# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a08465b-85ff-4773-907a-18c9efa0387b/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 ZnAgPS4 / Pna2_1 (33) / materials id 558807](https://mdr.nims.go.jp/datasets/aa9a1abd-e703-4198-b82d-f35df10ba501) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.405351710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.433179480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.034197210000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.660327940000000, 0.509340060000000, 0.502165520000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.339672060000000, 0.490659940000000, 0.002165520000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.160327940000000, 0.990659940000000, 0.502165520000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.839672060000000, 0.009340060000000, 0.002165520000000 ] mass: 65.380000 - symbol: Ag # 5 coordinates: [ 0.426536200000000, 0.230680690000000, 0.499334130000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.073463800000000, 0.730680690000000, 0.999334130000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.573463800000000, 0.769319310000000, 0.999334130000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.926536200000000, 0.269319310000000, 0.499334130000000 ] mass: 107.868200 - symbol: P # 9 coordinates: [ 0.405968690000000, 0.736235830000000, 0.505729780000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.094031310000000, 0.236235830000000, 0.005729780000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.905968690000000, 0.763764170000000, 0.505729780000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.594031310000000, 0.263764170000000, 0.005729780000000 ] mass: 30.973762 - symbol: S # 13 coordinates: [ 0.825074280000000, 0.988458050000000, 0.615455690000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.674925720000000, 0.488458050000000, 0.115455690000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.887516510000000, 0.739911410000000, 0.165784570000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.387516510000000, 0.760088590000000, 0.165784570000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.833912730000000, 0.544247140000000, 0.652304550000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.333912730000000, 0.955752860000000, 0.652304550000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.566215450000000, 0.768995410000000, 0.588525040000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.174925720000000, 0.011541950000000, 0.115455690000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.066215450000000, 0.731004590000000, 0.588525040000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.612483490000000, 0.239911410000000, 0.665784570000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.433784550000000, 0.231004590000000, 0.088525040000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.166087270000000, 0.455752860000000, 0.152304550000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.666087270000000, 0.044247140000000, 0.152304550000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.112483490000000, 0.260088590000000, 0.665784570000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.933784550000000, 0.268995410000000, 0.088525040000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.325074280000000, 0.511541950000000, 0.615455690000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.080610370699437, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.134531932491424, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.165722127600135 ] # c*unit_cell: lattice: - [ 12.405351710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.433179480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.034197210000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.660327940000000, 0.509340060000000, 0.502165520000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.339672060000000, 0.490659940000000, 0.002165520000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.160327940000000, 0.990659940000000, 0.502165520000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.839672060000000, 0.009340060000000, 0.002165520000000 ] mass: 65.380000 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.426536200000000, 0.230680690000000, 0.499334130000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.073463800000000, 0.730680690000000, 0.999334130000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.573463800000000, 0.769319310000000, 0.999334130000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.926536200000000, 0.269319310000000, 0.499334130000000 ] mass: 107.868200 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.405968690000000, 0.736235830000000, 0.505729780000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.094031310000000, 0.236235830000000, 0.005729780000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.905968690000000, 0.763764170000000, 0.505729780000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.594031310000000, 0.263764170000000, 0.005729780000000 ] mass: 30.973762 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.825074280000000, 0.988458050000000, 0.615455690000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.674925720000000, 0.488458050000000, 0.115455690000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.887516510000000, 0.739911410000000, 0.165784570000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.387516510000000, 0.760088590000000, 0.165784570000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.833912730000000, 0.544247140000000, 0.652304550000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.333912730000000, 0.955752860000000, 0.652304550000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.566215450000000, 0.768995410000000, 0.588525040000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.174925720000000, 0.011541950000000, 0.115455690000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.066215450000000, 0.731004590000000, 0.588525040000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.612483490000000, 0.239911410000000, 0.665784570000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.433784550000000, 0.231004590000000, 0.088525040000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.166087270000000, 0.455752860000000, 0.152304550000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.666087270000000, 0.044247140000000, 0.152304550000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.112483490000000, 0.260088590000000, 0.665784570000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.933784550000000, 0.268995410000000, 0.088525040000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.325074280000000, 0.511541950000000, 0.615455690000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 12.405351710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.866358959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.068394420000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.660327940000000, 0.254670030000000, 0.251082760000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.660327940000000, 0.754670030000000, 0.251082760000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.660327940000000, 0.254670030000000, 0.751082760000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.660327940000000, 0.754670030000000, 0.751082760000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.339672060000000, 0.245329970000000, 0.001082760000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.339672060000000, 0.745329970000000, 0.001082760000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.339672060000000, 0.245329970000000, 0.501082760000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.339672060000000, 0.745329970000000, 0.501082760000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.160327940000000, 0.495329970000000, 0.251082760000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.160327940000000, 0.995329970000000, 0.251082760000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.160327940000000, 0.495329970000000, 0.751082760000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.160327940000000, 0.995329970000000, 0.751082760000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.839672060000000, 0.004670030000000, 0.001082760000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.839672060000000, 0.504670030000000, 0.001082760000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.839672060000000, 0.004670030000000, 0.501082760000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.839672060000000, 0.504670030000000, 0.501082760000000 ] mass: 65.380000 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.426536200000000, 0.115340345000000, 0.249667065000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.426536200000000, 0.615340345000000, 0.249667065000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.426536200000000, 0.115340345000000, 0.749667065000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.426536200000000, 0.615340345000000, 0.749667065000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.073463800000000, 0.365340345000000, 0.499667065000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.073463800000000, 0.865340345000000, 0.499667065000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 23 coordinates: [ 0.073463800000000, 0.365340345000000, 0.999667065000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 24 coordinates: [ 0.073463800000000, 0.865340345000000, 0.999667065000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 25 coordinates: [ 0.573463800000000, 0.384659655000000, 0.499667065000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.573463800000000, 0.884659655000000, 0.499667065000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.573463800000000, 0.384659655000000, 0.999667065000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.573463800000000, 0.884659655000000, 0.999667065000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.926536200000000, 0.134659655000000, 0.249667065000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 30 coordinates: [ 0.926536200000000, 0.634659655000000, 0.249667065000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 31 coordinates: [ 0.926536200000000, 0.134659655000000, 0.749667065000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 32 coordinates: [ 0.926536200000000, 0.634659655000000, 0.749667065000000 ] mass: 107.868200 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.405968690000000, 0.368117915000000, 0.252864890000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.405968690000000, 0.868117915000000, 0.252864890000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.405968690000000, 0.368117915000000, 0.752864890000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.405968690000000, 0.868117915000000, 0.752864890000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.094031310000000, 0.118117915000000, 0.002864890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.094031310000000, 0.618117915000000, 0.002864890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.094031310000000, 0.118117915000000, 0.502864890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.094031310000000, 0.618117915000000, 0.502864890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.905968690000000, 0.381882085000000, 0.252864890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.905968690000000, 0.881882085000000, 0.252864890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.905968690000000, 0.381882085000000, 0.752864890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.905968690000000, 0.881882085000000, 0.752864890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.594031310000000, 0.131882085000000, 0.002864890000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.594031310000000, 0.631882085000000, 0.002864890000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.594031310000000, 0.131882085000000, 0.502864890000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.594031310000000, 0.631882085000000, 0.502864890000000 ] mass: 30.973762 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.825074280000000, 0.494229025000000, 0.307727845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.825074280000000, 0.994229025000000, 0.307727845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.825074280000000, 0.494229025000000, 0.807727845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.825074280000000, 0.994229025000000, 0.807727845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.674925720000000, 0.244229025000000, 0.057727845000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.674925720000000, 0.744229025000000, 0.057727845000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.674925720000000, 0.244229025000000, 0.557727845000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.674925720000000, 0.744229025000000, 0.557727845000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.887516510000000, 0.369955705000000, 0.082892285000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.887516510000000, 0.869955705000000, 0.082892285000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.887516510000000, 0.369955705000000, 0.582892285000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.887516510000000, 0.869955705000000, 0.582892285000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.387516510000000, 0.380044295000000, 0.082892285000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.387516510000000, 0.880044295000000, 0.082892285000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.387516510000000, 0.380044295000000, 0.582892285000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.387516510000000, 0.880044295000000, 0.582892285000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.833912730000000, 0.272123570000000, 0.326152275000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.833912730000000, 0.772123570000000, 0.326152275000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.833912730000000, 0.272123570000000, 0.826152275000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.833912730000000, 0.772123570000000, 0.826152275000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.333912730000000, 0.477876430000000, 0.326152275000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.333912730000000, 0.977876430000000, 0.326152275000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.333912730000000, 0.477876430000000, 0.826152275000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.333912730000000, 0.977876430000000, 0.826152275000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.566215450000000, 0.384497705000000, 0.294262520000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.566215450000000, 0.884497705000000, 0.294262520000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.566215450000000, 0.384497705000000, 0.794262520000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.566215450000000, 0.884497705000000, 0.794262520000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.174925720000000, 0.005770975000000, 0.057727845000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.174925720000000, 0.505770975000000, 0.057727845000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.174925720000000, 0.005770975000000, 0.557727845000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.174925720000000, 0.505770975000000, 0.557727845000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.066215450000000, 0.365502295000000, 0.294262520000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.066215450000000, 0.865502295000000, 0.294262520000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.066215450000000, 0.365502295000000, 0.794262520000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.066215450000000, 0.865502295000000, 0.794262520000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.612483490000000, 0.119955705000000, 0.332892285000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.612483490000000, 0.619955705000000, 0.332892285000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.612483490000000, 0.119955705000000, 0.832892285000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.612483490000000, 0.619955705000000, 0.832892285000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.433784550000000, 0.115502295000000, 0.044262520000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.433784550000000, 0.615502295000000, 0.044262520000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.433784550000000, 0.115502295000000, 0.544262520000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.433784550000000, 0.615502295000000, 0.544262520000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.166087270000000, 0.227876430000000, 0.076152275000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.166087270000000, 0.727876430000000, 0.076152275000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.166087270000000, 0.227876430000000, 0.576152275000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.166087270000000, 0.727876430000000, 0.576152275000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.666087270000000, 0.022123570000000, 0.076152275000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.666087270000000, 0.522123570000000, 0.076152275000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.666087270000000, 0.022123570000000, 0.576152275000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.666087270000000, 0.522123570000000, 0.576152275000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.112483490000000, 0.130044295000000, 0.332892285000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.112483490000000, 0.630044295000000, 0.332892285000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.112483490000000, 0.130044295000000, 0.832892285000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.112483490000000, 0.630044295000000, 0.832892285000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.933784550000000, 0.134497705000000, 0.044262520000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.933784550000000, 0.634497705000000, 0.044262520000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.933784550000000, 0.134497705000000, 0.544262520000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.933784550000000, 0.634497705000000, 0.544262520000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.325074280000000, 0.255770975000000, 0.307727845000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.325074280000000, 0.755770975000000, 0.307727845000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.325074280000000, 0.255770975000000, 0.807727845000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.325074280000000, 0.755770975000000, 0.807727845000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Zn) - [ 2.261316540000000, -0.250405970000000, 0.190811610000000 ] - [ 0.237959970000000, 1.813444600000000, 0.252037410000000 ] - [ -0.289603840000000, -0.256038790000000, 2.172487760000000 ]- # 2 (Zn) - [ 2.261316540000000, -0.250405970000000, -0.190811610000000 ] - [ 0.237959970000000, 1.813444600000000, -0.252037410000000 ] - [ 0.289603840000000, 0.256038790000000, 2.172487760000000 ]- # 3 (Zn) - [ 2.261316540000000, 0.250405970000000, 0.190811610000000 ] - [ -0.237959970000000, 1.813444600000000, -0.252037410000000 ] - [ -0.289603840000000, 0.256038790000000, 2.172487760000000 ]- # 4 (Zn) - [ 2.261316540000000, 0.250405970000000, -0.190811610000000 ] - [ -0.237959970000000, 1.813444600000000, 0.252037410000000 ] - [ 0.289603840000000, -0.256038790000000, 2.172487760000000 ]- # 5 (Ag) - [ 0.688812250000000, 0.052328600000000, 0.013137890000000 ] - [ 0.048876910000000, 1.041786820000000, -0.013441150000000 ] - [ 0.109762300000000, 0.063978220000000, 0.882902680000000 ]- # 6 (Ag) - [ 0.688812250000000, -0.052328600000000, -0.013137890000000 ] - [ -0.048876910000000, 1.041786820000000, -0.013441150000000 ] - [ -0.109762300000000, 0.063978220000000, 0.882902680000000 ]- # 7 (Ag) - [ 0.688812250000000, 0.052328600000000, -0.013137890000000 ] - [ 0.048876910000000, 1.041786820000000, 0.013441150000000 ] - [ -0.109762300000000, -0.063978220000000, 0.882902680000000 ]- # 8 (Ag) - [ 0.688812250000000, -0.052328600000000, 0.013137890000000 ] - [ -0.048876910000000, 1.041786820000000, 0.013441150000000 ] - [ 0.109762300000000, -0.063978220000000, 0.882902680000000 ]- # 9 (P) - [ 2.448541960000000, -0.136160740000000, -0.007838070000000 ] - [ -0.018139900000000, 3.173466320000000, 0.419016410000000 ] - [ 0.473840260000000, -0.596290740000000, 3.075500370000000 ]- # 10 (P) - [ 2.448541960000000, 0.136160740000000, 0.007838070000000 ] - [ 0.018139900000000, 3.173466320000000, 0.419016410000000 ] - [ -0.473840260000000, -0.596290740000000, 3.075500370000000 ]- # 11 (P) - [ 2.448541960000000, 0.136160740000000, -0.007838070000000 ] - [ 0.018139900000000, 3.173466320000000, -0.419016410000000 ] - [ 0.473840260000000, 0.596290740000000, 3.075500370000000 ]- # 12 (P) - [ 2.448541960000000, -0.136160740000000, 0.007838070000000 ] - [ -0.018139900000000, 3.173466320000000, -0.419016410000000 ] - [ -0.473840260000000, 0.596290740000000, 3.075500370000000 ]- # 13 (S) - [ -0.617698780000000, -0.013849030000000, 0.224987410000000 ] - [ 0.334418790000000, -1.960904230000000, -0.573404120000000 ] - [ 0.099698110000000, -0.525826530000000, -1.754668000000000 ]- # 14 (S) - [ -0.617698780000000, 0.013849030000000, -0.224987410000000 ] - [ -0.334418790000000, -1.960904230000000, -0.573404120000000 ] - [ -0.099698110000000, -0.525826530000000, -1.754668000000000 ]- # 15 (S) - [ -1.037247820000000, 0.120013530000000, -0.098393060000000 ] - [ 0.186965630000000, -1.021090150000000, 0.447543480000000 ] - [ -0.359136930000000, 0.221034920000000, -2.255350100000000 ]- # 16 (S) - [ -1.037247820000000, -0.120013530000000, -0.098393060000000 ] - [ -0.186965630000000, -1.021090150000000, -0.447543480000000 ] - [ -0.359136930000000, -0.221034920000000, -2.255350100000000 ]- # 17 (S) - [ -1.608841360000000, -0.602514140000000, 0.029019810000000 ] - [ -0.748945950000000, -2.065159820000000, 0.381570010000000 ] - [ -0.020579400000000, 0.143264640000000, -1.061774870000000 ]- # 18 (S) - [ -1.608841360000000, 0.602514140000000, 0.029019810000000 ] - [ 0.748945950000000, -2.065159820000000, -0.381570010000000 ] - [ -0.020579400000000, -0.143264640000000, -1.061774870000000 ]- # 19 (S) - [ -2.134882770000000, 0.340663100000000, -0.220791420000000 ] - [ 0.312577430000000, -0.981543540000000, -0.108156970000000 ] - [ -0.298925440000000, -0.104261650000000, -1.059097850000000 ]- # 