - [ -0.0000228800000000, 0.0001358000000000, 0.0005978300000000 ] - [ -0.0001322500000000, 0.0000989100000000, 0.0006217100000000 ] - [ 0.0003424000000000, -0.0006511800000000, 0.0009923600000000 ] - [ 0.0842657000000000, -0.0376642800000000, -0.0256037300000000 ] - [ 0.0002248800000000, 0.0002684000000000, 0.0006349000000000 ] - [ -0.0008934800000000, 0.0000309100000000, -0.0009996600000000 ] - [ -0.0032632300000000, 0.0012926600000000, -0.0017768600000000 ] - [ -0.0005324600000000, 0.0001520700000000, -0.0009850700000000 ] - [ 0.0003363500000000, -0.0000238100000000, -0.0008303700000000 ] - [ 0.0001743000000000, 0.0000038600000000, -0.0007125200000000 ] - [ 0.0004051100000000, -0.0000373800000000, -0.0008110900000000 ] - [ -0.0002868500000000, -0.0000818300000000, 0.0006659300000000 ] - [ -0.0002873300000000, -0.0000718300000000, 0.0006953000000000 ] - [ -0.0001997100000000, -0.0000855300000000, 0.0006439900000000 ] - [ -0.0003475700000000, -0.0000759600000000, 0.0004441400000000 ] - [ -0.0029517400000000, -0.0011253800000000, -0.0001802000000000 ] - [ 0.0000316000000000, -0.0001972000000000, 0.0004755400000000 ] - [ -0.0002294600000000, 0.0007612800000000, -0.0004213900000000 ] - [ 0.0866141900000000, 0.0406440300000000, -0.0288593500000000 ] - [ -0.0003287900000000, -0.0002143900000000, -0.0008159700000000 ] - [ -0.0003893500000000, -0.0000084200000000, 0.0000307700000000 ] - [ -0.0003216900000000, 0.0000401100000000, 0.0000006600000000 ] - [ -0.0002742200000000, 0.0000683700000000, 0.0000493600000000 ] - [ -0.0005520500000000, 0.0001117200000000, -0.0003706800000000 ] - [ -0.0047280800000000, 0.0006920500000000, -0.0033184600000000 ] - [ -0.0000227800000000, -0.0000840100000000, 0.0002697200000000 ] - [ -0.1889106300000000, -0.0044336900000000, 0.0418973500000000 ] - [ -0.0003700400000000, -0.0005799100000000, 0.0001306400000000 ] - [ -0.0003692900000000, -0.0005786800000000, 0.0001330300000000 ] - [ -0.0002804400000000, -0.0001888400000000, 0.0001655800000000 ] - [ -0.0001050800000000, -0.0002092100000000, 0.0000187100000000 ] - [ -0.0000900600000000, -0.0002051800000000, -0.0000084700000000 ] - [ -0.0009688300000000, -0.0003028300000000, -0.0010390400000000 ] - [ -0.0049268900000000, -0.0010343700000000, -0.0039031000000000 ] - [ -0.0004630200000000, -0.0001261600000000, -0.0003480100000000 ] - [ 0.0008704800000000, -0.0002520400000000, 0.0012375500000000 ] - [ 0.0002011800000000, -0.0002081300000000, -0.0002342300000000 ] - [ 0.0003208300000000, -0.0000640000000000, -0.0003298100000000 ] - [ 0.0004876100000000, 0.0003537400000000, -0.0002028500000000 ] - [ 0.0106231300000000, -0.0063214800000000, 0.0038137900000000 ] - [ 0.0000442800000000, -0.0003998100000000, 0.0000004400000000 ] - [ 0.0001156200000000, -0.0006469800000000, 0.0000137000000000 ] - [ 0.0001178200000000, -0.0007614200000000, 0.0000804000000000 ] - [ 0.0001278800000000, -0.0005966300000000, 0.0000249900000000 ] - [ -0.0001184800000000, -0.0000551000000000, 0.0001731600000000 ] - [ -0.0000534800000000, -0.0000817300000000, 0.0000905700000000 ] - [ -0.0001157600000000, -0.0001284800000000, 0.0002737000000000 ] - [ 0.0005602500000000, 0.0006171000000000, 0.0000873400000000 ] - [ 0.0000986900000000, -0.0031658000000000, -0.0021514700000000 ] - [ 0.0002310400000000, -0.0000086300000000, 0.0001679200000000 ] - [ -0.0001201100000000, -0.0000106300000000, 0.0001082200000000 ] - [ -0.0001370100000000, -0.0001226600000000, 0.0000649100000000 ] - [ -0.0002227500000000, -0.0000476100000000, 0.0000418700000000 ] - [ 0.0004641600000000, 0.0000980900000000, 0.0004284300000000 ] - [ 0.0015581600000000, 0.0003286700000000, 0.0023100300000000 ] - [ 0.0005265100000000, 0.0004764800000000, 0.0003500500000000 ] - [ 0.0002460100000000, 0.0005881000000000, -0.0000277800000000 ] - [ 0.0045049600000000, 0.0005426800000000, -0.0007855200000000 ] - [ -0.0000841600000000, 0.0005789300000000, 0.0000282200000000 ] - [ 0.0000498500000000, 0.0001343900000000, 0.0000807800000000 ] - [ 0.0000882000000000, 0.0002413000000000, 0.0000431600000000 ] - [ -0.0000472600000000, 0.0001719600000000, 0.0000079300000000 ] - [ 0.0000173200000000, 0.0001198600000000, -0.0002172900000000 ] - [ 0.0010528100000000, -0.0001908800000000, 0.0017711700000000 ] - [ 0.0000122500000000, -0.0002092200000000, -0.0002676300000000 ] - [ 0.0003474900000000, 0.0001248200000000, -0.0005455300000000 ] - [ 0.0003304200000000, 0.0001338900000000, -0.0006863600000000 ] - [ 0.0003212000000000, 0.0001230800000000, -0.0004045500000000 ] - [ 0.0004186200000000, -0.0004295200000000, 0.0000598400000000 ] - [ 0.0001850300000000, 0.0035482900000000, -0.0024653800000000 ] - [ 0.0000523300000000, 0.0002567200000000, 0.0001549900000000 ] - [ 0.0001261800000000, 0.0005410700000000, 0.0000490200000000 ] - [ 0.0000495900000000, 0.0004154000000000, 0.0000598900000000 ] - [ 0.0001526700000000, 0.0005445100000000, 0.0000218100000000 ] - [ 0.0003008300000000, 0.0006520900000000, 0.0014044900000000 ] - [ -0.0002235100000000, 0.0002614300000000, 0.0004931400000000 ] - [ -0.0000960200000000, -0.0000096200000000, 0.0004154900000000 ] - [ 0.0007059900000000, -0.0006720700000000, -0.0001844400000000 ] - [ 0.0113591800000000, 0.0064902700000000, 0.0038075100000000 ] - [ 0.0002394900000000, 0.0001494600000000, 0.0000297500000000 ]- atom: 55 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030167600000000, 0.0036574000000000, -0.0058279800000000 ] - [ -0.0008294200000000, 0.0005301300000000, 0.0006222400000000 ] - [ -0.0000941700000000, -0.0003298900000000, 0.0000938700000000 ] - [ -0.0029456600000000, -0.0042192600000000, -0.0061163500000000 ] - [ -0.0011032900000000, -0.0006907600000000, 0.0006379800000000 ] - [ -0.0002666900000000, 0.0000989000000000, 0.0001087300000000 ] - [ 0.0000246000000000, -0.0001440500000000, 0.0000985200000000 ] - [ 0.0001130700000000, 0.0000751300000000, -0.0004109100000000 ] - [ 0.0001140500000000, -0.0001689400000000, 0.0000874900000000 ] - [ 0.0001565200000000, 0.0000387100000000, 0.0001691800000000 ] - [ -0.0000800200000000, -0.0000962700000000, 0.0005372700000000 ] - [ 0.0000702100000000, -0.0003004500000000, -0.0000461100000000 ] - [ 0.0014070500000000, 0.0007618200000000, -0.0005730000000000 ] - [ 0.0013071700000000, -0.0008759400000000, -0.0006114400000000 ] - [ 0.0000935000000000, 0.0001241800000000, 0.0000334700000000 ] - [ 0.0012941700000000, -0.0005209300000000, -0.0005901700000000 ] - [ 0.0010412200000000, 0.0010326400000000, -0.0006034300000000 ] - [ -0.0000996800000000, 0.0000877800000000, 0.0000315300000000 ] - [ 0.0004075900000000, -0.0000890200000000, 0.0002986000000000 ] - [ 0.0000401000000000, -0.0000217000000000, 0.0007108300000000 ] - [ 0.0002560800000000, 0.0000668900000000, 0.0000507000000000 ] - [ -0.0001889600000000, 0.0001563700000000, 0.0000407100000000 ] - [ 0.0000678400000000, 0.0003199300000000, -0.0005514500000000 ] - [ -0.0000542500000000, 0.0001274500000000, -0.0000011800000000 ] - [ 0.0002264100000000, 0.0000363500000000, -0.0007343200000000 ] - [ 0.0003311400000000, 0.0000252100000000, -0.0007499400000000 ] - [ 0.0003656500000000, 0.0000373700000000, -0.0007739200000000 ] - [ -0.0005936500000000, 0.0000434900000000, 0.0009166900000000 ] - [ -0.0002938600000000, 0.0000524300000000, 0.0006689700000000 ] - [ -0.0001887700000000, 0.0000868000000000, 0.0006496300000000 ] - [ -0.0000303700000000, 0.0008328000000000, 0.0002856000000000 ] - [ -0.0879954900000000, 0.0404718800000000, 0.0287498700000000 ] - [ 0.0000799600000000, -0.0000843000000000, 0.0006361800000000 ] - [ 0.0000446300000000, 0.0000606500000000, -0.0006432500000000 ] - [ 0.0024458100000000, -0.0012017500000000, 0.0001386500000000 ] - [ -0.0003019100000000, -0.0000688400000000, -0.0006500400000000 ] - [ 0.0005034300000000, -0.0000557100000000, -0.0008018200000000 ] - [ 0.0006609000000000, -0.0000816300000000, -0.0009131100000000 ] - [ 0.0004371000000000, -0.0000420700000000, -0.0008291400000000 ] - [ -0.0000397700000000, -0.0001085000000000, 0.0006108900000000 ] - [ -0.0000316200000000, -0.0001229800000000, 0.0005783600000000 ] - [ -0.0001261400000000, -0.0001045100000000, 0.0006248200000000 ] - [ 0.0006726700000000, -0.0001076300000000, 0.0008315000000000 ] - [ 0.0032452200000000, 0.0009460000000000, 0.0014557700000000 ] - [ 0.0002735200000000, 0.0000036000000000, 0.0007917500000000 ] - [ -0.0006092800000000, -0.0008409400000000, -0.0012213800000000 ] - [ -0.0835529300000000, -0.0381238500000000, 0.0253376000000000 ] - [ -0.0004972700000000, 0.0001380200000000, -0.0008275400000000 ] - [ -0.0001119800000000, 0.0001210900000000, 0.0000153600000000 ] - [ -0.0001920100000000, 0.0000721200000000, 0.0000587500000000 ] - [ -0.0002306800000000, 0.0000486600000000, 0.0000097200000000 ] - [ 0.0007785100000000, -0.0003366400000000, 0.0010094500000000 ] - [ 0.0047859600000000, -0.0009926100000000, 0.0039960400000000 ] - [ 0.0002491000000000, -0.0001443200000000, 0.0003531500000000 ] - [ 0.1887858300000000, -0.0022400700000000, -0.0418430800000000 ] - [ 0.0001061800000000, -0.0005901200000000, -0.0000812300000000 ] - [ 0.0001073700000000, -0.0005734000000000, -0.0000856500000000 ] - [ 0.0001557600000000, -0.0001982200000000, -0.0001471200000000 ] - [ -0.0000300600000000, -0.0001819200000000, -0.0000022200000000 ] - [ -0.0000372000000000, -0.0001825100000000, 0.0000172400000000 ] - [ 0.0003079700000000, 0.0000870600000000, 0.0003278200000000 ] - [ 0.0044444800000000, 0.0007439600000000, 0.0031565100000000 ] - [ -0.0001993300000000, -0.0000949800000000, -0.0003496500000000 ] - [ -0.0002067400000000, 0.0000231000000000, -0.0018950700000000 ] - [ 0.0004674100000000, -0.0000145500000000, -0.0004787400000000 ] - [ 0.0003467000000000, -0.0001565900000000, -0.0003738500000000 ] - [ -0.0003502800000000, -0.0007358300000000, 0.0002122100000000 ] - [ -0.0106206400000000, 0.0060186600000000, -0.0039290300000000 ] - [ 0.0000769800000000, 0.0000177800000000, 0.0000101200000000 ] - [ 0.0001462900000000, -0.0005104700000000, 0.0000372900000000 ] - [ 0.0001466200000000, -0.0003895200000000, -0.0000245200000000 ] - [ 0.0001313000000000, -0.0005582500000000, 0.0000252900000000 ] - [ -0.0001074200000000, -0.0001798900000000, 0.0004663200000000 ] - [ -0.0001725000000000, -0.0001489700000000, 0.0005524200000000 ] - [ -0.0001122000000000, -0.0001002800000000, 0.0003644800000000 ] - [ -0.0000508800000000, -0.0005137700000000, -0.0000371400000000 ] - [ 0.0002506200000000, 0.0034323800000000, 0.0022787100000000 ] - [ 0.0002712400000000, 0.0001269300000000, -0.0001236300000000 ] - [ -0.0003987100000000, -0.0001006600000000, -0.0000499000000000 ] - [ -0.0003748000000000, 0.0000097000000000, -0.0000075400000000 ] - [ -0.0002827800000000, -0.0000653800000000, 0.0000178100000000 ] - [ -0.0002273200000000, 0.0001316200000000, 0.0002090800000000 ] - [ -0.0013378200000000, -0.0001031400000000, -0.0017019800000000 ] - [ -0.0002885700000000, -0.0002380900000000, 0.0002963000000000 ] - [ -0.0005037200000000, 0.0005606800000000, 0.0000751400000000 ] - [ -0.0047639100000000, 0.0006340400000000, 0.0008331700000000 ] - [ -0.0001745800000000, 0.0005724900000000, 0.0000187900000000 ] - [ -0.0001849900000000, 0.0002532100000000, -0.0000594500000000 ] - [ -0.0002191900000000, 0.0001485200000000, -0.0000281000000000 ] - [ -0.0000847600000000, 0.0002180100000000, 0.0000016600000000 ] - [ -0.0006869800000000, 0.0001025500000000, -0.0004870600000000 ] - [ -0.0017072100000000, 0.0004080800000000, -0.0024495600000000 ] - [ -0.0006837300000000, 0.0004396000000000, -0.0004454500000000 ] - [ 0.0003234800000000, 0.0000955500000000, -0.0001766500000000 ] - [ 0.0003374000000000, 0.0000907400000000, -0.0000269700000000 ] - [ 0.0003438100000000, 0.0001025000000000, -0.0003019800000000 ] - [ -0.0002858600000000, 0.0008105200000000, -0.0000460500000000 ] - [ 0.0000926900000000, -0.0030078500000000, 0.0024018900000000 ] - [ 0.0000901400000000, 0.0001410800000000, -0.0001344300000000 ] - [ 0.0001321200000000, 0.0006147200000000, 0.0000008700000000 ] - [ 0.0002151400000000, 0.0007277300000000, -0.0000094600000000 ] - [ 0.0001098800000000, 0.0006130600000000, 0.0000290600000000 ] - [ -0.0005358600000000, -0.0004362300000000, -0.0008000200000000 ] - [ -0.0000054900000000, -0.0000290400000000, 0.0001410900000000 ] - [ -0.0001346600000000, 0.0002444600000000, 0.0002229700000000 ] - [ -0.0002043200000000, 0.0005663500000000, 0.0002456900000000 ] - [ -0.0107187400000000, -0.0065099800000000, -0.0036411300000000 ] - [ 0.0002832900000000, -0.0002556900000000, 0.0000313100000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0021814900000000, 0.0065211100000000, -0.0049418900000000 ] - [ -0.0001547400000000, -0.0018068200000000, -0.0015771400000000 ] - [ 0.0002164100000000, -0.0014392100000000, 0.0003239000000000 ] - [ 0.0023154000000000, 0.0056842700000000, 0.0052417700000000 ] - [ 0.0000556600000000, -0.0018829900000000, 0.0018257900000000 ] - [ -0.0003607100000000, -0.0013727500000000, -0.0001942700000000 ] - [ -0.0003150500000000, -0.0003570800000000, 0.0004882900000000 ] - [ -0.0001312200000000, 0.0006888400000000, -0.0004460300000000 ] - [ 0.0001267700000000, -0.0005583100000000, -0.0001174100000000 ] - [ -0.0004178500000000, -0.0004393200000000, -0.0001958700000000 ] - [ -0.0004781800000000, 0.0006808000000000, 0.0007849900000000 ] - [ -0.0001406500000000, -0.0006343100000000, 0.0003252800000000 ] - [ -0.0001464600000000, 0.0024117500000000, -0.0002745600000000 ] - [ -0.0000873500000000, -0.0016787800000000, -0.0011906300000000 ] - [ -0.0002351600000000, -0.0006472500000000, 0.0000852500000000 ] - [ -0.0000570600000000, 0.0023439500000000, 0.0003679700000000 ] - [ -0.0000920800000000, -0.0017897700000000, 0.0013672300000000 ] - [ 0.0000735800000000, -0.0007060800000000, 0.0000790500000000 ] - [ 0.0007150100000000, -0.0001741800000000, 0.0004856000000000 ] - [ 0.0006064100000000, 0.0008232100000000, -0.0008227700000000 ] - [ 0.0002676600000000, -0.0004083300000000, -0.0000184100000000 ] - [ 0.0005474200000000, -0.0000184600000000, -0.0003542700000000 ] - [ 0.0001948100000000, 0.0007522100000000, 0.0007835600000000 ] - [ 0.0000694800000000, -0.0003604100000000, 0.0001345600000000 ] - [ -0.0002039400000000, -0.0002070900000000, -0.0006052300000000 ] - [ 0.0005087100000000, 0.0000734100000000, -0.0008874900000000 ] - [ 0.0003146300000000, -0.0000064800000000, -0.0007538600000000 ] - [ 0.0008839000000000, 0.0000589900000000, 0.0003371400000000 ] - [ -0.0002800200000000, 0.0001045300000000, 0.0007299800000000 ] - [ -0.0002138200000000, 0.0000359400000000, 0.0006171400000000 ] - [ -0.0007915300000000, -0.0009337600000000, 0.0008736600000000 ] - [ -0.0407897600000000, 0.0533548500000000, 0.0175698000000000 ] - [ 0.0003385900000000, -0.0000050500000000, 0.0004855200000000 ] - [ -0.0012946800000000, 0.0003542700000000, -0.0009871400000000 ] - [ -0.0005404200000000, -0.0006777600000000, -0.0004238600000000 ] - [ -0.0003058900000000, -0.0001212400000000, -0.0008306100000000 ] - [ 0.0003314800000000, 0.0000899400000000, -0.0009051200000000 ] - [ 0.0005651100000000, -0.0000719500000000, -0.0009264400000000 ] - [ 0.0004873900000000, -0.0000596100000000, -0.0008155200000000 ] - [ -0.0002848900000000, -0.0001061900000000, 0.0007910000000000 ] - [ -0.0002455200000000, -0.0001251100000000, 0.0006785800000000 ] - [ -0.0000964400000000, -0.0001130600000000, 0.0006298800000000 ] - [ 0.0010816500000000, 0.0002120500000000, 0.0007988400000000 ] - [ 0.0002580200000000, -0.0007382500000000, 0.0003219400000000 ] - [ 0.0000723600000000, -0.0002450900000000, 0.0006477400000000 ] - [ 0.0004446400000000, -0.0011079400000000, -0.0011714900000000 ] - [ 0.0408910200000000, 0.0541219500000000, -0.0187343000000000 ] - [ -0.0006264500000000, -0.0001535000000000, -0.0006759700000000 ] - [ -0.0003867500000000, -0.0001755500000000, -0.0003560800000000 ] - [ -0.0002202400000000, 0.0001141300000000, 0.0001027100000000 ] - [ -0.0002609000000000, 0.0002270900000000, 0.0000232100000000 ] - [ -0.0003769300000000, 0.0010423600000000, 