20 (S) - [ -0.617698780000000, -0.013849030000000, -0.224987410000000 ] - [ 0.334418790000000, -1.960904230000000, 0.573404120000000 ] - [ -0.099698110000000, 0.525826530000000, -1.754668000000000 ]- # 21 (S) - [ -2.134882770000000, -0.340663100000000, -0.220791420000000 ] - [ -0.312577430000000, -0.981543540000000, 0.108156970000000 ] - [ -0.298925440000000, 0.104261650000000, -1.059097850000000 ]- # 22 (S) - [ -1.037247820000000, -0.120013530000000, 0.098393060000000 ] - [ -0.186965630000000, -1.021090150000000, 0.447543480000000 ] - [ 0.359136930000000, 0.221034920000000, -2.255350100000000 ]- # 23 (S) - [ -2.134882770000000, 0.340663100000000, 0.220791420000000 ] - [ 0.312577430000000, -0.981543540000000, 0.108156970000000 ] - [ 0.298925440000000, 0.104261650000000, -1.059097850000000 ]- # 24 (S) - [ -1.608841360000000, -0.602514140000000, -0.029019810000000 ] - [ -0.748945950000000, -2.065159820000000, -0.381570010000000 ] - [ 0.020579400000000, -0.143264640000000, -1.061774870000000 ]- # 25 (S) - [ -1.608841360000000, 0.602514140000000, -0.029019810000000 ] - [ 0.748945950000000, -2.065159820000000, 0.381570010000000 ] - [ 0.020579400000000, 0.143264640000000, -1.061774870000000 ]- # 26 (S) - [ -1.037247820000000, 0.120013530000000, 0.098393060000000 ] - [ 0.186965630000000, -1.021090150000000, -0.447543480000000 ] - [ 0.359136930000000, -0.221034920000000, -2.255350100000000 ]- # 27 (S) - [ -2.134882770000000, -0.340663100000000, 0.220791420000000 ] - [ -0.312577430000000, -0.981543540000000, -0.108156970000000 ] - [ 0.298925440000000, -0.104261650000000, -1.059097850000000 ]- # 28 (S) - [ -0.617698780000000, 0.013849030000000, 0.224987410000000 ] - [ -0.334418790000000, -1.960904230000000, 0.573404120000000 ] - [ 0.099698110000000, 0.525826530000000, -1.754668000000000 ]dielectric_constant: - [ 6.758968110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.339390060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.067183040000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0504945900000000, 0.0029426400000000, -0.0031752100000000 ] - [ 0.0049522600000000, -0.0004897400000000, -0.0017241800000000 ] - [ 0.0053031100000000, -0.0004114100000000, -0.0023287900000000 ] - [ 0.0052540100000000, -0.0004379400000000, -0.0020112000000000 ] - [ -0.0046824400000000, 0.0008558800000000, -0.0015274300000000 ] - [ -0.0051282300000000, 0.0004994700000000, -0.0018918600000000 ] - [ -0.0046812600000000, 0.0006482000000000, -0.0028229600000000 ] - [ -0.0051279600000000, 0.0004693200000000, -0.0019743100000000 ] - [ 0.0069023800000000, 0.0016167400000000, -0.0018473200000000 ] - [ 0.0059182200000000, 0.0000909300000000, -0.0018870400000000 ] - [ 0.0057349100000000, 0.0004543800000000, -0.0018319200000000 ] - [ 0.0055367500000000, 0.0002796900000000, -0.0018089000000000 ] - [ -0.0058351000000000, -0.0006669700000000, -0.0020234300000000 ] - [ -0.0062856800000000, 0.0007260600000000, -0.0021969900000000 ] - [ -0.0062845800000000, -0.0004852600000000, -0.0015853200000000 ] - [ -0.0058323300000000, 0.0001024400000000, -0.0009034200000000 ] - [ 0.0283865400000000, -0.0026289800000000, -0.0156954800000000 ] - [ 0.0275702600000000, -0.0034545200000000, -0.0161048100000000 ] - [ 0.0276675300000000, -0.0031949000000000, -0.0162258800000000 ] - [ 0.0276159400000000, -0.0032590000000000, -0.0162021700000000 ] - [ -0.0274234900000000, -0.0031429600000000, -0.0158699800000000 ] - [ -0.0276424400000000, -0.0032328800000000, -0.0161885100000000 ] - [ -0.0271150000000000, -0.0033681900000000, -0.0163805900000000 ] - [ -0.0276189200000000, -0.0032367100000000, -0.0162016100000000 ] - [ -0.0281093600000000, 0.0032282700000000, -0.0178927200000000 ] - [ -0.0274969300000000, 0.0034309300000000, -0.0161807600000000 ] - [ -0.0278470200000000, 0.0030474500000000, -0.0154637400000000 ] - [ -0.0276314200000000, 0.0032422000000000, -0.0161636700000000 ] - [ 0.0293111500000000, 0.0007072300000000, -0.0166675100000000 ] - [ 0.0278875600000000, 0.0036430700000000, -0.0162787000000000 ] - [ 0.0275340900000000, 0.0032400100000000, -0.0161004100000000 ] - [ 0.0276017400000000, 0.0032921900000000, -0.0161766800000000 ] - [ 0.0053299300000000, -0.0028677500000000, 0.0050606300000000 ] - [ -0.0053595200000000, -0.0000641500000000, 0.0036039400000000 ] - [ -0.0056447700000000, -0.0003858800000000, 0.0025781300000000 ] - [ -0.0052674800000000, -0.0002668300000000, 0.0032087600000000 ] - [ 0.0063136200000000, -0.0001899700000000, 0.0033835700000000 ] - [ 0.0054900800000000, -0.0000099900000000, 0.0032221000000000 ] - [ 0.0056180100000000, -0.0002993700000000, 0.0038562000000000 ] - [ 0.0054039300000000, -0.0001117500000000, 0.0034537600000000 ] - [ 0.0013755600000000, 0.0132208500000000, -0.0036277700000000 ] - [ -0.0045664900000000, 0.0000558200000000, 0.0030221800000000 ] - [ -0.0053742000000000, -0.0004760400000000, 0.0039554700000000 ] - [ -0.0052865900000000, 0.0002955900000000, 0.0032703900000000 ] - [ 0.0045447600000000, -0.0005204700000000, 0.0057132300000000 ] - [ 0.0053069000000000, 0.0003614800000000, 0.0032643600000000 ] - [ 0.0071531300000000, -0.0006545500000000, -0.0022127400000000 ] - [ 0.0055057200000000, 0.0002327400000000, 0.0030950600000000 ] - [ -0.0120476700000000, -0.0213537000000000, 0.0018375700000000 ] - [ -0.0127579600000000, -0.0187709300000000, 0.0022124000000000 ] - [ -0.0117477600000000, -0.0191392400000000, 0.0019034700000000 ] - [ -0.0117818600000000, -0.0189031400000000, 0.0021327700000000 ] - [ 0.0145200000000000, -0.0175990100000000, -0.0049454800000000 ] - [ 0.0118818800000000, -0.0189231400000000, 0.0020260700000000 ] - [ 0.0117931900000000, -0.0187467800000000, 0.0031588400000000 ] - [ 0.0118214500000000, -0.0188413600000000, 0.0021253400000000 ] - [ -0.0021241900000000, 0.0053917200000000, 0.0038018000000000 ] - [ -0.0017507800000000, 0.0070531100000000, 0.0017514800000000 ] - [ -0.0016233500000000, 0.0076550000000000, 0.0017120400000000 ] - [ -0.0016943000000000, 0.0070726600000000, 0.0017464400000000 ] - [ -0.0028021900000000, -0.0070732600000000, 0.0006109900000000 ] - [ -0.0018470100000000, -0.0070595500000000, 0.0015896600000000 ] - [ -0.0016836000000000, -0.0070973200000000, 0.0023321400000000 ] - [ -0.0018494200000000, -0.0070505500000000, 0.0017311300000000 ] - [ 0.0227420300000000, 0.0181372500000000, 0.0332738500000000 ] - [ -0.0081050200000000, 0.0211870300000000, 0.0149519900000000 ] - [ -0.0076066200000000, 0.0215072600000000, 0.0148590600000000 ] - [ -0.0079623200000000, 0.0210290500000000, 0.0149400600000000 ] - [ -0.0100896500000000, -0.0203629900000000, 0.0147974800000000 ] - [ -0.0079733500000000, -0.0210786800000000, 0.0147712800000000 ] - [ -0.0081725500000000, -0.0207801400000000, 0.0150516800000000 ] - [ -0.0080972000000000, -0.0209939000000000, 0.0149413100000000 ] - [ 0.0029800800000000, -0.0226735400000000, -0.0088163900000000 ] - [ -0.0041803900000000, -0.0064816600000000, -0.0039458400000000 ] - [ -0.0039293600000000, -0.0065659700000000, -0.0035029000000000 ] - [ -0.0041531500000000, -0.0064917300000000, -0.0038241800000000 ] - [ 0.0116895200000000, 0.0191324100000000, 0.0019330600000000 ] - [ 0.0118414900000000, 0.0185717700000000, 0.0021362300000000 ] - [ 0.0117337800000000, 0.0191653900000000, 0.0018238700000000 ] - [ 0.0118957000000000, 0.0188210800000000, 0.0019319100000000 ] - [ -0.0072658400000000, 0.0037797500000000, -0.0030356100000000 ] - [ -0.0039585100000000, 0.0064696200000000, -0.0039185800000000 ] - [ -0.0042003900000000, 0.0065391700000000, -0.0039479100000000 ] - [ -0.0039840600000000, 0.0065191300000000, -0.0038945200000000 ] - [ 0.0028262700000000, 0.0181828100000000, -0.0002314400000000 ] - [ 0.0019424400000000, 0.0071520100000000, 0.0016569100000000 ] - [ 0.0019121600000000, 0.0076578200000000, 0.0020614700000000 ] - [ 0.0018348700000000, 0.0070307800000000, 0.0016231000000000 ] - [ 0.0044283400000000, 0.0064231000000000, -0.0041222800000000 ] - [ 0.0042878100000000, 0.0064265500000000, -0.0038483600000000 ] - [ 0.0041543100000000, 0.0063779200000000, -0.0038167600000000 ] - [ 0.0041236700000000, 0.0064691500000000, -0.0038731700000000 ] - [ 0.0077192600000000, -0.0211840100000000, 0.0149325300000000 ] - [ 0.0078631400000000, -0.0211698700000000, 0.0149171200000000 ] - [ 0.0076985000000000, -0.0211662200000000, 0.0149180400000000 ] - [ 0.0078890700000000, -0.0211929100000000, 0.0148830400000000 ] - [ 0.0083164700000000, 0.0208798800000000, 0.0149443800000000 ] - [ 0.0081596800000000, 0.0209152300000000, 0.0149882800000000 ] - [ 0.0085944900000000, 0.0200955300000000, 0.0168858900000000 ] - [ 0.0083174900000000, 0.0210434100000000, 0.0149929100000000 ] - [ 0.0012767400000000, -0.0068330200000000, 0.0014610600000000 ] - [ 0.0014966500000000, -0.0071524800000000, 0.0016503800000000 ] - [ 0.0014708200000000, -0.0070015400000000, 0.0019600200000000 ] - [ 0.0017073800000000, -0.0070584500000000, 0.0018250400000000 ] - [ 0.0033530600000000, -0.0062353600000000, -0.0040005000000000 ] - [ 0.0037138600000000, -0.0067671800000000, -0.0038263200000000 ] - [ 0.0038289600000000, -0.0064368000000000, -0.0040371400000000 ] - [ 0.0038302700000000, -0.0066832300000000, -0.0040520500000000 ] - [ -0.0132130300000000, 0.0186844000000000, 0.0022657900000000 ] - [ -0.0117817600000000, 0.0188022600000000, 0.0019761900000000 ] - [ -0.0118696600000000, 0.0189478800000000, 0.0020775100000000 ] - [ -0.0118741800000000, 0.0189202200000000, 0.0020220900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0595699400000000, -0.0047015200000000, -0.0017287900000000 ] - [ 0.0057856700000000, -0.0003675700000000, -0.0020426300000000 ] - [ 0.0054364900000000, -0.0004461400000000, -0.0014367800000000 ] - [ 0.0054849500000000, -0.0004200400000000, -0.0017557900000000 ] - [ -0.0060552800000000, 0.0000020600000000, -0.0022414900000000 ] - [ -0.0056073400000000, 0.0003534400000000, -0.0018729600000000 ] - [ -0.0060542400000000, 0.0002057500000000, -0.0009378400000000 ] - [ -0.0056072000000000, 0.0003844900000000, -0.0017906500000000 ] - [ 0.0038418800000000, -0.0007793300000000, -0.0019098400000000 ] - [ 0.0048201500000000, 0.0007628700000000, -0.0018794000000000 ] - [ 0.0050037200000000, 0.0004008500000000, -0.0019358100000000 ] - [ 0.0052036900000000, 0.0005737800000000, -0.0019572900000000 ] - [ -0.0049029500000000, -0.0001910400000000, -0.0017434700000000 ] - [ -0.0044516400000000, -0.0015806900000000, -0.0015710700000000 ] - [ -0.0044502100000000, -0.0003711400000000, -0.0021764000000000 ] - [ -0.0049006800000000, -0.0009589100000000, -0.0028613200000000 ] - [ 0.0268585700000000, -0.0038419300000000, -0.0166673300000000 ] - [ 0.0276729400000000, -0.0030169100000000, -0.0162581200000000 ] - [ 0.0275709700000000, -0.0032803000000000, -0.0161311100000000 ] - [ 0.0276212700000000, -0.0032133900000000, -0.0161584800000000 ] - [ -0.0278220300000000, -0.0033145100000000, -0.0164991400000000 ] - [ -0.0275950300000000, -0.0032330800000000, -0.0161685200000000 ] - [ -0.0281196000000000, -0.0031098200000000, -0.0159740300000000 ] - [ -0.0276213000000000, -0.0032420300000000, -0.0161554800000000 ] - [ -0.0271167000000000, 0.0032471300000000, -0.0144749800000000 ] - [ -0.0277330700000000, 0.0030373700000000, -0.0161787700000000 ] - [ -0.0273895300000000, 0.0034267200000000, -0.0168943700000000 ] - [ -0.0276085600000000, 0.0032414400000000, -0.0161827400000000 ] - [ 0.0259391200000000, 0.0057647100000000, -0.0156849500000000 ] - [ 0.0273519900000000, 0.0028348800000000, -0.0160732600000000 ] - [ 0.0277040400000000, 0.0032275600000000, -0.0162571000000000 ] - [ 0.0276333400000000, 0.0031699500000000, -0.0161849500000000 ] - [ -0.0159004500000000, 0.0024014400000000, 0.0015634500000000 ] - [ -0.0052064100000000, -0.0005213400000000, 0.0029838200000000 ] - [ -0.0049253000000000, -0.0001836800000000, 0.0040177600000000 ] - [ -0.0053087900000000, -0.0003085100000000, 0.0033824000000000 ] - [ 0.0042666300000000, -0.0003786400000000, 0.0032135800000000 ] - [ 0.0050834500000000, -0.0005600900000000, 0.0033780100000000 ] - [ 0.0049528500000000, -0.0002740700000000, 0.0027456100000000 ] - [ 0.0051709700000000, -0.0004754600000000, 0.0031349900000000 ] - [ -0.0118697700000000, -0.0126712300000000, 0.0102713700000000 ] - [ -0.0060088900000000, 0.0005105000000000, 0.0035681400000000 ] - [ -0.0052025100000000, 0.0010634200000000, 0.0026433700000000 ] - [ -0.0052869300000000, 0.0002838000000000, 0.0033266200000000 ] - [ 0.0060649100000000, 0.0011143100000000, 0.0008818300000000 ] - [ 0.0052585000000000, 0.0002008700000000, 0.0033441600000000 ] - [ 0.0034138200000000, 0.0012175800000000, 0.0087933400000000 ] - [ 0.0050745300000000, 0.0003506400000000, 0.0034967600000000 ] - [ -0.0116703300000000, -0.0165870700000000, 0.0022397900000000 ] - [ -0.0109679900000000, -0.0191682300000000, 0.0018214700000000 ] - [ -0.0119716100000000, -0.0188037300000000, 0.0020754700000000 ] - [ -0.0119401100000000, -0.0190340400000000, 0.0018600100000000 ] - [ 0.0091108200000000, -0.0203400700000000, 0.0091345800000000 ] - [ 0.0118359000000000, -0.0190142900000000, 0.0020327100000000 ] - [ 0.0119298200000000, -0.0191918800000000, 0.0008543000000000 ] - [ 0.0119028600000000, -0.0191006100000000, 0.0018652200000000 ] - [ -0.0014335100000000, 0.0086646500000000, -0.0003592700000000 ] - [ -0.0018138400000000, 0.0070133800000000, 0.0016949000000000 ] - [ -0.0019599300000000, 0.0064889600000000, 0.0017023700000000 ] - [ -0.0018804800000000, 0.0070394400000000, 0.0016871200000000 ] - [ -0.0007624600000000, -0.0070047100000000, 0.0028320400000000 ] - [ -0.0017077800000000, -0.0070009100000000, 0.0018664300000000 ] - [ -0.0018792400000000, -0.0069713600000000, 0.0011158500000000 ] - [ -0.0017144000000000, -0.0070241600000000, 0.0017180700000000 ] - [ -0.0371017900000000, 0.0241830400000000, -0.0026163100000000 ] - [ -0.0079589200000000, 0.0208348900000000, 0.0148718200000000 ] - [ -0.0084265600000000, 0.0205095800000000, 0.0149901000000000 ] - [ -0.0080518800000000, 0.0209913700000000, 0.0149072200000000 ] - [ -0.0059665600000000, -0.0216557100000000, 0.0150364300000000 ] - [ -0.0080425400000000, -0.0209283600000000, 0.0150777800000000 ] - [ -0.0078384800000000, -0.0212422900000000, 0.0147953200000000 ] - [ -0.0079332400000000, -0.0210223900000000, 0.0148970600000000 ] - [ -0.0112835200000000, 0.0101449800000000, 0.0011466400000000 ] - [ -0.0039299800000000, -0.0065345200000000, -0.0038285900000000 ] - [ -0.0041978900000000, -0.0064153600000000, -0.0042606300000000 ] - [ -0.0039736500000000, -0.0064753400000000, -0.0039421300000000 ] - [ 0.0120368700000000, 0.0188090800000000, 0.0020650100000000 ] - [ 0.0118788800000000, 0.0193724800000000, 0.0018755200000000 ] - [ 0.0119874700000000, 0.0187736100000000, 0.0021893700000000 ] - [ 0.0118206800000000, 0.0191218700000000, 0.0020653600000000 ] - [ -0.0008400700000000, 0.0092313300000000, -0.0047387700000000 ] - [ -0.0041658200000000, 0.0064977700000000, -0.0038433300000000 ] - [ -0.0039245600000000, 0.0064339900000000, -0.0038131800000000 ] - [ -0.0041367600000000, 0.0064650000000000, -0.0038699200000000 ] - [ 0.0008658800000000, -0.0040694300000000, 0.0036668000000000 ] - [ 0.0016412300000000, 0.0069682900000000, 0.0017739700000000 ] - [ 0.0016487500000000, 0.0064233100000000, 0.0013750200000000 ] - [ 0.0017273400000000, 0.0070426900000000, 0.0018108300000000 ] - [ 0.0036915600000000, 0.0065438600000000, -0.0036442800000000 ] - [ 0.0038600200000000, 0.0065299900000000, -0.0039084000000000 ] - [ 0.0039726400000000, 0.0065852100000000, -0.0039452400000000 ] - [ 0.0039981400000000, 0.0065027700000000, -0.0038882900000000 ] - [ 0.0082939700000000, -0.0208388900000000, 0.0149130300000000 ] - [ 0.0081316300000000, -0.0208547900000000, 0.0149332700000000 ] - [ 0.0083147200000000, -0.0208562800000000, 0.0149324700000000 ] - [ 0.0081349600000000, -0.0208214200000000, 0.0149711600000000 ] - [ 0.0076937800000000, 0.0211358000000000, 0.0149012200000000 ] - [ 0.0078349900000000, 0.0211148900000000, 0.0148600400000000 ] - [ 0.0074552200000000, 0.0219248900000000, 0.0129458700000000 ] - [ 0.0077645500000000, 0.0209716100000000, 0.0148257200000000 ] - [ 0.0022843500000000, -0.0072379300000000, 0.0019813300000000 ] - [ 0.0020638300000000, -0.0069306500000000, 0.0017980300000000 ] - [ 0.0020957100000000, -0.0070843100000000, 0.0014801800000000 ] - [ 0.0018547000000000, -0.0070124900000000, 0.0016169300000000 ] - [ 0.0047757100000000, -0.0067270300000000, -0.0037612200000000 ] - [ 0.0044268800000000, -0.0061894200000000, -0.0039338200000000 ] - [ 0.0042896400000000, -0.0065651100000000, -0.0037336900000000 ] - [ 0.0042723900000000, -0.0063546200000000, -0.0037227500000000 ] - [ -0.0105215400000000, 0.0192512800000000, 0.0017328400000000 ] - [ -0.0119376500000000, 0.0191416400000000, 0.0020247100000000 ] - [ -0.0118531000000000, 0.0189878600000000, 0.0019285100000000 ] - [ -0.0118496800000000, 0.0190237200000000, 0.0019595900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0100661300000000, -0.0799387200000000, 0.0038292800000000 ] - [ 0.0053065600000000, 0.0001799500000000, -0.0019294400000000 ] - [ 0.0053874500000000, -0.0006770600000000, -0.0023797700000000 ] - [ 0.0053605800000000, -0.0000868700000000, -0.0018040200000000 ] - [ -0.0051453200000000, -0.0008502300000000, -0.0021626300000000 ] - [ -0.0053252300000000, 0.0008155600000000, -0.0019724600000000 ] - [ -0.0049404700000000, -0.0008508500000000, -0.0010429900000000 ] - [ -0.0052943300000000, 0.0008153300000000, -0.0019132300000000 ] - [ 0.0041725100000000, 0.0006667700000000, -0.0026505000000000 ] - [ 0.0057054800000000, 0.0001306100000000, -0.0018744500000000 ] - [ 0.0053421700000000, 0.0003510300000000, -0.0017485100000000 ] - [ 0.0055158200000000, 0.0003764400000000, -0.0018692500000000 ] - [ -0.0058976600000000, -0.0004345500000000, -0.0018296300000000 ] - [ -0.0053102600000000, -0.0002238900000000, -0.0021445300000000 ] - [ -0.0065239000000000, -0.0002243100000000, -0.0019781000000000 ] - [ -0.0051303400000000, -0.0004338200000000, -0.0014345700000000 ] - [ 0.0301530000000000, -0.0031442400000000, -0.0153516600000000 ] - [ 0.0276556600000000, -0.0027088900000000, -0.0162415400000000 ] - [ 0.0277462800000000, -0.0032920500000000, -0.0166140800000000 ] - [ 0.0275646100000000, -0.0031770500000000, -0.0161247800000000 ] - [ -0.0276106900000000, -0.0032978900000000, -0.0160245600000000 ] - [ -0.0276929600000000, -0.0031506000000000, -0.0162067500000000 ] - [ -0.0274593600000000, -0.0033531400000000, -0.0162908500000000 ] - [ -0.0276969500000000, -0.0031580700000000, -0.0161881500000000 ] - [ -0.0271269600000000, 0.0029715500000000, -0.0135762700000000 ] - [ -0.0275257300000000, 0.0037003100000000, -0.0161918900000000 ] - [ -0.0272280300000000, 0.0029173500000000, -0.0171341300000000 ] - [ -0.0275502500000000, 0.0035229700000000, -0.0161818100000000 ] - [ 0.0274016400000000, 0.0026210400000000, -0.0164211000000000 ] - [ 0.0276055200000000, 0.0035462400000000, -0.0162431700000000 ] - [ 0.0275551100000000, 0.0032222000000000, -0.0161621300000000 ] - [ 0.0275649000000000, 0.0032936000000000, -0.0161330800000000 ] - [ -0.0188092400000000, -0.0044808700000000, -0.0019845500000000 ] - [ -0.0049478200000000, 0.0005289800000000, 0.0035109600000000 ] - [ -0.0046034300000000, -0.0006793000000000, 0.0041285900000000 ] - [ -0.0051582900000000, 0.0001215100000000, 0.0032699300000000 ] - [ 0.0050215400000000, -0.0007483700000000, 0.0031291800000000 ] - [ 0.0053042400000000, 0.0003605800000000, 0.0031633300000000 ] - [ 0.0051656900000000, -0.0004692000000000, 0.0037528900000000 ] - [ 0.0053123100000000, -0.0000341200000000, 0.0039708600000000 ] - [ -0.0023824000000000, 0.0020807600000000, 0.0038744900000000 ] - [ -0.0052974400000000, 0.0012321200000000, 0.0034292900000000 ] - [ -0.0055157000000000, -0.0004873700000000, 0.0035666300000000 ] - [ -0.0053953700000000, 0.0007338100000000, 0.0030993700000000 ] - [ 0.0047130700000000, 0.0012733100000000, 0.0063642900000000 ] - [ 0.0051925100000000, 0.0010789700000000, 0.0030886900000000 ] - [ 0.0048522700000000, -0.0040498300000000, -0.0117017900000000 ] - [ 0.0052277000000000, 0.0010763200000000, 0.0036043800000000 ] - [ -0.0121579500000000, -0.0190620500000000, 0.0017851400000000 ] - [ -0.0123736500000000, -0.0191052100000000, 0.0017585300000000 ] - [ -0.0118684700000000, -0.0188163900000000, 0.0020548700000000 ] - [ -0.0117027000000000, -0.0191760500000000, 0.0020693400000000 ] - [ 0.0132388000000000, -0.0168156500000000, -0.0005086000000000 ] - [ 0.0117774300000000, -0.0194473000000000, 0.0018709600000000 ] - [ 0.0121944000000000, -0.0177477700000000, 0.0040173200000000 ] - [ 0.0117262800000000, -0.0194247900000000, 0.0017555700000000 ] - [ -0.0020605300000000, 0.0068721700000000, 0.0022130500000000 ] - [ -0.0016878300000000, 0.0068318800000000, 0.0016816600000000 ] - [ -0.0017076700000000, 0.0073277000000000, 0.0015432900000000 ] - [ -0.0016303400000000, 0.0068742800000000, 0.0019171900000000 ] - [ -0.0005205200000000, -0.0063492600000000, 0.0032408100000000 ] - [ -0.0018992700000000, -0.0072526400000000, 0.0015367500000000 ] - [ -0.0019540400000000, -0.0067106400000000, 0.0010155800000000 ] - [ -0.0018833700000000, -0.0072096300000000, 0.0016572100000000 ] - [ -0.0080662400000000, 0.0222015100000000, 0.0139960000000000 ] - [ -0.0081414700000000, 0.0204849200000000, 0.0150019900000000 ] - [ -0.0075925700000000, 0.0215423600000000, 0.0149004500000000 ] - [ -0.0080879500000000, 0.0207833500000000, 0.0149611700000000 ] - [ -0.0036682000000000, -0.0219645800000000, 0.0156422900000000 ] - [ -0.0082792900000000, -0.0214947100000000, 0.0147617600000000 ] - [ -0.0080860800000000, -0.0209243100000000, 0.0147725900000000 ] - [ -0.0080271800000000, -0.0212959300000000, 0.0150234900000000 ] - [ -0.0174908100000000, 0.0331511600000000, 0.0093889700000000 ] - [ -0.0041702500000000, -0.0067217300000000, -0.0039827000000000 ] - [ -0.0047124100000000, -0.0061839000000000, -0.0042569300000000 ] - [ -0.0041782100000000, -0.0066692000000000, -0.0038934900000000 ] - [ 0.0118508300000000, 0.0191377900000000, 0.0019988000000000 ] - [ 0.0119118800000000, 0.0186088300000000, 0.0022861700000000 ] - [ 0.0118001100000000, 0.0191030000000000, 0.0019098500000000 ] - [ 0.0118789400000000, 0.0188965900000000, 0.0018247700000000 ] - [ -0.0038741600000000, 0.0063126300000000, -0.0037611800000000 ] - [ -0.0037937900000000, 0.0062842400000000, -0.0039201900000000 ] - [ -0.0039281000000000, 0.0066266500000000, -0.0039204800000000 ] - [ -0.0039720300000000, 0.0064158100000000, -0.0038665600000000 ] - [ 