0.0010255300000000 ] - [ 0.0005391800000000, -0.0021402200000000, -0.0046268000000000 ] - [ 0.0000283200000000, 0.0004432800000000, 0.0001800000000000 ] - [ -0.0012391900000000, -0.0988658900000000, 0.0000803200000000 ] - [ -0.0001319900000000, 0.0003793400000000, 0.0000312400000000 ] - [ -0.0001268700000000, 0.0003639900000000, 0.0000202800000000 ] - [ -0.0000639900000000, -0.0002669500000000, 0.0004160200000000 ] - [ -0.0000628500000000, -0.0002636900000000, -0.0000598800000000 ] - [ -0.0000561300000000, -0.0000236900000000, 0.0000136000000000 ] - [ 0.0002360200000000, 0.0011967800000000, -0.0010540600000000 ] - [ -0.0011861700000000, -0.0020267400000000, 0.0049297000000000 ] - [ -0.0002401400000000, 0.0004343800000000, -0.0002003500000000 ] - [ 0.0010612000000000, -0.0004803700000000, 0.0032193700000000 ] - [ 0.0003019400000000, -0.0000511700000000, -0.0007956600000000 ] - [ 0.0003953300000000, 0.0001884400000000, -0.0002839800000000 ] - [ 0.0008842800000000, 0.0007005400000000, -0.0000913000000000 ] - [ -0.0032848000000000, -0.0011392300000000, -0.0030006600000000 ] - [ 0.0001277600000000, 0.0002290700000000, -0.0000322000000000 ] - [ 0.0003154700000000, -0.0006674200000000, 0.0000216700000000 ] - [ 0.0002023700000000, -0.0006665200000000, -0.0000675500000000 ] - [ 0.0001475600000000, -0.0003615900000000, 0.0000249100000000 ] - [ 0.0000004700000000, -0.0004679900000000, 0.0006416300000000 ] - [ 0.0001011500000000, -0.0000951300000000, 0.0007777400000000 ] - [ -0.0000331900000000, 0.0001817200000000, 0.0003557400000000 ] - [ 0.0010001800000000, 0.0000743300000000, -0.0002460500000000 ] - [ -0.0017519200000000, -0.0072976100000000, 0.0018252200000000 ] - [ 0.0002947900000000, 0.0004480100000000, 0.0000170700000000 ] - [ -0.0003136600000000, -0.0002023900000000, -0.0000246200000000 ] - [ -0.0002555600000000, -0.0000549300000000, 0.0000719800000000 ] - [ -0.0002587400000000, 0.0000969700000000, 0.0000153900000000 ] - [ 0.0008210200000000, -0.0001645200000000, 0.0007189600000000 ] - [ -0.0002286600000000, -0.0003084500000000, -0.0017663100000000 ] - [ 0.0002609500000000, 0.0006777600000000, 0.0001204100000000 ] - [ -0.0001407700000000, -0.0004123200000000, 0.0000191000000000 ] - [ -0.0000809000000000, 0.0026650600000000, -0.0000068500000000 ] - [ -0.0001352600000000, 0.0009446900000000, 0.0000247900000000 ] - [ 0.0000270200000000, -0.0000354300000000, 0.0000732900000000 ] - [ -0.0001031200000000, 0.0002904300000000, -0.0000491800000000 ] - [ -0.0000743200000000, 0.0003087900000000, 0.0000150200000000 ] - [ -0.0010282100000000, -0.0001479700000000, -0.0007501200000000 ] - [ 0.0000099000000000, -0.0002965900000000, 0.0017456300000000 ] - [ -0.0004629700000000, 0.0006671300000000, -0.0001718100000000 ] - [ 0.0001721700000000, -0.0001836900000000, -0.0008178100000000 ] - [ 0.0001662900000000, 0.0001876800000000, -0.0007565200000000 ] - [ 0.0002997900000000, 0.0003507700000000, -0.0003062300000000 ] - [ -0.0007087300000000, 0.0002339400000000, 0.0002867100000000 ] - [ 0.0022689400000000, -0.0071250100000000, -0.0018952000000000 ] - [ 0.0000237100000000, 0.0005968100000000, 0.0000044500000000 ] - [ 0.0000898000000000, 0.0007439500000000, 0.0000232300000000 ] - [ -0.0000315400000000, 0.0000646100000000, 0.0000822600000000 ] - [ 0.0001009800000000, 0.0006998700000000, 0.0000423500000000 ] - [ -0.0008004400000000, -0.0011405000000000, -0.0024806100000000 ] - [ -0.0000893600000000, 0.0002544200000000, 0.0006434900000000 ] - [ -0.0002518000000000, 0.0004681700000000, 0.0001099000000000 ] - [ -0.0006172000000000, 0.0009001700000000, 0.0001900600000000 ] - [ 0.0040462900000000, -0.0008288400000000, 0.0029394000000000 ] - [ 0.0001857200000000, 0.0003497200000000, 0.0000832300000000 ]- atom: 55 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022607200000000, -0.0067936500000000, 0.0051719900000000 ] - [ 0.0001799400000000, 0.0015398400000000, 0.0016834300000000 ] - [ -0.0001866500000000, 0.0011879100000000, -0.0002040100000000 ] - [ -0.0027187100000000, -0.0058384100000000, -0.0051710500000000 ] - [ -0.0003969400000000, 0.0017200100000000, -0.0016167200000000 ] - [ 0.0000141900000000, 0.0012256900000000, 0.0003897100000000 ] - [ 0.0006680800000000, 0.0002034400000000, -0.0002992300000000 ] - [ 0.0004807500000000, -0.0008499100000000, 0.0006505600000000 ] - [ 0.0002238700000000, 0.0004060400000000, 0.0003108900000000 ] - [ 0.0003887400000000, 0.0001792300000000, 0.0003206000000000 ] - [ 0.0004499300000000, -0.0009455800000000, -0.0006646500000000 ] - [ 0.0001119800000000, 0.0003775000000000, -0.0002045800000000 ] - [ 0.0001792100000000, -0.0021684500000000, 0.0003956200000000 ] - [ 0.0001166300000000, 0.0019533100000000, 0.0013198700000000 ] - [ 0.0002692500000000, 0.0009145100000000, 0.0000357600000000 ] - [ -0.0002911100000000, -0.0022059200000000, -0.0001742700000000 ] - [ -0.0002549600000000, 0.0019601800000000, -0.0011821600000000 ] - [ -0.0004238800000000, 0.0008683300000000, 0.0001141000000000 ] - [ -0.0003678600000000, 0.0003297100000000, -0.0002942800000000 ] - [ -0.0002603700000000, -0.0006722400000000, 0.0010223700000000 ] - [ 0.0000796300000000, 0.0005677500000000, 0.0002125000000000 ] - [ -0.0005806500000000, 0.0002790300000000, 0.0004800300000000 ] - [ -0.0002234500000000, -0.0004933000000000, -0.0006745800000000 ] - [ -0.0001005500000000, 0.0006249800000000, -0.0000115800000000 ] - [ 0.0010549400000000, 0.0002974800000000, -0.0010308700000000 ] - [ 0.0003249700000000, 0.0000095700000000, -0.0007419400000000 ] - [ 0.0005140200000000, 0.0000897500000000, -0.0008748000000000 ] - [ -0.0012265100000000, 0.0001190800000000, 0.0009275900000000 ] - [ -0.0000414500000000, 0.0000807100000000, 0.0005382800000000 ] - [ -0.0001023000000000, 0.0001533200000000, 0.0006523100000000 ] - [ 0.0011267600000000, 0.0011450900000000, 0.0003920200000000 ] - [ 0.0398050300000000, -0.0526287900000000, -0.0156837500000000 ] - [ -0.0000250000000000, 0.0001900300000000, 0.0007802700000000 ] - [ 0.0004644800000000, -0.0002702600000000, -0.0006525800000000 ] - [ -0.0003212700000000, 0.0007621800000000, -0.0012398900000000 ] - [ -0.0005282300000000, 0.0002060000000000, -0.0008021000000000 ] - [ 0.0005170300000000, -0.0001757300000000, -0.0007263900000000 ] - [ 0.0002706500000000, -0.0000074100000000, -0.0006918000000000 ] - [ 0.0003475200000000, -0.0000187600000000, -0.0008192600000000 ] - [ -0.0000458200000000, -0.0000831600000000, 0.0004866700000000 ] - [ -0.0000763300000000, -0.0000680400000000, 0.0005947800000000 ] - [ -0.0002269100000000, -0.0000780800000000, 0.0006361500000000 ] - [ -0.0007716000000000, -0.0004012600000000, 0.0004718600000000 ] - [ 0.0000677700000000, 0.0005441400000000, 0.0009704300000000 ] - [ 0.0002348000000000, 0.0000544000000000, 0.0006181700000000 ] - [ -0.0013068700000000, 0.0010572300000000, -0.0004635600000000 ] - [ -0.0404013800000000, -0.0536322800000000, 0.0164215400000000 ] - [ -0.0002123500000000, 0.0000760400000000, -0.0009577500000000 ] - [ -0.0001107500000000, 0.0002920200000000, 0.0004133100000000 ] - [ -0.0002915200000000, -0.0000017500000000, -0.0000401000000000 ] - [ -0.0002446100000000, -0.0001131300000000, 0.0000335800000000 ] - [ 0.0006091000000000, -0.0012837500000000, -0.0004049600000000 ] - [ -0.0002878400000000, 0.0018946200000000, 0.0052858200000000 ] - [ 0.0002006900000000, -0.0006778500000000, 0.0004431400000000 ] - [ 0.0009584600000000, 0.0968762300000000, 0.0000526500000000 ] - [ -0.0001277100000000, -0.0015298300000000, 0.0000172900000000 ] - [ -0.0001342400000000, -0.0015381500000000, 0.0000271100000000 ] - [ -0.0000605700000000, -0.0001186100000000, -0.0004107500000000 ] - [ -0.0000743500000000, -0.0001276800000000, 0.0000709800000000 ] - [ -0.0000685100000000, -0.0003657600000000, -0.0000029000000000 ] - [ -0.0009017100000000, -0.0014320700000000, 0.0003628300000000 ] - [ 0.0004971800000000, 0.0017883200000000, -0.0056538100000000 ] - [ -0.0004229200000000, -0.0006613600000000, -0.0004954200000000 ] - [ -0.0003984900000000, 0.0002543400000000, -0.0039377100000000 ] - [ 0.0003647100000000, -0.0001742300000000, 0.0000838100000000 ] - [ 0.0002702800000000, -0.0004134800000000, -0.0004181700000000 ] - [ -0.0007679400000000, -0.0010934700000000, 0.0001034900000000 ] - [ 0.0034118800000000, 0.0007336600000000, 0.0030042800000000 ] - [ -0.0000039000000000, -0.0006199400000000, 0.0000355300000000 ] - [ -0.0000588900000000, -0.0004894700000000, 0.0000294900000000 ] - [ 0.0000617400000000, -0.0004890900000000, 0.0001198300000000 ] - [ 0.0001085200000000, -0.0007953600000000, 0.0000238500000000 ] - [ -0.0002285600000000, 0.0002394200000000, -0.0000070400000000 ] - [ -0.0003301400000000, -0.0001356500000000, -0.0001495600000000 ] - [ -0.0001979400000000, -0.0004158800000000, 0.0002855500000000 ] - [ -0.0005041600000000, 0.0000318400000000, 0.0002946400000000 ] - [ 0.0021714000000000, 0.0073200800000000, -0.0017535000000000 ] - [ 0.0001991200000000, -0.0003352600000000, 0.0000379300000000 ] - [ -0.0001964400000000, 0.0000902700000000, 0.0000854600000000 ] - [ -0.0002571300000000, -0.0000581700000000, -0.0000113000000000 ] - [ -0.0002451800000000, -0.0002125800000000, 0.0000405200000000 ] - [ -0.0005906800000000, 0.0003969100000000, -0.0000813300000000 ] - [ 0.0004660300000000, 0.0005412200000000, 0.0024080200000000 ] - [ -0.0000337300000000, -0.0004557900000000, 0.0005180800000000 ] - [ -0.0001185300000000, 0.0015712600000000, 0.0000272800000000 ] - [ -0.0001764500000000, -0.0015116900000000, 0.0000558900000000 ] - [ -0.0001261800000000, 0.0002043700000000, 0.0000242600000000 ] - [ -0.0001617000000000, 0.0004261600000000, -0.0000605500000000 ] - [ -0.0000327800000000, 0.0000995700000000, 0.0000628900000000 ] - [ -0.0000529100000000, 0.0000766900000000, -0.0000031800000000 ] - [ 0.0003663200000000, 0.0003728200000000, 0.0000434400000000 ] - [ -0.0006792000000000, 0.0005220200000000, -0.0024575400000000 ] - [ -0.0001992400000000, -0.0004515200000000, -0.0005400800000000 ] - [ 0.0004974200000000, 0.0004093900000000, 0.0001104100000000 ] - [ 0.0005053000000000, 0.0000357800000000, 0.0000495300000000 ] - [ 0.0003647500000000, -0.0001295100000000, -0.0004003900000000 ] - [ 0.0008572500000000, 0.0001504900000000, -0.0002720700000000 ] - [ -0.0020452700000000, 0.0074283100000000, 0.0018931300000000 ] - [ 0.0001269000000000, -0.0002063100000000, 0.0000076300000000 ] - [ 0.0001673600000000, 0.0004096100000000, 0.0000256200000000 ] - [ 0.0002909800000000, 0.0010914400000000, -0.0000349700000000 ] - [ 0.0001641600000000, 0.0004547500000000, 0.0000095800000000 ] - [ 0.0005691000000000, 0.0013760800000000, 0.0031381600000000 ] - [ -0.0001374600000000, -0.0000237400000000, -0.0000091100000000 ] - [ 0.0000217600000000, -0.0002387000000000, 0.0005294500000000 ] - [ 0.0011416600000000, -0.0010171900000000, -0.0001332900000000 ] - [ -0.0035211800000000, 0.0006997100000000, -0.0028728900000000 ] - [ 0.0003370200000000, -0.0004616100000000, -0.0000195200000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0054264800000000, -0.0100356100000000, 0.0153522600000000 ] - [ -0.0007103300000000, -0.0008786900000000, -0.0002211200000000 ] - [ 0.0000060100000000, 0.0004285000000000, 0.0002278700000000 ] - [ 0.0052310200000000, 0.0094210300000000, 0.0142636500000000 ] - [ -0.0009331000000000, 0.0007414600000000, -0.0002561600000000 ] - [ -0.0001849200000000, -0.0005565700000000, 0.0002332700000000 ] - [ 0.0005145500000000, 0.0000686900000000, -0.0003868000000000 ] - [ 0.0004746500000000, -0.0001093600000000, -0.0006967800000000 ] - [ 0.0001678400000000, -0.0001063600000000, 0.0000261400000000 ] - [ -0.0004132600000000, -0.0004097900000000, -0.0003265400000000 ] - [ -0.0002024900000000, 0.0000816900000000, 0.0004722300000000 ] - [ -0.0000029600000000, -0.0002252400000000, -0.0000133600000000 ] - [ 0.0006597000000000, 0.0003178700000000, -0.0001866200000000 ] - [ 0.0007294900000000, -0.0002934400000000, -0.0002944700000000 ] - [ 0.0000355500000000, 0.0002159300000000, 0.0000914100000000 ] - [ 0.0005144000000000, -0.0000938300000000, -0.0000909000000000 ] - [ 0.0005343500000000, 0.0005157700000000, -0.0002318400000000 ] - [ -0.0001571400000000, 0.0000112500000000, 0.0001547100000000 ] - [ -0.0004919700000000, 0.0002894400000000, -0.0005561400000000 ] - [ 0.0000537600000000, 0.0000093400000000, 0.0004073500000000 ] - [ 0.0001728200000000, 0.0001403500000000, 0.0000049300000000 ] - [ 0.0003737900000000, -0.0000998500000000, -0.0003929700000000 ] - [ 0.0001805600000000, 0.0005151700000000, -0.0005332400000000 ] - [ -0.0000176600000000, 0.0001107600000000, -0.0000121000000000 ] - [ 0.0011050800000000, 0.0003466100000000, -0.0011443300000000 ] - [ 0.0004229700000000, 0.0000312700000000, -0.0008459400000000 ] - [ 0.0004871800000000, 0.0000266300000000, -0.0009721700000000 ] - [ 0.0008481300000000, 0.0000425000000000, 0.0000592100000000 ] - [ -0.0001444300000000, 0.0001094500000000, 0.0006191500000000 ] - [ -0.0001159200000000, 0.0000899800000000, 0.0005395400000000 ] - [ 0.0005365400000000, 0.0005099500000000, 0.0016085200000000 ] - [ -0.0228492400000000, 0.0138575600000000, 0.0328420000000000 ] - [ 0.0001456000000000, -0.0000071000000000, 0.0006734500000000 ] - [ -0.0004583500000000, 0.0001683100000000, -0.0004729400000000 ] - [ -0.0002239200000000, 0.0002969500000000, 0.0014303900000000 ] - [ -0.0003788400000000, -0.0000300500000000, -0.0006943900000000 ] - [ 0.0004469500000000, 0.0000165400000000, -0.0009402600000000 ] - [ 0.0005044600000000, -0.0000498800000000, -0.0008905300000000 ] - [ 0.0004284700000000, -0.0000429200000000, -0.0008750600000000 ] - [ -0.0001146500000000, -0.0001159800000000, 0.0005304600000000 ] - [ -0.0000967700000000, -0.0001042700000000, 0.0005756000000000 ] - [ -0.0001534800000000, -0.0000877900000000, 0.0005682100000000 ] - [ 0.0001030700000000, -0.0002264200000000, 0.0009796400000000 ] - [ 0.0004665000000000, -0.0002895800000000, 0.0028348000000000 ] - [ 0.0001939100000000, -0.0000312600000000, 0.0007479600000000 ] - [ -0.0001033100000000, -0.0004404600000000, 0.0001378000000000 ] - [ -0.0242473900000000, -0.0151805300000000, 0.0313287500000000 ] - [ -0.0004264100000000, 0.0000574800000000, -0.0007843000000000 ] - [ -0.0005951700000000, -0.0001759100000000, 0.0002099600000000 ] - [ -0.0002086400000000, 0.0000273400000000, 0.0000672500000000 ] - [ -0.0002602300000000, 0.0001190400000000, 0.0001297300000000 ] - [ -0.0010120100000000, 0.0012146000000000, -0.0001398700000000 ] - [ -0.0088863400000000, -0.0070637400000000, 0.0095235300000000 ] - [ 0.0001170900000000, -0.0001117200000000, 0.0002867700000000 ] - [ 0.0416654000000000, -0.0004034600000000, -0.0997055800000000 ] - [ -0.0000180900000000, -0.0005875600000000, -0.0000847100000000 ] - [ -0.0000233000000000, -0.0005773800000000, -0.0000836000000000 ] - [ -0.0004924900000000, -0.0001813200000000, 0.0005397800000000 ] - [ -0.0000454900000000, -0.0001650900000000, 0.0000347400000000 ] - [ -0.0000575300000000, -0.0002135600000000, 0.0000569100000000 ] - [ -0.0015299900000000, -0.0015997300000000, -0.0007832800000000 ] - [ -0.0101250100000000, 0.0072638200000000, 0.0091750000000000 ] - [ -0.0003295600000000, -0.0001323300000000, -0.0003896000000000 ] - [ 0.0008916200000000, -0.0006533100000000, 0.0036034300000000 ] - [ 0.0003611000000000, -0.0001164600000000, -0.0003003600000000 ] - [ 0.0002982200000000, 0.0000216500000000, -0.0001841900000000 ] - [ 0.0006327000000000, 0.0005941700000000, -0.0010313600000000 ] - [ 0.0076211700000000, -0.0041344100000000, -0.0044171100000000 ] - [ 0.0001143000000000, -0.0000882100000000, -0.0000576600000000 ] - [ 0.0000792800000000, -0.0006709600000000, -0.0000156300000000 ] - [ 0.0001455000000000, -0.0005833200000000, -0.0000150000000000 ] - [ 0.0001283800000000, -0.0005809500000000, 0.0000364000000000 ] - [ -0.0001956600000000, -0.0001216800000000, 0.0005677000000000 ] - [ -0.0001996100000000, -0.0001129600000000, 0.0005049400000000 ] - [ -0.0001559600000000, -0.0001483500000000, 0.0004014200000000 ] - [ 0.0000127100000000, -0.0002100200000000, -0.0000055200000000 ] - [ -0.0006847700000000, 0.0016848600000000, -0.0037097100000000 ] - [ 0.0002525400000000, 0.0000734900000000, -0.0000546700000000 ] - [ -0.0002791300000000, -0.0001037800000000, 0.0000681600000000 ] - [ -0.0002674400000000, -0.0000416600000000, 0.0000497000000000 ] - [ -0.0002294900000000, -0.0000204100000000, 0.0000874300000000 ] - [ 0.0001867600000000, 0.0002843600000000, 0.0000761400000000 ] - [ -0.0011123700000000, 0.0002440400000000, -0.0011479400000000 ] - [ -0.0000718000000000, -0.0000111300000000, 0.0002642700000000 ] - [ -0.0001835700000000, 0.0005825200000000, -0.0000483600000000 ] - [ -0.0009433100000000, 0.0006083600000000, -0.0006895100000000 ] - [ -0.0001331400000000, 0.0005785000000000, -0.0000109200000000 ] - [ -0.0000020100000000, 0.0002137400000000, 0.0000908800000000 ] - [ -0.0001372100000000, 0.0001765700000000, 0.0000383500000000 ] - [ -0.0000154100000000, 0.0001546500000000, 0.0000844800000000 ] - [ -0.0002253100000000, -0.0000562200000000, -0.0005792000000000 ] - [ -0.0015943200000000, -0.0000404300000000, -0.0017242800000000 ] - [ -0.0004936800000000, 0.0002246100000000, -0.0004276600000000 ] - [ 0.0002400400000000, 0.0000792900000000, -0.0002148600000000 ] - [ 0.0002974200000000, 0.0001012300000000, -0.0001711700000000 ] - [ 0.0002768300000000, 0.0001811000000000, -0.0002558400000000 ] - [ -0.0001679500000000, 0.0004726800000000, -0.0000331100000000 ] - [ -0.0008204700000000, -0.0012149500000000, -0.0034820200000000 ] - [ 0.0000654200000000, 0.0001833700000000, -0.0000700000000000 ] - [ 0.0001093200000000, 0.0005794500000000, 0.0001126400000000 ] - [ 0.0000972600000000, 0.0005131600000000, -0.0002626800000000 ] - [ 0.0001348900000000, 0.0005669200000000, 0.0000646700000000 ] - [ 0.0004741400000000, 0.0015743900000000, 0.0035234100000000 ] - [ -0.0000951400000000, 0.0000786200000000, 0.0003735600000000 ] - [ -0.0000911000000000, -0.0001505600000000, 0.0006407300000000 ] - [ 0.0008502100000000, -0.0008871400000000, -0.0010438100000000 ] - [ 0.0079896500000000, 0.0039202600000000, -0.0043207700000000 ] - [ 0.0003034500000000, -0.0001635600000000, -0.0000423500000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0050766400000000, 0.0093675500000000, -0.0145955600000000 ] - [ 0.0007502400000000, 0.0006242300000000, 0.0003477500000000 ] - [ 0.0000268500000000, -0.0006748000000000, -0.0001071300000000 ] - [ -0.0058958800000000, -0.0099940600000000, -0.0146620800000000 ] - [ 0.0005792200000000, -0.0008930300000000, 0.0004487100000000 ] - [ -0.0001613700000000, 0.0004137700000000, -0.0000338200000000 ] - [ -0.0001616700000000, -0.0002245100000000, 0.0005779100000000 ] - [ -0.0001284300000000, -0.0000510600000000, 0.0009038400000000 ] - [ 0.0001812500000000, -0.0000460300000000, 0.0001695200000000 ] - [ 0.0003860700000000, 0.0001520900000000, 0.0004574100000000 ] - [ 0.0001710400000000, -0.0003454800000000, -0.0003490600000000 ] - [ -0.0000290600000000, -0.0000323000000000, 0.0001363500000000 ] - [ -0.0006261500000000, -0.0000703600000000, 0.0003060100000000 ] - [ -0.0006978000000000, 0.0005625100000000, 0.0004222300000000 ] - [ -0.0000010200000000, 0.0000507300000000, 0.0000296900000000 ] - [ -0.0008606500000000, 0.0002366500000000, 0.0002902300000000 ] - [ -0.0008802000000000, -0.0003506500000000, 0.0004234000000000 ] - [ -0.0001928200000000, 0.0001506900000000, 0.0000434600000000 ] - [ 0.0008320200000000, -0.0001338600000000, 0.0007419000000000 ] - [ 0.0002953200000000, 0.0001441100000000, -0.0002124300000000 ] - [ 0.0001757200000000, 0.0000203200000000, 0.0001914000000000 ] - [ -0.0004077200000000, 0.0003574800000000, 0.0005216100000000 ] - [ -0.0002071200000000, -0.0002548400000000, 0.0006491500000000 ] - [ -0.0000143900000000, 0.0001537900000000, 0.0001369600000000 ] - [ -0.0002768000000000, -0.0002670900000000, -0.0004967400000000 ] - [ 0.0004059400000000, 0.0000518300000000, -0.0007825600000000 ] - [ 0.0003418700000000, 0.0000562500000000, -0.0006611600000000 ] - [ -0.0011600300000000, 0.0001441400000000, 0.0012095400000000 ] - [ -0.0001704100000000, 0.0000782900000000, 0.0006507600000000 ] - [ -0.0001980000000000, 0.0000981600000000, 0.0007250200000000 ] - [ -0.0002167000000000, -0.0003177700000000, -0.0003340400000000 ] - [ 0.0227724000000000, -0.0136338100000000, -0.0313478800000000 ] - [ 0.0001585700000000, 0.0001928700000000, 0.0005991100000000 ] - [ -0.0003746500000000, -0.0000837200000000, -0.0011687500000000 ] - [ -0.0006251800000000, -0.0002121900000000, -0.0030690300000000 ] - [ -0.0004537200000000, 0.0001139100000000, -0.0009429200000000 ] - [ 0.0003843100000000, -0.0000931900000000, -0.0006934000000000 ] - [ 0.0003240000000000, -0.0000265100000000, -0.0007331200000000 ] - [ 0.0004100200000000, -0.0000367500000000, -0.0007610100000000 ] - [ -0.0002043500000000, -0.0000755100000000, 0.0007421900000000 ] - [ -0.0002140900000000, -0.0000912300000000, 0.0006981900000000 ] - [ -0.0001669300000000, -0.0001038500000000, 0.0007004800000000 ] - [ 0.0002073500000000, 0.0000383800000000, 0.0002896800000000 ] - [ -0.0001468100000000, 0.0000994600000000, -0.0015678100000000 ] - [ 0.0001119100000000, -0.0001594400000000, 0.0005201600000000 ] - [ -0.0007446000000000, 0.0003688600000000, -0.0017819000000000 ] - [ 0.0238672500000000, 0.0151793100000000, -0.0331895700000000 ] - [ -0.0004010600000000, -0.0001334700000000, -0.0008565000000000 ] - [ 0.0000785600000000, 0.0002868200000000, -0.0001619200000000 ] - [ -0.0003157400000000, 0.0000792100000000, -0.0000120400000000 ] - [ -0.0002473600000000, -0.0000056700000000, -0.0000794200000000 ] - [ 0.0012550700000000, -0.0014597700000000, 0.0007839300000000 ] - [ 0.0093121600000000, 0.0069704100000000, -0.0090591700000000 ] - [ 0.0001144900000000, -0.0001251600000000, 0.0003502800000000 ] - [ -0.0419900100000000, -0.0004141600000000, 0.0996974200000000 ] - [ -0.0002394100000000, -0.0005791900000000, 0.0001304100000000 ] - [ -0.0002339900000000, -0.0005884600000000, 0.0001279600000000 ] - [ 0.0003681200000000, -0.0002014600000000, -0.0005156300000000 ] - [ -0.0000926500000000, -0.0002258500000000, -0.0000086400000000 ] - [ -0.0000655500000000, -0.0001733900000000, -0.0000408600000000 ] - [ 0.0008524600000000, 0.0013614900000000, 0.0000762000000000 ] - [ 0.0092491000000000, -0.0073402400000000, -0.0097246800000000 ] - [ -0.0003360700000000, -0.0000963600000000, -0.0003110700000000 ] - [ -0.0002277100000000, 0.0004374100000000, -0.0043281300000000 ] - [ 0.0003128800000000, -0.0001087800000000, -0.0004129100000000 ] - [ 0.0003700900000000, -0.0002474700000000, -0.0005204800000000 ] - [ -0.0005124800000000, -0.0009882600000000, 0.0010593800000000 ] - [ -0.0074852900000000, 0.0037338000000000, 0.0044156400000000 ] - [ 0.0000167700000000, -0.0003031900000000, 0.0000722600000000 ] - [ 0.0001809100000000, -0.0004778300000000, 0.0000650400000000 ] - [ 0.0001271200000000, -0.0005709500000000, 0.0000685900000000 ] - [ 0.0001280200000000, -0.0005772400000000, 0.0000107000000000 ] - [ -0.0000351200000000, -0.0001073300000000, 0.0000790700000000 ] - [ -0.0000292500000000, -0.0001188300000000, 0.0001266000000000 ] - [ -0.0000756200000000, -0.0000849400000000, 0.0002419000000000 ] - [ 0.0004926600000000, 0.0003164300000000, 0.0000509100000000 ] - [ 0.0011563900000000, -0.0015177800000000, 0.0036862400000000 ] - [ 0.0002568200000000, 0.0000363000000000, 0.0001051500000000 ] - [ -0.0002365200000000, -0.0000048600000000, -0.0000230800000000 ] - [ -0.0002505700000000, -0.0000686100000000, 0.0000038400000000 ] - [ -0.0002838100000000, -0.0000906300000000, -0.0000391400000000 ] - [ 0.0000398000000000, -0.0000526600000000, 0.0005612500000000 ] - [ 0.0013453900000000, -0.0000111300000000, 0.0017850000000000 ] - [ 0.0003012700000000, 0.0002393400000000, 0.0003714000000000 ] - [ -0.0000791500000000, 0.0005751900000000, 0.0000957300000000 ] - [ 0.0006770800000000, 0.0005511200000000, 0.0007393400000000 ] - [ -0.0001342600000000, 0.0005746900000000, 0.0000607500000000 ] - [ -0.0001225100000000, 0.0001727100000000, -0.0000646300000000 ] - [ 0.0000054700000000, 0.0002108400000000, -0.0000148600000000 ] - [ -0.0001119900000000, 0.0002302500000000, -0.0000630200000000 ] - [ -0.0004367800000000, 0.0002802300000000, -0.0001301000000000 ] - [ 0.0009250000000000, 0.0002659400000000, 0.0010136200000000 ] - [ -0.0001760700000000, -0.0000038900000000, -0.0002870300000000 ] - [ 0.0004326800000000, 0.0001468800000000, -0.0004989600000000 ] - [ 0.0003762200000000, 0.0001208600000000, -0.0005372500000000 ] - [ 0.0003929200000000, 0.0000415700000000, -0.0004576900000000 ] - [ 0.0003023000000000, -0.0000916900000000, 0.0000569000000000 ] - [ 0.0010057300000000, 0.0016670900000000, 0.0035768300000000 ] - [ 0.0000668900000000, 0.0002020200000000, 0.0000963800000000 ] - [ 0.0001548800000000, 0.0005723700000000, -0.0000627600000000 ] - [ 0.0001635900000000, 0.0006408800000000, 0.0003141600000000 ] - [ 0.0001356500000000, 0.0005919800000000, -0.0000124300000000 ] - [ -0.0007040900000000, -0.0013290400000000, -0.0028693700000000 ] - [ -0.0001331100000000, 0.0001510700000000, 0.0002535200000000 ] - [ -0.0001388100000000, 0.0003778700000000, 0.0000059000000000 ] - [ -0.0003280400000000, 0.0007697700000000, 0.0010775900000000 ] - [ -0.0074783600000000, -0.0040425700000000, 0.0044007700000000 ] - [ 0.0002167400000000, 0.0000529900000000, 0.0000884200000000 ]- atom: 58 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004752300000000, -0.0006115000000000, 0.0003554300000000 ] - [ 0.0003877900000000, -0.0001713700000000, 0.0000349900000000 ] - [ 0.0003330500000000, -0.0001328300000000, 0.0001082600000000 ] - [ 0.0000423700000000, 0.0002407600000000, 0.0003514000000000 ] - [ 0.0000088100000000, -0.0001119300000000, 0.0000460500000000 ] - [ -0.0001322000000000, -0.0001574600000000, 0.0000187100000000 ] - [ 0.0052358700000000, 0.0058851200000000, 0.0052436500000000 ] - [ 0.0034007000000000, -0.0042495900000000, 0.0035152300000000 ] - [ 0.0003477600000000, -0.0000044600000000, 0.0002128100000000 ] - [ -0.0006727900000000, -0.0001177200000000, -0.0001989300000000 ] - [ -0.0009396000000000, -0.0000687200000000, 0.0000974200000000 ] - [ -0.0000360100000000, -0.0000320100000000, 0.0000768200000000 ] - [ -0.0006195600000000, 0.0002207700000000, -0.0003180800000000 ] - [ -0.0002614400000000, 0.0001102400000000, -0.0001287200000000 ] - [ -0.0004027700000000, 0.0000020300000000, -0.0002801700000000 ] - [ -0.0004363800000000, 0.0001543800000000, -0.0003653100000000 ] - [ -0.0002716300000000, -0.0000377700000000, 0.0000871600000000 ] - [ -0.0002337900000000, 0.0001363000000000, 0.0000190300000000 ] - [ -0.0012510900000000, 0.0009982900000000, 0.0008366700000000 ] - [ -0.0004836700000000, -0.0008616600000000, 0.0014628300000000 ] - [ -0.0000289600000000, 0.0001818600000000, 0.0001424200000000 ] - [ 0.0003240300000000, 0.0006582100000000, -0.0009142600000000 ] - [ 0.0009950800000000, -0.0000817300000000, -0.0010291100000000 ] - [ -0.0000099800000000, 0.0002102500000000, 0.0000152100000000 ] - [ 0.1023895100000000, 0.0392262000000000, 0.0314315000000000 ] - [ 0.0007505000000000, -0.0000446900000000, -0.0008534800000000 ] - [ 0.0008184400000000, 0.0006142600000000, -0.0008556700000000 ] - [ 0.0357484300000000, 0.0018422800000000, -0.0259056900000000 ] - [ 0.0001834800000000, 0.0002707800000000, 0.0008695200000000 ] - [ -0.0000221100000000, 0.0000802000000000, 0.0008346300000000 ] - [ -0.0000623400000000, 0.0001019500000000, 0.0004544300000000 ] - [ -0.0001490100000000, 0.0000933900000000, 0.0002867100000000 ] - [ 0.0001467900000000, 0.0000922400000000, 0.0005811100000000 ] - [ -0.0006172500000000, 0.0001048100000000, -0.0008985500000000 ] - [ -0.0005757400000000, 0.0001162500000000, -0.0008764100000000 ] - [ -0.0004337200000000, 0.0000446000000000, -0.0008495600000000 ] - [ -0.0025434500000000, 0.0004073100000000, 0.0005482100000000 ] - [ -0.0000639200000000, -0.0000825600000000, -0.0005037500000000 ] - [ 0.0002034000000000, 0.0001047300000000, -0.0001946500000000 ] - [ -0.0018742200000000, 0.0018611400000000, 0.0002126300000000 ] - [ -0.0003226100000000, -0.0002608000000000, 0.0007141700000000 ] - [ -0.0005452200000000, 0.0000181500000000, 0.0005577400000000 ] - [ 0.0002233300000000, -0.0000799200000000, 0.0006888900000000 ] - [ 0.0001922500000000, -0.0001718400000000, 0.0006561400000000 ] - [ 0.0001466900000000, -0.0000961800000000, 0.0006220900000000 ] - [ -0.0003662300000000, -0.0000026900000000, -0.0007757300000000 ] - [ -0.0007316000000000, -0.0001541100000000, -0.0010181200000000 ] - [ -0.0004228700000000, -0.0000453200000000, -0.0008445300000000 ] - [ -0.0014855600000000, 0.0025833700000000, 0.0093084700000000 ] - [ -0.0004973600000000, 0.0001820700000000, -0.0000725600000000 ] - [ -0.0004096400000000, -0.0000775800000000, 0.0001179200000000 ] - [ -0.0000830400000000, -0.0000085600000000, 0.0004451400000000 ] - [ -0.0000914800000000, -0.0001518100000000, 0.0006079600000000 ] - [ 0.0000976000000000, -0.0000810800000000, 0.0003824900000000 ] - [ -0.0003413800000000, -0.0005776600000000, -0.0004100700000000 ] - [ -0.0001509300000000, -0.0005728000000000, 0.0000294800000000 ] - [ -0.0001648700000000, -0.0005713000000000, 0.0000467500000000 ] - [ -0.1579237600000000, -0.0544266500000000, -0.0093721400000000 ] - [ -0.0007353400000000, -0.0006853100000000, -0.0005180800000000 ] - [ -0.0007361600000000, 0.0001783200000000, -0.0006168700000000 ] - [ -0.0011283700000000, -0.0004398700000000, 0.0010028600000000 ] - [ -0.0011672200000000, 0.0002653000000000, 0.0012693000000000 ] - [ -0.0004009200000000, -0.0001073400000000, -0.0002262300000000 ] - [ -0.0044579300000000, 0.0004306600000000, -0.0018027700000000 ] - [ 0.0003633000000000, -0.0001200900000000, -0.0004537900000000 ] - [ 0.0003782500000000, -0.0001523000000000, -0.0002888100000000 ] - [ 0.0001887300000000, -0.0001399500000000, 0.0000223400000000 ] - [ 0.0001931100000000, -0.0003040100000000, 0.0000361600000000 ] - [ 0.0000607300000000, -0.0001953000000000, 0.0000268300000000 ] - [ 0.0106912500000000, 0.0027332900000000, -0.0074678200000000 ] - [ 0.0005479700000000, -0.0014030200000000, -0.0005465100000000 ] - [ 0.0001131400000000, -0.0006433800000000, -0.0000205500000000 ] - [ 0.0043814500000000, 0.0001658300000000, -0.0000410000000000 ] - [ 0.0015588800000000, -0.0014380500000000, -0.0003882200000000 ] - [ 0.0017727900000000, 0.0015544000000000, -0.0007203500000000 ] - [ 0.0003238400000000, 0.0000535400000000, 0.0001317300000000 ] - [ 0.0002915300000000, 0.0000290700000000, 0.0001391300000000 ] - [ 0.0002440200000000, 0.0000882000000000, 0.0000767400000000 ] - [ 0.0012529300000000, -0.0008738600000000, 0.0002770700000000 ] - [ -0.0001332900000000, 0.0001530700000000, -0.0001415900000000 ] - [ -0.0001168300000000, -0.0001693400000000, -0.0001381800000000 ] - [ 0.0002957500000000, 0.0000975000000000, 0.0005618900000000 ] - [ 0.0002733700000000, 0.0001633100000000, 0.0004307500000000 ] - [ 0.0001552500000000, 0.0001304900000000, 0.0003545100000000 ] - [ -0.0000146700000000, 0.0004820400000000, 0.0000918900000000 ] - [ 0.0000246600000000, 0.0006115200000000, -0.0000481400000000 ] - [ -0.0001099100000000, 0.0005895200000000, 0.0000746400000000 ] - [ 0.0007840300000000, -0.0000636700000000, -0.0002077600000000 ] - [ 0.0001774100000000, 0.0003275800000000, 0.0001728300000000 ] - [ 0.0000710200000000, 0.0001210200000000, 0.0000621800000000 ] - [ -0.0001149900000000, 0.0000683400000000, -0.0005981600000000 ] - [ -0.0001218600000000, 0.0001161000000000, -0.0006966400000000 ] - [ -0.0002361600000000, 0.0001402400000000, -0.0003545700000000 ] - [ 0.0002677500000000, -0.0002457200000000, 0.0003486800000000 ] - [ 0.0005113200000000, 0.0003143900000000, -0.0004985500000000 ] - [ 0.0003907100000000, 0.0000066600000000, -0.0003618300000000 ] - [ 0.0000082700000000, 0.0001149600000000, 0.0000514000000000 ] - [ 0.0000857700000000, 0.0002678500000000, 0.0000262300000000 ] - [ 0.0000628000000000, 0.0001969100000000, 