0.0129738800000000, 0.0485119700000000, -0.0066325800000000 ] - [ 0.0017430400000000, 0.0067686300000000, 0.0017670900000000 ] - [ 0.0021098600000000, 0.0071653200000000, 0.0017058300000000 ] - [ 0.0017244500000000, 0.0068267400000000, 0.0020192700000000 ] - [ 0.0034608700000000, 0.0067492800000000, -0.0040254500000000 ] - [ 0.0040706900000000, 0.0062588000000000, -0.0038414400000000 ] - [ 0.0023532400000000, 0.0071554100000000, -0.0016011800000000 ] - [ 0.0041504300000000, 0.0063105500000000, -0.0038939700000000 ] - [ 0.0081153100000000, -0.0206166500000000, 0.0150779300000000 ] - [ 0.0079033800000000, -0.0213289500000000, 0.0149104900000000 ] - [ 0.0080364100000000, -0.0207524700000000, 0.0148197900000000 ] - [ 0.0078851700000000, -0.0213062500000000, 0.0148085000000000 ] - [ 0.0081700400000000, 0.0208430300000000, 0.0146604600000000 ] - [ 0.0081560100000000, 0.0206351600000000, 0.0148699000000000 ] - [ 0.0091272200000000, 0.0201533000000000, 0.0176544200000000 ] - [ 0.0080033400000000, 0.0206150100000000, 0.0146720400000000 ] - [ 0.0016434700000000, -0.0066290500000000, 0.0015157300000000 ] - [ 0.0021283200000000, -0.0075796800000000, 0.0012648000000000 ] - [ 0.0017921500000000, -0.0069612000000000, 0.0018205700000000 ] - [ 0.0017809200000000, -0.0071302300000000, 0.0018307600000000 ] - [ 0.0042039800000000, -0.0062441000000000, -0.0038420400000000 ] - [ 0.0040312100000000, -0.0066436200000000, -0.0038251000000000 ] - [ 0.0042887500000000, -0.0063831900000000, -0.0041069200000000 ] - [ 0.0040482300000000, -0.0065598200000000, -0.0040543000000000 ] - [ -0.0102594300000000, 0.0207598700000000, 0.0014453900000000 ] - [ -0.0120374300000000, 0.0184229500000000, 0.0021579700000000 ] - [ -0.0118637800000000, 0.0195566400000000, 0.0019529700000000 ] - [ -0.0119279400000000, 0.0186533900000000, 0.0021177700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0024284300000000, 0.0796644500000000, -0.0091569100000000 ] - [ 0.0054286300000000, -0.0010383500000000, -0.0018394900000000 ] - [ 0.0053524200000000, -0.0001834000000000, -0.0013937800000000 ] - [ 0.0053782900000000, -0.0007712800000000, -0.0019673900000000 ] - [ -0.0055880200000000, 0.0017008500000000, -0.0016070900000000 ] - [ -0.0054100500000000, 0.0000344400000000, -0.0017980700000000 ] - [ -0.0057942300000000, 0.0017001500000000, -0.0027277200000000 ] - [ -0.0054405300000000, 0.0000342100000000, -0.0018575900000000 ] - [ 0.0065701600000000, 0.0001745900000000, -0.0011153100000000 ] - [ 0.0050344800000000, 0.0007181100000000, -0.0018965000000000 ] - [ 0.0053964400000000, 0.0004992700000000, -0.0020230400000000 ] - [ 0.0052225100000000, 0.0004730200000000, -0.0019014900000000 ] - [ -0.0048352900000000, -0.0004246800000000, -0.0019428500000000 ] - [ -0.0054235400000000, -0.0006330400000000, -0.0016279500000000 ] - [ -0.0042155700000000, -0.0006330300000000, -0.0017887200000000 ] - [ -0.0056048100000000, -0.0004237500000000, -0.0023327500000000 ] - [ 0.0250838500000000, -0.0033309000000000, -0.0170050400000000 ] - [ 0.0275866400000000, -0.0037666300000000, -0.0161142100000000 ] - [ 0.0274961200000000, -0.0031824500000000, -0.0157417200000000 ] - [ 0.0276777600000000, -0.0032966600000000, -0.0162321700000000 ] - [ -0.0276327400000000, -0.0031735200000000, -0.0163350900000000 ] - [ -0.0275504800000000, -0.0033210700000000, -0.0161504000000000 ] - [ -0.0277818900000000, -0.0031207900000000, -0.0160669600000000 ] - [ -0.0275452000000000, -0.0033156200000000, -0.0161691700000000 ] - [ -0.0281163900000000, 0.0034966900000000, -0.0187786700000000 ] - [ -0.0277149600000000, 0.0027704700000000, -0.0161667300000000 ] - [ -0.0280160100000000, 0.0035475100000000, -0.0152219400000000 ] - [ -0.0276939600000000, 0.0029445700000000, -0.0161746000000000 ] - [ 0.0278353500000000, 0.0038535500000000, -0.0159346900000000 ] - [ 0.0276379100000000, 0.0029240700000000, -0.0161131400000000 ] - [ 0.0276869300000000, 0.0032437400000000, -0.0161946100000000 ] - [ 0.0276770600000000, 0.0031735600000000, -0.0162238200000000 ] - [ 0.0082458600000000, 0.0039340900000000, 0.0085664400000000 ] - [ -0.0056196800000000, -0.0011048300000000, 0.0030868300000000 ] - [ -0.0059709500000000, 0.0001075300000000, 0.0024690300000000 ] - [ -0.0054162200000000, -0.0006953700000000, 0.0033245600000000 ] - [ 0.0055530000000000, 0.0001737500000000, 0.0034662300000000 ] - [ 0.0052703800000000, -0.0009343200000000, 0.0034316400000000 ] - [ 0.0054060200000000, -0.0001045300000000, 0.0028475700000000 ] - [ 0.0052617200000000, -0.0005416300000000, 0.0026230100000000 ] - [ -0.0081604700000000, -0.0015379700000000, 0.0027405600000000 ] - [ -0.0052735800000000, -0.0006690700000000, 0.0031666900000000 ] - [ -0.0050576300000000, 0.0010562600000000, 0.0030301700000000 ] - [ -0.0051775200000000, -0.0001618100000000, 0.0034972600000000 ] - [ 0.0058544300000000, -0.0006823700000000, 0.0002084200000000 ] - [ 0.0053748100000000, -0.0005068600000000, 0.0035072200000000 ] - [ 0.0057392900000000, 0.0045966100000000, 0.0182840200000000 ] - [ 0.0053458500000000, -0.0005060600000000, 0.0029882100000000 ] - [ -0.0115621800000000, -0.0188872100000000, 0.0022322700000000 ] - [ -0.0113482500000000, -0.0188470300000000, 0.0022639600000000 ] - [ -0.0118521300000000, -0.0191356500000000, 0.0019468700000000 ] - [ -0.0120174800000000, -0.0187752000000000, 0.0019335800000000 ] - [ 0.0104856500000000, -0.0211573100000000, 0.0047399000000000 ] - [ 0.0119416900000000, -0.0185071600000000, 0.0021422500000000 ] - [ 0.0115266800000000, -0.0202039500000000, -0.0000094700000000 ] - [ 0.0119937300000000, -0.0185273200000000, 0.0022479000000000 ] - [ -0.0015075700000000, 0.0071952800000000, 0.0012360900000000 ] - [ -0.0018761300000000, 0.0072383900000000, 0.0017693200000000 ] - [ -0.0018589600000000, 0.0067564800000000, 0.0019040000000000 ] - [ -0.0019375000000000, 0.0072144500000000, 0.0015305000000000 ] - [ -0.0030425300000000, -0.0077248000000000, 0.0002109000000000 ] - [ -0.0016640500000000, -0.0068247700000000, 0.0019153300000000 ] - [ -0.0016064500000000, -0.0073638800000000, 0.0024357600000000 ] - [ -0.0016809900000000, -0.0068683600000000, 0.0017971100000000 ] - [ -0.0081309100000000, 0.0198252800000000, 0.0157596300000000 ] - [ -0.0078814600000000, 0.0215561400000000, 0.0148409800000000 ] - [ -0.0084225300000000, 0.0204982900000000, 0.0149483600000000 ] - [ -0.0079294000000000, 0.0212540400000000, 0.0148859600000000 ] - [ -0.0123610400000000, -0.0200777900000000, 0.0142038800000000 ] - [ -0.0077345600000000, -0.0205466600000000, 0.0150851100000000 ] - [ -0.0079227500000000, -0.0211204600000000, 0.0150759000000000 ] - [ -0.0079956500000000, -0.0207465400000000, 0.0148183300000000 ] - [ 0.0083287900000000, -0.0447901800000000, -0.0166866000000000 ] - [ -0.0039714200000000, -0.0062615000000000, -0.0037913000000000 ] - [ -0.0034313200000000, -0.0067897500000000, -0.0035130500000000 ] - [ -0.0039633300000000, -0.0063050700000000, -0.0038771500000000 ] - [ 0.0118692200000000, 0.0188106100000000, 0.0020042000000000 ] - [ 0.0118077800000000, 0.0193411300000000, 0.0017156000000000 ] - [ 0.0119175300000000, 0.0188455000000000, 0.0021005600000000 ] - [ 0.0118409000000000, 0.0190522600000000, 0.0021738500000000 ] - [ -0.0042646400000000, 0.0066653800000000, -0.0040141500000000 ] - [ -0.0043488000000000, 0.0066865500000000, -0.0038510600000000 ] - [ -0.0042168500000000, 0.0063399600000000, -0.0038497700000000 ] - [ -0.0041665500000000, 0.0065630800000000, -0.0039059000000000 ] - [ -0.0100208900000000, -0.0360395800000000, 0.0110541200000000 ] - [ 0.0018236300000000, 0.0073117400000000, 0.0016843000000000 ] - [ 0.0014510700000000, 0.0068996400000000, 0.0017438500000000 ] - [ 0.0018381000000000, 0.0072438500000000, 0.0014337500000000 ] - [ 0.0046793600000000, 0.0062156600000000, -0.0037470400000000 ] - [ 0.0040735600000000, 0.0067109000000000, -0.0039296000000000 ] - [ 0.0057893500000000, 0.0058147600000000, -0.0061808100000000 ] - [ 0.0039901000000000, 0.0066611100000000, -0.0038783800000000 ] - [ 0.0078976000000000, -0.0214261400000000, 0.0147689700000000 ] - [ 0.0081121000000000, -0.0207150300000000, 0.0149336300000000 ] - [ 0.0079791700000000, -0.0212908200000000, 0.0150266200000000 ] - [ 0.0081338500000000, -0.0207359300000000, 0.0150358200000000 ] - [ 0.0078442500000000, 0.0211917600000000, 0.0151838500000000 ] - [ 0.0078579800000000, 0.0214044800000000, 0.0149771400000000 ] - [ 0.0069104300000000, 0.0218811400000000, 0.0122000800000000 ] - [ 0.0080245200000000, 0.0214225200000000, 0.0151682000000000 ] - [ 0.0019157400000000, -0.0074458200000000, 0.0019348400000000 ] - [ 0.0014314600000000, -0.0064933300000000, 0.0021927600000000 ] - [ 0.0017724800000000, -0.0071225500000000, 0.0016320300000000 ] - [ 0.0017809600000000, -0.0069405100000000, 0.0016267600000000 ] - [ 0.0039384600000000, -0.0067283100000000, -0.0039307900000000 ] - [ 0.0041118400000000, -0.0063276400000000, -0.0039461400000000 ] - [ 0.0038486800000000, -0.0066064200000000, -0.0036699100000000 ] - [ 0.0040891200000000, -0.0064279000000000, -0.0037207100000000 ] - [ -0.0134609600000000, 0.0171869300000000, 0.0025627000000000 ] - [ -0.0116832600000000, 0.0195253200000000, 0.0018477000000000 ] - [ -0.0118561400000000, 0.0183902000000000, 0.0020503300000000 ] - [ -0.0117937600000000, 0.0192962800000000, 0.0018880400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0044820900000000, 0.0063970300000000, -0.0638479700000000 ] - [ 0.0055274900000000, -0.0004676100000000, -0.0022618500000000 ] - [ 0.0049221200000000, -0.0009222900000000, 0.0010771300000000 ] - [ 0.0052406600000000, -0.0003447500000000, -0.0016360600000000 ] - [ -0.0044249200000000, -0.0004177400000000, -0.0016437700000000 ] - [ -0.0052754300000000, 0.0004535000000000, -0.0018549100000000 ] - [ -0.0057250900000000, 0.0007023000000000, -0.0016436200000000 ] - [ -0.0053575500000000, 0.0005127300000000, -0.0018544900000000 ] - [ 0.0054001500000000, 0.0011904000000000, -0.0025758100000000 ] - [ 0.0053638900000000, 0.0004145600000000, -0.0022869200000000 ] - [ 0.0054198300000000, 0.0002884600000000, -0.0016526100000000 ] - [ 0.0054422700000000, 0.0004093800000000, -0.0016362700000000 ] - [ -0.0063458900000000, 0.0000217000000000, -0.0016420700000000 ] - [ -0.0056616900000000, -0.0005215800000000, -0.0017693900000000 ] - [ -0.0050551500000000, -0.0006853500000000, -0.0017690200000000 ] - [ -0.0052256700000000, -0.0003707900000000, -0.0016429400000000 ] - [ 0.0263721100000000, -0.0035626900000000, -0.0172084600000000 ] - [ 0.0276746000000000, -0.0031321000000000, -0.0162941900000000 ] - [ 0.0281334900000000, -0.0033067400000000, -0.0156728400000000 ] - [ 0.0276146900000000, -0.0032472500000000, -0.0161006400000000 ] - [ -0.0275652700000000, -0.0032027300000000, -0.0159967800000000 ] - [ -0.0276471400000000, -0.0032469600000000, -0.0161681600000000 ] - [ -0.0277343200000000, -0.0032964900000000, -0.0161844100000000 ] - [ -0.0276192400000000, -0.0031705800000000, -0.0161728200000000 ] - [ -0.0281694100000000, 0.0041768200000000, -0.0150633500000000 ] - [ -0.0277172200000000, 0.0031029700000000, -0.0161490400000000 ] - [ -0.0261216400000000, 0.0004906900000000, -0.0149907500000000 ] - [ -0.0273207700000000, 0.0036505700000000, -0.0160856500000000 ] - [ 0.0278632800000000, 0.0024700200000000, -0.0166642400000000 ] - [ 0.0276917900000000, 0.0033876900000000, -0.0163042000000000 ] - [ 0.0275426500000000, 0.0033242500000000, -0.0160115400000000 ] - [ 0.0275806600000000, 0.0032176600000000, -0.0161115600000000 ] - [ -0.0099847000000000, -0.0025217100000000, 0.0009468900000000 ] - [ -0.0056010100000000, -0.0003126000000000, 0.0025348500000000 ] - [ -0.0041876900000000, -0.0004688800000000, 0.0041169400000000 ] - [ -0.0050328100000000, -0.0001274300000000, 0.0036966500000000 ] - [ 0.0049463300000000, -0.0003750200000000, 0.0036467900000000 ] - [ 0.0052035800000000, -0.0001309800000000, 0.0033819700000000 ] - [ 0.0053447400000000, -0.0003973100000000, 0.0035120000000000 ] - [ 0.0052731000000000, -0.0002304400000000, 0.0035835300000000 ] - [ -0.0057058500000000, 0.0054918500000000, -0.0010425100000000 ] - [ -0.0052437300000000, -0.0000724800000000, 0.0024426900000000 ] - [ -0.0055042400000000, -0.0006597500000000, 0.0040132000000000 ] - [ -0.0053339500000000, 0.0006587700000000, 0.0037004500000000 ] - [ 0.0136701200000000, 0.0159876200000000, 0.0076216500000000 ] - [ 0.0058814300000000, -0.0000341100000000, 0.0037791100000000 ] - [ 0.0039971600000000, -0.0030889600000000, 0.0109793500000000 ] - [ 0.0050915200000000, 0.0005236100000000, 0.0033545700000000 ] - [ -0.0120021300000000, -0.0196255200000000, 0.0022474900000000 ] - [ -0.0116465500000000, -0.0189145100000000, 0.0023318100000000 ] - [ -0.0118008500000000, -0.0189035600000000, 0.0019168100000000 ] - [ -0.0118757700000000, -0.0191291200000000, 0.0017366500000000 ] - [ 0.0030233100000000, -0.0246631000000000, 0.0393087200000000 ] - [ 0.0117269500000000, -0.0187973200000000, 0.0020075200000000 ] - [ 0.0120569300000000, -0.0192948200000000, 0.0004296900000000 ] - [ 0.0118991300000000, -0.0191358000000000, 0.0018843700000000 ] - [ -0.0016618600000000, 0.0066095600000000, 0.0028748900000000 ] - [ -0.0015774500000000, 0.0068788900000000, 0.0021757100000000 ] - [ -0.0018300100000000, 0.0072690700000000, 0.0011232800000000 ] - [ -0.0018400300000000, 0.0070540300000000, 0.0014520000000000 ] - [ -0.0018902300000000, -0.0062429100000000, 0.0031741300000000 ] - [ -0.0017718000000000, -0.0071109000000000, 0.0020499100000000 ] - [ -0.0020556700000000, -0.0072027600000000, 0.0010883100000000 ] - [ -0.0018604600000000, -0.0070914300000000, 0.0014416200000000 ] - [ 0.0088427300000000, 0.0190026600000000, 0.0251349400000000 ] - [ -0.0080314300000000, 0.0210829700000000, 0.0150852200000000 ] - [ -0.0079492000000000, 0.0216426800000000, 0.0146381500000000 ] - [ -0.0080046900000000, 0.0209393800000000, 0.0148360700000000 ] - [ -0.0071209100000000, -0.0212386600000000, 0.0150741500000000 ] - [ -0.0078077700000000, -0.0209078600000000, 0.0151913800000000 ] - [ -0.0081415700000000, -0.0209153800000000, 0.0148155600000000 ] - [ -0.0080615100000000, -0.0210933100000000, 0.0147447300000000 ] - [ -0.0055356900000000, 0.0038838000000000, -0.0011735600000000 ] - [ -0.0040047900000000, -0.0063690300000000, -0.0036462200000000 ] - [ -0.0048761300000000, -0.0063473300000000, -0.0046134200000000 ] - [ -0.0042297900000000, -0.0066080000000000, -0.0040034600000000 ] - [ 0.0119588200000000, 0.0187901400000000, 0.0020804700000000 ] - [ 0.0120388200000000, 0.0188438700000000, 0.0021337900000000 ] - [ 0.0118210000000000, 0.0191137800000000, 0.0018663800000000 ] - [ 0.0118333700000000, 0.0190012800000000, 0.0018397900000000 ] - [ -0.0057508400000000, 0.0046060400000000, -0.0031340100000000 ] - [ -0.0042017500000000, 0.0065915800000000, -0.0037199300000000 ] - [ -0.0038854400000000, 0.0066938300000000, -0.0040187600000000 ] - [ -0.0040040300000000, 0.0064207500000000, -0.0039849500000000 ] - [ -0.0026249200000000, -0.0075218000000000, 0.0077520000000000 ] - [ 0.0018128000000000, 0.0070420800000000, 0.0016025200000000 ] - [ 0.0005133000000000, 0.0048275300000000, -0.0018360800000000 ] - [ 0.0017523100000000, 0.0070446200000000, 0.0017038200000000 ] - [ 0.0017419200000000, 0.0052465900000000, -0.0042426000000000 ] - [ 0.0038910400000000, 0.0064926000000000, -0.0039349500000000 ] - [ 0.0047497300000000, 0.0066580000000000, -0.0047609600000000 ] - [ 0.0041525700000000, 0.0064497400000000, -0.0039182900000000 ] - [ 0.0080311400000000, -0.0209119100000000, 0.0148309500000000 ] - [ 0.0079882100000000, -0.0210608900000000, 0.0148653900000000 ] - [ 0.0080480600000000, -0.0210344800000000, 0.0149021300000000 ] - [ 0.0079737100000000, -0.0210989700000000, 0.0148867900000000 ] - [ 0.0081683400000000, 0.0185440100000000, 0.0145558600000000 ] - [ 0.0075235600000000, 0.0211877700000000, 0.0145168500000000 ] - [ 0.0078074600000000, 0.0214698500000000, 0.0144268900000000 ] - [ 0.0081827900000000, 0.0209440500000000, 0.0150257100000000 ] - [ 0.0016184200000000, -0.0068373000000000, 0.0015434300000000 ] - [ 0.0018406100000000, -0.0072503000000000, 0.0015323800000000 ] - [ 0.0018045200000000, -0.0070683700000000, 0.0017011400000000 ] - [ 0.0017827100000000, -0.0070285800000000, 0.0017815000000000 ] - [ 0.0039280200000000, -0.0060475900000000, -0.0040884700000000 ] - [ 0.0040453300000000, -0.0064488000000000, -0.0038959000000000 ] - [ 0.0041193100000000, -0.0065630600000000, -0.0038771600000000 ] - [ 0.0040873700000000, -0.0065106300000000, -0.0039645400000000 ] - [ -0.0111619800000000, 0.0190024600000000, 0.0023122700000000 ] - [ -0.0118064400000000, 0.0190034000000000, 0.0021362400000000 ] - [ -0.0119652200000000, 0.0191956600000000, 0.0016651400000000 ] - [ -0.0119067500000000, 0.0188840500000000, 0.0019397900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0058871900000000, -0.0065463600000000, 0.0628443900000000 ] - [ 0.0052113300000000, -0.0003890000000000, -0.0015112300000000 ] - [ 0.0058165300000000, 0.0000615300000000, -0.0048265600000000 ] - [ 0.0054982500000000, -0.0005105600000000, -0.0021376100000000 ] - [ -0.0063107800000000, 0.0012672300000000, -0.0021305300000000 ] - [ -0.0054595100000000, 0.0003982800000000, -0.0019184200000000 ] - [ -0.0050114400000000, 0.0001471000000000, -0.0021301400000000 ] - [ -0.0053771300000000, 0.0003393200000000, -0.0019185100000000 ] - [ 0.0053406500000000, -0.0003443000000000, -0.0011966700000000 ] - [ 0.0053748600000000, 0.0004378300000000, -0.0014857100000000 ] - [ 0.0053184900000000, 0.0005635800000000, -0.0021213700000000 ] - [ 0.0052968500000000, 0.0004420700000000, -0.0021374300000000 ] - [ -0.0043884100000000, -0.0008782200000000, -0.0021319300000000 ] - [ -0.0050716600000000, -0.0003339500000000, -0.0020042100000000 ] - [ -0.0056809800000000, -0.0001705000000000, -0.0020037000000000 ] - [ -0.0055063900000000, -0.0004856000000000, -0.0021322700000000 ] - [ 0.0288753900000000, -0.0029070200000000, -0.0151536800000000 ] - [ 0.0275693900000000, -0.0033368100000000, -0.0160671600000000 ] - [ 0.0271136300000000, -0.0031664200000000, -0.0166868100000000 ] - [ 0.0276270700000000, -0.0032245800000000, -0.0162602700000000 ] - [ -0.0276769500000000, -0.0032697900000000, -0.0163645200000000 ] - [ -0.0275932000000000, -0.0032230700000000, -0.0161903000000000 ] - [ -0.0275075500000000, -0.0031768400000000, -0.0161749100000000 ] - [ -0.0276237700000000, -0.0033031000000000, -0.0161869000000000 ] - [ -0.0270755600000000, 0.0023005900000000, -0.0172935300000000 ] - [ -0.0275228800000000, 0.0033656700000000, -0.0162119800000000 ] - [ -0.0291226600000000, 0.0059869100000000, -0.0173780400000000 ] - [ -0.0279229500000000, 0.0028224100000000, -0.0162708600000000 ] - [ 0.0273757900000000, 0.0040044300000000, -0.0156945500000000 ] - [ 0.0275483500000000, 0.0030819600000000, -0.0160576700000000 ] - [ 0.0276991000000000, 0.0031451200000000, -0.0163488800000000 ] - [ 0.0276628200000000, 0.0032539000000000, -0.0162484300000000 ] - [ -0.0005818400000000, 0.0019449500000000, 0.0056685900000000 ] - [ -0.0049709000000000, -0.0002631400000000, 0.0040573500000000 ] - [ -0.0063868100000000, -0.0001036500000000, 0.0024800100000000 ] - [ -0.0055403700000000, -0.0004432100000000, 0.0028961700000000 ] - [ 0.0056277300000000, -0.0001960100000000, 0.0029457900000000 ] - [ 0.0053692000000000, -0.0004394800000000, 0.0032112700000000 ] - [ 0.0052277400000000, -0.0001748400000000, 0.0030807700000000 ] - [ 0.0053011100000000, -0.0003418800000000, 0.0030082000000000 ] - [ -0.0048897300000000, -0.0049244000000000, 0.0076633200000000 ] - [ -0.0053329700000000, 0.0006439800000000, 0.0041489100000000 ] - [ -0.0050696000000000, 0.0012275300000000, 0.0025807900000000 ] - [ -0.0052376000000000, -0.0000846700000000, 0.0028940300000000 ] - [ -0.0030707700000000, -0.0153934400000000, -0.0010976500000000 ] - [ 0.0046873400000000, 0.0006032400000000, 0.0028172900000000 ] - [ 0.0065460400000000, 0.0035616300000000, -0.0043978300000000 ] - [ 0.0054799500000000, 0.0000560800000000, 0.0032355000000000 ] - [ -0.0117177200000000, -0.0183188200000000, 0.0017583200000000 ] - [ -0.0120760000000000, -0.0190366700000000, 0.0016809500000000 ] - [ -0.0119214300000000, -0.0190465600000000, 0.0020828100000000 ] - [ -0.0118453100000000, -0.0188186100000000, 0.0022625400000000 ] - [ 0.0208689700000000, -0.0135031200000000, -0.0375729100000000 ] - [ 0.0119910500000000, -0.0191551900000000, 0.0020290900000000 ] - [ 0.0116746400000000, -0.0186540600000000, 0.0035897900000000 ] - [ 0.0118220300000000, -0.0188158800000000, 0.0021089200000000 ] - [ -0.0018973900000000, 0.0074626000000000, 0.0005705100000000 ] - [ -0.0019888900000000, 0.0071915300000000, 0.0012731600000000 ] - [ -0.0017363500000000, 0.0068093000000000, 0.0023195300000000 ] - [ -0.0017280300000000, 0.0070350900000000, 0.0019922200000000 ] - [ -0.0016688900000000, -0.0078284800000000, 0.0002760100000000 ] - [ -0.0017886400000000, -0.0069610300000000, 0.0014021900000000 ] - [ -0.0015057200000000, -0.0068677400000000, 0.0023617300000000 ] - [ -0.0017057100000000, -0.0069847800000000, 0.0020084400000000 ] - [ -0.0246633400000000, 0.0230473700000000, 0.0046445500000000 ] - [ -0.0080150600000000, 0.0209543600000000, 0.0147427100000000 ] - [ -0.0080756500000000, 0.0203972400000000, 0.0152023200000000 ] - [ -0.0080066200000000, 0.0210977500000000, 0.0150065200000000 ] - [ -0.0089054200000000, -0.0207990900000000, 0.0147637600000000 ] - [ -0.0082113100000000, -0.0211278100000000, 0.0146508600000000 ] - [ -0.0078681700000000, -0.0211243500000000, 0.0150285700000000 ] - [ -0.0079628200000000, -0.0209460300000000, 0.0150925900000000 ] - [ -0.0025379000000000, -0.0169483100000000, -0.0067278600000000 ] - [ -0.0041230900000000, -0.0066339500000000, -0.0041348400000000 ] - [ -0.0032602800000000, -0.0066336100000000, -0.0031657000000000 ] - [ -0.0039116000000000, -0.0063618900000000, -0.0037724700000000 ] - [ 0.0117647800000000, 0.0191597800000000, 0.0019219300000000 ] - [ 0.0116826900000000, 0.0191062500000000, 0.0018695200000000 ] - [ 0.0118988800000000, 0.0188360700000000, 0.0021432600000000 ] - [ 0.0118889000000000, 0.0189488400000000, 0.0021573100000000 ] - [ -0.0023865300000000, 0.0083664600000000, -0.0046446400000000 ] - [ -0.0039327200000000, 0.0063825100000000, -0.0040554600000000 ] - [ -0.0042548800000000, 0.0062754200000000, -0.0037562300000000 ] - [ -0.0041325600000000, 0.0065599300000000, -0.0037907700000000 ] - [ 0.0061023000000000, 0.0213345100000000, -0.0042591800000000 ] - [ 0.0017615400000000, 0.0070644700000000, 0.0018370000000000 ] - [ 