0.0000275800000000 ] - [ 0.0004838400000000, -0.0002122200000000, 0.0002637900000000 ] - [ 0.0002219800000000, 0.0027916800000000, 0.0009997700000000 ] - [ 0.0001126800000000, 0.0005253300000000, 0.0000261400000000 ] - [ 0.0058846400000000, 0.0022144900000000, -0.0062274800000000 ] - [ -0.0003246500000000, 0.0003778900000000, 0.0003751400000000 ] - [ -0.0001074600000000, -0.0004617300000000, 0.0001707700000000 ] - [ 0.0003254900000000, -0.0001864000000000, -0.0000685900000000 ] - [ 0.0003639600000000, 0.0000742900000000, 0.0000138700000000 ] - [ 0.0002501900000000, -0.0000398700000000, 0.0000436900000000 ]- atom: 58 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004327000000000, 0.0003592300000000, -0.0002401100000000 ] - [ -0.0003560900000000, -0.0000884400000000, 0.0000918000000000 ] - [ -0.0003010500000000, -0.0001288800000000, 0.0000149900000000 ] - [ -0.0003879400000000, -0.0003960800000000, -0.0001616300000000 ] - [ -0.0003555800000000, -0.0000445600000000, 0.0001420800000000 ] - [ -0.0002149500000000, 0.0000015500000000, 0.0001728700000000 ] - [ -0.0049477100000000, -0.0062674100000000, -0.0051793500000000 ] - [ -0.0030974700000000, 0.0042696200000000, -0.0033917800000000 ] - [ 0.0000038900000000, -0.0001532100000000, -0.0000198300000000 ] - [ 0.0006347400000000, -0.0001490100000000, 0.0003383400000000 ] - [ 0.0009127300000000, -0.0001919200000000, 0.0000253700000000 ] - [ 0.0000052700000000, -0.0002296700000000, 0.0000467800000000 ] - [ 0.0006472300000000, 0.0000403100000000, 0.0004412100000000 ] - [ 0.0002905100000000, 0.0001494300000000, 0.0002505100000000 ] - [ 0.0004319300000000, 0.0002581200000000, 0.0004018100000000 ] - [ 0.0000874700000000, 0.0000026700000000, 0.0005534200000000 ] - [ -0.0000750400000000, 0.0001927300000000, 0.0001031900000000 ] - [ -0.0001147200000000, 0.0000184400000000, 0.0001729800000000 ] - [ 0.0015899500000000, -0.0008305800000000, -0.0006355300000000 ] - [ 0.0008297400000000, 0.0010139300000000, -0.0012587900000000 ] - [ 0.0003776900000000, -0.0000279800000000, 0.0000524800000000 ] - [ -0.0003595400000000, -0.0003743900000000, 0.0010250500000000 ] - [ -0.0010264800000000, 0.0003313300000000, 0.0011422400000000 ] - [ -0.0000177800000000, 0.0000476900000000, 0.0001086300000000 ] - [ -0.0961586800000000, -0.0364671600000000, -0.0314881200000000 ] - [ 0.0000862000000000, 0.0001267200000000, -0.0007802800000000 ] - [ 0.0000233100000000, -0.0005267400000000, -0.0007782200000000 ] - [ -0.0364401000000000, -0.0017581500000000, 0.0279592400000000 ] - [ -0.0005025900000000, -0.0000861700000000, 0.0004059300000000 ] - [ -0.0002963900000000, 0.0001070100000000, 0.0004395000000000 ] - [ 0.0003724400000000, 0.0000799300000000, 0.0008165700000000 ] - [ 0.0004597000000000, 0.0000880300000000, 0.0009848400000000 ] - [ 0.0001614800000000, 0.0000915700000000, 0.0006883800000000 ] - [ -0.0002212100000000, -0.0000194200000000, -0.0007487500000000 ] - [ -0.0002602900000000, -0.0000302600000000, -0.0007625200000000 ] - [ -0.0003978500000000, 0.0000393400000000, -0.0007870200000000 ] - [ 0.0033875100000000, -0.0004957900000000, -0.0021678500000000 ] - [ 0.0008911900000000, 0.0000064700000000, -0.0011140100000000 ] - [ 0.0006332400000000, -0.0001809100000000, -0.0014489900000000 ] - [ 0.0014967200000000, -0.0020099300000000, 0.0010747600000000 ] - [ 0.0000025500000000, 0.0000624400000000, 0.0005616600000000 ] - [ 0.0002163900000000, -0.0002085800000000, 0.0007085400000000 ] - [ 0.0000934800000000, -0.0001074800000000, 0.0005842700000000 ] - [ 0.0001122200000000, -0.0000189200000000, 0.0006129800000000 ] - [ 0.0001610600000000, -0.0000954000000000, 0.0006501600000000 ] - [ -0.0004765900000000, -0.0000772000000000, -0.0008737200000000 ] - [ -0.0000955500000000, 0.0000777400000000, -0.0006117800000000 ] - [ -0.0004086800000000, -0.0000315200000000, -0.0007939700000000 ] - [ 0.0009406200000000, -0.0024595200000000, -0.0092526400000000 ] - [ -0.0000175500000000, -0.0000672900000000, 0.0001291400000000 ] - [ -0.0000975600000000, 0.0001938300000000, -0.0000658700000000 ] - [ 0.0003159500000000, -0.0002249600000000, 0.0002012200000000 ] - [ 0.0003171400000000, -0.0000783200000000, 0.0000290000000000 ] - [ 0.0001306700000000, -0.0001491300000000, 0.0002460200000000 ] - [ 0.0000786200000000, -0.0005832100000000, 0.0004602600000000 ] - [ -0.0001124400000000, -0.0005856600000000, 0.0000203700000000 ] - [ -0.0000933000000000, -0.0005804000000000, -0.0000003400000000 ] - [ 0.1528163300000000, 0.0513893400000000, 0.0069537600000000 ] - [ 0.0006001900000000, 0.0002948100000000, 0.0005340600000000 ] - [ 0.0006105900000000, -0.0005587500000000, 0.0006284400000000 ] - [ 0.0004660100000000, 0.0002240600000000, -0.0017034500000000 ] - [ 0.0005028200000000, -0.0004959100000000, -0.0019723400000000 ] - [ -0.0002639600000000, -0.0001156200000000, -0.0004778400000000 ] - [ 0.0051286200000000, -0.0006501100000000, 0.0012599000000000 ] - [ 0.0003036700000000, -0.0001013300000000, -0.0002573900000000 ] - [ 0.0002886100000000, -0.0000701500000000, -0.0004162500000000 ] - [ -0.0000618900000000, -0.0002451300000000, 0.0000010200000000 ] - [ -0.0000616000000000, -0.0000842900000000, -0.0000212400000000 ] - [ 0.0000690700000000, -0.0001936700000000, -0.0000141200000000 ] - [ -0.0105568900000000, -0.0039656800000000, 0.0076426300000000 ] - [ -0.0002811700000000, 0.0002497800000000, 0.0005972400000000 ] - [ 0.0001427700000000, -0.0005100100000000, 0.0000683100000000 ] - [ -0.0046445700000000, -0.0004037700000000, 0.0006516900000000 ] - [ -0.0017756100000000, 0.0011903600000000, 0.0010189400000000 ] - [ -0.0019968200000000, -0.0017701900000000, 0.0013652400000000 ] - [ 0.0001880400000000, 0.0000549500000000, -0.0000872500000000 ] - [ 0.0002159200000000, 0.0000826100000000, -0.0000865900000000 ] - [ 0.0002636800000000, 0.0000252000000000, -0.0000243400000000 ] - [ -0.0017410400000000, 0.0007464400000000, -0.0002199000000000 ] - [ -0.0003792400000000, -0.0002634900000000, 0.0002031400000000 ] - [ -0.0003821900000000, 0.0000554000000000, 0.0001933600000000 ] - [ -0.0000596900000000, 0.0001322800000000, 0.0000802300000000 ] - [ -0.0000402400000000, 0.0000688400000000, 0.0002111900000000 ] - [ 0.0000777700000000, 0.0001007400000000, 0.0002839700000000 ] - [ -0.0002468600000000, 0.0006656900000000, -0.0000426300000000 ] - [ -0.0002830200000000, 0.0005413700000000, 0.0000982400000000 ] - [ -0.0001490000000000, 0.0005648000000000, -0.0000258800000000 ] - [ -0.0009101200000000, 0.0004534100000000, 0.0002109800000000 ] - [ -0.0003110900000000, 0.0000652700000000, -0.0001585300000000 ] - [ -0.0001930300000000, 0.0002647600000000, -0.0000516700000000 ] - [ -0.0005500600000000, 0.0001546000000000, -0.0001179000000000 ] - [ -0.0005408400000000, 0.0001089600000000, -0.0000111500000000 ] - [ -0.0004288800000000, 0.0000834900000000, -0.0003503200000000 ] - [ 0.0004067400000000, 0.0004635700000000, -0.0010495400000000 ] - [ 0.0001627600000000, -0.0000847100000000, -0.0002127000000000 ] - [ 0.0002748500000000, 0.0002140800000000, -0.0003405500000000 ] - [ 0.0001230800000000, 0.0002700400000000, -0.0000281300000000 ] - [ 0.0000544800000000, 0.0001252400000000, -0.0000142000000000 ] - [ 0.0000773000000000, 0.0001966800000000, -0.0000164100000000 ] - [ -0.0002270200000000, 0.0013578200000000, -0.0002146500000000 ] - [ 0.0001331800000000, -0.0015267600000000, -0.0008459500000000 ] - [ 0.0001509700000000, 0.0006310600000000, 0.0000253700000000 ] - [ -0.0059724500000000, -0.0019411700000000, 0.0067250100000000 ] - [ 0.0000959100000000, -0.0001444600000000, 0.0002595400000000 ] - [ -0.0001280100000000, 0.0006931500000000, 0.0004723900000000 ] - [ 0.0001901600000000, 0.0000803900000000, 0.0001163300000000 ] - [ 0.0001506800000000, -0.0001866600000000, 0.0000462900000000 ] - [ 0.0002652600000000, -0.0000712200000000, 0.0000182200000000 ]- atom: 58 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001096200000000, 0.0011139700000000, -0.0006116700000000 ] - [ -0.0001910400000000, -0.0006754900000000, 0.0003842800000000 ] - [ 0.0002139700000000, -0.0006040200000000, -0.0006092400000000 ] - [ -0.0001300900000000, 0.0002103100000000, 0.0003408800000000 ] - [ -0.0002026300000000, -0.0003149000000000, 0.0000373400000000 ] - [ -0.0001368800000000, -0.0001887200000000, 0.0002580500000000 ] - [ 0.0046529700000000, 0.0086934500000000, 0.0052686800000000 ] - [ -0.0049703900000000, 0.0095163900000000, -0.0061671300000000 ] - [ 0.0000982600000000, -0.0016304300000000, -0.0000817500000000 ] - [ -0.0003369400000000, 0.0003679900000000, 0.0002651300000000 ] - [ -0.0001532100000000, 0.0000347600000000, -0.0002975800000000 ] - [ -0.0001065500000000, -0.0007922200000000, 0.0001448200000000 ] - [ 0.0001857800000000, 0.0008855800000000, 0.0003082200000000 ] - [ 0.0001724400000000, -0.0003461900000000, 0.0002723600000000 ] - [ -0.0004896100000000, -0.0001882000000000, -0.0004874800000000 ] - [ -0.0002346600000000, 0.0004124900000000, -0.0001480600000000 ] - [ -0.0001823300000000, -0.0001698800000000, 0.0000742300000000 ] - [ -0.0001501700000000, 0.0000010200000000, 0.0002228500000000 ] - [ 0.0009885400000000, 0.0009843900000000, -0.0001069300000000 ] - [ 0.0000551200000000, -0.0000744700000000, 0.0004385400000000 ] - [ 0.0003473200000000, -0.0007711500000000, 0.0001243400000000 ] - [ 0.0007947300000000, 0.0006909200000000, 0.0011387600000000 ] - [ 0.0003195100000000, 0.0002008700000000, -0.0002650700000000 ] - [ 0.0001572300000000, -0.0006129900000000, 0.0001842600000000 ] - [ 0.0378738700000000, 0.0357687000000000, 0.0136005600000000 ] - [ -0.0001038800000000, -0.0001932700000000, -0.0008413100000000 ] - [ 0.0013825000000000, -0.0009021600000000, -0.0006858900000000 ] - [ 0.0017154500000000, 0.0205428300000000, 0.0043689700000000 ] - [ -0.0003381000000000, -0.0001527800000000, 0.0000524700000000 ] - [ -0.0009920100000000, -0.0003970700000000, 0.0012820900000000 ] - [ -0.0002365600000000, 0.0001732400000000, 0.0001644600000000 ] - [ 0.0004763300000000, 0.0001129300000000, 0.0010301100000000 ] - [ 0.0001886200000000, 0.0000523400000000, 0.0006191100000000 ] - [ -0.0006422400000000, 0.0001340400000000, -0.0009045900000000 ] - [ -0.0003082100000000, 0.0000009000000000, -0.0007687200000000 ] - [ -0.0003657000000000, 0.0000181900000000, -0.0008136900000000 ] - [ -0.0005202500000000, -0.0000766300000000, -0.0007031600000000 ] - [ 0.0008127900000000, 0.0000080200000000, -0.0011152500000000 ] - [ 0.0003041000000000, 0.0001345900000000, -0.0003626200000000 ] - [ -0.0002409800000000, 0.0023139300000000, 0.0001331500000000 ] - [ 0.0000110600000000, -0.0001386300000000, 0.0005528600000000 ] - [ 0.0000637100000000, -0.0002344400000000, 0.0008479700000000 ] - [ 0.0002051400000000, -0.0000728400000000, 0.0006279600000000 ] - [ 0.0001758200000000, -0.0001110300000000, 0.0006413000000000 ] - [ 0.0001145300000000, -0.0001044800000000, 0.0006073600000000 ] - [ -0.0002803200000000, 0.0000141900000000, -0.0008140000000000 ] - [ -0.0005131700000000, -0.0001026900000000, -0.0007769600000000 ] - [ -0.0004837600000000, -0.0000664200000000, -0.0008253800000000 ] - [ 0.0022017600000000, -0.0025509500000000, 0.0071832300000000 ] - [ -0.0001481500000000, 0.0002671000000000, 0.0000550600000000 ] - [ -0.0003909400000000, 0.0009968100000000, -0.0004613800000000 ] - [ 0.0001407500000000, -0.0001721300000000, 0.0002262200000000 ] - [ 0.0000322100000000, -0.0001020800000000, 0.0002273900000000 ] - [ 0.0001110600000000, 0.0000594700000000, 0.0002869900000000 ] - [ -0.0001251200000000, -0.0006533700000000, 0.0000312400000000 ] - [ -0.0001386600000000, -0.0004077500000000, 0.0000041100000000 ] - [ -0.0001443300000000, -0.0006396800000000, 0.0000540200000000 ] - [ -0.0531304000000000, -0.0617435000000000, -0.0202103100000000 ] - [ 0.0003046000000000, 0.0014204000000000, 0.0005803700000000 ] - [ -0.0005542100000000, 0.0014028300000000, -0.0006855000000000 ] - [ -0.0010255400000000, -0.0004296200000000, 0.0020495500000000 ] - [ 0.0004656500000000, -0.0005118000000000, -0.0026694100000000 ] - [ -0.0002969500000000, 0.0002504200000000, -0.0003324200000000 ] - [ 0.0005320200000000, -0.0068704100000000, 0.0000341500000000 ] - [ 0.0001963000000000, 0.0000147700000000, -0.0000524500000000 ] - [ 0.0006991600000000, -0.0001369000000000, -0.0008946900000000 ] - [ 0.0001737300000000, -0.0002677500000000, 0.0002713800000000 ] - [ 0.0000130700000000, -0.0002717700000000, -0.0002958900000000 ] - [ 0.0000637900000000, -0.0000906800000000, 0.0000084900000000 ] - [ 0.0062807300000000, -0.0014909800000000, -0.0038900500000000 ] - [ -0.0004174000000000, 0.0003220800000000, 0.0008229700000000 ] - [ 0.0003403700000000, -0.0001560900000000, 0.0001349900000000 ] - [ 0.0007486200000000, -0.0029317100000000, -0.0001034800000000 ] - [ -0.0018694100000000, 0.0023011000000000, 0.0012070100000000 ] - [ 0.0016953900000000, 0.0022156300000000, -0.0003347200000000 ] - [ 0.0003909200000000, -0.0001310800000000, 0.0000669600000000 ] - [ 0.0001519700000000, 0.0000890500000000, -0.0000220800000000 ] - [ 0.0002623300000000, 0.0002013200000000, 0.0000417600000000 ] - [ 0.0005758600000000, -0.0010162000000000, 0.0002365300000000 ] - [ -0.0001382600000000, -0.0000322300000000, 0.0003409700000000 ] - [ -0.0004658100000000, -0.0000271900000000, -0.0002834900000000 ] - [ 0.0002166100000000, -0.0000050600000000, 0.0005332100000000 ] - [ 0.0000041100000000, 0.0000931100000000, 0.0001905800000000 ] - [ 0.0001648900000000, 0.0002553300000000, 0.0002742500000000 ] - [ -0.0000707200000000, 0.0003420900000000, 0.0000042900000000 ] - [ -0.0001770900000000, 0.0006708600000000, 0.0000427400000000 ] - [ -0.0001093400000000, 0.0006924600000000, 0.0000625200000000 ] - [ 0.0001989200000000, 0.0000782100000000, -0.0000265700000000 ] - [ -0.0001991200000000, 0.0004168000000000, -0.0001535600000000 ] - [ 0.0000103100000000, 0.0001451700000000, 0.0001228100000000 ] - [ -0.0003477000000000, -0.0000826300000000, -0.0003357900000000 ] - [ -0.0002952100000000, 0.0000570300000000, -0.0004962200000000 ] - [ -0.0003503200000000, 0.0003618800000000, -0.0002472700000000 ] - [ -0.0000086700000000, -0.0001061800000000, 0.0000932100000000 ] - [ 0.0001487700000000, 0.0002676000000000, -0.0000904600000000 ] - [ 0.0004051300000000, 0.0001470100000000, -0.0006102300000000 ] - [ -0.0000153400000000, 0.0000732900000000, 0.0000776700000000 ] - [ 0.0001420200000000, 0.0002514200000000, -0.0000438300000000 ] - [ 0.0000692000000000, 0.0002690500000000, 0.0000258000000000 ] - [ -0.0004936400000000, 0.0006249900000000, -0.0002576400000000 ] - [ 0.0034537900000000, -0.0067132800000000, 0.0015035500000000 ] - [ 0.0001923500000000, 0.0009778600000000, 0.0000358700000000 ] - [ 0.0016032400000000, -0.0024625400000000, -0.0020805200000000 ] - [ -0.0000042500000000, 0.0004612400000000, 0.0001452600000000 ] - [ -0.0009742700000000, 0.0009951800000000, 0.0008982600000000 ] - [ 0.0002523200000000, -0.0001706500000000, 0.0000149900000000 ] - [ 0.0002864200000000, -0.0001158800000000, 0.0000461900000000 ] - [ 0.0002527100000000, 0.0001035600000000, 0.0000387500000000 ]- atom: 58 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000922300000000, -0.0013773600000000, 0.0007607700000000 ] - [ 0.0002197700000000, 0.0004158600000000, -0.0002570400000000 ] - [ -0.0001846600000000, 0.0003467200000000, 0.0007396300000000 ] - [ -0.0002117600000000, -0.0003642500000000, -0.0001312900000000 ] - [ -0.0001460400000000, 0.0001626900000000, 0.0001539100000000 ] - [ -0.0002117000000000, 0.0000305900000000, -0.0000670600000000 ] - [ -0.0045888500000000, -0.0091701700000000, -0.0053198100000000 ] - [ 0.0050403000000000, -0.0093908900000000, 0.0061260200000000 ] - [ 0.0002581400000000, 0.0014803700000000, 0.0002751700000000 ] - [ 0.0003009100000000, -0.0006424300000000, -0.0001448100000000 ] - [ 0.0001173600000000, -0.0002810500000000, 0.0004193800000000 ] - [ 0.0000778900000000, 0.0005339100000000, -0.0000215800000000 ] - [ -0.0001472800000000, -0.0006260700000000, -0.0001781400000000 ] - [ -0.0001411600000000, 