0.0030399200000000, 0.0092322600000000, 0.0052511400000000 ] - [ 0.0018105500000000, 0.0070238100000000, 0.0017430600000000 ] - [ 0.0063967600000000, 0.0077281800000000, -0.0035267900000000 ] - [ 0.0042551000000000, 0.0064738400000000, -0.0038366500000000 ] - [ 0.0033921200000000, 0.0063150900000000, -0.0030067200000000 ] - [ 0.0039870300000000, 0.0065251900000000, -0.0038552000000000 ] - [ 0.0079840700000000, -0.0211273000000000, 0.0150125900000000 ] - [ 0.0080213500000000, -0.0209791600000000, 0.0149787200000000 ] - [ 0.0079642600000000, -0.0210043400000000, 0.0149441800000000 ] - [ 0.0080446000000000, -0.0209404500000000, 0.0149553700000000 ] - [ 0.0078483100000000, 0.0234960500000000, 0.0152890600000000 ] - [ 0.0084898300000000, 0.0208539600000000, 0.0153301000000000 ] - [ 0.0082266000000000, 0.0205692600000000, 0.0154271800000000 ] - [ 0.0078414400000000, 0.0210902200000000, 0.0148181300000000 ] - [ 0.0019451900000000, -0.0072409200000000, 0.0019051200000000 ] - [ 0.0017246300000000, -0.0068248600000000, 0.0019192500000000 ] - [ 0.0017627500000000, -0.0070141400000000, 0.0017464500000000 ] - [ 0.0017807900000000, -0.0070418800000000, 0.0016695600000000 ] - [ 0.0042119000000000, -0.0069233000000000, -0.0036839700000000 ] - [ 0.0040980600000000, -0.0065210300000000, -0.0038769200000000 ] - [ 0.0040184400000000, -0.0064227300000000, -0.0038978000000000 ] - [ 0.0040521700000000, -0.0064680100000000, -0.0038090800000000 ] - [ -0.0125622400000000, 0.0189457500000000, 0.0016848400000000 ] - [ -0.0119124700000000, 0.0189458800000000, 0.0018656900000000 ] - [ -0.0117545900000000, 0.0187535800000000, 0.0023371300000000 ] - [ -0.0118166600000000, 0.0190670100000000, 0.0020563800000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0061389000000000, 0.0021065200000000, -0.0031317400000000 ] - [ 0.0053172100000000, -0.0003942100000000, -0.0018317300000000 ] - [ 0.0054193800000000, -0.0003014100000000, -0.0013798500000000 ] - [ 0.0053673900000000, -0.0004847500000000, -0.0018920100000000 ] - [ -0.0058715700000000, 0.0009271400000000, -0.0013407200000000 ] - [ -0.0052547800000000, 0.0005213800000000, -0.0017902100000000 ] - [ -0.0055963400000000, 0.0008171400000000, -0.0033851300000000 ] - [ -0.0053827100000000, 0.0004981200000000, -0.0021850400000000 ] - [ 0.0056364000000000, 0.0004417200000000, -0.0018138400000000 ] - [ 0.0070477300000000, 0.0006383600000000, -0.0016376600000000 ] - [ 0.0053543500000000, 0.0004831600000000, -0.0019259700000000 ] - [ 0.0052842200000000, 0.0004928700000000, -0.0019636800000000 ] - [ -0.0051697800000000, -0.0004402100000000, -0.0019423500000000 ] - [ -0.0053944700000000, -0.0003570200000000, -0.0018581000000000 ] - [ -0.0048725400000000, -0.0005878100000000, -0.0017716900000000 ] - [ -0.0053692800000000, -0.0003532200000000, -0.0018873700000000 ] - [ -0.0036247600000000, -0.0038994700000000, -0.0196645200000000 ] - [ 0.0270775700000000, -0.0032153300000000, -0.0159523400000000 ] - [ 0.0275821300000000, -0.0032584500000000, -0.0160888000000000 ] - [ 0.0276367600000000, -0.0032239600000000, -0.0162042900000000 ] - [ -0.0275591400000000, -0.0032494100000000, -0.0161991000000000 ] - [ -0.0275616700000000, -0.0032259200000000, -0.0162151200000000 ] - [ -0.0275625700000000, -0.0032643900000000, -0.0161599400000000 ] - [ -0.0275588700000000, -0.0032079400000000, -0.0161558100000000 ] - [ -0.0277048500000000, 0.0034057200000000, -0.0162027600000000 ] - [ -0.0277089400000000, 0.0030994800000000, -0.0162220700000000 ] - [ -0.0277061700000000, 0.0033258500000000, -0.0161375900000000 ] - [ -0.0277142000000000, 0.0030885500000000, -0.0161371200000000 ] - [ 0.0277431100000000, 0.0032242800000000, -0.0161627700000000 ] - [ 0.0276815300000000, 0.0032395700000000, -0.0161744100000000 ] - [ 0.0276745200000000, 0.0032242000000000, -0.0161662800000000 ] - [ 0.0276381300000000, 0.0032379100000000, -0.0161890700000000 ] - [ -0.0086711800000000, -0.0032004300000000, 0.0056367400000000 ] - [ -0.0083528700000000, 0.0026734500000000, 0.0061382200000000 ] - [ -0.0053233700000000, 0.0000348200000000, 0.0030663300000000 ] - [ -0.0052960800000000, -0.0005267400000000, 0.0030672800000000 ] - [ 0.0056169700000000, -0.0004283200000000, 0.0033822500000000 ] - [ 0.0053741800000000, -0.0002809100000000, 0.0033647200000000 ] - [ 0.0056610200000000, -0.0002718300000000, 0.0028339300000000 ] - [ 0.0053527500000000, -0.0002438600000000, 0.0031606800000000 ] - [ -0.0049675100000000, 0.0007620200000000, 0.0030993100000000 ] - [ -0.0049257200000000, -0.0002748800000000, 0.0032088600000000 ] - [ -0.0051877000000000, 0.0004514000000000, 0.0032869800000000 ] - [ -0.0051923800000000, 0.0002000700000000, 0.0033903200000000 ] - [ 0.0064068200000000, 0.0004348700000000, 0.0016493100000000 ] - [ 0.0050102500000000, 0.0003040800000000, 0.0033265700000000 ] - [ 0.0032081100000000, 0.0002392000000000, 0.0120605000000000 ] - [ 0.0050979600000000, 0.0002785900000000, 0.0031267200000000 ] - [ -0.0119333800000000, -0.0190850200000000, 0.0020081100000000 ] - [ -0.0116641000000000, -0.0190147300000000, 0.0021326200000000 ] - [ -0.0118659100000000, -0.0190262100000000, 0.0019889700000000 ] - [ -0.0118878400000000, -0.0189256400000000, 0.0019656500000000 ] - [ 0.0119503800000000, -0.0191136600000000, 0.0020336200000000 ] - [ 0.0119188500000000, -0.0189737200000000, 0.0020357100000000 ] - [ 0.0119550500000000, -0.0193783000000000, 0.0008374500000000 ] - [ 0.0119184200000000, -0.0189367400000000, 0.0020621300000000 ] - [ -0.0018169300000000, 0.0069684000000000, 0.0017617000000000 ] - [ -0.0018639000000000, 0.0071257000000000, 0.0017681200000000 ] - [ -0.0018144800000000, 0.0070028600000000, 0.0017332100000000 ] - [ -0.0018729400000000, 0.0071254200000000, 0.0016282700000000 ] - [ -0.0016814300000000, -0.0068553700000000, 0.0014124200000000 ] - [ -0.0017637500000000, -0.0073439000000000, 0.0013959100000000 ] - [ -0.0017354700000000, -0.0071752800000000, 0.0019297500000000 ] - [ -0.0018062700000000, -0.0068761900000000, 0.0017554600000000 ] - [ -0.0080424600000000, 0.0207149100000000, 0.0151678900000000 ] - [ -0.0080500900000000, 0.0211535300000000, 0.0148893500000000 ] - [ -0.0081187000000000, 0.0208850800000000, 0.0148699200000000 ] - [ -0.0079990000000000, 0.0210603000000000, 0.0149106900000000 ] - [ -0.0074498300000000, -0.0196420900000000, 0.0144409200000000 ] - [ -0.0024441100000000, -0.0153773400000000, 0.0090037300000000 ] - [ -0.0079651000000000, -0.0211083300000000, 0.0149489900000000 ] - [ -0.0080198500000000, -0.0208729400000000, 0.0149724500000000 ] - [ -0.0031655900000000, -0.0066520800000000, -0.0037808700000000 ] - [ -0.0033670400000000, -0.0070663100000000, -0.0038932000000000 ] - [ -0.0038838500000000, -0.0066061500000000, -0.0039495700000000 ] - [ -0.0039461300000000, -0.0064261800000000, -0.0038772000000000 ] - [ 0.0117600500000000, 0.0192314000000000, 0.0019592200000000 ] - [ 0.0118239800000000, 0.0189790000000000, 0.0019686900000000 ] - [ 0.0118329600000000, 0.0189709500000000, 0.0021448100000000 ] - [ 0.0118391600000000, 0.0189469400000000, 0.0020282300000000 ] - [ -0.0042947800000000, 0.0062890300000000, -0.0038920100000000 ] - [ -0.0044752100000000, 0.0066396300000000, -0.0039318000000000 ] - [ -0.0041710300000000, 0.0064551500000000, -0.0038801700000000 ] - [ -0.0041531600000000, 0.0064905900000000, -0.0038913100000000 ] - [ 0.0227704800000000, 0.0062978300000000, 0.0066142300000000 ] - [ 0.0018593000000000, 0.0070731600000000, 0.0017933800000000 ] - [ 0.0017719800000000, 0.0070065200000000, 0.0019285300000000 ] - [ 0.0018421900000000, 0.0070574200000000, 0.0016607700000000 ] - [ 0.0026587400000000, 0.0061418500000000, -0.0018322600000000 ] - [ 0.0042695400000000, 0.0064551000000000, -0.0039099400000000 ] - [ 0.0048199900000000, 0.0063594900000000, -0.0046021900000000 ] - [ 0.0041634600000000, 0.0064827800000000, -0.0037949600000000 ] - [ 0.0081092300000000, -0.0211269000000000, 0.0148971500000000 ] - [ 0.0079703900000000, -0.0210374600000000, 0.0149024000000000 ] - [ 0.0078706200000000, -0.0211065400000000, 0.0151539600000000 ] - [ 0.0079651300000000, -0.0210354000000000, 0.0149579200000000 ] - [ 0.0083575100000000, 0.0207926300000000, 0.0147542300000000 ] - [ 0.0080731500000000, 0.0209895100000000, 0.0149268600000000 ] - [ 0.0080810700000000, 0.0215062500000000, 0.0141010600000000 ] - [ 0.0080918600000000, 0.0209640000000000, 0.0149746900000000 ] - [ 0.0020279100000000, -0.0069938600000000, 0.0018556200000000 ] - [ 0.0016487300000000, -0.0070472300000000, 0.0018084600000000 ] - [ 0.0017324700000000, -0.0070193500000000, 0.0015868600000000 ] - [ 0.0017792800000000, -0.0070498400000000, 0.0016800800000000 ] - [ 0.0038533200000000, -0.0064908500000000, -0.0038781200000000 ] - [ 0.0040029100000000, -0.0065077200000000, -0.0038940400000000 ] - [ 0.0038509600000000, -0.0065130300000000, -0.0038158400000000 ] - [ 0.0039940600000000, -0.0065209900000000, -0.0038440000000000 ] - [ -0.0051697100000000, 0.0127512400000000, -0.0025066900000000 ] - [ -0.0112044100000000, 0.0178084300000000, 0.0016172700000000 ] - [ -0.0118812800000000, 0.0186675500000000, 0.0021898000000000 ] - [ -0.0118532900000000, 0.0190527000000000, 0.0019872500000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0046083500000000, -0.0029623700000000, -0.0006260400000000 ] - [ 0.0054221700000000, -0.0004636300000000, -0.0019362900000000 ] - [ 0.0053219200000000, -0.0005512100000000, -0.0023966000000000 ] - [ 0.0053716300000000, -0.0003725400000000, -0.0018770800000000 ] - [ -0.0048683600000000, -0.0000634600000000, -0.0024313200000000 ] - [ -0.0054815900000000, 0.0003308600000000, -0.0019777000000000 ] - [ -0.0051345600000000, 0.0000292400000000, -0.0003810900000000 ] - [ -0.0053530200000000, 0.0003554900000000, -0.0015811800000000 ] - [ 0.0051016100000000, 0.0004102400000000, -0.0019529500000000 ] - [ 0.0036768000000000, 0.0002052000000000, -0.0021250800000000 ] - [ 0.0053844800000000, 0.0003711000000000, -0.0018426100000000 ] - [ 0.0054548900000000, 0.0003605500000000, -0.0018052900000000 ] - [ -0.0055664100000000, -0.0004176600000000, -0.0018275000000000 ] - [ -0.0053416900000000, -0.0004996000000000, -0.0019094600000000 ] - [ -0.0058692800000000, -0.0002652200000000, -0.0019946300000000 ] - [ -0.0053663800000000, -0.0005040800000000, -0.0018792700000000 ] - [ 0.0579072000000000, -0.0026626800000000, -0.0135458200000000 ] - [ 0.0281667300000000, -0.0032488200000000, -0.0164089000000000 ] - [ 0.0276543100000000, -0.0032155700000000, -0.0162710500000000 ] - [ 0.0276019900000000, -0.0032489200000000, -0.0161541500000000 ] - [ -0.0276841300000000, -0.0032162500000000, -0.0161636200000000 ] - [ -0.0276785900000000, -0.0032365200000000, -0.0161436700000000 ] - [ -0.0276780900000000, -0.0032124000000000, -0.0161955900000000 ] - [ -0.0276815000000000, -0.0032711300000000, -0.0162006900000000 ] - [ -0.0275300200000000, 0.0030668600000000, -0.0161552900000000 ] - [ -0.0275214700000000, 0.0033666700000000, -0.0161380400000000 ] - [ -0.0275344500000000, 0.0031490500000000, -0.0162214700000000 ] - [ -0.0275300400000000, 0.0033908200000000, -0.0162105600000000 ] - [ 0.0274993900000000, 0.0032563900000000, -0.0161867500000000 ] - [ 0.0275536400000000, 0.0032365700000000, -0.0161834700000000 ] - [ 0.0275614500000000, 0.0032403000000000, -0.0161922800000000 ] - [ 0.0275996700000000, 0.0032310900000000, -0.0161681700000000 ] - [ -0.0018946000000000, 0.0026388300000000, 0.0009462300000000 ] - [ -0.0022148400000000, -0.0032677100000000, 0.0004411700000000 ] - [ -0.0052441900000000, -0.0006001200000000, 0.0035286900000000 ] - [ -0.0052788000000000, -0.0000472800000000, 0.0035253500000000 ] - [ 0.0049484200000000, -0.0001410000000000, 0.0032109500000000 ] - [ 0.0051955500000000, -0.0002855500000000, 0.0032326200000000 ] - [ 0.0049066800000000, -0.0003052300000000, 0.0037682500000000 ] - [ 0.0052219800000000, -0.0003359800000000, 0.0034338900000000 ] - [ -0.0056015100000000, -0.0001985900000000, 0.0035049700000000 ] - [ -0.0056513600000000, 0.0008449900000000, 0.0033864800000000 ] - [ -0.0053898600000000, 0.0001263300000000, 0.0033082400000000 ] - [ -0.0053842000000000, 0.0003837500000000, 0.0032045100000000 ] - [ 0.0042113300000000, 0.0001456900000000, 0.0049391400000000 ] - [ 0.0055573900000000, 0.0002585900000000, 0.0032791400000000 ] - [ 0.0073921000000000, 0.0003360400000000, -0.0054879600000000 ] - [ 0.0054805200000000, 0.0003059600000000, 0.0034690200000000 ] - [ -0.0117842100000000, -0.0188513300000000, 0.0020333500000000 ] - [ -0.0120648600000000, -0.0189247200000000, 0.0019171200000000 ] - [ -0.0118560400000000, -0.0189176000000000, 0.0020024900000000 ] - [ -0.0118304500000000, -0.0190163200000000, 0.0020208300000000 ] - [ 0.0117757700000000, -0.0188292600000000, 0.0019520400000000 ] - [ 0.0117974000000000, -0.0189685900000000, 0.0020265000000000 ] - [ 0.0117707700000000, -0.0185579900000000, 0.0031939500000000 ] - [ 0.0118000100000000, -0.0190057400000000, 0.0019253800000000 ] - [ -0.0017446700000000, 0.0070968600000000, 0.0016840700000000 ] - [ -0.0016996500000000, 0.0069350500000000, 0.0016804100000000 ] - [ -0.0017600900000000, 0.0071116100000000, 0.0016993700000000 ] - [ -0.0017044300000000, 0.0070022900000000, 0.0018032500000000 ] - [ -0.0018808900000000, -0.0072141400000000, 0.0020311300000000 ] - [ -0.0017933600000000, -0.0067246800000000, 0.0020570100000000 ] - [ -0.0018273000000000, -0.0068952800000000, 0.0015203700000000 ] - [ -0.0017618500000000, -0.0072083500000000, 0.0016934600000000 ] - [ -0.0079690400000000, 0.0213179500000000, 0.0146746400000000 ] - [ -0.0080167600000000, 0.0208709700000000, 0.0149310100000000 ] - [ -0.0079077500000000, 0.0211397400000000, 0.0149757700000000 ] - [ -0.0080133700000000, 0.0209614800000000, 0.0149377300000000 ] - [ -0.0085702500000000, -0.0223951300000000, 0.0154015700000000 ] - [ -0.0136287500000000, -0.0268365000000000, 0.0209338000000000 ] - [ -0.0080423400000000, -0.0209192600000000, 0.0148985300000000 ] - [ -0.0080099700000000, -0.0211495600000000, 0.0148662600000000 ] - [ -0.0049723300000000, -0.0063087200000000, -0.0039856200000000 ] - [ -0.0047487600000000, -0.0059616000000000, -0.0038837800000000 ] - [ -0.0042497300000000, -0.0063747400000000, -0.0038137800000000 ] - [ -0.0041882500000000, -0.0065400600000000, -0.0038884500000000 ] - [ 0.0119640700000000, 0.0187108300000000, 0.0020394100000000 ] - [ 0.0118997600000000, 0.0189648000000000, 0.0020423400000000 ] - [ 0.0118834000000000, 0.0189714100000000, 0.0018684400000000 ] - [ 0.0118809100000000, 0.0189985400000000, 0.0019656800000000 ] - [ -0.0038368900000000, 0.0066865700000000, -0.0038742900000000 ] - [ -0.0036492700000000, 0.0063342800000000, -0.0038330900000000 ] - [ -0.0039615700000000, 0.0065120500000000, -0.0038817400000000 ] - [ -0.0039703300000000, 0.0064972300000000, -0.0038737200000000 ] - [ -0.0181118400000000, 0.0078162700000000, -0.0025972400000000 ] - [ 0.0017214600000000, 0.0070555000000000, 0.0016366800000000 ] - [ 0.0017839500000000, 0.0070786500000000, 0.0015295500000000 ] - [ 0.0017180200000000, 0.0070111700000000, 0.0017792300000000 ] - [ 0.0054366500000000, 0.0068184400000000, -0.0058134000000000 ] - [ 0.0038748200000000, 0.0065073700000000, -0.0038502300000000 ] - [ 0.0033005100000000, 0.0066068100000000, -0.0031552400000000 ] - [ 0.0039606000000000, 0.0064990200000000, -0.0039700900000000 ] - [ 0.0078998500000000, -0.0209007600000000, 0.0149452100000000 ] - [ 0.0080311600000000, -0.0209896000000000, 0.0149442600000000 ] - [ 0.0081451600000000, -0.0209168900000000, 0.0146945700000000 ] - [ 0.0080635800000000, -0.0209863600000000, 0.0148858300000000 ] - [ 0.0076559800000000, 0.0212246600000000, 0.0150792000000000 ] - [ 0.0079288400000000, 0.0210463500000000, 0.0149197500000000 ] - [ 0.0079836800000000, 0.0205087900000000, 0.0157357700000000 ] - [ 0.0079605000000000, 0.0210563200000000, 0.0148587000000000 ] - [ 0.0015124200000000, -0.0070862600000000, 0.0015955500000000 ] - [ 0.0019162600000000, -0.0070337400000000, 0.0016398700000000 ] - [ 0.0018363300000000, -0.0070672900000000, 0.0018576800000000 ] - [ 0.0017817300000000, -0.0070177200000000, 0.0017700500000000 ] - [ 0.0042879600000000, -0.0064681100000000, -0.0038843100000000 ] - [ 0.0041382700000000, -0.0064536100000000, -0.0038686800000000 ] - [ 0.0042652200000000, -0.0065053900000000, -0.0039566500000000 ] - [ 0.0041233300000000, -0.0064874900000000, -0.0039270300000000 ] - [ -0.0186389400000000, 0.0254267900000000, 0.0065869500000000 ] - [ -0.0125135100000000, 0.0201366100000000, 0.0023942100000000 ] - [ -0.0118412200000000, 0.0192677500000000, 0.0018190400000000 ] - [ -0.0118709600000000, 0.0188935800000000, 0.0020022700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0059806700000000, -0.0003235300000000, -0.0022116700000000 ] - [ 0.0051494200000000, 0.0001028200000000, -0.0017796200000000 ] - [ 0.0054131300000000, -0.0004784000000000, -0.0019539500000000 ] - [ 0.0053460700000000, -0.0003668400000000, -0.0018969800000000 ] - [ -0.0053837800000000, 0.0001755200000000, -0.0028222100000000 ] - [ -0.0051692300000000, 0.0008944000000000, -0.0017494900000000 ] - [ -0.0055593400000000, 0.0001188300000000, 0.0008629600000000 ] - [ -0.0053682200000000, 0.0007190700000000, -0.0023035200000000 ] - [ 0.0049686600000000, 0.0007411500000000, -0.0020362600000000 ] - [ 0.0078981700000000, -0.0001888000000000, -0.0011157500000000 ] - [ 0.0053050500000000, 0.0004899500000000, -0.0018670700000000 ] - [ 0.0053607300000000, 0.0004176700000000, -0.0019733900000000 ] - [ -0.0054459400000000, -0.0004871100000000, -0.0018515800000000 ] - [ -0.0053658400000000, -0.0003380600000000, -0.0018958500000000 ] - [ -0.0052366600000000, -0.0005418000000000, -0.0019456900000000 ] - [ -0.0053697100000000, -0.0003462800000000, -0.0018190600000000 ] - [ 0.0275337500000000, -0.0337309900000000, -0.0145435600000000 ] - [ 0.0276324400000000, -0.0024557600000000, -0.0162182000000000 ] - [ 0.0275972700000000, -0.0032254900000000, -0.0161577600000000 ] - [ 0.0276321800000000, -0.0031740800000000, -0.0161798900000000 ] - [ -0.0276494800000000, -0.0031982500000000, -0.0161145200000000 ] - [ -0.0275915100000000, -0.0032050200000000, -0.0162699900000000 ] - [ -0.0276271600000000, -0.0032071900000000, -0.0161989900000000 ] - [ -0.0276057100000000, -0.0032003300000000, -0.0161536400000000 ] - [ -0.0275314900000000, 0.0032296800000000, -0.0160878400000000 ] - [ -0.0277674000000000, 0.0032072100000000, -0.0162951100000000 ] - [ -0.0274505200000000, 0.0032310200000000, -0.0162561800000000 ] - [ -0.0277561400000000, 0.0032088300000000, -0.0161047100000000 ] - [ 0.0276344200000000, 0.0031545500000000, -0.0161699500000000 ] - [ 0.0276155800000000, 0.0033210500000000, -0.0161792700000000 ] - [ 0.0276301800000000, 0.0032102600000000, -0.0161718000000000 ] - [ 0.0276184200000000, 0.0032618000000000, -0.0161789500000000 ] - [ -0.0018108600000000, 0.0059986300000000, 0.0006210600000000 ] - [ -0.0077206400000000, 0.0059473100000000, 0.0060784200000000 ] - [ -0.0054067100000000, -0.0005312000000000, 0.0037670800000000 ] - [ -0.0051740500000000, -0.0004771900000000, 0.0029344000000000 ] - [ 0.0053460700000000, -0.0012526900000000, 0.0032313500000000 ] - [ 0.0052863400000000, 0.0001173700000000, 0.0033461600000000 ] - [ 0.0052753800000000, -0.0009411000000000, 0.0030562900000000 ] - [ 0.0052917800000000, 0.0000024400000000, 0.0033563900000000 ] - [ -0.0055986700000000, 0.0002826900000000, 0.0031111900000000 ] - [ -0.0048241500000000, -0.0000203800000000, 0.0034840500000000 ] - [ -0.0053419900000000, 0.0003052400000000, 0.0033741200000000 ] - [ -0.0052196500000000, 0.0002656500000000, 0.0032541700000000 ] - [ 0.0057453400000000, -0.0004972100000000, 0.0031465500000000 ] - [ 0.0052382400000000, 0.0005927600000000, 0.0033053800000000 ] - [ 0.0055371000000000, 0.0007122500000000, 0.0040548000000000 ] - [ 0.0052666000000000, 0.0005127500000000, 0.0032165200000000 ] - [ -0.0118024700000000, -0.0190680400000000, 0.0019804500000000 ] - [ -0.0117552800000000, -0.0189002600000000, 0.0021212400000000 ] - [ -0.0118557800000000, -0.0190039100000000, 0.0019797400000000 ] - [ -0.0118572000000000, -0.0189629000000000, 0.0020040700000000 ] - [ 0.0118631700000000, -0.0186674500000000, 0.0018674500000000 ] - [ 0.0118473900000000, -0.0192385200000000, 0.0018979800000000 ] - [ 0.0119102500000000, -0.0187677000000000, 0.0023118700000000 ] - [ 0.0118509500000000, -0.0191416400000000, 0.0020102400000000 ] - [ -0.0017207500000000, 0.0069948000000000, 0.0018006300000000 ] - [ -0.0018425500000000, 0.0070960700000000, 0.0016512900000000 ] - [ -0.0017645700000000, 0.0070228500000000, 0.0016893700000000 ] - [ -0.0018265500000000, 0.0070887000000000, 0.0017213100000000 ] - [ -0.0018769700000000, -0.0074278600000000, 0.0023265900000000 ] - [ -0.0018820100000000, -0.0076490600000000, 0.0010785200000000 ] - [ -0.0017964300000000, -0.0068915300000000, 0.0013035300000000 ] - [ -0.0018747500000000, -0.0068890700000000, 0.0017889400000000 ] - [ -0.0080246700000000, 0.0210738100000000, 0.0149031200000000 ] - [ -0.0080882500000000, 0.0209393500000000, 0.0149060400000000 ] - [ -0.0079818000000000, 0.0210349200000000, 0.0149188800000000 ] - [ -0.0080075000000000, 0.0210155500000000, 0.0149380300000000 ] - [ -0.0082847800000000, -0.0230967200000000, 0.0151644000000000 ] - [ 0.0021340500000000, -0.0079327600000000, 0.0054030600000000 ] - [ -0.0079516300000000, -0.0210888200000000, 0.0148397500000000 ] - [ -0.0080418900000000, -0.0208442600000000, 0.0150136500000000 ] - [ -0.0047118800000000, -0.0068948000000000, -0.0036762000000000 ] - [ -0.0037991800000000, -0.0067437700000000, -0.0041080300000000 ] - [ -0.0041245800000000, -0.0064406100000000, -0.0039326600000000 ] - [ -0.0040080500000000, -0.0064865600000000, -0.0038365200000000 ] - [ 0.0116322900000000, 0.0194585700000000, 0.0017436700000000 ] - [ 0.0118758600000000, 0.0188057200000000, 0.0020953400000000 ] - [ 0.0117963900000000, 0.0191856200000000, 0.0020801300000000 ] - [ 0.0118799200000000, 0.0188650200000000, 0.0020206300000000 ] - [ -0.0040321200000000, 0.0066054100000000, -0.0037908000000000 ] - [ -0.0045793800000000, 0.0067035400000000, -0.0040336600000000 ] - [ -0.0040530100000000, 0.0064616900000000, -0.0038999700000000 ] - [ -0.0041043400000000, 0.0064936200000000, -0.0038753800000000 ] - [ 0.0016664200000000, 0.0045186400000000, 0.0016416600000000 ] - [ 0.0018035000000000, 0.0067834600000000, 0.0018294300000000 ] - [ 0.0017715300000000, 0.0071265700000000, 0.0017083300000000 ] - [ 0.0017642300000000, 0.0069753800000000, 0.0017364500000000 ] - [ 0.0038400300000000, 0.0059208200000000, -0.0038125900000000 ] - [ 0.0041715800000000, 0.0062277600000000, -0.0039639800000000 ] - [ 0.0039040300000000, 0.0066070100000000, -0.0042349500000000 ] - [ 0.0041114200000000, 0.0063817800000000, -0.0038507300000000 ] - [ 0.0081052700000000, -0.0206133800000000, 0.0149350600000000 ] - [ 0.0079242900000000, -0.0212282600000000, 0.0148745700000000 ] - [ 0.0083550100000000, -0.0206036400000000, 0.0147352700000000 ] - [ 0.0079058200000000, -0.0211978500000000, 0.0149299900000000 ] - [ 0.0079514900000000, 0.0212814400000000, 0.0149399000000000 ] - [ 0.0080531600000000, 0.0208476000000000, 0.0149568100000000 ] - [ 0.0078481400000000, 0.0213392400000000, 0.0145315400000000 ] - [ 0.0080651700000000, 0.0208429600000000, 0.0149425800000000 ] - [ 0.0014271500000000, -0.0067564500000000, 0.0019676500000000 ] - [ 0.0018261200000000, -0.0072016500000000, 0.0016632200000000 ] - [ 0.0017419500000000, -0.0068582500000000, 0.0017779000000000 ] - [ 0.0017998200000000, -0.0071130000000000, 0.0016979400000000 ] - [ 0.0041127000000000, -0.0063209600000000, -0.0038819800000000 ] - [ 0.0040478600000000, -0.0065850400000000, -0.0038920600000000 ] - [ 0.0040751800000000, -0.0063648700000000, -0.0038465500000000 ] - [ 0.0040459300000000, -0.0065596900000000, -0.0039006900000000 ] - [ -0.0243016700000000, 0.0305472300000000, 0.0088574900000000 ] - [ -0.0117255700000000, 0.0170893400000000, 0.0018570900000000 ] - [ -0.0118773100000000, 0.0192360900000000, 0.0016734900000000 ] - [ -0.0118832800000000, 0.0189355000000000, 0.0020220500000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0047668200000000, -0.0005143300000000, -0.0015551600000000 ] - [ 0.0055878700000000, -0.0009583000000000, -0.0019879500000000 ] - [ 0.0053262000000000, -0.0003730800000000, -0.0018133000000000 ] - [ 0.0053926500000000, -0.0004899800000000, -0.0018733700000000 ] - [ -0.0053641100000000, 0.0006954100000000, -0.0009457100000000 ] - [ -0.0055654300000000, -0.0000393900000000, -0.0020175300000000 ] - [ -0.0051817000000000, 0.0007430700000000, -0.0046342800000000 ] - [ -0.0053678200000000, 0.0001356600000000, -0.0014732200000000 ] - [ 0.0057770300000000, 0.0001136100000000, -0.0017312800000000 ] - [ 0.0028427300000000, 0.0010370600000000, -0.0026487600000000 ] - [ 0.0054338100000000, 0.0003659600000000, -0.0019038700000000 ] - [ 0.0053771300000000, 0.0004372800000000, -0.0017973500000000 ] - [ -0.0052819600000000, -0.0003698000000000, -0.0019186800000000 ] - [ -0.0053704200000000, -0.0005151400000000, -0.0018730900000000 ] - [ -0.0054944200000000, -0.0003130700000000, -0.0018231900000000 ] - [ -0.0053658900000000, -0.0005071000000000, -0.0019503600000000 ] - [ 0.0287729000000000, 0.0271660700000000, -0.0185329800000000 ] - [ 0.0276032800000000, -0.0040090900000000, -0.0161383400000000 ] - [ 0.0276409900000000, -0.0032458400000000, -0.0162009300000000 ] - [ 0.0276086700000000, -0.0032969200000000, -0.0161784900000000 ] - [ -0.0275924000000000, -0.0032677900000000, -0.0162461600000000 ] - [ -0.0276498500000000, -0.0032598700000000, -0.0160891700000000 ] - [ -0.0276142400000000, -0.0032646100000000, -0.0161577600000000 ] - [ -0.0276353800000000, -0.0032725600000000, -0.0162035300000000 ] - [ -0.0277102300000000, 0.0032446200000000, -0.0162724200000000 ] - [ -0.0274709100000000, 0.0032599700000000, -0.0160651300000000 ] - [ -0.0277935500000000, 0.0032447400000000, -0.0161015400000000 ] - [ -0.0274906000000000, 0.0032630100000000, -0.0162479000000000 ] - [ 0.0276096400000000, 0.0033210300000000, -0.0161832700000000 ] - [ 0.0276250800000000, 0.0031530800000000, -0.0161783600000000 ] - [ 0.0276102400000000, 0.0032578500000000, -0.0161859100000000 ] - [ 0.0276228800000000, 0.0032086000000000, -0.0161779500000000 ] - [ -0.0088117900000000, -0.0065419000000000, 0.0060070500000000 ] - [ -0.0029209500000000, -0.0065529100000000, 0.0005610700000000 ] - [ -0.0051642300000000, -0.0000285500000000, 0.0028250200000000 ] - [ -0.0054012300000000, -0.0000972300000000, 0.0036573400000000 ] - [ 0.0052302300000000, 0.0006825800000000, 0.0033645400000000 ] - [ 0.0052866500000000, -0.0006843400000000, 0.0032515600000000 ] - [ 0.0052997500000000, 0.0003681600000000, 0.0035367300000000 ] - [ 0.0052827900000000, -0.0005754800000000, 0.0032348800000000 ] - [ -0.0049688500000000, 0.0002933300000000, 0.0034865600000000 ] - [ -0.0057462100000000, 0.0005832500000000, 0.0031159700000000 ] - [ -0.0052309700000000, 0.0002742100000000, 0.0032215100000000 ] - [ -0.0053518300000000, 0.0003090200000000, 0.0033418900000000 ] - [ 0.0048459200000000, 0.0010659400000000, 0.0034391500000000 ] - [ 0.0053269100000000, -0.0000245800000000, 0.0032958100000000 ] - [ 0.0050131000000000, -0.0001387700000000, 0.0025571800000000 ] - [ 0.0053046900000000, 0.0000646500000000, 0.0033743300000000 ] - [ -0.0119165600000000, -0.0188786500000000, 0.0020458300000000 ] - [ -0.0119662600000000, -0.0190477300000000, 0.0019168200000000 ] - [ -0.0118660900000000, -0.0189456000000000, 0.0020178800000000 ] - [ -0.0118650000000000, -0.0189812300000000, 0.0019914900000000 ] - [ 0.0118524800000000, -0.0192844100000000, 0.0021278100000000 ] - [ 0.0118708900000000, -0.0187099900000000, 0.0021412700000000 ] - [ 0.0118132000000000, -0.0191865000000000, 0.0016816500000000 ] - [ 0.0118704500000000, -0.0188042800000000, 0.0019840000000000 ] - [ -0.0018440100000000, 0.0070737000000000, 0.0016490200000000 ] - [ -0.0017247400000000, 0.0069739600000000, 0.0017976000000000 ] - [ -0.0018078400000000, 0.0070757900000000, 0.0017544400000000 ] - [ -0.0017493600000000, 0.0070248000000000, 0.0017191800000000 ] - [ -0.0016865200000000, -0.0066347200000000, 0.0011128200000000 ] - [ -0.0016790900000000, -0.0064316200000000, 0.0023610000000000 ] - [ -0.0017669100000000, -0.0071795900000000, 0.0021535100000000 ] - [ -0.0016930500000000, -0.0071834000000000, 0.0016633700000000 ] - [ -0.0079924000000000, 0.0209613900000000, 0.0149433300000000 ] - [ -0.0079584900000000, 0.0211015900000000, 0.0149235100000000 ] - [ -0.0080400000000000, 0.0210010400000000, 0.0149263900000000 ] - [ -0.0080040200000000, 0.0210220400000000, 0.0149097700000000 ] - [ -0.0077274600000000, -0.0189163100000000, 0.0146711200000000 ] - [ -0.0186191700000000, -0.0348566400000000, 0.0248136600000000 ] - [ -0.0080575500000000, -0.0209488000000000, 0.0150078700000000 ] - [ -0.0079803000000000, -0.0211877500000000, 0.0148287500000000 ] - [ -0.0034150100000000, -0.0060657400000000, -0.0040923300000000 ] - [ -0.0043087300000000, -0.0062754800000000, -0.0036666400000000 ] - [ -0.0040142400000000, -0.0065342400000000, -0.0038371200000000 ] - [ -0.0041312800000000, -0.0064781500000000, -0.0039329300000000 ] - [ 0.0120884500000000, 0.0184950800000000, 0.0022586000000000 ] - [ 0.0118453400000000, 0.0191461300000000, 0.0019113100000000 ] - [ 0.0119215800000000, 0.0187654800000000, 0.0019293300000000 ] - [ 0.0118406800000000, 0.0190862600000000, 0.0019777800000000 ] - [ -0.0041116500000000, 0.0063662200000000, -0.0039806900000000 ] - [ -0.0035634400000000, 0.0062733200000000, -0.0037382400000000 ] - [ -0.0040889700000000, 0.0065088400000000, -0.0038687500000000 ] - [ -0.0040325800000000, 0.0064904700000000, -0.0038951100000000 ] - [ 0.0018396700000000, 0.0095405400000000, 0.0017351900000000 ] - [ 0.0017719200000000, 0.0073236600000000, 0.0016141800000000 ] - [ 0.0017899200000000, 0.0069524400000000, 0.0017521100000000 ] - [ 0.0017986000000000, 0.0070946200000000, 0.0017106200000000 ] - [ 0.0043421400000000, 0.0070416800000000, -0.0038148200000000 ] - [ 0.0039750000000000, 0.0067406300000000, -0.0038029500000000 ] - [ 0.0042393500000000, 0.0063624700000000, -0.0035324700000000 ] - [ 0.0040257500000000, 0.0065961500000000, -0.0039179300000000 ] - [ 0.0079040600000000, -0.0214226000000000, 0.0149092700000000 ] - [ 0.0080837900000000, -0.0208076700000000, 0.0149709200000000 ] - [ 0.0076582400000000, -0.0214322700000000, 0.0151142200000000 ] - [ 0.0081146600000000, -0.0208363100000000, 0.0149152700000000 ] - [ 0.0080449800000000, 0.0207614600000000, 0.0149063600000000 ] - [ 0.0079559800000000, 0.0211946600000000, 0.0148895700000000 ] - [ 0.0081946800000000, 0.0207056700000000, 0.0152863600000000 ] - [ 0.0079726000000000, 0.0211919800000000, 0.0148948700000000 ] - [ 0.0021332800000000, -0.0073184900000000, 0.0014867700000000 ] - [ 0.0017361100000000, -0.0068736200000000, 0.0017919100000000 ] - [ 0.0018244300000000, -0.0072211000000000, 0.0016713000000000 ] - [ 0.0017632900000000, -0.0069539200000000, 0.0017540100000000 ] - [ 0.0040269700000000, -0.0066433800000000, -0.0038876300000000 ] - [ 0.0040935400000000, -0.0063805900000000, -0.0038778300000000 ] - [ 0.0040508400000000, -0.0066391900000000, -0.0039301000000000 ] - [ 0.0040841600000000, -0.0064348300000000, -0.0038728500000000 ] - [ 0.0001070700000000, 0.0081156500000000, -0.0045886200000000 ] - [ -0.0119811300000000, 0.0208351000000000, 0.0021414800000000 ] - [ -0.0118448100000000, 0.0187061500000000, 0.0023348800000000 ] - [ -0.0118404400000000, 0.0190182900000000, 0.0019749500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0058618600000000, 0.0004008700000000, -0.0029147800000000 ] - [ 0.0054473100000000, -0.0004924300000000, -0.0019962600000000 ] - [ 0.0053211400000000, -0.0008707200000000, -0.0013679200000000 ] - [ 0.0053487300000000, -0.0003742600000000, -0.0018000700000000 ] - [ -0.0036541000000000, -0.0021806700000000, -0.0007729400000000 ] - [ -0.0053682600000000, 0.0004395500000000, -0.0018490800000000 ] - [ -0.0060930000000000, 0.0013934200000000, -0.0006787300000000 ] - [ -0.0053768300000000, 0.0004297700000000, -0.0017844700000000 ] - [ 0.0052646500000000, 0.0004918100000000, -0.0020055000000000 ] - [ 0.0048753200000000, 0.0006678900000000, -0.0023656300000000 ] - [ 0.0053755000000000, 0.0003806100000000, -0.0018114600000000 ] - [ 0.0054485200000000, 0.0004100700000000, -0.0017108600000000 ] - [ -0.0056886600000000, -0.0002727600000000, -0.0016957100000000 ] - [ -0.0053583900000000, -0.0004565800000000, -0.0018689200000000 ] - [ -0.0051628500000000, -0.0005413000000000, -0.0018846100000000 ] - [ -0.0053453800000000, -0.0004375800000000, -0.0018727300000000 ] - [ 0.0244424700000000, -0.0012213100000000, -0.0573615800000000 ] - [ 0.0278499000000000, -0.0032728900000000, -0.0163798900000000 ] - [ 0.0277135300000000, -0.0032148500000000, -0.0156958500000000 ] - [ 0.0275952600000000, -0.0032375200000000, -0.0161345600000000 ] - [ -0.0276451700000000, -0.0032094800000000, -0.0161678000000000 ] - [ -0.0276406400000000, -0.0032544500000000, -0.0161613000000000 ] - [ -0.0275851700000000, -0.0033278800000000, -0.0161612900000000 ] - [ -0.0276018500000000, -0.0031715600000000, -0.0161666500000000 ] - [ -0.0276634100000000, 0.0033140500000000, -0.0161502500000000 ] - [ -0.0276590200000000, 0.0031621300000000, -0.0161711400000000 ] - [ -0.0275963100000000, 0.0031429200000000, -0.0161503700000000 ] - [ -0.0275784300000000, 0.0033544700000000, -0.0161686000000000 ] - [ 0.0276355000000000, 0.0032295100000000, -0.0162366500000000 ] - [ 0.0276265100000000, 0.0032365100000000, -0.0162015600000000 ] - [ 0.0276329400000000, 0.0032275800000000, -0.0161238100000000 ] - [ 0.0276105600000000, 0.0032356000000000, -0.0161541200000000 ] - [ -0.0035485700000000, 0.0016728900000000, 0.0017482600000000 ] - [ -0.0035214800000000, -0.0015626100000000, 0.0020460800000000 ] - [ -0.0055663000000000, -0.0007957400000000, 0.0036997000000000 ] - [ -0.0054247800000000, -0.0000455000000000, 0.0036001100000000 ] - [ 0.0054418800000000, -0.0000170000000000, 0.0036003500000000 ] - [ 0.0052910000000000, -0.0002856100000000, 0.0033370900000000 ] - [ 0.0051625700000000, -0.0003810300000000, 0.0032347200000000 ] - [ 0.0052800500000000, -0.0003022200000000, 0.0033561300000000 ] - [ -0.0053511400000000, 0.0003580600000000, 0.0028693100000000 ] - [ -0.0053905100000000, 0.0002188600000000, 0.0028923600000000 ] - [ -0.0052453000000000, 0.0001976400000000, 0.0035248500000000 ] - [ -0.0052363800000000, 0.0004060700000000, 0.0034999600000000 ] - [ -0.0040233400000000, -0.0006076800000000, 0.0056682800000000 ] - [ 0.0053454000000000, 0.0002703700000000, 0.0033624100000000 ] - [ 0.0071669600000000, 0.0004731000000000, 0.0070786300000000 ] - [ 0.0052894700000000, 0.0002963300000000, 0.0033482100000000 ] - [ -0.0118551900000000, -0.0189972400000000, 0.0020681500000000 ] - [ -0.0117296500000000, -0.0189498900000000, 0.0021706700000000 ] - [ -0.0118637500000000, -0.0189341200000000, 0.0019751300000000 ] - [ -0.0119286400000000, -0.0190185500000000, 0.0018891300000000 ] - [ 0.0124241900000000, -0.0186224000000000, 0.0022503500000000 ] - [ 0.0118238700000000, -0.0189587200000000, 0.0020427500000000 ] - [ 0.0117021400000000, -0.0192522600000000, 0.0014451000000000 ] - [ 0.0118713800000000, -0.0190038600000000, 0.0019659200000000 ] - [ -0.0017354900000000, 0.0071059300000000, 0.0019113100000000 ] - [ -0.0016908600000000, 0.0069223100000000, 0.0019312500000000 ] - [ -0.0018179500000000, 0.0070487300000000, 0.0016155300000000 ] - [ -0.0018282400000000, 0.0070782400000000, 0.0015895100000000 ] - [ -0.0018906600000000, -0.0064623700000000, 0.0023197300000000 ] - [ -0.0018169500000000, -0.0068544100000000, 0.0021282300000000 ] - [ -0.0017121900000000, -0.0070105600000000, 0.0014300500000000 ] - [ -0.0017790800000000, -0.0070948800000000, 0.0015296700000000 ] - [ -0.0079643900000000, 0.0208858000000000, 0.0151298200000000 ] - [ -0.0080303200000000, 0.0210427000000000, 0.0149893300000000 ] - [ -0.0080117300000000, 0.0211222800000000, 0.0148028500000000 ] - [ -0.0080193300000000, 0.0209631600000000, 0.0148928800000000 ] - [ -0.0083085300000000, -0.0215624900000000, 0.0152510200000000 ] - [ -0.0140482900000000, -0.0284293100000000, 0.0185086900000000 ] - [ -0.0079902700000000, -0.0209340800000000, 0.0148795400000000 ] - [ -0.0079169600000000, -0.0211796900000000, 0.0148034300000000 ] - [ -0.0040996700000000, -0.0069125200000000, -0.0036730600000000 ] - [ -0.0040709800000000, -0.0063981000000000, -0.0038275100000000 ] - [ -0.0040646100000000, -0.0064157500000000, -0.0040111300000000 ] - [ -0.0040805000000000, -0.0065188000000000, -0.0039461700000000 ] - [ 0.0119367100000000, 0.0188772200000000, 0.0021463100000000 ] - [ 0.0118962900000000, 0.0189505700000000, 0.0020085200000000 ] - [ 0.0118725300000000, 0.0190343700000000, 0.0019313200000000 ] - [ 0.0118534900000000, 0.0189970700000000, 0.0019768100000000 ] - [ -0.0040684000000000, 0.0064887500000000, -0.0037777100000000 ] - [ -0.0039957300000000, 0.0064925500000000, -0.0037659800000000 ] - [ -0.0040511700000000, 0.0065251700000000, -0.0039324100000000 ] - [ -0.0040719000000000, 0.0064535400000000, -0.0039415300000000 ] - [ 0.0127643100000000, 0.0068445200000000, 0.0040730300000000 ] - [ 0.0017453800000000, 0.0070664700000000, 0.0016805300000000 ] - [ 0.0032501200000000, 0.0074759200000000, 0.0003948900000000 ] - [ 0.0017652500000000, 0.0070227700000000, 0.0017519200000000 ] - [ 0.0083691300000000, 0.0087004400000000, 0.0245767400000000 ] - [ 0.0040293300000000, 0.0064427800000000, -0.0039029200000000 ] - [ 0.0040661000000000, 0.0064242000000000, -0.0028826100000000 ] - [ 0.0040527300000000, 0.0064873200000000, -0.0039333700000000 ] - [ 0.0076876800000000, -0.0209589700000000, 0.0148085600000000 ] - [ 0.0080017400000000, -0.0210301200000000, 0.0148920700000000 ] - [ 0.0081189600000000, -0.0210011200000000, 0.0149127700000000 ] - [ 0.0080204300000000, -0.0210147400000000, 0.0149214800000000 ] - [ 0.0084518100000000, 0.0209221200000000, 0.0148862300000000 ] - [ 0.0079797900000000, 0.0210372100000000, 0.0148874900000000 ] - [ 0.0078378100000000, 0.0212546300000000, 0.0146638600000000 ] - [ 0.0080135000000000, 0.0210299700000000, 0.0149276900000000 ] - [ 0.0017754400000000, -0.0070781500000000, 0.0017122800000000 ] - [ 0.0018374500000000, -0.0070431200000000, 0.0016853600000000 ] - [ 0.0017546400000000, -0.0070786700000000, 0.0016780000000000 ] - [ 0.0017794600000000, -0.0070263000000000, 0.0017425300000000 ] - [ 0.0039822400000000, -0.0065515600000000, -0.0039597100000000 ] - [ 0.0040463200000000, -0.0064678700000000, -0.0038864000000000 ] - [ 0.0040981700000000, -0.0064768800000000, -0.0038434500000000 ] - [ 0.0040911000000000, -0.0064970500000000, -0.0039005900000000 ] - [ -0.0163636500000000, 0.0220705500000000, 0.0027076700000000 ] - [ -0.0122135100000000, 0.0196866900000000, 0.0021924000000000 ] - [ -0.0117359500000000, 0.0195249300000000, 0.0016184100000000 ] - [ -0.0118467100000000, 0.0188791700000000, 0.0019862700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0048880100000000, -0.0012516800000000, -0.0008675400000000 ] - [ 0.0052918300000000, -0.0003643400000000, -0.0017752100000000 ] - [ 0.0054153000000000, 0.0000023100000000, -0.0023896200000000 ] - [ 0.0053894600000000, -0.0004813900000000, -0.0019675500000000 ] - [ -0.0070659600000000, 0.0030196300000000, -0.0030127800000000 ] - [ -0.0053675700000000, 0.0004130300000000, -0.0019189000000000 ] - [ -0.0046598700000000, -0.0005194800000000, -0.0030742900000000 ] - [ -0.0053589200000000, 0.0004233500000000, -0.0019826400000000 ] - [ 0.0054724500000000, 0.0003619800000000, -0.0017650300000000 ] - [ 0.0058582100000000, 0.0001826100000000, -0.0014056800000000 ] - [ 0.0053637700000000, 0.0004715100000000, -0.0019566500000000 ] - [ 0.0052917700000000, 0.0004421100000000, -0.0020552400000000 ] - [ -0.0050553500000000, -0.0005808500000000, -0.0020704600000000 ] - [ -0.0053758900000000, -0.0003997500000000, -0.0019009200000000 ] - [ -0.0055682600000000, -0.0003166100000000, -0.0018840200000000 ] - [ -0.0053894000000000, -0.0004182800000000, -0.0018958300000000 ] - [ 0.0305502500000000, -0.0052452000000000, 0.0266701400000000 ] - [ 0.0273935300000000, -0.0031954400000000, -0.0159783100000000 ] - [ 0.0275313900000000, -0.0032563600000000, -0.0166465400000000 ] - [ 0.0276456800000000, -0.0032343900000000, -0.0162210800000000 ] - [ -0.0275988900000000, -0.0032584900000000, -0.0161897200000000 ] - [ -0.0276025200000000, -0.0032120700000000, -0.0161944400000000 ] - [ -0.0276578800000000, -0.0031451400000000, -0.0161938400000000 ] - [ -0.0276407100000000, -0.0033009800000000, -0.0161885400000000 ] - [ -0.0275797200000000, 0.0031585100000000, -0.0162052200000000 ] - [ -0.0275808300000000, 0.0033049100000000, -0.0161854000000000 ] - [ -0.0276447900000000, 0.0033258800000000, -0.0162056000000000 ] - [ -0.0276651500000000, 0.0031229600000000, -0.0161823200000000 ] - [ 0.0276081400000000, 0.0032435700000000, -0.0161170100000000 ] - [ 0.0276139100000000, 0.0032356300000000, -0.0161554600000000 ] - [ 0.0276081100000000, 0.0032397900000000, -0.0162306500000000 ] - [ 0.0276313400000000, 0.0032339100000000, -0.0162005800000000 ] - [ -0.0070034900000000, -0.0022217800000000, 0.0048356800000000 ] - [ -0.0070264800000000, 0.0009810900000000, 0.0045435100000000 ] - [ -0.0050115200000000, 0.0002164500000000, 0.0029055100000000 ] - [ -0.0051526100000000, -0.0005221100000000, 0.0030011700000000 ] - [ 0.0051297400000000, -0.0005479800000000, 0.0029995800000000 ] - [ 0.0052805600000000, -0.0002821400000000, 0.0032614700000000 ] - [ 0.0054086800000000, -0.0001948800000000, 0.0033637100000000 ] - [ 0.0052934800000000, -0.0002714800000000, 0.0032411700000000 ] - [ -0.0052210800000000, 0.0002112300000000, 0.0037236300000000 ] - [ -0.0051867000000000, 0.0003503100000000, 0.0036993200000000 ] - [ -0.0053291600000000, 0.0003727200000000, 0.0030785700000000 ] - [ -0.0053371800000000, 0.0001745000000000, 0.0031028000000000 ] - [ 0.0145197800000000, 0.0011808500000000, 0.0008790100000000 ] - [ 0.0052261000000000, 0.0002956100000000, 0.0032411400000000 ] - [ 0.0034779900000000, 0.0001059500000000, -0.0004403600000000 ] - [ 0.0052849900000000, 0.0002796100000000, 0.0032494500000000 ] - [ -0.0118640400000000, -0.0189513700000000, 0.0019539600000000 ] - [ -0.0119891500000000, -0.0190021100000000, 0.0018662800000000 ] - [ -0.0118582000000000, -0.0190160200000000, 0.0020262700000000 ] - [ -0.0117938700000000, -0.0189314800000000, 0.0021023300000000 ] - [ 0.0113169400000000, -0.0193151500000000, 0.0017611700000000 ] - [ 0.0118931500000000, -0.0189923500000000, 0.0019962900000000 ] - [ 0.0120161000000000, -0.0187071600000000, 0.0025516100000000 ] - [ 0.0118498200000000, -0.0189457900000000, 0.0020287900000000 ] - [ -0.0018274600000000, 0.0069659900000000, 0.0015451100000000 ] - [ -0.0018718700000000, 0.0071424200000000, 0.0015271100000000 ] - [ -0.0017523700000000, 0.0070421000000000, 0.0018306200000000 ] - [ -0.0017461700000000, 0.0070286800000000, 0.0018523700000000 ] - [ -0.0016752100000000, -0.0076009300000000, 0.0011449900000000 ] - [ -0.0017475100000000, -0.0072195300000000, 0.0013332400000000 ] - [ -0.0018488900000000, -0.0070578300000000, 0.0020199600000000 ] - [ -0.0017878900000000, -0.0069808200000000, 0.0019238500000000 ] - [ -0.0080464200000000, 0.0211550100000000, 0.0147220200000000 ] - [ -0.0080141000000000, 0.0209979100000000, 0.0148460300000000 ] - [ -0.0080061100000000, 0.0209212800000000, 0.0150408200000000 ] - [ -0.0079925300000000, 0.0210736500000000, 0.0149550900000000 ] - [ -0.0077068300000000, -0.0204857700000000, 0.0145946400000000 ] - [ -0.0020659900000000, -0.0137055600000000, 0.0113244700000000 ] - [ -0.0080183300000000, -0.0211040500000000, 0.0149679300000000 ] - [ -0.0081038900000000, -0.0208615500000000, 0.0150376000000000 ] - [ -0.0040453200000000, -0.0060600600000000, -0.0040960400000000 ] - [ -0.0040615800000000, -0.0066008500000000, -0.0039499300000000 ] - [ -0.0040792300000000, -0.0065554100000000, -0.0037606100000000 ] - [ -0.0040627400000000, -0.0064484100000000, -0.0038242100000000 ] - [ 0.0117843900000000, 0.0190736100000000, 0.0018626200000000 ] - [ 0.0118266500000000, 0.0190012800000000, 0.0019993800000000 ] - [ 0.0118458500000000, 0.0189177500000000, 0.0020787800000000 ] - [ 0.0118680300000000, 0.0189559000000000, 0.0020213000000000 ] - [ -0.0040747700000000, 0.0064826600000000, -0.0039908900000000 ] - [ -0.0041396200000000, 0.0064845700000000, -0.0040022600000000 ] - [ -0.0040906500000000, 0.0064443800000000, -0.0038372600000000 ] - [ -0.0040643600000000, 0.0065274400000000, -0.0038301100000000 ] - [ -0.0090090200000000, 0.0072362000000000, -0.0006184700000000 ] - [ 0.0018284600000000, 0.0070385600000000, 0.0017637800000000 ] - [ 0.0003488600000000, 0.0066099300000000, 0.0030267500000000 ] - [ 0.0017966100000000, 0.0070449900000000, 0.0017000500000000 ] - [ -0.0001146600000000, 0.0042872200000000, -0.0341180700000000 ] - [ 0.0041163800000000, 0.0065220300000000, -0.0038638600000000 ] - [ 0.0040674600000000, 