0.0006057300000000, -0.0001515500000000 ] - [ 0.0005270600000000, 0.0004534600000000, 0.0006153900000000 ] - [ -0.0001128700000000, -0.0002578300000000, 0.0003423400000000 ] - [ -0.0001636200000000, 0.0003277700000000, 0.0001175800000000 ] - [ -0.0001983300000000, 0.0001526600000000, -0.0000303800000000 ] - [ -0.0006442100000000, -0.0008354800000000, 0.0002980700000000 ] - [ 0.0002932500000000, 0.0002317900000000, -0.0002505500000000 ] - [ -0.0000024900000000, 0.0009300500000000, 0.0000682300000000 ] - [ -0.0008263400000000, -0.0004391800000000, -0.0010220000000000 ] - [ -0.0003521600000000, 0.0000613700000000, 0.0003892300000000 ] - [ -0.0001902600000000, 0.0008763500000000, -0.0000633600000000 ] - [ -0.0363101800000000, -0.0357941100000000, -0.0151143700000000 ] - [ 0.0009358700000000, 0.0002774200000000, -0.0007945000000000 ] - [ -0.0005598500000000, 0.0010091900000000, -0.0009490200000000 ] - [ -0.0018721600000000, -0.0204468100000000, -0.0035732000000000 ] - [ 0.0000124100000000, 0.0003351900000000, 0.0012169200000000 ] - [ 0.0006765400000000, 0.0005873700000000, -0.0000209500000000 ] - [ 0.0005516100000000, 0.0000082100000000, 0.0011109800000000 ] - [ -0.0001606500000000, 0.0000689600000000, 0.0002487100000000 ] - [ 0.0001277300000000, 0.0001285700000000, 0.0006525100000000 ] - [ -0.0001950600000000, -0.0000485600000000, -0.0007326100000000 ] - [ -0.0005260400000000, 0.0000843700000000, -0.0008676000000000 ] - [ -0.0004733000000000, 0.0000696000000000, -0.0008226100000000 ] - [ 0.0013549400000000, 0.0000009200000000, -0.0009367000000000 ] - [ 0.0000200300000000, -0.0000860800000000, -0.0005040200000000 ] - [ 0.0005409200000000, -0.0002131600000000, -0.0012788400000000 ] - [ -0.0000789500000000, -0.0024953400000000, 0.0011460400000000 ] - [ -0.0003369200000000, -0.0000520900000000, 0.0007227500000000 ] - [ -0.0003955700000000, 0.0000475600000000, 0.0004179600000000 ] - [ 0.0001092600000000, -0.0001163800000000, 0.0006466600000000 ] - [ 0.0001270700000000, -0.0000803800000000, 0.0006287300000000 ] - [ 0.0002007800000000, -0.0000846300000000, 0.0006678200000000 ] - [ -0.0005616400000000, -0.0000955500000000, -0.0008259300000000 ] - [ -0.0003109300000000, 0.0000267500000000, -0.0008501200000000 ] - [ -0.0003583800000000, -0.0000144100000000, -0.0008140100000000 ] - [ -0.0027119400000000, 0.0025866200000000, -0.0071305300000000 ] - [ -0.0003592500000000, -0.0001549000000000, 0.0000040900000000 ] - [ -0.0001206500000000, -0.0008937800000000, 0.0005267300000000 ] - [ 0.0000895500000000, -0.0000555100000000, 0.0004145000000000 ] - [ 0.0001953200000000, -0.0001296100000000, 0.0004013700000000 ] - [ 0.0001162000000000, -0.0002912100000000, 0.0003421200000000 ] - [ -0.0001376900000000, -0.0005070500000000, 0.0000148700000000 ] - [ -0.0001220600000000, -0.0007534000000000, 0.0000442200000000 ] - [ -0.0001163500000000, -0.0005102500000000, -0.0000073200000000 ] - [ 0.0526263700000000, 0.0616173700000000, 0.0208719900000000 ] - [ -0.0004334200000000, -0.0017933800000000, -0.0005640900000000 ] - [ 0.0004287000000000, -0.0018119400000000, 0.0007100300000000 ] - [ 0.0003683900000000, 0.0002084100000000, -0.0027838200000000 ] - [ -0.0011222600000000, 0.0002883700000000, 0.0019427700000000 ] - [ -0.0003662400000000, -0.0004749300000000, -0.0003683500000000 ] - [ 0.0001263800000000, 0.0066693500000000, -0.0007010400000000 ] - [ 0.0004680700000000, -0.0002420100000000, -0.0006529100000000 ] - [ -0.0000360300000000, -0.0000821400000000, 0.0001927300000000 ] - [ -0.0000432600000000, -0.0001165300000000, -0.0002576100000000 ] - [ 0.0001200100000000, -0.0001185600000000, 0.0003043900000000 ] - [ 0.0000636300000000, -0.0002986000000000, -0.0000017000000000 ] - [ -0.0060575200000000, 0.0003805700000000, 0.0039794500000000 ] - [ 0.0006735100000000, -0.0014732200000000, -0.0007617700000000 ] - [ -0.0000809500000000, -0.0010009200000000, -0.0000859300000000 ] - [ -0.0009963500000000, 0.0027077700000000, 0.0007586300000000 ] - [ 0.0016433800000000, -0.0025297200000000, -0.0005679000000000 ] - [ -0.0019389000000000, -0.0024611500000000, 0.0009758100000000 ] - [ 0.0001186600000000, 0.0002410600000000, -0.0000216300000000 ] - [ 0.0003551100000000, 0.0000231800000000, 0.0000727300000000 ] - [ 0.0002395800000000, -0.0000868700000000, 0.0000116500000000 ] - [ -0.0010750200000000, 0.0008976600000000, -0.0001776500000000 ] - [ -0.0003735500000000, -0.0000829600000000, -0.0002782500000000 ] - [ -0.0000251400000000, -0.0000902400000000, 0.0003461000000000 ] - [ 0.0000178800000000, 0.0002379500000000, 0.0001023600000000 ] - [ 0.0002268400000000, 0.0001368700000000, 0.0004456900000000 ] - [ 0.0000650500000000, -0.0000245100000000, 0.0003609200000000 ] - [ -0.0001883100000000, 0.0008100500000000, 0.0000419500000000 ] - [ -0.0000814500000000, 0.0004824500000000, 0.0000062500000000 ] - [ -0.0001546800000000, 0.0004608900000000, -0.0000142900000000 ] - [ -0.0003226100000000, 0.0003075100000000, 0.0000403500000000 ] - [ 0.0000635900000000, -0.0000256700000000, 0.0001645200000000 ] - [ -0.0001352300000000, 0.0002427500000000, -0.0001219000000000 ] - [ -0.0003199100000000, 0.0003062800000000, -0.0003758000000000 ] - [ -0.0003712200000000, 0.0001680900000000, -0.0002089500000000 ] - [ -0.0003161500000000, -0.0001397600000000, -0.0004629600000000 ] - [ 0.0006764000000000, 0.0003322400000000, -0.0008043000000000 ] - [ 0.0005209900000000, -0.0000452600000000, -0.0006204800000000 ] - [ 0.0002557200000000, 0.0000769200000000, -0.0000820600000000 ] - [ 0.0001458600000000, 0.0003132600000000, -0.0000617700000000 ] - [ -0.0000050600000000, 0.0001404400000000, 0.0000558000000000 ] - [ 0.0000732500000000, 0.0001244700000000, -0.0000123800000000 ] - [ 0.0007521000000000, 0.0005372200000000, 0.0003069600000000 ] - [ -0.0030999700000000, 0.0078404200000000, -0.0013879600000000 ] - [ 0.0000731100000000, 0.0001749800000000, 0.0000165400000000 ] - [ -0.0018110800000000, 0.0026912100000000, 0.0027283100000000 ] - [ -0.0002230800000000, -0.0002317800000000, 0.0004910900000000 ] - [ 0.0007520000000000, -0.0007705300000000, -0.0002690300000000 ] - [ 0.0002573500000000, 0.0000608300000000, 0.0000330000000000 ] - [ 0.0002286500000000, 0.0000042900000000, 0.0000103900000000 ] - [ 0.0002654400000000, -0.0002143000000000, 0.0000213100000000 ]- atom: 58 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022906600000000, 0.0002490500000000, -0.0033621200000000 ] - [ 0.0003763400000000, -0.0000203900000000, -0.0001228300000000 ] - [ 0.0002544600000000, -0.0004146000000000, -0.0003531600000000 ] - [ -0.0010507100000000, -0.0004527900000000, -0.0020483800000000 ] - [ -0.0001867100000000, -0.0003389200000000, -0.0000866300000000 ] - [ -0.0001912800000000, 0.0002045300000000, -0.0001015200000000 ] - [ 0.0016571100000000, 0.0018883800000000, 0.0042794100000000 ] - [ 0.0012776400000000, -0.0018533000000000, 0.0043412100000000 ] - [ 0.0003660200000000, -0.0000535900000000, 0.0002202400000000 ] - [ 0.0012106100000000, 0.0018092700000000, 0.0002023800000000 ] - [ 0.0010321600000000, -0.0021794400000000, 0.0002400100000000 ] - [ 0.0000086900000000, -0.0001028400000000, 0.0001675300000000 ] - [ -0.0006000500000000, 0.0001682400000000, -0.0003969200000000 ] - [ -0.0002723000000000, 0.0000945200000000, -0.0003205900000000 ] - [ -0.0003505100000000, 0.0000637900000000, -0.0004082700000000 ] - [ -0.0000945800000000, 0.0000919100000000, -0.0003237200000000 ] - [ -0.0001690800000000, -0.0000731100000000, 0.0000491700000000 ] - [ -0.0001101700000000, 0.0002642200000000, -0.0000355500000000 ] - [ 0.0004407600000000, 0.0009623200000000, 0.0003286700000000 ] - [ -0.0002397600000000, -0.0007912700000000, 0.0007481400000000 ] - [ 0.0001194100000000, -0.0000370500000000, 0.0001762200000000 ] - [ -0.0004698900000000, 0.0004527700000000, -0.0001869400000000 ] - [ 0.0004474300000000, -0.0001469500000000, -0.0002250600000000 ] - [ -0.0000293200000000, 0.0001712400000000, 0.0001460700000000 ] - [ 0.0292158000000000, 0.0146054700000000, 0.0385167600000000 ] - [ 0.0007249900000000, 0.0000693400000000, -0.0008086500000000 ] - [ 0.0006380300000000, -0.0000439600000000, -0.0002273500000000 ] - [ -0.0256925600000000, 0.0048976800000000, 0.1026408200000000 ] - [ -0.0001641500000000, 0.0001362000000000, 0.0009815700000000 ] - [ -0.0002498800000000, 0.0002300300000000, 0.0011086600000000 ] - [ -0.0002933700000000, 0.0002687200000000, -0.0001316800000000 ] - [ -0.0000807000000000, -0.0000142200000000, 0.0000292800000000 ] - [ 0.0001127700000000, 0.0000883700000000, 0.0005169500000000 ] - [ -0.0006540200000000, 0.0001144700000000, -0.0011582300000000 ] - [ -0.0005283000000000, 0.0000703100000000, -0.0010053900000000 ] - [ -0.0004414300000000, 0.0000467200000000, -0.0008989000000000 ] - [ -0.0001368400000000, -0.0002543300000000, 0.0000348000000000 ] - [ 0.0001894900000000, -0.0001580100000000, -0.0000757600000000 ] - [ 0.0001859800000000, 0.0001343400000000, -0.0000649400000000 ] - [ 0.0000593200000000, 0.0003390100000000, -0.0006510900000000 ] - [ -0.0001732700000000, -0.0001150000000000, 0.0006286500000000 ] - [ -0.0002200000000000, -0.0000914400000000, 0.0007065400000000 ] - [ 0.0001991400000000, -0.0000608900000000, 0.0005614100000000 ] - [ 0.0002578300000000, -0.0001198300000000, 0.0006106500000000 ] - [ 0.0001424800000000, -0.0000951500000000, 0.0005554600000000 ] - [ -0.0004785900000000, 0.0000032900000000, -0.0011074700000000 ] - [ -0.0005132900000000, -0.0000007800000000, -0.0010027700000000 ] - [ -0.0004286600000000, -0.0000430600000000, -0.0008887200000000 ] - [ 0.0091550000000000, 0.0074608800000000, 0.0174363500000000 ] - [ -0.0003470700000000, 0.0000931700000000, 0.0000224200000000 ] - [ -0.0001616600000000, -0.0004277900000000, -0.0001114200000000 ] - [ 0.0004678200000000, -0.0005490700000000, 0.0006287300000000 ] - [ 0.0003159400000000, 0.0001794800000000, 0.0004157800000000 ] - [ 0.0001741800000000, -0.0001178600000000, 0.0003951400000000 ] - [ 0.0000285400000000, -0.0001612300000000, 0.0005528400000000 ] - [ -0.0001366300000000, -0.0005690500000000, 0.0000763700000000 ] - [ -0.0001207500000000, -0.0006376000000000, 0.0000509500000000 ] - [ -0.0071029700000000, -0.0209320400000000, -0.1520304300000000 ] - [ -0.0006925700000000, -0.0008997000000000, -0.0006927100000000 ] - [ -0.0005830400000000, 0.0003791000000000, -0.0006951400000000 ] - [ -0.0003149600000000, 0.0005277600000000, 0.0020312400000000 ] - [ -0.0005803700000000, -0.0006211000000000, 0.0020372200000000 ] - [ -0.0003445700000000, -0.0000896500000000, -0.0001343400000000 ] - [ -0.0036010100000000, -0.0003380600000000, 0.0013713000000000 ] - [ 0.0005474900000000, 0.0002680900000000, -0.0006194900000000 ] - [ 0.0006284500000000, -0.0005757700000000, -0.0006104600000000 ] - [ 0.0000325200000000, -0.0004922900000000, 0.0005478700000000 ] - [ 0.0000496600000000, 0.0000674700000000, 0.0005418000000000 ] - [ 0.0000377700000000, -0.0001905300000000, 0.0000875600000000 ] - [ -0.0037847900000000, -0.0036136500000000, -0.0044482700000000 ] - [ 0.0003445900000000, -0.0006727700000000, -0.0010144200000000 ] - [ 0.0001308900000000, -0.0006101400000000, -0.0000382800000000 ] - [ 0.0032055900000000, 0.0001180400000000, -0.0007299200000000 ] - [ 0.0022052300000000, -0.0024009200000000, -0.0003779500000000 ] - [ 0.0019131900000000, 0.0020121000000000, -0.0003392700000000 ] - [ 0.0003731700000000, 0.0000251200000000, 0.0002339300000000 ] - [ 0.0002729500000000, 0.0000391300000000, 0.0001841200000000 ] - [ 0.0002379600000000, 0.0000769100000000, 0.0001093500000000 ] - [ 0.0000059700000000, -0.0002944200000000, -0.0001840700000000 ] - [ -0.0004351500000000, 0.0002750600000000, -0.0003883600000000 ] - [ -0.0004213700000000, -0.0003661100000000, -0.0004154800000000 ] - [ -0.0001603000000000, -0.0002372400000000, 0.0010893800000000 ] - [ 0.0001259000000000, 0.0003525200000000, 0.0008461100000000 ] - [ 0.0001679400000000, 0.0000873700000000, 0.0004160200000000 ] - [ -0.0000502700000000, 0.0005008300000000, 0.0000989300000000 ] - [ -0.0000941400000000, 0.0006325900000000, 0.0000579900000000 ] - [ -0.0001245500000000, 0.0005667100000000, 0.0001010600000000 ] - [ -0.0002734000000000, 0.0002311300000000, -0.0000755400000000 ] - [ 0.0000958500000000, 0.0003552900000000, 0.0000698700000000 ] - [ -0.0000061300000000, 0.0000648900000000, -0.0000046800000000 ] - [ -0.0001549700000000, 0.0000500900000000, -0.0003356700000000 ] - [ -0.0001122900000000, 0.0001546200000000, -0.0005948100000000 ] - [ -0.0002480500000000, 0.0001431200000000, -0.0002374500000000 ] - [ 0.0000110900000000, 0.0001790000000000, 0.0001238500000000 ] - [ 0.0003746100000000, 0.0001570500000000, -0.0003949900000000 ] - [ 0.0003934300000000, -0.0000366400000000, -0.0005186300000000 ] - [ 0.0000200200000000, 0.0001268400000000, 0.0000816100000000 ] - [ 0.0000459100000000, 0.0002465700000000, -0.0000057300000000 ] - [ 0.0000408200000000, 0.0001777100000000, 0.0000911900000000 ] - [ 0.0000708000000000, 0.0002945000000000, -0.0000203100000000 ] - [ 0.0026292300000000, 0.0025032700000000, -0.0034974800000000 ] - [ -0.0000040200000000, 0.0005794200000000, -0.0000559400000000 ] - [ -0.0112051300000000, -0.0047883600000000, -0.0039780900000000 ] - [ -0.0002717200000000, 0.0003333500000000, 0.0002799900000000 ] - [ -0.0005721700000000, 0.0006130700000000, 0.0001825600000000 ] - [ 0.0001342700000000, 0.0000426500000000, 0.0002640100000000 ] - [ 0.0000625500000000, -0.0002331800000000, 0.0002248700000000 ] - [ 0.0002169900000000, -0.0000230000000000, 0.0001010000000000 ]- atom: 58 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022863200000000, -0.0005190700000000, 0.0035101100000000 ] - [ -0.0003457200000000, -0.0002402300000000, 0.0002447900000000 ] - [ -0.0002247400000000, 0.0001593000000000, 0.0004750200000000 ] - [ 0.0006878200000000, 0.0002978000000000, 0.0022323800000000 ] - [ -0.0001628800000000, 0.0001830700000000, 0.0002821600000000 ] - [ -0.0001583700000000, -0.0003570500000000, 0.0002979900000000 ] - [ -0.0013817400000000, -0.0021014000000000, -0.0040849000000000 ] - [ -0.0009945600000000, 0.0017839800000000, -0.0041726200000000 ] - [ -0.0000164700000000, -0.0001016600000000, -0.0000296200000000 ] - [ -0.0012313900000000, -0.0020541300000000, -0.0000847300000000 ] - [ -0.0010610600000000, 0.0019068300000000, -0.0001098400000000 ] - [ -0.0000405000000000, -0.0001567500000000, -0.0000419900000000 ] - [ 0.0006367500000000, 0.0000893800000000, 0.0005191600000000 ] - [ 0.0003050800000000, 0.0001640900000000, 0.0004408800000000 ] - [ 0.0003851400000000, 0.0001997500000000, 0.0005279600000000 ] - [ -0.0002482200000000, 0.0000627300000000, 0.0005188000000000 ] - [ -0.0001763200000000, 0.0002279800000000, 0.0001468400000000 ] - [ -0.0002363000000000, -0.0001076600000000, 0.0002327900000000 ] - [ -0.0000843000000000, -0.0008144000000000, -0.0001381200000000 ] - [ 0.0005977300000000, 0.0009553000000000, -0.0005524900000000 ] - [ 0.0002300800000000, 0.0001934300000000, 0.0000165600000000 ] - [ 0.0004528100000000, -0.0002130800000000, 0.0003232600000000 ] - [ -0.0004574300000000, 0.0004255100000000, 0.0003562300000000 ] - [ -0.0000017300000000, 0.0000892200000000, -0.0000198600000000 ] - [ -0.0282749500000000, -0.0144445400000000, -0.0401743800000000 ] - [ 0.0001152900000000, 0.0000165500000000, -0.0008259100000000 ] - [ 0.0001975400000000, 0.0001242400000000, -0.0014114000000000 ] - [ 0.0231081200000000, -0.0045963700000000, -0.0959483400000000 ] - [ -0.0001622100000000, 0.0000512700000000, 0.0002893500000000 ] - [ -0.0000758600000000, -0.0000441900000000, 0.0001646400000000 ] - [ 0.0006044800000000, -0.0000874500000000, 0.0014033900000000 ] - [ 0.0003902300000000, 0.0001989600000000, 0.0012437700000000 ] - [ 0.0001921700000000, 0.0000970100000000, 0.0007523100000000 ] - [ -0.0001807400000000, -0.0000300500000000, -0.0004836800000000 ] - [ -0.0003041500000000, 0.0000140100000000, -0.0006330600000000 ] - [ -0.0003912900000000, 0.0000383000000000, -0.0007355900000000 ] - [ 0.0009916200000000, 0.0001475600000000, -0.0016838500000000 ] - [ 0.0006450800000000, 0.0000800000000000, -0.0015512600000000 ] - [ 0.0006563900000000, -0.0002105000000000, -0.0015775600000000 ] - [ -0.0003866800000000, -0.0005152300000000, 0.0019206100000000 ] - [ -0.0001469400000000, -0.0000793800000000, 0.0006454600000000 ] - [ -0.0001018000000000, -0.0001000400000000, 0.0005626800000000 ] - [ 0.0001081500000000, -0.0001290000000000, 0.0007066300000000 ] - [ 0.0000476400000000, -0.0000705900000000, 0.0006561900000000 ] - [ 0.0001624000000000, -0.0000954600000000, 0.0007114900000000 ] - [ -0.0003568400000000, -0.0000819300000000, -0.0005306500000000 ] - [ -0.0003134600000000, -0.0000771800000000, -0.0006211800000000 ] - [ -0.0004060500000000, -0.0000353300000000, -0.0007522500000000 ] - [ -0.0094727700000000, -0.0071816700000000, -0.0170451900000000 ] - [ -0.0001696000000000, 0.0000158400000000, 0.0000418000000000 ] - [ -0.0003453800000000, 0.0005472600000000, 0.0001636800000000 ] - [ -0.0002319700000000, 0.0003162100000000, 0.0000078100000000 ] - [ -0.0000854700000000, -0.0004097200000000, 0.0002090500000000 ] - [ 0.0000564200000000, -0.0001142800000000, 0.0002369300000000 ] - [ -0.0002895800000000, -0.0009930000000000, -0.0005062600000000 ] - [ -0.0001225000000000, -0.0005893100000000, -0.0000288000000000 ] - [ -0.0001407800000000, -0.0005136300000000, -0.0000028400000000 ] - [ 0.0091566600000000, 0.0201590800000000, 0.1462995300000000 ] - [ 0.0005534400000000, 0.0005016800000000, 0.0007101200000000 ] - [ 0.0004625600000000, -0.0007642000000000, 0.0007114500000000 ] - [ -0.0003603800000000, -0.0007634500000000, -0.0027608500000000 ] - [ -0.0000886200000000, 0.0004097000000000, -0.0027469000000000 ] - [ -0.0003204900000000, -0.0001346400000000, -0.0005658100000000 ] - [ 0.0041290700000000, 0.0001196700000000, -0.0019304500000000 ] - [ 0.0001237500000000, -0.0004913700000000, -0.0000949800000000 ] - [ 0.0000414000000000, 0.0003494000000000, -0.0000960100000000 ] - [ 0.0000945800000000, 0.0001071200000000, -0.0005240800000000 ] - [ 0.0000827000000000, -0.0004551300000000, -0.0005293400000000 ] - [ 0.0000934100000000, -0.0001989500000000, -0.0000761300000000 ] - [ 0.0039604800000000, 0.0023880700000000, 0.0043855700000000 ] - [ -0.0000704400000000, -0.0004840600000000, 0.0010709600000000 ] - [ 0.0001251800000000, -0.0005440800000000, 0.0000859000000000 ] - [ -0.0034360800000000, -0.0003465400000000, 0.0013663200000000 ] - [ -0.0024393700000000, 0.0021768300000000, 0.0010080100000000 ] - [ -0.0021482900000000, -0.0022507400000000, 0.0009846300000000 ] - [ 0.0001401500000000, 0.0000813200000000, -0.0001898400000000 ] - [ 0.0002331800000000, 0.0000735000000000, -0.0001305600000000 ] - [ 0.0002683400000000, 0.0000361600000000, -0.0000543800000000 ] - [ -0.0005233200000000, 0.0001827200000000, 0.0002457300000000 ] - [ -0.0000816800000000, -0.0003860500000000, 0.0004467600000000 ] - [ -0.0000848000000000, 0.0002507000000000, 0.0004637500000000 ] - [ 0.0003896800000000, 0.0004660600000000, -0.0004391100000000 ] - [ 0.0001040200000000, -0.0001183900000000, -0.0002059700000000 ] - [ 0.0000625900000000, 0.0001432400000000, 0.0002180100000000 ] - [ -0.0002095400000000, 0.0006489600000000, -0.0000507100000000 ] - [ -0.0001658800000000, 0.0005225600000000, -0.0000087300000000 ] - [ -0.0001374400000000, 0.0005890500000000, -0.0000519800000000 ] - [ 0.0001303800000000, 0.0001667600000000, 0.0000949400000000 ] - [ -0.0002312800000000, 0.0000339500000000, -0.0000560200000000 ] - [ -0.0001187300000000, 0.0003187900000000, 0.0000190700000000 ] - [ -0.0005133500000000, 0.0001731700000000, -0.0003754800000000 ] - [ -0.0005544900000000, 0.0000701200000000, -0.0001083500000000 ] - [ -0.0004190500000000, 0.0000803500000000, -0.0004699300000000 ] - [ 0.0006464400000000, 0.0000470600000000, -0.0008370800000000 ] - [ 0.0002918100000000, 0.0000633500000000, -0.0003135200000000 ] - [ 0.0002673300000000, 0.0002630900000000, -0.0001869200000000 ] - [ 0.0001105900000000, 0.0002587500000000, -0.0000583400000000 ] - [ 0.0000881500000000, 0.0001450200000000, 0.0000179400000000 ] - [ 0.0000944600000000, 0.0002125600000000, -0.0000742500000000 ] - [ 0.0001812200000000, 0.0008653800000000, 0.0000674200000000 ] - [ -0.0022305100000000, -0.0012804500000000, 0.0035594500000000 ] - [ 0.0002721700000000, 0.0005796600000000, 0.0001086700000000 ] - [ 0.0110080000000000, 0.0050153900000000, 0.0046005400000000 ] - [ 0.0000462500000000, -0.0001027300000000, 0.0003502500000000 ] - [ 0.0003424400000000, -0.0003818200000000, 0.0004649100000000 ] - [ 0.0003822700000000, -0.0001544900000000, -0.0002202500000000 ] - [ 0.0004494700000000, 0.0001245100000000, -0.0001717100000000 ] - [ 0.0002976800000000, -0.0000879300000000, -0.0000465900000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0068981400000000, 0.0024929300000000, 0.0010105900000000 ] - [ 0.0001063500000000, -0.0001981000000000, 0.0000551400000000 ] - [ 0.0080846100000000, -0.0041595100000000, 0.0019988400000000 ] - [ 0.0008190700000000, 0.0012836300000000, -0.0001031000000000 ] - [ -0.0000918600000000, -0.0001770200000000, 0.0002311200000000 ] - [ 0.0005858500000000, -0.0013711200000000, -0.0004625300000000 ] - [ 0.0033813600000000, 0.0001972300000000, -0.0057187900000000 ] - [ 0.0007265600000000, 0.0003147600000000, -0.0001446600000000 ] - [ 0.0006659200000000, -0.0006625000000000, -0.0000076500000000 ] - [ 0.0002819400000000, -0.0002069600000000, -0.0009710900000000 ] - [ 0.0000689100000000, 0.0002146200000000, 0.0000306400000000 ] - [ 0.0000129800000000, -0.0003689800000000, 0.0000680400000000 ] - [ -0.0011293700000000, 0.0015171900000000, 0.0000531700000000 ] - [ -0.0000790600000000, -0.0001087000000000, -0.0000456700000000 ] - [ -0.0042094800000000, -0.0021350900000000, -0.0003222100000000 ] - [ -0.0008394200000000, 0.0011759200000000, 0.0001174800000000 ] - [ -0.0002519600000000, -0.0000505400000000, 0.0003236600000000 ] - [ -0.0008799500000000, -0.0009012600000000, 0.0002642500000000 ] - [ -0.0011658300000000, 0.0000959000000000, -0.0006272100000000 ] - [ -0.0002235100000000, -0.0000225600000000, -0.0002993000000000 ] - [ -0.0006168300000000, 0.0002998500000000, -0.0005053000000000 ] - [ -0.0001635000000000, 0.0001741800000000, -0.0001335700000000 ] - [ -0.0001291700000000, 0.0002442500000000, 0.0001010600000000 ] - [ -0.0000713300000000, -0.0000096000000000, 0.0000275700000000 ] - [ 0.0012513600000000, -0.0000136000000000, -0.0014940300000000 ] - [ 0.0005305300000000, 0.0000239900000000, -0.0009763000000000 ] - [ 0.0013423100000000, 0.0001641400000000, -0.0016205800000000 ] - [ 0.0002208500000000, 0.0003834500000000, 0.0008211500000000 ] - [ -0.0001167600000000, 0.0000947700000000, 0.0006118600000000 ] - [ 0.0000398300000000, 0.0001477300000000, 0.0007343800000000 ] - [ 0.0429198600000000, -0.0037332900000000, 0.0349764400000000 ] - [ 0.0006224100000000, 0.0001124800000000, 0.0009836900000000 ] - [ 0.0006121700000000, -0.0001424400000000, 0.0010029700000000 ] - [ -0.0016906000000000, 0.0005591500000000, -0.0021030700000000 ] - [ -0.0004126700000000, 0.0002073500000000, -0.0006875200000000 ] - [ -0.0003516200000000, -0.0000568800000000, -0.0008855000000000 ] - [ 0.0000989200000000, -0.0001347000000000, -0.0005442800000000 ] - [ 0.0003954000000000, -0.0000360700000000, -0.0008288000000000 ] - [ 0.0002138700000000, -0.0000326500000000, -0.0003032200000000 ] - [ -0.0003437600000000, 0.0000030300000000, 0.0005546300000000 ] - [ -0.0002122000000000, -0.0000907300000000, 0.0006042000000000 ] - [ -0.0003598100000000, -0.0000138000000000, 0.0004992200000000 ] - [ -0.0013651100000000, -0.0013904900000000, 0.0006348600000000 ] - [ -0.0005496600000000, -0.0000194300000000, 0.0004635400000000 ] - [ -0.0005964800000000, -0.0005240400000000, 0.0007691200000000 ] - [ -0.0011695500000000, 0.0002683600000000, 0.0006312200000000 ] - [ -0.0004804700000000, 0.0000386600000000, -0.0003008800000000 ] - [ -0.0000381200000000, -0.0002367900000000, -0.0002143600000000 ] - [ -0.0004887400000000, -0.0000162800000000, 0.0003073400000000 ] - [ -0.0002762200000000, 0.0000808900000000, 0.0001013500000000 ] - [ -0.0004419200000000, 0.0000900900000000, 0.0003031600000000 ] - [ -0.0000950100000000, -0.0000730800000000, 0.0001561400000000 ] - [ -0.0001815600000000, -0.0004152100000000, -0.0001441000000000 ] - [ -0.0002122100000000, 0.0002258300000000, -0.0000216400000000 ] - [ -0.0007724000000000, -0.0000138500000000, -0.0011686500000000 ] - [ -0.0002647600000000, -0.0004904900000000, 0.0000270000000000 ] - [ -0.0048058700000000, -0.0014453000000000, -0.0096660700000000 ] - [ -0.0008626700000000, -0.0008882400000000, 0.0000354600000000 ] - [ -0.0001436300000000, -0.0001628500000000, -0.0000052400000000 ] - [ -0.0009011600000000, 0.0006018400000000, -0.0002374400000000 ] - [ -0.0590990200000000, 0.0079021400000000, -0.0309986100000000 ] - [ -0.0021119600000000, 0.0009189900000000, -0.0005780000000000 ] - [ -0.0021109800000000, -0.0009528400000000, -0.0006141200000000 ] - [ 0.0001035800000000, -0.0003697500000000, 0.0000933900000000 ] - [ 0.0002418200000000, -0.0001091600000000, -0.0003506700000000 ] - [ 0.0001044100000000, 0.0001439900000000, -0.0000005700000000 ] - [ -0.0047044400000000, -0.0003967600000000, 0.0038229300000000 ] - [ 0.0001133900000000, -0.0005624300000000, -0.0002882900000000 ] - [ 0.0000970700000000, -0.0000584400000000, -0.0002075200000000 ] - [ 0.0006740700000000, -0.0013125500000000, -0.0005427500000000 ] - [ 0.0001183800000000, -0.0006384000000000, 0.0000593800000000 ] - [ -0.0000032700000000, -0.0005451000000000, -0.0000011000000000 ] - [ 0.0005231900000000, -0.0009856400000000, -0.0007915400000000 ] - [ -0.0001079400000000, -0.0000970800000000, 0.0003704100000000 ] - [ 0.0006479900000000, 0.0009371300000000, -0.0011139200000000 ] - [ 0.0062426600000000, -0.0015561900000000, 0.0110382100000000 ] - [ 0.0000334000000000, -0.0000553900000000, 0.0001909700000000 ] - [ 0.0002420600000000, 0.0008560300000000, 0.0004372600000000 ] - [ -0.0001314000000000, -0.0001637800000000, -0.0000516800000000 ] - [ -0.0002135700000000, -0.0000745900000000, 0.0000793100000000 ] - [ -0.0000598600000000, 0.0000210000000000, -0.0001026000000000 ] - [ 0.0017356500000000, 0.0002376400000000, 0.0030253600000000 ] - [ -0.0000792200000000, -0.0001583500000000, 0.0000374900000000 ] - [ 0.0000858200000000, 0.0004229500000000, 0.0002296000000000 ] - [ 0.0012584400000000, 0.0002356100000000, -0.0012331900000000 ] - [ 0.0002182600000000, 0.0007096600000000, -0.0001349600000000 ] - [ 0.0002185000000000, 0.0012744800000000, 0.0001295500000000 ] - [ 0.0001464900000000, 0.0001540000000000, 0.0002342500000000 ] - [ 0.0000339100000000, 0.0002106100000000, 0.0000882900000000 ] - [ 0.0001551700000000, 0.0002057000000000, 0.0001840700000000 ] - [ 0.0003801200000000, -0.0003389000000000, -0.0004782900000000 ] - [ 0.0000449600000000, -0.0001278800000000, -0.0000925200000000 ] - [ 0.0005459900000000, 0.0005729600000000, -0.0003205000000000 ] - [ 0.0005259000000000, -0.0000209300000000, -0.0002732000000000 ] - [ 0.0003260300000000, 0.0001272900000000, -0.0003485500000000 ] - [ 0.0005458900000000, 0.0002317500000000, -0.0002248900000000 ] - [ -0.0000075800000000, -0.0001510100000000, 0.0003195900000000 ] - [ 0.0002422200000000, 0.0000082900000000, -0.0000330600000000 ] - [ 0.0001299000000000, 0.0002728200000000, -0.0000540700000000 ] - [ 0.0001406500000000, 0.0004173600000000, 0.0001209800000000 ] - [ 0.0001276400000000, 0.0004044500000000, 0.0000611300000000 ] - [ 0.0001232000000000, 0.0005516900000000, 0.0000836200000000 ] - [ 0.0004267100000000, 0.0007637100000000, 0.0034354900000000 ] - [ -0.0000954000000000, -0.0000132300000000, 0.0007061300000000 ] - [ 0.0007684700000000, -0.0002836800000000, 0.0035248500000000 ] - [ 0.0047964300000000, 0.0007783200000000, -0.0032478900000000 ] - [ 0.0019419000000000, 0.0015772900000000, -0.0018349400000000 ] - [ 0.0017694500000000, -0.0016738200000000, -0.0023113300000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0066640700000000, -0.0024813200000000, -0.0008792100000000 ] - [ -0.0000731600000000, -0.0000591900000000, 0.0000707700000000 ] - [ -0.0078199000000000, 0.0035715400000000, -0.0018677800000000 ] - [ -0.0011654600000000, -0.0014357200000000, 0.0002906200000000 ] - [ -0.0002560700000000, 0.0000220400000000, -0.0000398600000000 ] - [ -0.0009317100000000, 0.0012152000000000, 0.0006539500000000 ] - [ -0.0030284100000000, -0.0003317000000000, 0.0059820000000000 ] - [ -0.0003769300000000, -0.0004653100000000, 0.0003419500000000 ] - [ -0.0003166400000000, 0.0005036300000000, 0.0002011800000000 ] - [ -0.0003146100000000, -0.0000553600000000, 0.0010955900000000 ] - [ -0.0001012500000000, -0.0004736000000000, 0.0000933900000000 ] - [ -0.0000451800000000, 0.0001084100000000, 0.0000567000000000 ] - [ 0.0011487800000000, -0.0012462200000000, 0.0000752400000000 ] - [ 0.0001085300000000, 0.0003701100000000, 0.0001693000000000 ] - [ 0.0042522500000000, 0.0024019800000000, 0.0004535700000000 ] - [ 0.0004935400000000, -0.0010215200000000, 0.0000751100000000 ] - [ -0.0000953200000000, 0.0002080700000000, -0.0001299400000000 ] - [ 0.0005326500000000, 0.0010579000000000, -0.0000696300000000 ] - [ 0.0015066700000000, 0.0000580400000000, 0.0008174200000000 ] - [ 0.0005698500000000, 0.0001771800000000, 0.0004909500000000 ] - [ 0.0009618000000000, -0.0001414200000000, 0.0006940500000000 ] - [ 0.0001327900000000, 0.0000854100000000, 0.0002564100000000 ] - [ 0.0000972300000000, 0.0000156200000000, 0.0000230400000000 ] - [ 0.0000398400000000, 0.0002710900000000, 0.0000980300000000 ] - [ -0.0004106000000000, 0.0000980400000000, -0.0001490100000000 ] - [ 0.0002967400000000, 0.0000583000000000, -0.0006582200000000 ] - [ -0.0005071600000000, -0.0000787900000000, -0.0000193600000000 ] - [ -0.0005379900000000, -0.0001994600000000, 0.0004427500000000 ] - [ -0.0002023900000000, 0.0000919500000000, 0.0006585900000000 ] - [ -0.0003568300000000, 0.0000391600000000, 0.0005373900000000 ] - [ -0.0427264700000000, 0.0039798100000000, -0.0341894900000000 ] - [ -0.0003106300000000, 0.0000726500000000, 0.0002897600000000 ] - [ -0.0003045700000000, 0.0003241300000000, 0.0002682900000000 ] - [ 0.0008159400000000, -0.0004455400000000, 0.0004801900000000 ] - [ -0.0004247700000000, -0.0001221000000000, -0.0009515400000000 ] - [ -0.0004846900000000, 0.0001425100000000, -0.0007468900000000 ] - [ 0.0007387300000000, 0.0000548100000000, -0.0010895300000000 ] - [ 0.0004351400000000, -0.0000406100000000, -0.0007956500000000 ] - [ 0.0006205400000000, -0.0000445200000000, -0.0013346800000000 ] - [ 0.0000168500000000, -0.0001924800000000, 0.0007224400000000 ] - [ -0.0001112800000000, -0.0001018000000000, 0.0006685200000000 ] - [ 0.0000377200000000, -0.0001779100000000, 0.0007634300000000 ] - [ 0.0016765600000000, 0.0011927000000000, 0.0006425700000000 ] - [ 0.0008547300000000, -0.0001721200000000, 0.0008065600000000 ] - [ 0.0009026900000000, 0.0003314700000000, 0.0005046700000000 ] - [ 0.0003379500000000, -0.0003497100000000, -0.0022491100000000 ] - [ -0.0003487200000000, -0.0001166400000000, -0.0013265600000000 ] - [ -0.0007880900000000, 0.0001607200000000, -0.0014219700000000 ] - [ -0.0000251100000000, 0.0001255700000000, -0.0002604300000000 ] - [ -0.0002424400000000, 0.0000313500000000, -0.0000374800000000 ] - [ -0.0000660400000000, 0.0000239400000000, -0.0002587300000000 ] - [ 0.0003254700000000, -0.0001581900000000, 0.0004832500000000 ] - [ 0.0004078800000000, 0.0001833000000000, 0.0007750400000000 ] - [ 0.0004352200000000, -0.0004548900000000, 0.0006390300000000 ] - [ 0.0005040300000000, -0.0011482200000000, 0.0012136200000000 ] - [ -0.0000016500000000, -0.0006765200000000, 0.0000220400000000 ] - [ 0.0045683200000000, 0.0002407200000000, 0.0097045100000000 ] - [ 0.0007363800000000, 0.0005048900000000, -0.0000111400000000 ] - [ 0.0000027900000000, -0.0002295500000000, 0.0000204500000000 ] - [ 0.0007796100000000, -0.0009828000000000, 0.0002553700000000 ] - [ 0.0581570000000000, -0.0081644500000000, 