0.0065378100000000, -0.0048422800000000 ] - [ 0.0040854600000000, 0.0064877500000000, -0.0038364800000000 ] - [ 0.0083175800000000, -0.0210811700000000, 0.0150374200000000 ] - [ 0.0080055800000000, -0.0210101900000000, 0.0149561100000000 ] - [ 0.0078968400000000, -0.0210373800000000, 0.0149381200000000 ] - [ 0.0079987800000000, -0.0210234500000000, 0.0149249300000000 ] - [ 0.0075781700000000, 0.0211079200000000, 0.0149587000000000 ] - [ 0.0080285700000000, 0.0210073600000000, 0.0149602600000000 ] - [ 0.0081980600000000, 0.0207899800000000, 0.0151655800000000 ] - [ 0.0080171900000000, 0.0210077900000000, 0.0149136600000000 ] - [ 0.0017883700000000, -0.0070012600000000, 0.0017389800000000 ] - [ 0.0017276700000000, -0.0070313400000000, 0.0017703900000000 ] - [ 0.0018117300000000, -0.0070022300000000, 0.0017749700000000 ] - [ 0.0017837400000000, -0.0070410800000000, 0.0017147300000000 ] - [ 0.0041627000000000, -0.0064142400000000, -0.0038108000000000 ] - [ 0.0040971700000000, -0.0064994200000000, -0.0038827000000000 ] - [ 0.0040343400000000, -0.0065237000000000, -0.0039320200000000 ] - [ 0.0040451500000000, -0.0064909300000000, -0.0038721800000000 ] - [ -0.0074026900000000, 0.0158957100000000, 0.0012784600000000 ] - [ -0.0115080000000000, 0.0182718700000000, 0.0018108000000000 ] - [ -0.0119843800000000, 0.0184381500000000, 0.0023708700000000 ] - [ -0.0118764800000000, 0.0190715000000000, 0.0020105700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0160473300000000, -0.0139889000000000, -0.0065925300000000 ] - [ 0.0052923200000000, -0.0000882700000000, -0.0022027100000000 ] - [ 0.0050065700000000, 0.0002586300000000, -0.0007793700000000 ] - [ 0.0053887800000000, -0.0002984500000000, -0.0016297700000000 ] - [ -0.0034847800000000, 0.0000249000000000, -0.0005982300000000 ] - [ -0.0051539900000000, 0.0003674800000000, -0.0016913700000000 ] - [ -0.0061451000000000, -0.0001504400000000, -0.0102691000000000 ] - [ -0.0053450000000000, 0.0003354900000000, -0.0024830200000000 ] - [ 0.0119905200000000, -0.0024422100000000, -0.0022867100000000 ] - [ 0.0060892600000000, 0.0004400200000000, -0.0018424900000000 ] - [ 0.0052827800000000, 0.0006557100000000, -0.0021040700000000 ] - [ 0.0053669400000000, 0.0005364300000000, -0.0019330600000000 ] - [ -0.0052508500000000, -0.0004521900000000, -0.0018714100000000 ] - [ -0.0050321200000000, -0.0003072800000000, -0.0019435400000000 ] - [ -0.0051612400000000, -0.0004453200000000, -0.0018014300000000 ] - [ -0.0043408400000000, -0.0001627600000000, -0.0015471200000000 ] - [ 0.0242303300000000, 0.0002704100000000, -0.0144588600000000 ] - [ 0.0245477400000000, -0.0056413100000000, -0.0144250300000000 ] - [ 0.0275772000000000, -0.0033583900000000, -0.0164548000000000 ] - [ 0.0276090100000000, -0.0031255400000000, -0.0163151000000000 ] - [ -0.0272885000000000, -0.0032906100000000, -0.0163373600000000 ] - [ -0.0275312500000000, -0.0032288000000000, -0.0161864700000000 ] - [ -0.0272406000000000, -0.0032288800000000, -0.0160554300000000 ] - [ -0.0275520000000000, -0.0032455100000000, -0.0161693200000000 ] - [ -0.0264969700000000, 0.0036854100000000, -0.0068805300000000 ] - [ -0.0278900700000000, 0.0031890800000000, -0.0162403500000000 ] - [ -0.0297217100000000, 0.0035026800000000, -0.0180195500000000 ] - [ -0.0278124800000000, 0.0032222700000000, -0.0161753800000000 ] - [ 0.0279817400000000, 0.0027786700000000, -0.0162784000000000 ] - [ 0.0279383800000000, 0.0035560700000000, -0.0162404100000000 ] - [ 0.0277127600000000, 0.0031643800000000, -0.0161305800000000 ] - [ 0.0277181600000000, 0.0032896800000000, -0.0161377800000000 ] - [ -0.2145688000000000, -0.0139378600000000, 0.0033958400000000 ] - [ -0.0076272500000000, -0.0003356500000000, 0.0044969700000000 ] - [ -0.0042850100000000, -0.0004555900000000, 0.0039292600000000 ] - [ -0.0056739500000000, -0.0003398000000000, 0.0031719900000000 ] - [ 0.0060579700000000, 0.0004898300000000, 0.0032422500000000 ] - [ 0.0063843800000000, -0.0015450700000000, 0.0031153000000000 ] - [ 0.0063872300000000, 0.0007430800000000, 0.0042404800000000 ] - [ 0.0060626700000000, -0.0006667100000000, 0.0031028000000000 ] - [ -0.0015699300000000, 0.0013489500000000, 0.0026452300000000 ] - [ -0.0048550900000000, 0.0000511000000000, 0.0031473200000000 ] - [ -0.0048295300000000, 0.0004643500000000, 0.0035530100000000 ] - [ -0.0050446500000000, 0.0002493100000000, 0.0033114500000000 ] - [ 0.0012696800000000, -0.0028158200000000, 0.0031806100000000 ] - [ 0.0025420700000000, 0.0014393800000000, 0.0031541500000000 ] - [ 0.0012774200000000, -0.0022262200000000, 0.0052137300000000 ] - [ 0.0025480900000000, 0.0021681700000000, 0.0030624200000000 ] - [ -0.0126168900000000, -0.0189809500000000, 0.0021969100000000 ] - [ -0.0119164200000000, -0.0188304300000000, 0.0021694900000000 ] - [ -0.0119796100000000, -0.0189189400000000, 0.0020028200000000 ] - [ -0.0119135400000000, -0.0189319900000000, 0.0019936700000000 ] - [ 0.0131376300000000, -0.0154888500000000, 0.0044585300000000 ] - [ 0.0121813600000000, -0.0193596400000000, 0.0020444400000000 ] - [ 0.0123381900000000, -0.0170772000000000, 0.0000895400000000 ] - [ 0.0122769100000000, -0.0196257300000000, 0.0018067800000000 ] - [ -0.0023475200000000, 0.0069055000000000, 0.0020066500000000 ] - [ -0.0018687600000000, 0.0070696300000000, 0.0017478800000000 ] - [ -0.0019891700000000, 0.0071358200000000, 0.0017123100000000 ] - [ -0.0018518200000000, 0.0070751600000000, 0.0016897600000000 ] - [ 0.0154086900000000, -0.0068526000000000, 0.0121335500000000 ] - [ -0.0016351700000000, -0.0070282400000000, 0.0015122700000000 ] - [ -0.0029234500000000, -0.0065149100000000, 0.0009618500000000 ] - [ -0.0016969900000000, -0.0069761400000000, 0.0017557800000000 ] - [ -0.0117790400000000, 0.0208668900000000, 0.0152272200000000 ] - [ -0.0081304300000000, 0.0209473500000000, 0.0150169900000000 ] - [ -0.0082425200000000, 0.0206905800000000, 0.0146818600000000 ] - [ -0.0080976800000000, 0.0209804100000000, 0.0148867500000000 ] - [ 0.0256401700000000, -0.0523579000000000, -0.0044348500000000 ] - [ -0.0070324100000000, -0.0215699600000000, 0.0141803500000000 ] - [ -0.0081037200000000, -0.0213486000000000, 0.0150341200000000 ] - [ -0.0079620100000000, -0.0210247200000000, 0.0149976400000000 ] - [ 0.1023825600000000, 0.0110398300000000, 0.0190063100000000 ] - [ -0.0032746900000000, -0.0065963000000000, -0.0038171600000000 ] - [ -0.0030071400000000, -0.0066878000000000, -0.0051112200000000 ] - [ -0.0038140600000000, -0.0065124000000000, -0.0038943800000000 ] - [ 0.0117127000000000, 0.0190069100000000, 0.0019761200000000 ] - [ 0.0107481800000000, 0.0198018000000000, 0.0016713200000000 ] - [ 0.0117151600000000, 0.0188950400000000, 0.0019203200000000 ] - [ 0.0117845800000000, 0.0190287200000000, 0.0018744100000000 ] - [ -0.0061820900000000, 0.0060730700000000, -0.0042847200000000 ] - [ -0.0043038300000000, 0.0065240300000000, -0.0039128300000000 ] - [ -0.0045204600000000, 0.0063754100000000, -0.0039594700000000 ] - [ -0.0042191100000000, 0.0064714500000000, -0.0038993400000000 ] - [ 0.0028197100000000, 0.0097975100000000, 0.0002270400000000 ] - [ 0.0024664700000000, 0.0070772100000000, 0.0021412800000000 ] - [ 0.0026662600000000, 0.0076430000000000, 0.0019982800000000 ] - [ 0.0022527500000000, 0.0068193500000000, 0.0020159200000000 ] - [ 0.0058839400000000, 0.0062596300000000, -0.0041532600000000 ] - [ 0.0052508900000000, 0.0067785800000000, -0.0038727300000000 ] - [ 0.0069720400000000, 0.0056298900000000, -0.0021363300000000 ] - [ 0.0054572300000000, 0.0065736400000000, -0.0032918300000000 ] - [ 0.0078842700000000, -0.0212111000000000, 0.0152590600000000 ] - [ 0.0078648600000000, -0.0210499600000000, 0.0149145500000000 ] - [ 0.0070786400000000, -0.0217189500000000, 0.0156194900000000 ] - [ 0.0078527800000000, -0.0209961400000000, 0.0150389100000000 ] - [ 0.0082597700000000, 0.0214865600000000, 0.0149014700000000 ] - [ 0.0092087200000000, 0.0200244600000000, 0.0147870700000000 ] - [ 0.0085833800000000, 0.0218889900000000, 0.0144003100000000 ] - [ 0.0082517700000000, 0.0191292300000000, 0.0139880600000000 ] - [ 0.0026781700000000, -0.0057376400000000, 0.0010563300000000 ] - [ 0.0019186900000000, -0.0075636300000000, 0.0019705900000000 ] - [ 0.0016613500000000, -0.0071573500000000, 0.0014573700000000 ] - [ 0.0015837600000000, -0.0067949200000000, 0.0014822100000000 ] - [ 0.0036356800000000, -0.0066265400000000, -0.0038644700000000 ] - [ 0.0036733200000000, -0.0065463800000000, -0.0038182100000000 ] - [ 0.0036792700000000, -0.0067413300000000, -0.0040076500000000 ] - [ 0.0034330300000000, -0.0065248300000000, -0.0038653300000000 ] - [ 0.0274014700000000, 0.0572237900000000, -0.0104474900000000 ] - [ -0.0108623000000000, 0.0193797600000000, 0.0014457800000000 ] - [ -0.0120634400000000, 0.0192444400000000, 0.0014903800000000 ] - [ -0.0118177400000000, 0.0190545800000000, 0.0019399900000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0051814900000000, 0.0130667300000000, 0.0028095800000000 ] - [ 0.0054489200000000, -0.0007607900000000, -0.0015743100000000 ] - [ 0.0057298100000000, -0.0011091800000000, -0.0029812400000000 ] - [ 0.0053502600000000, -0.0005557300000000, -0.0021372500000000 ] - [ -0.0072205700000000, 0.0009091700000000, -0.0031455400000000 ] - [ -0.0055806600000000, 0.0004831500000000, -0.0020777700000000 ] - [ -0.0046203400000000, 0.0009905100000000, 0.0064723800000000 ] - [ -0.0053937800000000, 0.0005168500000000, -0.0012914100000000 ] - [ -0.0012499500000000, 0.0033368000000000, -0.0014734000000000 ] - [ 0.0046500300000000, 0.0004156600000000, -0.0019298100000000 ] - [ 0.0054574900000000, 0.0001979300000000, -0.0016694300000000 ] - [ 0.0053697300000000, 0.0003179000000000, -0.0018381400000000 ] - [ -0.0054812900000000, -0.0004008700000000, -0.0018980300000000 ] - [ -0.0056952500000000, -0.0005475000000000, -0.0018263400000000 ] - [ -0.0055671000000000, -0.0004101700000000, -0.0019682100000000 ] - [ -0.0063835500000000, -0.0006932100000000, -0.0022287000000000 ] - [ 0.0310087500000000, -0.0067356500000000, -0.0179052600000000 ] - [ 0.0306855300000000, -0.0008419300000000, -0.0179279800000000 ] - [ 0.0276607600000000, -0.0031125500000000, -0.0159003500000000 ] - [ 0.0276302800000000, -0.0033496200000000, -0.0160417800000000 ] - [ -0.0279544200000000, -0.0031769800000000, -0.0160223600000000 ] - [ -0.0277098300000000, -0.0032356300000000, -0.0161734500000000 ] - [ -0.0279972800000000, -0.0032470000000000, -0.0163018200000000 ] - [ -0.0276873000000000, -0.0032306600000000, -0.0161847400000000 ] - [ -0.0287023300000000, 0.0027864500000000, -0.0254235600000000 ] - [ -0.0273487200000000, 0.0032792800000000, -0.0161190100000000 ] - [ -0.0255369100000000, 0.0029734300000000, -0.0143372200000000 ] - [ -0.0274319500000000, 0.0032530900000000, -0.0161764500000000 ] - [ 0.0272591500000000, 0.0036968800000000, -0.0160756900000000 ] - [ 0.0273049900000000, 0.0029198600000000, -0.0161122100000000 ] - [ 0.0275274800000000, 0.0033011700000000, -0.0162283300000000 ] - [ 0.0275225200000000, 0.0031789000000000, -0.0162202300000000 ] - [ 0.1984171700000000, 0.0129239700000000, 0.0002958400000000 ] - [ -0.0029609600000000, -0.0002389700000000, 0.0020994400000000 ] - [ -0.0063008900000000, -0.0001239800000000, 0.0026965800000000 ] - [ -0.0049044100000000, -0.0002351000000000, 0.0034250700000000 ] - [ 0.0045183600000000, -0.0010493500000000, 0.0033631900000000 ] - [ 0.0041928500000000, 0.0009635200000000, 0.0034803300000000 ] - [ 0.0041951400000000, -0.0013090100000000, 0.0023552300000000 ] - [ 0.0045202300000000, 0.0000834600000000, 0.0034781600000000 ] - [ -0.0090065700000000, -0.0007707400000000, 0.0039497600000000 ] - [ -0.0057163700000000, 0.0005169000000000, 0.0034441400000000 ] - [ -0.0057366000000000, 0.0001145900000000, 0.0030468600000000 ] - [ -0.0055288500000000, 0.0003294800000000, 0.0032878000000000 ] - [ 0.0092724400000000, 0.0033626800000000, 0.0034224900000000 ] - [ 0.0080108200000000, -0.0008599800000000, 0.0034449000000000 ] - [ 0.0092764600000000, 0.0027885600000000, 0.0014101700000000 ] - [ 0.0080117100000000, -0.0015779500000000, 0.0035410400000000 ] - [ -0.0110936000000000, -0.0189623900000000, 0.0018327000000000 ] - [ -0.0118020500000000, -0.0191109200000000, 0.0018676800000000 ] - [ -0.0117418900000000, -0.0190277200000000, 0.0019944600000000 ] - [ -0.0118052800000000, -0.0190146400000000, 0.0019984200000000 ] - [ 0.0105827200000000, -0.0224281000000000, -0.0003996400000000 ] - [ 0.0115393200000000, -0.0185869400000000, 0.0019813400000000 ] - [ 0.0113851000000000, -0.0208604600000000, 0.0038932200000000 ] - [ 0.0114456700000000, -0.0183245700000000, 0.0021922500000000 ] - [ -0.0012200900000000, 0.0071636500000000, 0.0014463600000000 ] - [ -0.0016946800000000, 0.0069980600000000, 0.0017050400000000 ] - [ -0.0015868800000000, 0.0069686700000000, 0.0017237200000000 ] - [ -0.0017241000000000, 0.0070340900000000, 0.0017450500000000 ] - [ -0.0188736100000000, -0.0072892300000000, -0.0083828400000000 ] - [ -0.0019237200000000, -0.0070420400000000, 0.0019443800000000 ] - [ -0.0006397100000000, -0.0075478300000000, 0.0024554700000000 ] - [ -0.0018675300000000, -0.0071024200000000, 0.0016933100000000 ] - [ -0.0042546100000000, 0.0211562100000000, 0.0146111800000000 ] - [ -0.0079070400000000, 0.0210843200000000, 0.0148228300000000 ] - [ -0.0077849700000000, 0.0213368400000000, 0.0151606100000000 ] - [ -0.0079250500000000, 0.0210500700000000, 0.0149586200000000 ] - [ -0.0418151700000000, 0.0111611300000000, 0.0347265600000000 ] - [ -0.0089909700000000, -0.0204700300000000, 0.0156665400000000 ] - [ -0.0079072100000000, -0.0206837400000000, 0.0148057200000000 ] - [ -0.0080584300000000, -0.0210058300000000, 0.0148452800000000 ] - [ -0.1046972900000000, -0.0232565500000000, -0.0251321900000000 ] - [ -0.0048504200000000, -0.0063960600000000, -0.0039536700000000 ] - [ -0.0051214600000000, -0.0062905100000000, -0.0026688200000000 ] - [ -0.0043191300000000, -0.0064639100000000, -0.0038758500000000 ] - [ 0.0120077800000000, 0.0189393000000000, 0.0020329100000000 ] - [ 0.0129764300000000, 0.0181469300000000, 0.0023208800000000 ] - [ 0.0119997000000000, 0.0190499300000000, 0.0020867500000000 ] - [ 0.0119309200000000, 0.0189230500000000, 0.0021267700000000 ] - [ -0.0019624100000000, 0.0068927600000000, -0.0034798200000000 ] - [ -0.0038339500000000, 0.0064544100000000, -0.0038545900000000 ] - [ -0.0036242400000000, 0.0065937800000000, -0.0038082300000000 ] - [ -0.0039154300000000, 0.0065070800000000, -0.0038694800000000 ] - [ 0.0007361600000000, 0.0043249800000000, 0.0031928800000000 ] - [ 0.0010979600000000, 0.0070012800000000, 0.0012971000000000 ] - [ 0.0009023300000000, 0.0064409900000000, 0.0014454600000000 ] - [ 0.0013137300000000, 0.0072587400000000, 0.0014295600000000 ] - [ 0.0022666000000000, 0.0067058000000000, -0.0036123200000000 ] - [ 0.0028965500000000, 0.0061869400000000, -0.0038950100000000 ] - [ 0.0011814000000000, 0.0073367400000000, -0.0056336400000000 ] - [ 0.0026792700000000, 0.0063956300000000, -0.0044822200000000 ] - [ 0.0081257900000000, -0.0208379300000000, 0.0145773400000000 ] - [ 0.0081443800000000, -0.0209808100000000, 0.0149314300000000 ] - [ 0.0089201300000000, -0.0203209200000000, 0.0142408200000000 ] - [ 0.0081723600000000, -0.0210315100000000, 0.0148079500000000 ] - [ 0.0077489100000000, 0.0205526500000000, 0.0149455200000000 ] - [ 0.0068028500000000, 0.0219994800000000, 0.0150732700000000 ] - [ 0.0074664200000000, 0.0201482600000000, 0.0154287800000000 ] - [ 0.0077892000000000, 0.0228910100000000, 0.0158386300000000 ] - [ 0.0008758500000000, -0.0083424300000000, 0.0023865100000000 ] - [ 0.0016268900000000, -0.0064972600000000, 0.0014935600000000 ] - [ 0.0019035900000000, -0.0069224900000000, 0.0019893200000000 ] - [ 0.0019774300000000, -0.0072734500000000, 0.0019696600000000 ] - [ 0.0044998200000000, -0.0063444500000000, -0.0039025000000000 ] - [ 0.0044609700000000, -0.0064191600000000, -0.0039495800000000 ] - [ 0.0044414800000000, -0.0062640600000000, -0.0037635100000000 ] - [ 0.0046863300000000, -0.0064738500000000, -0.0039049500000000 ] - [ -0.0513528300000000, -0.0204280000000000, 0.0149439300000000 ] - [ -0.0128562500000000, 0.0185726500000000, 0.0025611700000000 ] - [ -0.0116554200000000, 0.0186956700000000, 0.0024894100000000 ] - [ -0.0119021600000000, 0.0188947900000000, 0.0020555500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0027421100000000, -0.0046126100000000, -0.0041216300000000 ] - [ 0.0056009000000000, 0.0003929400000000, -0.0019161200000000 ] - [ 0.0052665000000000, -0.0008162700000000, -0.0020699400000000 ] - [ 0.0053920300000000, -0.0000174500000000, -0.0017281800000000 ] - [ -0.0063040400000000, -0.0038758600000000, 0.0014303700000000 ] - [ -0.0054300200000000, 0.0012198100000000, -0.0021237100000000 ] - [ -0.0061893900000000, 0.0013807500000000, -0.0175404400000000 ] - [ -0.0052876800000000, 0.0012185400000000, -0.0015623100000000 ] - [ -0.0076155500000000, 0.0022561700000000, -0.0071055300000000 ] - [ 0.0055946800000000, 0.0013802000000000, -0.0015280700000000 ] - [ 0.0061446600000000, -0.0003448100000000, -0.0009394300000000 ] - [ 0.0053645500000000, 0.0008779100000000, -0.0022587900000000 ] - [ -0.0055529400000000, -0.0001715000000000, -0.0018305300000000 ] - [ -0.0053577300000000, -0.0006085000000000, -0.0019976300000000 ] - [ -0.0056414600000000, 0.0002231100000000, -0.0017318200000000 ] - [ -0.0054656100000000, -0.0008867800000000, -0.0019770800000000 ] - [ 0.0247040100000000, 0.0030193800000000, -0.0142310300000000 ] - [ 0.0305955500000000, 0.0030360500000000, -0.0174527400000000 ] - [ 0.0279384100000000, -0.0034854700000000, -0.0166849000000000 ] - [ 0.0273803200000000, -0.0034275100000000, -0.0159406500000000 ] - [ -0.0274787000000000, -0.0042026600000000, -0.0159122000000000 ] - [ -0.0276258500000000, -0.0028335500000000, -0.0161800000000000 ] - [ -0.0276381300000000, -0.0038911200000000, -0.0162721900000000 ] - [ -0.0276652700000000, -0.0029475200000000, -0.0161937700000000 ] - [ -0.0274768100000000, 0.0024536100000000, -0.0153123300000000 ] - [ -0.0276005300000000, 0.0035432000000000, -0.0161658000000000 ] - [ -0.0276963600000000, 0.0036588200000000, -0.0163518400000000 ] - [ -0.0276338500000000, 0.0034587000000000, -0.0161872600000000 ] - [ 0.0281852400000000, 0.0029331300000000, -0.0161119100000000 ] - [ 0.0271448900000000, 0.0032269700000000, -0.0162521200000000 ] - [ 0.0277115700000000, 0.0032148600000000, -0.0162954500000000 ] - [ 0.0274566900000000, 0.0032509700000000, -0.0160910900000000 ] - [ -0.0163847400000000, -0.2098436200000000, -0.0029918100000000 ] - [ -0.0053260400000000, 0.0024886300000000, 0.0036503100000000 ] - [ -0.0054486600000000, 0.0017105500000000, 0.0013995200000000 ] - [ -0.0053366200000000, 0.0006215800000000, 0.0033981400000000 ] - [ 0.0056562600000000, 0.0007368600000000, 0.0027729700000000 ] - [ 0.0042538800000000, 0.0020223800000000, 0.0037053000000000 ] - [ 0.0065366100000000, 0.0020119900000000, 0.0031266800000000 ] - [ 0.0045158400000000, 0.0007392200000000, 0.0053578400000000 ] - [ -0.0063686100000000, 0.0030614800000000, 0.0026157100000000 ] - [ -0.0050552200000000, 0.0012698800000000, 0.0031652300000000 ] - [ -0.0054592400000000, -0.0004250700000000, 0.0033579800000000 ] - [ -0.0052426600000000, 0.0008881300000000, 0.0030855600000000 ] - [ 0.0027884500000000, -0.0005238400000000, 0.0031917900000000 ] - [ 0.0071686900000000, 0.0002433600000000, 0.0032652800000000 ] - [ 0.0022061700000000, -0.0005274200000000, 0.0024338500000000 ] - [ 0.0064407500000000, 0.0002443100000000, 0.0044916200000000 ] - [ -0.0114264500000000, -0.0185753100000000, 0.0019368500000000 ] - [ -0.0120613900000000, -0.0195734300000000, 0.0018437600000000 ] - [ -0.0118835700000000, -0.0186380700000000, 0.0020998500000000 ] - [ -0.0118161800000000, -0.0193038200000000, 0.0019686700000000 ] - [ 0.0121574800000000, -0.0181053800000000, 0.0023654100000000 ] - [ 0.0116539600000000, -0.0192284000000000, 0.0019338600000000 ] - [ 0.0121705100000000, -0.0178514300000000, 0.0020637800000000 ] - [ 0.0115264000000000, -0.0192307400000000, 0.0016273300000000 ] - [ -0.0017749300000000, 0.0070405700000000, 0.0017758400000000 ] - [ -0.0017395000000000, 0.0067580400000000, 0.0017798600000000 ] - [ -0.0017487500000000, 0.0073763000000000, 0.0017012800000000 ] - [ -0.0016918900000000, 0.0067124700000000, 0.0019347600000000 ] - [ -0.0016107000000000, 0.0134847000000000, -0.0090337300000000 ] - [ -0.0018434600000000, -0.0074610200000000, 0.0015261200000000 ] - [ -0.0010264100000000, -0.0087482900000000, 0.0052086000000000 ] - [ -0.0018676900000000, -0.0073864600000000, 0.0014730900000000 ] - [ -0.0089879100000000, 0.0220453700000000, 0.0152086200000000 ] - [ -0.0081522900000000, 0.0202937500000000, 0.0150285300000000 ] - [ -0.0077769300000000, 0.0214568300000000, 0.0148749000000000 ] - [ -0.0081636100000000, 0.0206023900000000, 0.0149579600000000 ] - [ -0.0384586100000000, 0.0592532800000000, 0.0549069800000000 ] - [ -0.0069297800000000, -0.0226005300000000, 0.0139593200000000 ] - [ -0.0087195300000000, -0.0202228600000000, 0.0146503100000000 ] - [ -0.0078789000000000, -0.0215775700000000, 0.0149800700000000 ] - [ 0.0084360100000000, 0.0143821700000000, 0.0017063800000000 ] - [ -0.0039942100000000, -0.0069757600000000, -0.0039732300000000 ] - [ -0.0041614800000000, -0.0065700900000000, -0.0035684600000000 ] - [ -0.0039916700000000, -0.0067234400000000, -0.0039198700000000 ] - [ 0.0117705600000000, 0.0188599800000000, 0.0020529700000000 ] - [ 0.0138653700000000, 0.0174291200000000, 0.0030576200000000 ] - [ 0.0118880300000000, 0.0184255700000000, 0.0023232600000000 ] - [ 0.0122225700000000, 0.0187227800000000, 0.0005480300000000 ] - [ -0.0007352400000000, 0.0044155500000000, -0.0033243800000000 ] - [ -0.0043310900000000, 0.0060225900000000, -0.0039089400000000 ] - [ -0.0038882700000000, 0.0069560900000000, -0.0039811300000000 ] - [ -0.0041581600000000, 0.0062384400000000, -0.0038150600000000 ] - [ 0.0034923300000000, 0.0072685600000000, 0.0023811300000000 ] - [ 0.0011085200000000, 0.0065430100000000, 0.0010669500000000 ] - [ 0.0023830200000000, 0.0074469500000000, 0.0015195800000000 ] - [ 0.0012148100000000, 0.0069150600000000, 0.0021649100000000 ] - [ 0.0058647000000000, 0.0067925000000000, -0.0044826000000000 ] - [ 0.0028141400000000, 0.0059464900000000, -0.0037580100000000 ] - [ 0.0062740300000000, 0.0054038200000000, -0.0017676900000000 ] - [ 0.0037144000000000, 0.0063568900000000, -0.0039515100000000 ] - [ 0.0080190200000000, -0.0212150100000000, 