0.0310366200000000 ] - [ 0.0014335800000000, -0.0011464300000000, -0.0001284500000000 ] - [ 0.0014366500000000, 0.0007314200000000, -0.0000818900000000 ] - [ 0.0005625100000000, 0.0001461500000000, -0.0008058200000000 ] - [ 0.0004263400000000, -0.0001141300000000, -0.0003601500000000 ] - [ 0.0005642700000000, -0.0003675500000000, -0.0007031900000000 ] - [ 0.0048819600000000, 0.0000088500000000, -0.0039080900000000 ] - [ 0.0000231300000000, 0.0001709900000000, 0.0002986000000000 ] - [ 0.0000263000000000, -0.0003275900000000, 0.0002157800000000 ] - [ -0.0004001700000000, 0.0001445800000000, 0.0005833200000000 ] - [ 0.0001441600000000, -0.0005149000000000, -0.0000080100000000 ] - [ 0.0002638500000000, -0.0006117700000000, 0.0000501000000000 ] - [ -0.0007433000000000, 0.0007481100000000, 0.0014269100000000 ] - [ -0.0001221900000000, -0.0001342700000000, 0.0002679000000000 ] - [ -0.0008714300000000, -0.0011657800000000, 0.0017491300000000 ] - [ -0.0058168600000000, 0.0017002000000000, -0.0111992400000000 ] - [ 0.0004738300000000, 0.0001656500000000, -0.0001343400000000 ] - [ 0.0002601400000000, -0.0007386400000000, -0.0003880900000000 ] - [ -0.0003915600000000, 0.0000570000000000, 0.0001024600000000 ] - [ -0.0002930500000000, -0.0000402900000000, -0.0000244200000000 ] - [ -0.0004471200000000, -0.0001353100000000, 0.0001592500000000 ] - [ -0.0015087900000000, -0.0000096800000000, -0.0024204900000000 ] - [ 0.0003093400000000, 0.0003896400000000, 0.0005970100000000 ] - [ 0.0001465300000000, -0.0001920600000000, 0.0004099700000000 ] - [ -0.0015056400000000, 0.0009189600000000, 0.0012856300000000 ] - [ -0.0004814900000000, 0.0004454200000000, 0.0001840300000000 ] - [ -0.0004809400000000, -0.0001246300000000, -0.0000844700000000 ] - [ -0.0002774100000000, 0.0002333300000000, -0.0002038200000000 ] - [ -0.0001602600000000, 0.0001772400000000, -0.0000758600000000 ] - [ -0.0002837200000000, 0.0001826800000000, -0.0001714500000000 ] - [ -0.0010432500000000, 0.0005643000000000, -0.0002282100000000 ] - [ -0.0007075800000000, 0.0003499000000000, -0.0006152200000000 ] - [ -0.0012148100000000, -0.0003539500000000, -0.0003910400000000 ] - [ 0.0001483900000000, 0.0002447300000000, -0.0004501100000000 ] - [ 0.0003418400000000, 0.0000963700000000, -0.0003544200000000 ] - [ 0.0001171100000000, -0.0000089300000000, -0.0004758000000000 ] - [ 0.0001261500000000, 0.0005326300000000, -0.0003031500000000 ] - [ -0.0001068700000000, 0.0003819100000000, 0.0000504700000000 ] - [ 0.0000176600000000, 0.0001217000000000, 0.0000722700000000 ] - [ 0.0001079900000000, 0.0007350100000000, -0.0000769800000000 ] - [ 0.0001371800000000, 0.0007413500000000, -0.0000111400000000 ] - [ 0.0001425200000000, 0.0006098800000000, -0.0000313400000000 ] - [ -0.0006551800000000, -0.0005271600000000, -0.0027782500000000 ] - [ -0.0001322300000000, 0.0002431800000000, -0.0000776400000000 ] - [ -0.0010017700000000, 0.0005154600000000, -0.0028595500000000 ] - [ -0.0042449200000000, -0.0008762700000000, 0.0032647000000000 ] - [ -0.0014216200000000, -0.0016849200000000, 0.0018826000000000 ] - [ -0.0012353400000000, 0.0015629700000000, 0.0023623200000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0047934700000000, 0.0066605700000000, 0.0013398000000000 ] - [ 0.0000299700000000, -0.0026719600000000, 0.0001270600000000 ] - [ -0.0056591700000000, 0.0096948800000000, -0.0016876800000000 ] - [ -0.0000124500000000, 0.0006470200000000, 0.0005038000000000 ] - [ -0.0002293900000000, -0.0010919400000000, 0.0000336400000000 ] - [ -0.0001838300000000, 0.0002899500000000, -0.0001673000000000 ] - [ -0.0000939200000000, 0.0043087100000000, -0.0000934100000000 ] - [ 0.0008672400000000, -0.0017714000000000, -0.0014270500000000 ] - [ -0.0003435200000000, -0.0016400300000000, 0.0015001500000000 ] - [ 0.0000831700000000, 0.0003542400000000, -0.0000922300000000 ] - [ -0.0000172700000000, -0.0004332800000000, 0.0001984100000000 ] - [ -0.0000453800000000, -0.0004519500000000, -0.0000238800000000 ] - [ 0.0011456500000000, 0.0005744100000000, 0.0004484300000000 ] - [ -0.0001648300000000, -0.0011608200000000, -0.0000591700000000 ] - [ -0.0025597000000000, 0.0004612400000000, 0.0001377800000000 ] - [ -0.0002191200000000, 0.0005907700000000, 0.0000602500000000 ] - [ -0.0000939300000000, -0.0008192800000000, 0.0001985100000000 ] - [ -0.0001546400000000, 0.0004953600000000, -0.0000817500000000 ] - [ -0.0002277800000000, 0.0013624400000000, -0.0002806800000000 ] - [ -0.0001087500000000, -0.0006361200000000, -0.0002746000000000 ] - [ 0.0007744800000000, -0.0006508200000000, 0.0011096400000000 ] - [ -0.0000922400000000, 0.0007701100000000, 0.0000612800000000 ] - [ -0.0000727500000000, -0.0002652500000000, 0.0001070400000000 ] - [ 0.0000967700000000, -0.0001210100000000, -0.0000800700000000 ] - [ 0.0009961500000000, -0.0000200400000000, -0.0014788400000000 ] - [ 0.0002669600000000, -0.0000026100000000, -0.0007294100000000 ] - [ 0.0000513700000000, -0.0000162200000000, -0.0003335100000000 ] - [ 0.0001860400000000, 0.0002427900000000, 0.0004587500000000 ] - [ -0.0002643100000000, 0.0000334000000000, 0.0006417700000000 ] - [ -0.0003388000000000, 0.0000705800000000, 0.0007613800000000 ] - [ -0.0037778000000000, 0.0239758300000000, 0.0070116600000000 ] - [ 0.0011498000000000, -0.0004117800000000, 0.0015889300000000 ] - [ -0.0000968100000000, -0.0002966200000000, -0.0005298800000000 ] - [ -0.0013991400000000, -0.0004671900000000, -0.0002304000000000 ] - [ -0.0001492500000000, 0.0000499300000000, -0.0006641200000000 ] - [ -0.0006561300000000, 0.0001234400000000, -0.0012577200000000 ] - [ 0.0002459800000000, 0.0001126300000000, -0.0012139700000000 ] - [ 0.0005221900000000, -0.0000742900000000, -0.0007827300000000 ] - [ 0.0003799900000000, -0.0000647600000000, -0.0003801900000000 ] - [ -0.0001334000000000, -0.0000875300000000, 0.0005617800000000 ] - [ -0.0000913400000000, -0.0001284800000000, 0.0006475900000000 ] - [ -0.0002873300000000, -0.0000521600000000, 0.0006912700000000 ] - [ 0.0001135100000000, -0.0001744300000000, 0.0007560500000000 ] - [ -0.0006025200000000, -0.0001086300000000, 0.0004906900000000 ] - [ 0.0006163800000000, 0.0002533500000000, 0.0003050800000000 ] - [ 0.0007608600000000, 0.0000626800000000, -0.0002159300000000 ] - [ -0.0008720600000000, -0.0000123900000000, -0.0001963900000000 ] - [ -0.0008937900000000, 0.0001927400000000, -0.0015047000000000 ] - [ -0.0003341600000000, 0.0000427100000000, 0.0004515900000000 ] - [ -0.0002459700000000, 0.0002029300000000, 0.0000008200000000 ] - [ -0.0002039500000000, -0.0000125800000000, -0.0002465100000000 ] - [ 0.0000542600000000, -0.0003646000000000, 0.0002305900000000 ] - [ -0.0002205000000000, -0.0000634700000000, -0.0002568100000000 ] - [ 0.0004135100000000, -0.0000595700000000, 0.0009084300000000 ] - [ -0.0003290900000000, 0.0007373500000000, -0.0014610200000000 ] - [ -0.0001460700000000, -0.0000322500000000, 0.0000060600000000 ] - [ -0.0010107800000000, -0.0024553000000000, 0.0073135800000000 ] - [ -0.0003916600000000, -0.0005132200000000, 0.0006519200000000 ] - [ -0.0000636700000000, 0.0001674700000000, 0.0000311400000000 ] - [ 0.0003160000000000, -0.0005870400000000, -0.0005090400000000 ] - [ 0.0072401300000000, -0.0382408400000000, -0.0084281900000000 ] - [ -0.0011785900000000, 0.0035514500000000, -0.0010090000000000 ] - [ 0.0006970000000000, 0.0035214000000000, 0.0002012600000000 ] - [ 0.0000729600000000, -0.0002653800000000, 0.0000537800000000 ] - [ 0.0003304000000000, 0.0001381000000000, -0.0003886600000000 ] - [ 0.0005892700000000, -0.0002618500000000, -0.0005520200000000 ] - [ -0.0004854600000000, -0.0069512500000000, -0.0002410500000000 ] - [ 0.0001074200000000, -0.0002241800000000, -0.0004577300000000 ] - [ 0.0000749100000000, -0.0000650000000000, 0.0003822200000000 ] - [ 0.0002692800000000, -0.0009512900000000, -0.0005268200000000 ] - [ 0.0000865100000000, -0.0002775200000000, 0.0001617900000000 ] - [ 0.0002232400000000, -0.0005152900000000, 0.0000192400000000 ] - [ -0.0005859700000000, -0.0005656300000000, 0.0014563100000000 ] - [ -0.0000770900000000, 0.0004643700000000, 0.0003458900000000 ] - [ 0.0003495000000000, -0.0002123000000000, -0.0012229700000000 ] - [ -0.0010559900000000, -0.0028635300000000, -0.0045263800000000 ] - [ -0.0000243000000000, 0.0003831400000000, 0.0002336400000000 ] - [ 0.0007604000000000, 0.0008430900000000, 0.0004161400000000 ] - [ -0.0002151600000000, -0.0001718100000000, 0.0002758000000000 ] - [ -0.0002576200000000, 0.0000759700000000, 0.0000295300000000 ] - [ -0.0002763900000000, -0.0001030200000000, -0.0002622900000000 ] - [ 0.0002183200000000, 0.0002221900000000, 0.0001012700000000 ] - [ -0.0001613700000000, 0.0002353600000000, -0.0001319000000000 ] - [ 0.0004247500000000, 0.0002492400000000, 0.0007979700000000 ] - [ 0.0001771000000000, 0.0001562500000000, 0.0001719700000000 ] - [ 0.0001955700000000, 0.0011369900000000, -0.0000900700000000 ] - [ -0.0001390300000000, 0.0003212600000000, 0.0001924400000000 ] - [ -0.0000698800000000, 0.0001378000000000, -0.0000290300000000 ] - [ -0.0000956700000000, 0.0004466100000000, -0.0000240700000000 ] - [ -0.0000169800000000, -0.0000019000000000, 0.0000681800000000 ] - [ 0.0001204800000000, -0.0008201900000000, -0.0005849600000000 ] - [ -0.0000914700000000, 0.0005363300000000, 0.0001505300000000 ] - [ -0.0007916000000000, 0.0008531900000000, -0.0004288400000000 ] - [ 0.0002040600000000, 0.0000112800000000, -0.0002496300000000 ] - [ 0.0003499900000000, 0.0003489000000000, -0.0003416800000000 ] - [ 0.0004515800000000, -0.0000263200000000, -0.0004475100000000 ] - [ -0.0002914500000000, -0.0000289100000000, -0.0000517200000000 ] - [ 0.0002723500000000, 0.0003529000000000, -0.0000411100000000 ] - [ -0.0000320800000000, 0.0002331500000000, 0.0001540800000000 ] - [ 0.0001416400000000, 0.0002818500000000, 0.0000571300000000 ] - [ 0.0001501100000000, 0.0006486600000000, 0.0000330300000000 ] - [ 0.0001427300000000, 0.0008189200000000, -0.0000435300000000 ] - [ 0.0006695600000000, 0.0005518500000000, 0.0037837300000000 ] - [ -0.0001998600000000, 0.0007622500000000, 0.0000815100000000 ] - [ -0.0008329900000000, -0.0009587900000000, -0.0022383100000000 ] - [ 0.0006406400000000, -0.0027609800000000, -0.0002898700000000 ] - [ 0.0017445600000000, 0.0020517300000000, -0.0019227200000000 ] - [ -0.0009020400000000, 0.0021732600000000, 0.0022867200000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0044094300000000, -0.0065855600000000, -0.0012084100000000 ] - [ -0.0000005100000000, 0.0024122600000000, 0.0000000600000000 ] - [ 0.0061011600000000, -0.0103495000000000, 0.0018190500000000 ] - [ -0.0003268600000000, -0.0007821800000000, -0.0003120000000000 ] - [ -0.0001191900000000, 0.0009355400000000, 0.0001603000000000 ] - [ -0.0001593900000000, -0.0004645600000000, 0.0003524600000000 ] - [ 0.0004356400000000, -0.0044706000000000, 0.0002543800000000 ] - [ -0.0005104000000000, 0.0016132900000000, 0.0016085600000000 ] - [ 0.0006979900000000, 0.0014860800000000, -0.0013208200000000 ] - [ -0.0001117900000000, -0.0006150400000000, 0.0002020100000000 ] - [ -0.0000137100000000, 0.0001782800000000, -0.0000757100000000 ] - [ 0.0000132600000000, 0.0001886500000000, 0.0001479800000000 ] - [ -0.0011092600000000, -0.0002947400000000, -0.0003168500000000 ] - [ 0.0001980500000000, 0.0014210200000000, 0.0001822200000000 ] - [ 0.0025841900000000, -0.0002283800000000, -0.0000110200000000 ] - [ -0.0001359100000000, -0.0004182600000000, 0.0001283200000000 ] - [ -0.0002537200000000, 0.0009748900000000, -0.0000041100000000 ] - [ -0.0002004500000000, -0.0003549700000000, 0.0002751100000000 ] - [ 0.0005670200000000, -0.0012040700000000, 0.0004712300000000 ] - [ 0.0004533600000000, 0.0007903900000000, 0.0004643000000000 ] - [ -0.0004344000000000, 0.0008101800000000, -0.0009280700000000 ] - [ 0.0000610600000000, -0.0005079400000000, 0.0000552800000000 ] - [ 0.0000406200000000, 0.0005262800000000, 0.0000143600000000 ] - [ -0.0001273700000000, 0.0003787500000000, 0.0002036800000000 ] - [ -0.0001521600000000, 0.0001038800000000, -0.0001678000000000 ] - [ 0.0005626900000000, 0.0000860200000000, -0.0009010800000000 ] - [ 0.0007866700000000, 0.0001035800000000, -0.0013054400000000 ] - [ -0.0005093700000000, -0.0000585800000000, 0.0008061700000000 ] - [ -0.0000521900000000, 0.0001544200000000, 0.0006251800000000 ] - [ 0.0000249000000000, 0.0001172700000000, 0.0005044500000000 ] - [ 0.0042117200000000, -0.0237568000000000, -0.0051267000000000 ] - [ -0.0008243900000000, 0.0005861900000000, -0.0003015200000000 ] - [ 0.0004132300000000, 0.0004820100000000, 0.0018112100000000 ] - [ 0.0005360200000000, 0.0005599600000000, -0.0014113500000000 ] - [ -0.0006896800000000, 0.0000392500000000, -0.0009696800000000 ] - [ -0.0001783700000000, -0.0000390900000000, -0.0003708700000000 ] - [ 0.0005911300000000, -0.0001936300000000, -0.0004159500000000 ] - [ 0.0003076400000000, -0.0000020300000000, -0.0008389000000000 ] - [ 0.0004568300000000, -0.0000137200000000, -0.0012600600000000 ] - [ -0.0001925800000000, -0.0001024100000000, 0.0007154000000000 ] - [ -0.0002259300000000, -0.0000644400000000, 0.0006202500000000 ] - [ -0.0000348700000000, -0.0001384000000000, 0.0005719200000000 ] - [ 0.0001894300000000, -0.0000147400000000, 0.0005230500000000 ] - [ 0.0009054000000000, -0.0000815500000000, 0.0007790000000000 ] - [ -0.0003100700000000, -0.0004430900000000, 0.0009709300000000 ] - [ -0.0015979900000000, -0.0001392400000000, -0.0014349900000000 ] - [ 0.0000391100000000, -0.0000652200000000, -0.0014291600000000 ] - [ 0.0000596000000000, -0.0002752100000000, -0.0001276300000000 ] - [ -0.0001681200000000, 0.0000687000000000, -0.0004030100000000 ] - [ -0.0002699000000000, -0.0000898800000000, 0.0000639300000000 ] - [ -0.0002990900000000, 0.0001280900000000, 0.0003017200000000 ] - [ 0.0001785500000000, 0.0001310600000000, 0.0004168700000000 ] - [ 0.0004446400000000, -0.0001711100000000, 0.0008791700000000 ] - [ -0.0001902600000000, -0.0001652300000000, -0.0002865700000000 ] - [ 0.0000641100000000, -0.0018903600000000, 0.0014973100000000 ] - [ -0.0001139400000000, -0.0011296900000000, 0.0000407400000000 ] - [ 0.0007695900000000, 0.0013581000000000, -0.0072891800000000 ] - [ 0.0002704100000000, 0.0001243000000000, -0.0006360500000000 ] - [ -0.0000748400000000, -0.0005589400000000, -0.0000152500000000 ] - [ -0.0004444000000000, 0.0002130100000000, 0.0005200700000000 ] - [ -0.0088281700000000, 0.0380104300000000, 0.0072144000000000 ] - [ 0.0005060500000000, -0.0037443800000000, 0.0002991300000000 ] - [ -0.0013686400000000, -0.0037741500000000, -0.0009034300000000 ] - [ 0.0005869400000000, 0.0000385000000000, -0.0007514200000000 ] - [ 0.0003365300000000, -0.0003610400000000, -0.0003204000000000 ] - [ 0.0000741500000000, 0.0000419800000000, -0.0001418200000000 ] - [ 0.0005975400000000, 0.0065875400000000, 0.0002115700000000 ] - [ 0.0000279000000000, -0.0001701000000000, 0.0004655500000000 ] - [ 0.0000582800000000, -0.0003226600000000, -0.0003793400000000 ] - [ -0.0000038600000000, -0.0002130300000000, 0.0005639700000000 ] - [ 0.0001775500000000, -0.0008772400000000, -0.0001078700000000 ] - [ 0.0000321500000000, -0.0006410400000000, 0.0000287000000000 ] - [ 0.0003602100000000, 0.0003198600000000, -0.0008166300000000 ] - [ -0.0001529400000000, -0.0006949000000000, 0.0002877100000000 ] - [ -0.0005761700000000, -0.0000079800000000, 0.0018661800000000 ] - [ 0.0016055300000000, 0.0029209200000000, 0.0045726000000000 ] - [ 0.0005290600000000, -0.0002733900000000, -0.0001768100000000 ] - [ -0.0002600200000000, -0.0007287700000000, -0.0003609300000000 ] - [ -0.0003063400000000, 0.0000626400000000, -0.0002211200000000 ] - [ -0.0002523100000000, -0.0001906000000000, 0.0000323000000000 ] - [ -0.0002255400000000, -0.0000098200000000, 0.0003189700000000 ] - [ 0.0000351000000000, 0.0000095500000000, 0.0005655600000000 ] - [ 0.0003876200000000, -0.0000077900000000, 0.0007625700000000 ] - [ -0.0001962800000000, -0.0000135700000000, -0.0001716200000000 ] - [ -0.0004216800000000, 0.0009768600000000, -0.0001345400000000 ] - [ -0.0004565900000000, 0.0000200500000000, 0.0001385600000000 ] - [ -0.0001253200000000, 0.0008432900000000, -0.0001427000000000 ] - [ -0.0000627000000000, 0.0002489300000000, 0.0000579500000000 ] - [ -0.0000352900000000, -0.0000558800000000, 0.0000361300000000 ] - [ -0.0001075300000000, 0.0003893100000000, -0.0000563700000000 ] - [ -0.0007810100000000, 0.0010423000000000, -0.0001343700000000 ] - [ -0.0005687600000000, -0.0003153700000000, -0.0008569100000000 ] - [ 0.0001345000000000, -0.0006298800000000, -0.0002812500000000 ] - [ 0.0004706100000000, 0.0002094100000000, -0.0004665800000000 ] - [ 0.0003183300000000, -0.0001247900000000, -0.0003615900000000 ] - [ 0.0002118000000000, 0.0002515500000000, -0.0002490000000000 ] - [ 0.0004198400000000, 0.0004095200000000, 0.0000777900000000 ] - [ -0.0001292700000000, 0.0000382900000000, 0.0000552600000000 ] - [ 0.0001751700000000, 0.0001618900000000, -0.0001409300000000 ] - [ 0.0001121400000000, 0.0008740300000000, -0.0000104200000000 ] - [ 0.0001105900000000, 0.0004958400000000, 0.0000150700000000 ] - [ 0.0001223900000000, 0.0003413100000000, 0.0000965200000000 ] - [ -0.0009017900000000, -0.0003174600000000, -0.0031073200000000 ] - [ -0.0000270300000000, -0.0005320900000000, 0.0005515800000000 ] - [ 0.0005984200000000, 0.0011992800000000, 0.0029060600000000 ] - [ -0.0001256800000000, 0.0026543800000000, 0.0003264200000000 ] - [ -0.0012221900000000, -0.0021540200000000, 0.0019676000000000 ] - [ 0.0014232000000000, -0.0022899800000000, -0.0022432800000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014220700000000, -0.0019534700000000, 0.0051882500000000 ] - [ -0.0000612000000000, -0.0000730800000000, 0.0006853300000000 ] - [ -0.0017057200000000, 0.0021279000000000, 0.0053516200000000 ] - [ 0.0009905400000000, 0.0023621800000000, -0.0019055400000000 ] - [ -0.0002833500000000, -0.0000880900000000, -0.0003412400000000 ] - [ 0.0007299900000000, -0.0026078100000000, -0.0019263700000000 ] - [ -0.0048485600000000, -0.0036038400000000, 0.0223224900000000 ] - [ 0.0004085800000000, -0.0017509500000000, 0.0002067300000000 ] - [ 0.0002211400000000, 0.0018935900000000, 0.0003270100000000 ] - [ 0.0002984400000000, -0.0001243800000000, -0.0032078900000000 ] - [ 0.0001624600000000, -0.0001178900000000, -0.0009077300000000 ] - [ 0.0000872700000000, 0.0000585100000000, -0.0008503000000000 ] - [ 0.0006740200000000, 0.0012445000000000, 0.0028319600000000 ] - [ 0.0002064500000000, 0.0003625200000000, 0.0007805900000000 ] - [ 0.0008650900000000, -0.0008762700000000, 0.0033063000000000 ] - [ -0.0011604100000000, 0.0020765300000000, -0.0013764000000000 ] - [ -0.0002259400000000, 0.0001906400000000, -0.0003518600000000 ] - [ -0.0009680600000000, -0.0016635500000000, -0.0008517600000000 ] - [ -0.0009273900000000, -0.0003510200000000, 0.0009806900000000 ] - [ -0.0000830600000000, -0.0002755600000000, 0.0008053600000000 ] - [ 0.0000971600000000, 0.0005873900000000, 0.0006641000000000 ] - [ 0.0000034500000000, 0.0000845300000000, -0.0015848700000000 ] - [ 0.0000091300000000, -0.0000296300000000, -0.0008166100000000 ] - [ 0.0000115700000000, 0.0002802300000000, -0.0008863200000000 ] - [ -0.0006249200000000, -0.0002279100000000, -0.0009889300000000 ] - [ 0.0002997900000000, 0.0000808900000000, -0.0008068900000000 ] - [ -0.0003152200000000, -0.0002995900000000, -0.0019037700000000 ] - [ -0.0007092800000000, -0.0000762500000000, -0.0003576500000000 ] - [ -0.0000674700000000, 0.0000872400000000, 0.0004232700000000 ] - [ 0.0007218600000000, 0.0002490700000000, -0.0009193400000000 ] - [ 0.0326527300000000, 0.0059352000000000, 0.1228787900000000 ] - [ 0.0003689200000000, 0.0003470600000000, 0.0012360600000000 ] - [ 0.0006225200000000, -0.0001966900000000, 0.0011306900000000 ] - [ -0.0047303700000000, 0.0024702500000000, 0.0005900100000000 ] - [ -0.0005467800000000, 0.0002122000000000, -0.0007988500000000 ] - [ -0.0005626900000000, -0.0002240100000000, -0.0009051100000000 ] - [ 0.0010978900000000, -0.0002063300000000, -0.0007926900000000 ] - [ 0.0003936700000000, -0.0000275100000000, -0.0008532400000000 ] - [ 0.0009638400000000, 0.0000036600000000, -0.0020842500000000 ] - [ 0.0002382500000000, -0.0000824400000000, 0.0001942000000000 ] - [ -0.0000856400000000, -0.0000898500000000, 0.0004566500000000 ] - [ 0.0001967300000000, -0.0000860800000000, 0.0000983600000000 ] - [ -0.0000041700000000, -0.0004540300000000, 0.0013069900000000 ] - [ -0.0000520200000000, 0.0000624000000000, 0.0007541700000000 ] - [ 0.0000108300000000, -0.0002766200000000, 0.0009420800000000 ] - [ 0.0002249200000000, 0.0001797300000000, -0.0017967100000000 ] - [ -0.0002906600000000, 0.0000139900000000, -0.0007673800000000 ] - [ -0.0003550200000000, -0.0001412700000000, -0.0005271300000000 ] - [ 0.0001624600000000, 0.0000490900000000, 0.0000224000000000 ] - [ -0.0001899000000000, -0.0000111000000000, 0.0001086900000000 ] - [ -0.0001604000000000, -0.0000154700000000, 0.0003973200000000 ] - [ -0.0000481000000000, -0.0000706800000000, 0.0016069400000000 ] - [ -0.0002218500000000, -0.0007078600000000, 0.0006759700000000 ] - [ -0.0003714900000000, 0.0004634600000000, 0.0006716600000000 ] - [ -0.0008120000000000, -0.0012881700000000, -0.0003985900000000 ] - [ -0.0001282000000000, -0.0004308000000000, -0.0000164600000000 ] - [ -0.0036302900000000, 0.0046663800000000, 0.0094008500000000 ] - [ 0.0012857400000000, 0.0022310100000000, 0.0024078400000000 ] - [ 0.0000561700000000, -0.0001762700000000, 0.0002215200000000 ] - [ 0.0015668700000000, -0.0025097600000000, 0.0023977900000000 ] - [ -0.0297076200000000, -0.0076808100000000, -0.1666085100000000 ] - [ -0.0005887200000000, 0.0004295300000000, -0.0015055300000000 ] - [ -0.0005481000000000, -0.0007501200000000, -0.0015003600000000 ] - [ -0.0000215800000000, -0.0003164400000000, 0.0015596900000000 ] - [ 0.0003286600000000, -0.0001473100000000, 0.0001298900000000 ] - [ -0.0001183000000000, 0.0002870700000000, 0.0015677800000000 ] - [ 0.0015190000000000, 0.0001755800000000, 0.0015862700000000 ] - [ 0.0000011600000000, -0.0007357400000000, -0.0002467900000000 ] - [ 0.0001646200000000, 0.0001042200000000, -0.0002537900000000 ] - [ -0.0014401900000000, 0.0030202500000000, 0.0039939800000000 ] - [ 0.0001122300000000, -0.0005078700000000, 0.0001920800000000 ] - [ 0.0000046000000000, -0.0010215600000000, 0.0000770700000000 ] - [ -0.0029552300000000, 0.0029738100000000, 0.0002094900000000 ] - [ -0.0004619400000000, -0.0001777400000000, 0.0000239600000000 ] - [ -0.0034114200000000, -0.0034145500000000, 0.0003175000000000 ] - [ 0.0068955500000000, -0.0022962900000000, -0.0040868200000000 ] - [ 0.0002099700000000, -0.0001185000000000, 0.0000119400000000 ] - [ 0.0004082700000000, 0.0006046700000000, -0.0000910300000000 ] - [ 0.0000154500000000, -0.0002311100000000, 0.0005902500000000 ] - [ -0.0002193100000000, -0.0000684600000000, 0.0001100700000000 ] - [ -0.0001114300000000, 0.0000744700000000, 0.0006663000000000 ] - [ 0.0029470800000000, -0.0003021300000000, 0.0037848100000000 ] - [ -0.0001737300000000, -0.0003257100000000, 0.0006582700000000 ] - [ 0.0000028600000000, 0.0006185200000000, 0.0006732400000000 ] - [ 0.0019637400000000, -0.0015100500000000, -0.0013366600000000 ] - [ -0.0000394900000000, 0.0003904600000000, -0.0000436300000000 ] - [ -0.0000010200000000, 0.0009712300000000, -0.0001956400000000 ] - [ -0.0004034700000000, 0.0003366600000000, -0.0002412000000000 ] - [ -0.0000717100000000, 0.0000866100000000, 0.0001237100000000 ] - [ -0.0003113700000000, 0.0001721700000000, 0.0000242100000000 ] - [ -0.0004617200000000, 0.0003364800000000, -0.0022235600000000 ] - [ -0.0000755200000000, -0.0003877400000000, -0.0009463900000000 ] - [ -0.0003004100000000, 0.0001893300000000, -0.0010367800000000 ] - [ 0.0002452800000000, 0.0000063500000000, 0.0010015500000000 ] - [ 0.0003356000000000, 0.0001016000000000, 0.0001321700000000 ] - [ 0.0002079400000000, 0.0002117000000000, 0.0009673000000000 ] - [ -0.0006250700000000, -0.0002487600000000, 0.0004753300000000 ] - [ 0.0002084000000000, -0.0000694500000000, -0.0000302200000000 ] - [ 0.0000799500000000, 0.0004651100000000, -0.0001523300000000 ] - [ 0.0003207500000000, 0.0010455100000000, 0.0001737500000000 ] - [ 0.0004573200000000, 0.0009832200000000, 0.0002010300000000 ] - [ 0.0001857100000000, 0.0005282800000000, 0.0001239600000000 ] - [ 0.0005206200000000, 0.0007640000000000, -0.0002252300000000 ] - [ -0.0001719800000000, 0.0000033800000000, 0.0000430100000000 ] - [ 0.0022097300000000, -0.0017661100000000, 0.0012501900000000 ] - [ 0.0005540000000000, 0.0003438100000000, -0.0009445900000000 ] - [ 0.0013289000000000, 0.0006247100000000, -0.0007105500000000 ] - [ 0.0009556700000000, -0.0009781700000000, -0.0007380400000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0014678100000000, 0.0017264500000000, -0.0050693400000000 ] - [ 0.0000946600000000, -0.0001887000000000, -0.0005575700000000 ] - [ 0.0017542300000000, -0.0024013600000000, -0.0052274400000000 ] - [ -0.0013557600000000, -0.0025445100000000, 0.0021033900000000 ] - [ -0.0000662900000000, -0.0000667400000000, 0.0005279700000000 ] - [ -0.0010951200000000, 0.0024729700000000, 0.0021162100000000 ] - [ 0.0047050300000000, 0.0034185800000000, -0.0208802400000000 ] - [ -0.0000657300000000, 0.0015887000000000, 0.0000008800000000 ] - [ 0.0001232800000000, -0.0020434200000000, -0.0001155500000000 ] - [ -0.0003266500000000, -0.0001350900000000, 0.0033454300000000 ] - [ -0.0001927800000000, -0.0001467800000000, 0.0010277100000000 ] - [ -0.0001159000000000, -0.0003138300000000, 0.0009702100000000 ] - [ -0.0006441400000000, -0.0010066100000000, -0.0027140800000000 ] - [ -0.0001753400000000, -0.0001030800000000, -0.0006536200000000 ] - [ -0.0008587600000000, 0.0011483700000000, -0.0031849200000000 ] - [ 0.0008175900000000, -0.0019326400000000, 0.0015724200000000 ] - [ -0.0001193800000000, -0.0000332800000000, 0.0005399400000000 ] - [ 0.0006258500000000, 0.0018288600000000, 0.0010437900000000 ] - [ 0.0012814000000000, 0.0005041100000000, -0.0007775700000000 ] - [ 0.0004371000000000, 0.0004280500000000, -0.0006029800000000 ] - [ 0.0002574300000000, -0.0004303100000000, -0.0004560400000000 ] - [ -0.0000345200000000, 0.0001733400000000, 0.0017061500000000 ] - [ -0.0000380800000000, 0.0002858700000000, 0.0009354000000000 ] - [ -0.0000420600000000, -0.0000150700000000, 0.0010065400000000 ] - [ 0.0014509000000000, 0.0003084800000000, -0.0006427200000000 ] - [ 0.0005341200000000, 0.0000053500000000, -0.0008198500000000 ] - [ 0.0011282100000000, 0.0003819700000000, 0.0002740000000000 ] - [ 0.0003802900000000, 0.0002593800000000, 0.0016252200000000 ] - [ -0.0002543300000000, 0.0000988500000000, 0.0008517000000000 ] - [ -0.0010399000000000, -0.0000569800000000, 0.0021770900000000 ] - [ -0.0348981000000000, -0.0062314000000000, -0.1289716900000000 ] - [ -0.0000659400000000, -0.0001631000000000, 0.0000244300000000 ] - [ -0.0003161300000000, 0.0003776600000000, 0.0001261900000000 ] - [ 0.0039399100000000, -0.0024131300000000, -0.0022556400000000 ] - [ -0.0002871300000000, -0.0001298500000000, -0.0008406700000000 ] - [ -0.0002727500000000, 0.0003133000000000, -0.0007380700000000 ] - [ -0.0002568500000000, 0.0001247900000000, -0.0008284200000000 ] - [ 0.0004427900000000, -0.0000509500000000, -0.0007694200000000 ] - [ -0.0001153900000000, -0.0000777200000000, 0.0004401300000000 ] - [ -0.0005592600000000, -0.0001102400000000, 0.0010813300000000 ] - [ -0.0002337300000000, -0.0001036500000000, 0.0008204400000000 ] - [ -0.0005185500000000, -0.0001050600000000, 0.0011699000000000 ] - [ 0.0003422500000000, 0.0002828100000000, -0.0000337400000000 ] - [ 0.0003688500000000, -0.0002565600000000, 0.0005190500000000 ] - [ 0.0003077700000000, 0.0000931300000000, 0.0003226800000000 ] - [ -0.0010642300000000, -0.0002708200000000, 0.0001292900000000 ] - [ -0.0005369200000000, -0.0000934600000000, -0.0008714400000000 ] - [ -0.0004848800000000, 0.0000673800000000, -0.0011220200000000 ] - [ -0.0006702900000000, 0.0000627200000000, 0.0000300900000000 ] - [ -0.0003229200000000, 0.0001220900000000, -0.0000508000000000 ] - [ -0.0003362500000000, 0.0001309800000000, -0.0003453500000000 ] - [ 0.0002819100000000, -0.0001611100000000, -0.0009748700000000 ] - [ 0.0004554900000000, 0.0004813800000000, -0.0000348600000000 ] - [ 0.0006057800000000, -0.0007022600000000, -0.0000372100000000 ] - [ 0.0005567800000000, 0.0001291600000000, 0.0004587700000000 ] - [ -0.0001316300000000, -0.0007314100000000, 0.0000644300000000 ] - [ 0.0034269000000000, -0.0059204500000000, -0.0094985200000000 ] - [ -0.0014096400000000, -0.0026060700000000, -0.0023856600000000 ] - [ -0.0001903900000000, -0.0002124500000000, -0.0002048600000000 ] - [ -0.0016715200000000, 0.0021062400000000, -0.0023790400000000 ] - [ 0.0323706800000000, 0.0079754600000000, 0.1720755200000000 ] - [ -0.0000620600000000, -0.0006767800000000, 0.0008010300000000 ] - [ -0.0000986200000000, 0.0005564700000000, 0.0008050900000000 ] - [ 0.0006835300000000, 0.0000933500000000, -0.0022742400000000 ] - [ 0.0003411100000000, -0.0000767100000000, -0.0008407200000000 ] - [ 0.0007860000000000, -0.0005130600000000, -0.0022722200000000 ] - [ -0.0015330100000000, -0.0005634500000000, -0.0017158400000000 ] - [ 0.0001296500000000, 0.0003525800000000, 0.0002649000000000 ] - [ -0.0000432600000000, -0.0004940100000000, 0.0002687600000000 ] - [ 0.0017015900000000, -0.0041460300000000, -0.0039305500000000 ] - [ 0.0001517600000000, -0.0006437500000000, -0.0001394600000000 ] - [ 0.0002516900000000, -0.0001423300000000, -0.0000273000000000 ] - [ 0.0027171800000000, -0.0031808200000000, 0.0004197200000000 ] - [ 0.0002328200000000, -0.0000531200000000, 0.0006105600000000 ] - [ 0.0031650600000000, 0.0031572100000000, 0.0003047100000000 ] - [ -0.0065358300000000, 0.0024864100000000, 0.0043515800000000 ] - [ 0.0003020300000000, 0.0002327700000000, 0.0000373600000000 ] - [ 0.0000987400000000, -0.0004887700000000, 0.0001428200000000 ] - [ -0.0005262900000000, 0.0001195400000000, -0.0005333400000000 ] - [ -0.0002902300000000, -0.0000456000000000, -0.0000540000000000 ] - [ -0.0003984600000000, -0.0001882600000000, -0.0006086000000000 ] - [ -0.0027335700000000, 0.0005337600000000, -0.0031708600000000 ] - [ 0.0004077300000000, 0.0005598800000000, -0.0000143700000000 ] - [ 0.0002310000000000, -0.0003922400000000, -0.0000250500000000 ] - [ -0.0022726700000000, 0.0026868200000000, 0.0013996200000000 ] - [ -0.0002222600000000, 0.0007654700000000, 0.0000932100000000 ] - [ -0.0002629200000000, 0.0001708700000000, 0.0002457100000000 ] - [ 0.0002676300000000, 0.0000543600000000, 0.0002590100000000 ] - [ -0.0000571500000000, 0.0003014600000000, -0.0001100300000000 ] - [ 0.0001762500000000, 0.0002149800000000, -0.0000113800000000 ] - [ -0.0002122700000000, -0.0001146900000000, 0.0015159300000000 ] - [ -0.0005956100000000, 0.0006174600000000, 0.0002354900000000 ] - [ -0.0003734300000000, 0.0000371200000000, 0.0003201500000000 ] - [ 0.0004263900000000, 0.0002184300000000, -0.0017127300000000 ] - [ 0.0003348000000000, 0.0001221500000000, -0.0008368900000000 ] - [ 0.0004572800000000, 0.0000104900000000, -0.0016741400000000 ] - [ 0.0007693700000000, 0.0006461600000000, -0.0004639400000000 ] - [ -0.0000776900000000, 0.0004612200000000, 0.0000404100000000 ] - [ 0.0000613600000000, -0.0000740400000000, 0.0001715500000000 ] - [ -0.0000626400000000, 0.0001081100000000, -0.0001244800000000 ] - [ -0.0001892000000000, 0.0001734600000000, -0.0001481100000000 ] - [ 0.0000757300000000, 0.0006278600000000, -0.0000737400000000 ] - [ -0.0007544700000000, -0.0005342500000000, 0.0008278400000000 ] - [ -0.0000578500000000, 0.0002297000000000, 0.0005852800000000 ] - [ -0.0024319400000000, 0.0019828200000000, -0.0006346700000000 ] - [ -0.0000752500000000, -0.0004675100000000, 0.0010361600000000 ] - [ -0.0008399700000000, -0.0007558400000000, 0.0007909700000000 ] - [ -0.0004517800000000, 0.0008920300000000, 0.0008267000000000 ]