0.0157061600000000 ] - [ 0.0079424000000000, -0.0214512500000000, 0.0148584800000000 ] - [ 0.0054373200000000, -0.0226854000000000, 0.0173019700000000 ] - [ 0.0078119700000000, -0.0215600600000000, 0.0145478900000000 ] - [ 0.0083989600000000, 0.0208287700000000, 0.0150192400000000 ] - [ 0.0078824400000000, 0.0212251000000000, 0.0150182500000000 ] - [ 0.0088635300000000, 0.0207128800000000, 0.0150056100000000 ] - [ 0.0079133200000000, 0.0218173700000000, 0.0147943500000000 ] - [ 0.0021900800000000, -0.0074748800000000, 0.0017219900000000 ] - [ 0.0034501100000000, -0.0086924900000000, 0.0001425400000000 ] - [ 0.0017609100000000, -0.0073192800000000, 0.0012480100000000 ] - [ 0.0019908800000000, -0.0074435600000000, 0.0021669300000000 ] - [ 0.0038193200000000, -0.0066432700000000, -0.0038834100000000 ] - [ 0.0042643600000000, -0.0065259700000000, -0.0038854000000000 ] - [ 0.0032562200000000, -0.0069686000000000, -0.0038632100000000 ] - [ 0.0047956600000000, -0.0065233000000000, -0.0041394400000000 ] - [ 0.0281117300000000, 0.1003070300000000, -0.0162210100000000 ] - [ -0.0127669300000000, 0.0175332600000000, 0.0027095000000000 ] - [ -0.0115242700000000, 0.0199838100000000, 0.0030171000000000 ] - [ -0.0118623400000000, 0.0183762900000000, 0.0022025700000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0080075200000000, 0.0037964100000000, 0.0003461700000000 ] - [ 0.0051403000000000, -0.0012455600000000, -0.0018592500000000 ] - [ 0.0054678100000000, -0.0000346800000000, -0.0017019400000000 ] - [ 0.0053457900000000, -0.0008390200000000, -0.0020411800000000 ] - [ -0.0044318700000000, 0.0047676000000000, -0.0052192500000000 ] - [ -0.0053090700000000, -0.0003663400000000, -0.0016481000000000 ] - [ -0.0045517500000000, -0.0005772500000000, 0.0138427000000000 ] - [ -0.0054489600000000, -0.0003694400000000, -0.0022038700000000 ] - [ 0.0182798700000000, -0.0013636800000000, 0.0033100400000000 ] - [ 0.0051383100000000, -0.0005221700000000, -0.0022433400000000 ] - [ 0.0045979200000000, 0.0011941600000000, -0.0028263100000000 ] - [ 0.0053728500000000, -0.0000255100000000, -0.0015121400000000 ] - [ -0.0051818400000000, -0.0006815700000000, -0.0019390600000000 ] - [ -0.0053795800000000, -0.0002469100000000, -0.0017716700000000 ] - [ -0.0050916800000000, -0.0010776200000000, -0.0020391600000000 ] - [ -0.0052722900000000, 0.0000297500000000, -0.0017960200000000 ] - [ 0.0305406400000000, -0.0095221600000000, -0.0181236600000000 ] - [ 0.0246512500000000, -0.0094646100000000, -0.0149079500000000 ] - [ 0.0273031400000000, -0.0029818700000000, -0.0156710600000000 ] - [ 0.0278616700000000, -0.0030471300000000, -0.0164157700000000 ] - [ -0.0277643900000000, -0.0022678300000000, -0.0164441400000000 ] - [ -0.0276172900000000, -0.0036362200000000, -0.0161765400000000 ] - [ -0.0276055500000000, -0.0025812800000000, -0.0160855400000000 ] - [ -0.0275779500000000, -0.0035246800000000, -0.0161626900000000 ] - [ -0.0277667900000000, 0.0040148500000000, -0.0171010200000000 ] - [ -0.0276412300000000, 0.0029269900000000, -0.0161908800000000 ] - [ -0.0275979600000000, 0.0028096700000000, -0.0159837700000000 ] - [ -0.0276089900000000, 0.0030130600000000, -0.0161681700000000 ] - [ 0.0270617000000000, 0.0035404100000000, -0.0162421200000000 ] - [ 0.0280997700000000, 0.0032416600000000, -0.0161043400000000 ] - [ 0.0275312000000000, 0.0032561200000000, -0.0160617000000000 ] - [ 0.0277862900000000, 0.0032183900000000, -0.0162653100000000 ] - [ 0.0104559400000000, 0.2097842800000000, 0.0057425000000000 ] - [ -0.0052332000000000, -0.0030564200000000, 0.0029329400000000 ] - [ -0.0051162200000000, -0.0022850700000000, 0.0052280000000000 ] - [ -0.0052361300000000, -0.0011915900000000, 0.0032009500000000 ] - [ 0.0049111500000000, -0.0013083100000000, 0.0038302300000000 ] - [ 0.0063104500000000, -0.0025840600000000, 0.0028924500000000 ] - [ 0.0040277900000000, -0.0025967000000000, 0.0034476200000000 ] - [ 0.0060547000000000, -0.0013066500000000, 0.0012345900000000 ] - [ -0.0042478800000000, -0.0024895700000000, 0.0039724500000000 ] - [ -0.0055208000000000, -0.0006966500000000, 0.0034279800000000 ] - [ -0.0051154600000000, 0.0009950800000000, 0.0032420600000000 ] - [ -0.0053316200000000, -0.0003153100000000, 0.0035120000000000 ] - [ 0.0078094900000000, 0.0011116000000000, 0.0034052100000000 ] - [ 0.0034273100000000, 0.0003137200000000, 0.0033343800000000 ] - [ 0.0083820000000000, 0.0011109800000000, 0.0041738000000000 ] - [ 0.0041386600000000, 0.0003193700000000, 0.0021246900000000 ] - [ -0.0122860500000000, -0.0193758300000000, 0.0020770200000000 ] - [ -0.0116591300000000, -0.0183820000000000, 0.0021743200000000 ] - [ -0.0118363400000000, -0.0193158600000000, 0.0019018700000000 ] - [ -0.0119042300000000, -0.0186493300000000, 0.0020313000000000 ] - [ 0.0115596900000000, -0.0198654300000000, 0.0016300900000000 ] - [ 0.0120608400000000, -0.0187215200000000, 0.0020898900000000 ] - [ 0.0115465000000000, -0.0201138800000000, 0.0019426800000000 ] - [ 0.0121932200000000, -0.0187201800000000, 0.0023706600000000 ] - [ -0.0017861800000000, 0.0070313500000000, 0.0016791100000000 ] - [ -0.0018246300000000, 0.0073118300000000, 0.0016754300000000 ] - [ -0.0018179300000000, 0.0067066900000000, 0.0017487200000000 ] - [ -0.0018767100000000, 0.0073759500000000, 0.0015160400000000 ] - [ -0.0019045300000000, -0.0276472400000000, 0.0128323500000000 ] - [ -0.0017196700000000, -0.0066120700000000, 0.0019327100000000 ] - [ -0.0025430300000000, -0.0053305200000000, -0.0017965700000000 ] - [ -0.0016983600000000, -0.0066909100000000, 0.0019815400000000 ] - [ -0.0070015800000000, 0.0199975900000000, 0.0146410300000000 ] - [ -0.0078795200000000, 0.0217479900000000, 0.0148094400000000 ] - [ -0.0082380500000000, 0.0205897300000000, 0.0149690900000000 ] - [ -0.0078510100000000, 0.0214415000000000, 0.0148846400000000 ] - [ 0.0204776600000000, -0.0982457800000000, -0.0230910500000000 ] - [ -0.0091014400000000, -0.0194342200000000, 0.0158922000000000 ] - [ -0.0072982700000000, -0.0218156600000000, 0.0151922900000000 ] - [ -0.0081375600000000, -0.0204673000000000, 0.0148605900000000 ] - [ -0.0169097600000000, -0.0275267400000000, -0.0094928200000000 ] - [ -0.0041477100000000, -0.0060131100000000, -0.0038025700000000 ] - [ -0.0039807700000000, -0.0064082500000000, -0.0042148400000000 ] - [ -0.0041546300000000, -0.0062501700000000, -0.0038543100000000 ] - [ 0.0119499900000000, 0.0190924900000000, 0.0019593000000000 ] - [ 0.0098768900000000, 0.0205113800000000, 0.0009528700000000 ] - [ 0.0118326600000000, 0.0195293500000000, 0.0016843300000000 ] - [ 0.0115056800000000, 0.0192268300000000, 0.0034441700000000 ] - [ -0.0073539300000000, 0.0085527900000000, -0.0044382900000000 ] - [ -0.0038101200000000, 0.0069569100000000, -0.0038644600000000 ] - [ -0.0042564600000000, 0.0060170900000000, -0.0037920800000000 ] - [ -0.0039853600000000, 0.0067382100000000, -0.0039589500000000 ] - [ 0.0000692200000000, 0.0068043800000000, 0.0010734500000000 ] - [ 0.0024565600000000, 0.0075353000000000, 0.0023731100000000 ] - [ 0.0011777300000000, 0.0066255700000000, 0.0019375700000000 ] - [ 0.0023453700000000, 0.0071602600000000, 0.0012872900000000 ] - [ 0.0022707800000000, 0.0061753900000000, -0.0032854700000000 ] - [ 0.0053206300000000, 0.0070198400000000, -0.0040143900000000 ] - [ 0.0018629200000000, 0.0075744700000000, -0.0060144800000000 ] - [ 0.0044246600000000, 0.0066183000000000, -0.0038306400000000 ] - [ 0.0079985100000000, -0.0208286900000000, 0.0141456400000000 ] - [ 0.0080713400000000, -0.0205905400000000, 0.0149859300000000 ] - [ 0.0105896900000000, -0.0193468800000000, 0.0125359200000000 ] - [ 0.0082076100000000, -0.0204844500000000, 0.0152938800000000 ] - [ 0.0076089900000000, 0.0212113100000000, 0.0148252900000000 ] - [ 0.0081263600000000, 0.0208278500000000, 0.0148254600000000 ] - [ 0.0071612300000000, 0.0213288500000000, 0.0148312300000000 ] - [ 0.0081078600000000, 0.0202365200000000, 0.0150493000000000 ] - [ 0.0013561900000000, -0.0066158200000000, 0.0017361400000000 ] - [ 0.0001072500000000, -0.0053736200000000, 0.0033158200000000 ] - [ 0.0018039300000000, -0.0067582400000000, 0.0022076700000000 ] - [ 0.0015728200000000, -0.0066272300000000, 0.0012912800000000 ] - [ 0.0043251100000000, -0.0063286500000000, -0.0038905700000000 ] - [ 0.0038811600000000, -0.0064417100000000, -0.0038882700000000 ] - [ 0.0048853700000000, -0.0060148800000000, -0.0039086400000000 ] - [ 0.0033499900000000, -0.0064590300000000, -0.0036347700000000 ] - [ -0.0541538600000000, -0.0656768300000000, 0.0218119000000000 ] - [ -0.0109660100000000, 0.0204055800000000, 0.0013035800000000 ] - [ -0.0121980000000000, 0.0179656400000000, 0.0009735800000000 ] - [ -0.0118586500000000, 0.0195774000000000, 0.0018006600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0071026000000000, -0.0056755300000000, -0.0042200000000000 ] - [ 0.0056791900000000, -0.0002158900000000, -0.0026419000000000 ] - [ 0.0046524600000000, 0.0003988800000000, -0.0010690100000000 ] - [ 0.0052840000000000, -0.0004545300000000, -0.0014858700000000 ] - [ 0.0001161800000000, 0.0153768200000000, 0.0057406600000000 ] - [ -0.0051705300000000, 0.0001218800000000, -0.0018247000000000 ] - [ -0.0077924100000000, -0.0026740800000000, 0.0024689100000000 ] - [ -0.0053267100000000, 0.0006334700000000, -0.0014009700000000 ] - [ -0.0015795600000000, -0.0001431100000000, -0.0062164500000000 ] - [ 0.0050964200000000, 0.0002960600000000, -0.0027338400000000 ] - [ 0.0060265200000000, 0.0001579600000000, -0.0011706600000000 ] - [ 0.0053411900000000, 0.0006244600000000, -0.0014822400000000 ] - [ -0.0055263500000000, 0.0002426700000000, -0.0015969100000000 ] - [ -0.0059181600000000, 0.0000227200000000, -0.0016684600000000 ] - [ -0.0052894600000000, -0.0005606500000000, -0.0017970600000000 ] - [ -0.0054524600000000, -0.0005965300000000, -0.0015346000000000 ] - [ 0.0299574500000000, -0.0059143800000000, -0.0177140700000000 ] - [ 0.0304664600000000, -0.0004828100000000, -0.0174209000000000 ] - [ 0.0273902600000000, -0.0027648800000000, -0.0157849100000000 ] - [ 0.0273911500000000, -0.0035978600000000, -0.0158817300000000 ] - [ -0.0277071300000000, -0.0033027800000000, -0.0158799400000000 ] - [ -0.0276883600000000, -0.0031881400000000, -0.0161418200000000 ] - [ -0.0271534900000000, -0.0034742000000000, -0.0162449100000000 ] - [ -0.0274846700000000, -0.0031748800000000, -0.0161226500000000 ] - [ -0.0259716400000000, 0.0033796400000000, -0.0137891900000000 ] - [ -0.0276462500000000, 0.0032311400000000, -0.0161189700000000 ] - [ -0.0363717200000000, 0.0024884900000000, -0.0124340800000000 ] - [ -0.0274500600000000, 0.0033143200000000, -0.0161311800000000 ] - [ 0.0275338900000000, 0.0030516900000000, -0.0165809500000000 ] - [ 0.0274213000000000, 0.0034207000000000, -0.0166048600000000 ] - [ 0.0277146900000000, 0.0032792900000000, -0.0159821100000000 ] - [ 0.0276112400000000, 0.0031592200000000, -0.0159582000000000 ] - [ -0.0030599800000000, -0.0050992100000000, -0.1935669400000000 ] - [ -0.0040909200000000, 0.0000729400000000, 0.0012434500000000 ] - [ -0.0046835700000000, -0.0021913100000000, 0.0084229100000000 ] - [ -0.0054119500000000, -0.0001865000000000, 0.0039422500000000 ] - [ 0.0054682500000000, 0.0017569000000000, 0.0057223700000000 ] - [ 0.0043402300000000, -0.0004312000000000, 0.0045189900000000 ] - [ 0.0054695900000000, 0.0001232600000000, 0.0045249400000000 ] - [ 0.0053492400000000, -0.0008135700000000, 0.0057282600000000 ] - [ -0.0059392900000000, 0.0009602800000000, 0.0010737900000000 ] - [ -0.0054325300000000, 0.0004187300000000, 0.0023559400000000 ] - [ -0.0050338100000000, 0.0002265900000000, 0.0041147800000000 ] - [ -0.0052746300000000, 0.0004979600000000, 0.0036638000000000 ] - [ 0.0033924000000000, 0.0011495100000000, 0.0050311500000000 ] - [ 0.0055278500000000, -0.0008894800000000, 0.0045661800000000 ] - [ 0.0054045500000000, 0.0003904300000000, 0.0050349700000000 ] - [ 0.0054293000000000, 0.0003198500000000, 0.0045721800000000 ] - [ -0.0117761600000000, -0.0192111600000000, 0.0020823800000000 ] - [ -0.0117019800000000, -0.0190211800000000, 0.0021857100000000 ] - [ -0.0118132500000000, -0.0189733000000000, 0.0018246400000000 ] - [ -0.0118450000000000, -0.0191619700000000, 0.0017841300000000 ] - [ 0.0136128000000000, -0.0189339400000000, 0.0027775500000000 ] - [ 0.0119395600000000, -0.0182778900000000, 0.0021070200000000 ] - [ 0.0118506400000000, -0.0197474700000000, 0.0015250700000000 ] - [ 0.0118133600000000, -0.0190880800000000, 0.0016148300000000 ] - [ -0.0015941700000000, 0.0068793100000000, 0.0027202600000000 ] - [ -0.0016514700000000, 0.0068923700000000, 0.0021613900000000 ] - [ -0.0018799900000000, 0.0071256200000000, 0.0012166300000000 ] - [ -0.0018054100000000, 0.0070367400000000, 0.0014663800000000 ] - [ 0.0083367500000000, -0.0214978300000000, 0.1010657600000000 ] - [ -0.0017679700000000, -0.0069482100000000, 0.0025077700000000 ] - [ -0.0020404700000000, -0.0071194700000000, -0.0008598200000000 ] - [ -0.0018282700000000, -0.0071437500000000, 0.0013508700000000 ] - [ -0.0086129000000000, 0.0215033300000000, 0.0152483500000000 ] - [ -0.0079779600000000, 0.0207560200000000, 0.0152100000000000 ] - [ -0.0079380700000000, 0.0210407000000000, 0.0147314300000000 ] - [ -0.0080187900000000, 0.0209772000000000, 0.0148004500000000 ] - [ -0.0248867700000000, 0.0152258400000000, 0.0514282800000000 ] - [ -0.0085948400000000, -0.0208453600000000, 0.0156867300000000 ] - [ -0.0082889400000000, -0.0207479800000000, 0.0141667400000000 ] - [ -0.0078548800000000, -0.0211146700000000, 0.0147005500000000 ] - [ 0.0158344100000000, 0.0003497900000000, 0.0173018300000000 ] - [ -0.0042978400000000, -0.0065551500000000, -0.0036239300000000 ] - [ -0.0030842300000000, -0.0066892600000000, -0.0053745300000000 ] - [ -0.0040867900000000, -0.0065130100000000, -0.0040094200000000 ] - [ 0.0119075900000000, 0.0181481800000000, 0.0021160900000000 ] - [ 0.0152741600000000, 0.0178318700000000, 0.0023199900000000 ] - [ 0.0118110000000000, 0.0190664700000000, 0.0017366400000000 ] - [ 0.0113618000000000, 0.0194384700000000, 0.0018854900000000 ] - [ -0.0032188500000000, 0.0062625900000000, -0.0029186800000000 ] - [ -0.0040949800000000, 0.0065032600000000, -0.0036128100000000 ] - [ -0.0041861300000000, 0.0065517800000000, -0.0040058900000000 ] - [ -0.0041127200000000, 0.0064248800000000, -0.0039777700000000 ] - [ 0.0013921400000000, 0.0080515900000000, 0.0007863500000000 ] - [ 0.0015697100000000, 0.0066470800000000, 0.0011477800000000 ] - [ 0.0019654300000000, 0.0068936600000000, 0.0018697300000000 ] - [ 0.0016454000000000, 0.0070732600000000, 0.0018699000000000 ] - [ 0.0047208200000000, 0.0037018900000000, -0.0044413500000000 ] - [ 0.0032858400000000, 0.0061655700000000, -0.0042969800000000 ] - [ 0.0044017500000000, 0.0066577600000000, -0.0043549200000000 ] - [ 0.0042667900000000, 0.0066145700000000, -0.0040210000000000 ] - [ 0.0071849200000000, -0.0236809800000000, 0.0129366000000000 ] - [ 0.0081166100000000, -0.0204318500000000, 0.0147617600000000 ] - [ 0.0076859000000000, -0.0212876100000000, 0.0152317600000000 ] - [ 0.0079611300000000, -0.0211524000000000, 0.0146541400000000 ] - [ 0.0083851400000000, 0.0204146400000000, 0.0147376600000000 ] - [ 0.0092632800000000, 0.0216535900000000, 0.0139994300000000 ] - [ 0.0079803400000000, 0.0210754900000000, 0.0146784500000000 ] - [ 0.0080919500000000, 0.0217088800000000, 0.0150382900000000 ] - [ 0.0020201400000000, -0.0067984100000000, 0.0006684700000000 ] - [ 0.0038071400000000, -0.0086341200000000, 0.0000442500000000 ] - [ 0.0017768600000000, -0.0071604600000000, 0.0016583400000000 ] - [ 0.0018511000000000, -0.0070442000000000, 0.0017696900000000 ] - [ 0.0027361300000000, -0.0074279500000000, -0.0042713700000000 ] - [ 0.0031000300000000, -0.0058713400000000, -0.0040429300000000 ] - [ 0.0042929300000000, -0.0065744400000000, -0.0043135500000000 ] - [ 0.0043975500000000, -0.0064111800000000, -0.0044226300000000 ] - [ -0.0269282500000000, -0.0036878600000000, 0.0302858000000000 ] - [ -0.0125863900000000, 0.0183407600000000, 0.0027027400000000 ] - [ -0.0120860300000000, 0.0184584300000000, -0.0013327900000000 ] - [ -0.0117923800000000, 0.0189965900000000, 0.0017908000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0036039800000000, 0.0048757100000000, 0.0004966100000000 ] - [ 0.0050573600000000, -0.0006397300000000, -0.0011226600000000 ] - [ 0.0060910700000000, -0.0012609900000000, -0.0027111000000000 ] - [ 0.0054549800000000, -0.0003989100000000, -0.0022895700000000 ] - [ -0.0108880300000000, -0.0146111400000000, -0.0096428100000000 ] - [ -0.0055697100000000, 0.0007364600000000, -0.0019499300000000 ] - [ -0.0029579800000000, 0.0034814600000000, -0.0062554600000000 ] - [ -0.0054089200000000, 0.0002153000000000, -0.0023736300000000 ] - [ 0.0123229200000000, 0.0009914500000000, 0.0024836900000000 ] - [ 0.0056427500000000, 0.0005594000000000, -0.0010301500000000 ] - [ 0.0047153600000000, 0.0006948300000000, -0.0026075500000000 ] - [ 0.0053978300000000, 0.0002265900000000, -0.0022943500000000 ] - [ -0.0052066500000000, -0.0011035700000000, -0.0021775800000000 ] - [ -0.0048070700000000, -0.0008827400000000, -0.0021061900000000 ] - [ -0.0054463200000000, -0.0002913900000000, -0.0019746100000000 ] - [ -0.0052814800000000, -0.0002590200000000, -0.0022424300000000 ] - [ 0.0252669900000000, -0.0005283600000000, -0.0146235200000000 ] - [ 0.0247684700000000, -0.0060007600000000, -0.0149206000000000 ] - [ 0.0278522300000000, -0.0037058400000000, -0.0165766100000000 ] - [ 0.0278499200000000, -0.0028735200000000, -0.0164781400000000 ] - [ -0.0275343200000000, -0.0031682000000000, -0.0164793400000000 ] - [ -0.0275547500000000, -0.0032823400000000, -0.0162159200000000 ] - [ -0.0280893800000000, -0.0029932700000000, -0.0161134800000000 ] - [ -0.0277599600000000, -0.0032948100000000, -0.0162353800000000 ] - [ -0.0292592200000000, 0.0030860000000000, -0.0185761800000000 ] - [ -0.0275976200000000, 0.0032402500000000, -0.0162384400000000 ] - [ -0.0188243800000000, 0.0039842500000000, -0.0199513600000000 ] - [ -0.0277954200000000, 0.0031547600000000, -0.0162279600000000 ] - [ 0.0277105700000000, 0.0034204300000000, -0.0157719700000000 ] - [ 0.0278242900000000, 0.0030460200000000, -0.0157478100000000 ] - [ 0.0275280000000000, 0.0031910900000000, -0.0163771600000000 ] - [ 0.0276320600000000, 0.0033110700000000, -0.0164013500000000 ] - [ -0.0061792700000000, 0.0036170300000000, 0.2065979000000000 ] - [ -0.0064920400000000, -0.0006427100000000, 0.0053726300000000 ] - [ -0.0059184100000000, 0.0016351800000000, -0.0018295000000000 ] - [ -0.0051601400000000, -0.0003836600000000, 0.0026498000000000 ] - [ 0.0050959100000000, -0.0023651000000000, 0.0008469600000000 ] - [ 0.0062240500000000, -0.0001084800000000, 0.0020560100000000 ] - [ 0.0051049400000000, -0.0006890500000000, 0.0020615600000000 ] - [ 0.0052260900000000, 0.0002415600000000, 0.0008523900000000 ] - [ -0.0046372300000000, -0.0003959100000000, 0.0055462900000000 ] - [ -0.0051375600000000, 0.0001548600000000, 0.0042490600000000 ] - [ -0.0055392000000000, 0.0003437100000000, 0.0024735800000000 ] - [ -0.0052970700000000, 0.0000719200000000, 0.0029282900000000 ] - [ 0.0071948200000000, -0.0005926000000000, 0.0015429400000000 ] - [ 0.0050495100000000, 0.0014778200000000, 0.0020125700000000 ] - [ 0.0051567200000000, 0.0001776900000000, 0.0015465200000000 ] - [ 0.0051358600000000, 0.0002530100000000, 0.0020184700000000 ] - [ -0.0119402700000000, -0.0187354200000000, 0.0019195300000000 ] - [ -0.0120181000000000, -0.0189295400000000, 0.0018168200000000 ] - [ -0.0119065600000000, -0.0189751600000000, 0.0021847500000000 ] - [ -0.0118744100000000, -0.0187867200000000, 0.0022256200000000 ] - [ 0.0100894400000000, -0.0190031700000000, 0.0012313000000000 ] - [ 0.0117768800000000, -0.0196813000000000, 0.0018964900000000 ] - [ 0.0118726700000000, -0.0182020200000000, 0.0024863700000000 ] - [ 0.0119067000000000, -0.0188621200000000, 0.0023951700000000 ] - [ -0.0019709000000000, 0.0071987600000000, 0.0007212600000000 ] - [ -0.0019125800000000, 0.0071851600000000, 0.0012862200000000 ] - [ -0.0016813700000000, 0.0069487100000000, 0.0022422200000000 ] - [ -0.0017565800000000, 0.0070370400000000, 0.0019897200000000 ] - [ -0.0126436200000000, 0.0079634000000000, -0.1037268900000000 ] - [ -0.0017939100000000, -0.0071288700000000, 0.0009385300000000 ] - [ -0.0015240600000000, -0.0069528000000000, 0.0043407700000000 ] - [ -0.0017330900000000, -0.0069311900000000, 0.0021063700000000 ] - [ -0.0073832900000000, 0.0205359200000000, 0.0145934100000000 ] - [ -0.0080384800000000, 0.0212889100000000, 0.0146346800000000 ] - [ -0.0080785200000000, 0.0210042200000000, 0.0151176400000000 ] - [ -0.0079991100000000, 0.0210676600000000, 0.0150468700000000 ] - [ 0.0084401900000000, -0.0564701900000000, -0.0215560800000000 ] - [ -0.0074173000000000, -0.0212064100000000, 0.0141527300000000 ] - [ -0.0077306500000000, -0.0212874200000000, 0.0156669000000000 ] - [ -0.0081613800000000, -0.0209295700000000, 0.0151480300000000 ] - [ -0.0239181600000000, -0.0133616700000000, -0.0253044700000000 ] - [ -0.0038468200000000, -0.0064175400000000, -0.0041515000000000 ] - [ -0.0050645200000000, -0.0062791200000000, -0.0023971500000000 ] - [ -0.0040572200000000, -0.0064619400000000, -0.0037624600000000 ] - [ 0.0118103300000000, 0.0198097600000000, 0.0018884100000000 ] - [ 0.0084750900000000, 0.0200772200000000, 0.0017056700000000 ] - [ 0.0119077700000000, 0.0188830400000000, 0.0022705700000000 ] - [ 0.0123574500000000, 0.0185121300000000, 0.0021214500000000 ] - [ -0.0049201100000000, 0.0067112500000000, -0.0048629100000000 ] - [ -0.0040501800000000, 0.0064704800000000, -0.0041629900000000 ] - [ -0.0039562800000000, 0.0064237300000000, -0.0037651100000000 ] - [ -0.0040327200000000, 0.0065491800000000, -0.0037943200000000 ] - [ 0.0021777800000000, 0.0060099800000000, 0.0026771700000000 ] - [ 0.0019930800000000, 0.0074279500000000, 0.0023088100000000 ] - [ 0.0015946600000000, 0.0071806200000000, 0.0015885300000000 ] - [ 0.0019154400000000, 0.0070012500000000, 0.0015878600000000 ] - [ 0.0034099200000000, 0.0093022900000000, -0.0033138300000000 ] - [ 0.0048499000000000, 0.0067918700000000, -0.0034616300000000 ] - [ 0.0037531800000000, 0.0063108000000000, -0.0034074300000000 ] - [ 0.0038804100000000, 0.0063584600000000, -0.0037529600000000 ] - [ 0.0088668000000000, -0.0183120200000000, 0.0169479200000000 ] - [ 0.0079014000000000, -0.0216153200000000, 0.0150853600000000 ] - [ 0.0083208900000000, -0.0207588500000000, 0.0146220000000000 ] - [ 0.0080556700000000, -0.0208903800000000, 0.0151926400000000 ] - [ 0.0076289600000000, 0.0216371700000000, 0.0151108400000000 ] - [ 0.0067382300000000, 0.0203746700000000, 0.0158629600000000 ] - [ 0.0080389600000000, 0.0209675500000000, 0.0151697600000000 ] - [ 0.0079261900000000, 0.0203358900000000, 0.0148083300000000 ] - [ 0.0015383400000000, -0.0072795100000000, 0.0027900300000000 ] - [ -0.0002616600000000, -0.0054237900000000, 0.0034199900000000 ] - [ 0.0017848400000000, -0.0069097100000000, 0.0018014800000000 ] - [ 0.0017118000000000, -0.0070333400000000, 0.0016867500000000 ] - [ 0.0054162700000000, -0.0055390000000000, -0.0034986200000000 ] - [ 0.0050440800000000, -0.0071051700000000, -0.0037272100000000 ] - [ 0.0038493800000000, -0.0063991400000000, -0.0034563800000000 ] - [ 0.0037457600000000, -0.0065613600000000, -0.0033468100000000 ] - [ 0.0030174100000000, 0.0412885300000000, -0.0263720900000000 ] - [ -0.0111317200000000, 0.0196159100000000, 0.0012990800000000 ] - [ -0.0116312100000000, 0.0194920000000000, 0.0053226300000000 ] - [ -0.0119256500000000, 0.0189525300000000, 0.0022186100000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0051842400000000, -0.0007234700000000, -0.0020253800000000 ] - [ 0.0044770600000000, -0.0009342100000000, -0.0016782400000000 ] - [ 0.0054782100000000, -0.0004368000000000, -0.0018266800000000 ] - [ 0.0054450300000000, -0.0002709700000000, -0.0018982800000000 ] - [ -0.0054964500000000, 0.0003675900000000, -0.0018465400000000 ] - [ -0.0053291900000000, 0.0004458200000000, -0.0018593000000000 ] - [ -0.0055440100000000, 0.0004181000000000, -0.0019863600000000 ] - [ -0.0053877700000000, 0.0004800500000000, -0.0020639500000000 ] - [ 0.0040204800000000, -0.0011900600000000, -0.0011836500000000 ] - [ 0.0054446900000000, 0.0006071400000000, -0.0018322100000000 ] - [ 0.0053588900000000, 0.0004275200000000, -0.0019906800000000 ] - [ 0.0053546300000000, 0.0004961200000000, -0.0019321400000000 ] - [ -0.0054102000000000, -0.0002922400000000, -0.0019240700000000 ] - [ -0.0054374900000000, -0.0007741600000000, -0.0020715300000000 ] - [ -0.0053460300000000, -0.0003437400000000, -0.0017522500000000 ] - [ -0.0027274300000000, -0.0017938900000000, 0.0069496200000000 ] - [ 0.0275466200000000, -0.0031756200000000, -0.0161742100000000 ] - [ 0.0278176000000000, -0.0031315500000000, -0.0160491700000000 ] - [ 0.0276152300000000, -0.0032298200000000, -0.0161814200000000 ] - [ 0.0275915800000000, -0.0032313200000000, -0.0162445300000000 ] - [ -0.0275329300000000, -0.0032423300000000, -0.0167375700000000 ] - [ -0.0275601700000000, -0.0032228600000000, -0.0161436700000000 ] - [ -0.0275325600000000, -0.0032841400000000, -0.0160201000000000 ] - [ -0.0275611900000000, -0.0032242300000000, -0.0161894500000000 ] - [ -0.0277232200000000, 0.0030059100000000, -0.0162539200000000 ] - [ -0.0276589400000000, 0.0032513900000000, -0.0162130100000000 ] - [ -0.0276478800000000, 0.0031714300000000, -0.0161912900000000 ] - [ -0.0276426800000000, 0.0032542500000000, -0.0161718200000000 ] - [ 0.0282718000000000, 0.0031090700000000, -0.0165289700000000 ] - [ 0.0343726300000000, 0.0155912900000000, -0.0207235300000000 ] - [ 0.0276290500000000, 0.0032570600000000, -0.0161639100000000 ] - [ 0.0275994300000000, 0.0032495600000000, -0.0160533900000000 ] - [ -0.0060529700000000, 0.0001338600000000, 0.0033814200000000 ] - [ -0.0053468000000000, -0.0004835000000000, 0.0034544600000000 ] - [ -0.0054042100000000, -0.0003104800000000, 0.0033433300000000 ] - [ -0.0053418600000000, -0.0002398700000000, 0.0033141500000000 ] - [ 0.0057014400000000, 0.0000514000000000, 0.0033452700000000 ] - [ 0.0057725600000000, -0.0006039200000000, 0.0033107800000000 ] - [ 0.0056063800000000, -0.0000792000000000, 0.0032153900000000 ] - [ 0.0065772700000000, -0.0005871100000000, 0.0015364000000000 ] - [ 0.0341606100000000, -0.0413678400000000, -0.0119189500000000 ] - [ -0.0042854600000000, 0.0011937700000000, 0.0025651300000000 ] - [ -0.0054884300000000, -0.0000516700000000, 0.0030734700000000 ] - [ -0.0052425500000000, 0.0002902300000000, 0.0033653700000000 ] - [ 0.0051447500000000, 0.0003170000000000, 0.0033465700000000 ] - [ 0.0052121800000000, 0.0006380500000000, 0.0037941200000000 ] - [ 0.0051371600000000, 0.0001986000000000, 0.0032477100000000 ] - [ 0.0041758900000000, 0.0022670500000000, -0.0000602100000000 ] - [ -0.0720740800000000, 0.0191909400000000, 0.0188824900000000 ] - [ -0.0122498200000000, -0.0194843500000000, 0.0022318900000000 ] - [ -0.0118443700000000, -0.0188561700000000, 0.0021138900000000 ] - [ -0.0118523000000000, -0.0190141300000000, 0.0019901800000000 ] - [ 0.0119458400000000, -0.0189737200000000, 0.0019766800000000 ] - [ 0.0119261800000000, -0.0189009900000000, 0.0018897600000000 ] - [ 0.0119255000000000, -0.0189418000000000, 0.0020581500000000 ] - [ 0.0119452100000000, -0.0191588300000000, 0.0024183400000000 ] - [ -0.0031760200000000, 0.0066504800000000, 0.0010149400000000 ] - [ -0.0018092700000000, 0.0068753100000000, 0.0019253300000000 ] - [ -0.0015073700000000, 0.0066927400000000, 0.0025409900000000 ] - [ -0.0017771700000000, 0.0070800600000000, 0.0017305600000000 ] - [ -0.0015743500000000, -0.0070434200000000, 0.0017941900000000 ] - [ -0.0017702100000000, -0.0070310700000000, 0.0016722000000000 ] - [ -0.0017511300000000, -0.0069866800000000, 0.0016903100000000 ] - [ -0.0017876400000000, -0.0070787200000000, 0.0017214900000000 ] - [ -0.0112251000000000, 0.0238877100000000, 0.0156044000000000 ] - [ -0.0078438400000000, 0.0196090200000000, 0.0147846100000000 ] - [ -0.0080534000000000, 0.0209715600000000, 0.0150189000000000 ] - [ -0.0080042300000000, 0.0210212900000000, 0.0149284400000000 ] - [ -0.0075392900000000, -0.0210591900000000, 0.0148358500000000 ] - [ -0.0079724400000000, -0.0209990300000000, 0.0148790300000000 ] - [ -0.0079814600000000, -0.0210859300000000, 0.0149659400000000 ] - [ -0.0079849900000000, -0.0210563900000000, 0.0149260300000000 ] - [ -0.0033343100000000, -0.0070860800000000, -0.0035943000000000 ] - [ -0.0038917700000000, -0.0062554100000000, -0.0038785400000000 ] - [ -0.0040204500000000, -0.0064605800000000, -0.0039133200000000 ] - [ -0.0040374300000000, -0.0065245500000000, -0.0038812800000000 ] - [ 0.0118201600000000, 0.0188415800000000, 0.0020074500000000 ] - [ 0.0116473000000000, 0.0194286700000000, 0.0017145500000000 ] - [ 0.0118201500000000, 0.0188275100000000, 0.0020745400000000 ] - [ 0.0116473300000000, 0.0191538300000000, 0.0020783600000000 ] - [ 0.0029288700000000, -0.0004370000000000, -0.0061459800000000 ] - [ -0.0042641900000000, 0.0062548500000000, -0.0038645100000000 ] - [ -0.0042072000000000, 0.0065267500000000, -0.0039267800000000 ] - [ -0.0041492200000000, 0.0064694200000000, -0.0038851100000000 ] - [ 0.0019045400000000, 0.0069305300000000, 0.0017468100000000 ] - [ 0.0029034600000000, 0.0060864400000000, 0.0023198000000000 ] - [ 0.0017986000000000, 0.0070451600000000, 0.0017155100000000 ] - [ 0.0018028300000000, 0.0069546500000000, 0.0019684700000000 ] - [ 0.0041302200000000, 0.0064682600000000, -0.0039128700000000 ] - [ 0.0041083600000000, 0.0064037300000000, -0.0039287100000000 ] - [ 0.0041673700000000, 0.0064880400000000, -0.0038818500000000 ] - [ 0.0043005700000000, 0.0061474900000000, -0.0032703900000000 ] - [ 0.0078087900000000, -0.0212182400000000, 0.0149186700000000 ] - [ 0.0079166600000000, -0.0209692400000000, 0.0149576100000000 ] - [ 0.0079443700000000, -0.0212155500000000, 0.0149295900000000 ] - [ 0.0076628300000000, -0.0209490100000000, 0.0152395100000000 ] - [ 0.0080439000000000, 0.0209726500000000, 0.0149279000000000 ] - [ 0.0091453200000000, 0.0204822700000000, 0.0159850400000000 ] - [ 0.0080503100000000, 0.0210146300000000, 0.0149299700000000 ] - [ 0.0112031400000000, 0.0190754100000000, 0.0122906000000000 ] - [ 0.0017976000000000, -0.0070963200000000, 0.0016872500000000 ] - [ 0.0057627700000000, -0.0057916700000000, 0.0038323800000000 ] - [ 0.0017178600000000, -0.0071233200000000, 0.0016208900000000 ] - [ 0.0016371300000000, -0.0069945300000000, 0.0016666100000000 ] - [ 0.0039196300000000, -0.0065302900000000, -0.0039520800000000 ] - [ 0.0042064100000000, -0.0054018700000000, -0.0059110800000000 ] - [ 0.0039096400000000, -0.0065091300000000, -0.0039642600000000 ] - [ 0.0028147500000000, -0.0054755000000000, -0.0034565800000000 ] - [ -0.0108933100000000, 0.0190987400000000, 0.0018828300000000 ] - [ -0.0120163900000000, 0.0190671400000000, 0.0019405500000000 ] - [ -0.0118091900000000, 0.0190289000000000, 0.0019647400000000 ] - [ -0.0118566500000000, 0.0189656800000000, 0.0020206000000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0055661200000000, -0.0001289300000000, -0.0017366000000000 ] - [ 0.0062691900000000, 0.0000902900000000, -0.0021026500000000 ] - [ 0.0052604300000000, -0.0004199900000000, -0.0019418500000000 ] - [ 0.0052897800000000, -0.0005865100000000, -0.0018662300000000 ] - [ -0.0052397700000000, 0.0004859100000000, -0.0019195200000000 ] - [ -0.0054030600000000, 0.0004069700000000, -0.0019074100000000 ] - [ -0.0051920100000000, 0.0004355400000000, -0.0017857400000000 ] - [ -0.0053465200000000, 0.0003739400000000, -0.0017015400000000 ] - [ 0.0067152400000000, 0.0020103000000000, -0.0025788400000000 ] - [ 0.0052925700000000, 0.0002532200000000, -0.0019354100000000 ] - [ 0.0053780600000000, 0.0004201400000000, -0.0017774200000000 ] - [ 0.0053821700000000, 0.0003606300000000, -0.0018369100000000 ] - [ -0.0053239900000000, -0.0005587900000000, -0.0018436300000000 ] - [ -0.0052970100000000, -0.0001043400000000, -0.0016826500000000 ] - [ -0.0053866900000000, -0.0005076000000000, -0.0020119800000000 ] - [ -0.0081323400000000, 0.0009606600000000, -0.0108867200000000 ] - [ 0.0276885800000000, -0.0032889400000000, -0.0161855700000000 ] - [ 0.0274149700000000, -0.0033316900000000, -0.0163140300000000 ] - [ 0.0276195400000000, -0.0032365300000000, -0.0161759900000000 ] - [ 0.0276462500000000, -0.0032366900000000, -0.0161135100000000 ] - [ -0.0277026200000000, -0.0032274900000000, -0.0156343400000000 ] - [ -0.0276780200000000, -0.0032320200000000, -0.0162171500000000 ] - [ -0.0277113400000000, -0.0031876300000000, -0.0163347400000000 ] - [ -0.0276725500000000, -0.0032438000000000, -0.0161678100000000 ] - [ -0.0275158300000000, 0.0034587900000000, -0.0161036600000000 ] - [ -0.0275686200000000, 0.0032100000000000, -0.0161481800000000 ] - [ -0.0275899600000000, 0.0032936300000000, -0.0161680400000000 ] - [ -0.0275983000000000, 0.0032186200000000, -0.0161782700000000 ] - [ 0.0269631400000000, 0.0033663700000000, -0.0158174200000000 ] - [ 0.0208972800000000, -0.0088137000000000, -0.0117680000000000 ] - [ 0.0276059500000000, 0.0032026400000000, -0.0161967800000000 ] - [ 0.0276351400000000, 0.0032149500000000, -0.0163041700000000 ] - [ -0.0045319200000000, -0.0007271300000000, 0.0032167000000000 ] - [ -0.0052316900000000, -0.0000908500000000, 0.0031352800000000 ] - [ -0.0051662300000000, -0.0002673100000000, 0.0032504000000000 ] - [ -0.0052332900000000, -0.0003339800000000, 0.0032828300000000 ] - [ 0.0048706700000000, -0.0006179300000000, 0.0032545000000000 ] - [ 0.0048196200000000, 0.0000187800000000, 0.0032896900000000 ] - [ 0.0049654200000000, -0.0004990800000000, 0.0033775000000000 ] - [ 0.0040209800000000, 0.0000045800000000, 0.0050589300000000 ] - [ -0.0445879200000000, 0.0408707700000000, 0.0180307500000000 ] - [ -0.0062800100000000, -0.0006055600000000, 0.0040183100000000 ] - [ -0.0050807300000000, 0.0006266000000000, 0.0035278600000000 ] - [ -0.0053295600000000, 0.0003013900000000, 0.0032327800000000 ] - [ 0.0054256500000000, 0.0002650100000000, 0.0032511400000000 ] - [ 0.0053532800000000, -0.0000797700000000, 0.0028049600000000 ] - [ 0.0054391700000000, 0.0003844400000000, 0.0033401900000000 ] - [ 0.0064061600000000, -0.0017114200000000, 0.0067406400000000 ] - [ 0.0482071300000000, -0.0560572200000000, -0.0140023500000000 ] - [ -0.0114657700000000, -0.0184637800000000, 0.0018190400000000 ] - [ -0.0118783100000000, -0.0190766800000000, 0.0018934400000000 ] - [ -0.0118635000000000, -0.0189289000000000, 0.0020041100000000 ] - [ 0.0117738300000000, -0.0189670200000000, 0.0020281300000000 ] - [ 0.0117907900000000, -0.0190342200000000, 0.0021628200000000 ] - [ 0.0117948700000000, -0.0190018300000000, 0.0019561900000000 ] - [ 0.0117701700000000, -0.0187779900000000, 0.0015685000000000 ] - [ -0.0003789200000000, 0.0074004900000000, 0.0023614000000000 ] - [ -0.0017560900000000, 0.0071969600000000, 0.0015223500000000 ] - [ -0.0020622200000000, 0.0073915300000000, 0.0008766400000000 ] - [ -0.0017994500000000, 0.0070444400000000, 0.0016969200000000 ] - [ -0.0019937800000000, -0.0070409700000000, 0.0016420700000000 ] - [ -0.0017910900000000, -0.0070535600000000, 0.0017742500000000 ] - [ -0.0018137000000000, -0.0070961800000000, 0.0017520300000000 ] - [ -0.0017806100000000, -0.0070137600000000, 0.0017160500000000 ] - [ -0.0048143300000000, 0.0180966200000000, 0.0142442800000000 ] - [ -0.0082304100000000, 0.0223938800000000, 0.0150579700000000 ] - [ -0.0079793100000000, 0.0210515200000000, 0.0148207000000000 ] - [ -0.0080218600000000, 0.0209932900000000, 0.0149168700000000 ] - [ -0.0084943000000000, -0.0209589800000000, 0.0150065400000000 ] - [ -0.0080595200000000, -0.0210243400000000, 0.0149641900000000 ] - [ -0.0080408500000000, -0.0209336200000000, 0.0148807600000000 ] - [ -0.0080470100000000, -0.0209663000000000, 0.0149140500000000 ] - [ -0.0048088800000000, -0.0058872600000000, -0.0041757700000000 ] - [ -0.0042161600000000, -0.0067674100000000, -0.0038911000000000 ] - [ -0.0041050500000000, -0.0065261000000000, -0.0038522000000000 ] - [ -0.0040878400000000, -0.0064538200000000, -0.0038849200000000 ] - [ 0.0119014200000000, 0.0190939400000000, 0.0020091200000000 ] - [ 0.0120688600000000, 0.0185177500000000, 0.0022981300000000 ] - [ 0.0118942200000000, 0.0191092700000000, 0.0019421100000000 ] - [ 0.0120680900000000, 0.0187914100000000, 0.0019251700000000 ] - [ -0.0108803700000000, 0.0132664400000000, -0.0016441900000000 ] - [ -0.0038627900000000, 0.0067272400000000, -0.0038989500000000 ] - [ -0.0039206300000000, 0.0064533900000000, -0.0038398400000000 ] - [ -0.0039716800000000, 0.0065208600000000, -0.0038805100000000 ] - [ 0.0016607800000000, 0.0071511600000000, 0.0017018600000000 ] - [ 0.0006680800000000, 0.0080143800000000, 0.0010831500000000 ] - [ 0.0017685100000000, 0.0070469900000000, 0.0017230200000000 ] - [ 0.0017617600000000, 0.0071275500000000, 0.0014621400000000 ] - [ 0.0039950500000000, 0.0065122000000000, -0.0038532200000000 ] - [ 0.0040219800000000, 0.0065780400000000, -0.0038331000000000 ] - [ 0.0039537700000000, 0.0064893500000000, -0.0038817900000000 ] - [ 0.0038235200000000, 0.0068448900000000, -0.0045090500000000 ] - [ 0.0082148800000000, -0.0208078200000000, 0.0149251700000000 ] - [ 0.0081011200000000, -0.0210505700000000, 0.0148852700000000 ] - [ 0.0080834800000000, -0.0208082400000000, 0.0149209800000000 ] - [ 0.0083655900000000, -0.0210703300000000, 0.0146050200000000 ] - [ 0.0079732900000000, 0.0210447100000000, 0.0149160300000000 ] - [ 0.0068635200000000, 0.0215539500000000, 0.0138388100000000 ] - [ 0.0080137800000000, 0.0210008500000000, 0.0148975300000000 ] - [ 0.0047928100000000, 0.0229683900000000, 0.0175769200000000 ] - [ 0.0017677500000000, -0.0069998200000000, 0.0017533500000000 ] - [ -0.0021748600000000, -0.0082913300000000, -0.0003739400000000 ] - [ 0.0018503100000000, -0.0069701400000000, 0.0018129900000000 ] - [ 0.0019211400000000, -0.0070815300000000, 0.0017780700000000 ] - [ 0.0042111000000000, -0.0064449100000000, -0.0038127700000000 ] - [ 0.0039048300000000, -0.0075720400000000, -0.0018600000000000 ] - [ 0.0042017100000000, -0.0065117000000000, -0.0038072600000000 ] - [ 0.0052926700000000, -0.0075204100000000, -0.0043368100000000 ] - [ -0.0128351800000000, 0.0188332300000000, 0.0021279600000000 ] - [ -0.0116966800000000, 0.0188654600000000, 0.0020745600000000 ] - [ -0.0119109700000000, 0.0189086700000000, 0.0020480100000000 ] - [ -0.0118640900000000, 0.0189734000000000, 0.0019834100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0030032500000000, -0.0005195600000000, -0.0025325100000000 ] - [ 0.0055619600000000, -0.0005508000000000, -0.0018261600000000 ] - [ 0.0052003300000000, -0.0002680000000000, -0.0018130400000000 ] - [ 0.0054322200000000, -0.0006258400000000, -0.0020378200000000 ] - [ -0.0051685900000000, 0.0005560800000000, -0.0020212200000000 ] - [ -0.0055146500000000, 0.0003516600000000, -0.0019097400000000 ] - [ -0.0052048000000000, 0.0005906500000000, -0.0016985000000000 ] - [ -0.0057645400000000, 0.0000640500000000, -0.0017519100000000 ] - [ 0.0056450800000000, 0.0022009200000000, -0.0019104500000000 ] - [ 0.0055354400000000, -0.0001197300000000, -0.0019131100000000 ] - [ 0.0053855200000000, 0.0010096400000000, -0.0021027100000000 ] - [ 0.0054179500000000, 0.0001093100000000, -0.0017932000000000 ] - [ -0.0054951700000000, -0.0008723900000000, -0.0020428500000000 ] - [ -0.0055850000000000, 0.0007843300000000, -0.0021954800000000 ] - [ -0.0054092700000000, -0.0008934000000000, -0.0017078300000000 ] - [ -0.0067467200000000, 0.0017888800000000, -0.0075007800000000 ] - [ 0.0275069300000000, -0.0033295700000000, -0.0162019800000000 ] - [ 0.0275744400000000, -0.0031594100000000, -0.0161528600000000 ] - [ 0.0275667700000000, -0.0032636700000000, -0.0161380100000000 ] - [ 0.0276671600000000, -0.0032267000000000, -0.0162218100000000 ] - [ -0.0274812700000000, -0.0029264700000000, -0.0158394500000000 ] - [ -0.0276198600000000, -0.0034967900000000, -0.0161613100000000 ] - [ -0.0272202500000000, -0.0030277400000000, -0.0164486600000000 ] - [ -0.0276561600000000, -0.0034039300000000, -0.0162070700000000 ] - [ -0.0273625200000000, 0.0037143600000000, -0.0160799600000000 ] - [ -0.0276139300000000, 0.0030636500000000, -0.0161543600000000 ] - [ -0.0276223100000000, 0.0034431200000000, -0.0162369200000000 ] - [ -0.0276485800000000, 0.0031257500000000, -0.0161972700000000 ] - [ 0.0287753900000000, 0.0013683200000000, -0.0168763600000000 ] - [ 0.0341981700000000, 0.0147950300000000, -0.0193935900000000 ] - [ 0.0275416300000000, 0.0031910700000000, -0.0160842500000000 ] - [ 0.0279223400000000, 0.0034986300000000, -0.0167230500000000 ] - [ -0.0053054900000000, 0.0001173700000000, 0.0030581100000000 ] - [ -0.0051521500000000, -0.0008796500000000, 0.0032503200000000 ] - [ -0.0052339800000000, 0.0000515100000000, 0.0032989500000000 ] - [ -0.0052493900000000, -0.0006104200000000, 0.0031093800000000 ] - [ 0.0059367100000000, -0.0005373600000000, 0.0031858800000000 ] - [ 0.0034103500000000, 0.0008457000000000, 0.0025223100000000 ] - [ 0.0056734500000000, -0.0005373500000000, 0.0039991100000000 ] - [ 0.0018212200000000, 0.0005942200000000, 0.0033393200000000 ] - [ -0.0429471600000000, 0.0816579900000000, 0.0250024700000000 ] - [ -0.0057027300000000, -0.0011341900000000, 0.0039396100000000 ] - [ -0.0055632900000000, 0.0012959500000000, 0.0038259500000000 ] - [ -0.0053687500000000, -0.0003102800000000, 0.0032746200000000 ] - [ 0.0052136900000000, -0.0002622600000000, 0.0032071300000000 ] - [ 0.0053415100000000, 0.0000288500000000, 0.0028395600000000 ] - [ 0.0053247000000000, 0.0001680900000000, 0.0041214300000000 ] - [ 0.0061125800000000, -0.0012429800000000, 0.0044228200000000 ] - [ 0.0242409900000000, -0.1464460000000000, -0.0182420000000000 ] - [ -0.0123614400000000, -0.0168093800000000, 0.0023170600000000 ] - [ -0.0117471900000000, -0.0193743200000000, 0.0019606800000000 ] - [ -0.0118984400000000, -0.0185998000000000, 0.0021263600000000 ] - [ 0.0120458800000000, -0.0187420400000000, 0.0022392700000000 ] - [ 0.0118249900000000, -0.0189939100000000, 0.0021125600000000 ] - [ 0.0117889700000000, -0.0189944500000000, 0.0018863300000000 ] - [ 0.0118589700000000, -0.0187418600000000, 0.0019741800000000 ] - [ -0.0034057100000000, 0.0075668500000000, 0.0056011300000000 ] - [ -0.0017879600000000, 0.0072419600000000, 0.0015703600000000 ] - [ -0.0023266600000000, 0.0077320200000000, 0.0000911900000000 ] - [ -0.0018031600000000, 0.0072412300000000, 0.0016074300000000 ] - [ -0.0018396200000000, -0.0071530900000000, 0.0016995900000000 ] - [ -0.0017572600000000, -0.0068829200000000, 0.0017086800000000 ] - [ -0.0017943500000000, -0.0072136500000000, 0.0017102300000000 ] - [ -0.0016873900000000, -0.0068175100000000, 0.0018900700000000 ] - [ -0.0107700900000000, 0.0382582900000000, 0.0171229200000000 ] - [ -0.0063055200000000, 0.0242545600000000, 0.0137039900000000 ] - [ -0.0079240600000000, 0.0208674900000000, 0.0148585400000000 ] - [ -0.0079608300000000, 0.0213610800000000, 0.0149814400000000 ] - [ -0.0078817400000000, -0.0213725300000000, 0.0149557800000000 ] - [ -0.0081264400000000, -0.0206259800000000, 0.0150093700000000 ] - [ -0.0079073600000000, -0.0212477000000000, 0.0148933600000000 ] - [ -0.0081197900000000, -0.0207695700000000, 0.0149455500000000 ] - [ -0.0032922000000000, -0.0063751800000000, -0.0036512300000000 ] - [ -0.0040503600000000, -0.0062714000000000, -0.0039157300000000 ] - [ -0.0040191700000000, -0.0066429800000000, -0.0038933600000000 ] - [ -0.0041105200000000, -0.0063726700000000, -0.0038468400000000 ] - [ 0.0117164600000000, 0.0192454400000000, 0.0019481600000000 ] - [ 0.0120361200000000, 0.0184644200000000, 0.0023026500000000 ] - [ 0.0117286100000000, 0.0192449400000000, 0.0017683900000000 ] - [ 0.0123100400000000, 0.0184636300000000, 0.0021632400000000 ] - [ -0.0079277600000000, 0.0065982100000000, -0.0030215300000000 ] - [ -0.0039496700000000, 0.0067553600000000, -0.0039290500000000 ] - [ -0.0042014200000000, 0.0062139500000000, -0.0037585000000000 ] - [ -0.0039910300000000, 0.0066521900000000, -0.0039000400000000 ] - [ 0.0022547900000000, 0.0072667200000000, 0.0012522400000000 ] - [ 0.0002462700000000, 0.0088025700000000, 0.0018297700000000 ] - [ 0.0018111600000000, 0.0071156500000000, 0.0018579600000000 ] - [ 0.0017591900000000, 0.0071074300000000, 0.0015655900000000 ] - [ 0.0041333900000000, 0.0065350200000000, -0.0038467500000000 ] - [ 0.0041120900000000, 0.0065516000000000, -0.0038522700000000 ] - [ 0.0041608700000000, 0.0064930900000000, -0.0040541400000000 ] - [ 0.0037544700000000, 0.0067694900000000, -0.0041903400000000 ] - [ 0.0078998700000000, -0.0208949500000000, 0.0150055000000000 ] - [ 0.0082775200000000, -0.0209666900000000, 0.0151450100000000 ] - [ 0.0078926600000000, -0.0210857700000000, 0.0147531700000000 ] - [ 0.0089044500000000, -0.0207674200000000, 0.0147340100000000 ] - [ 0.0079455800000000, 0.0212155600000000, 0.0149199200000000 ] - [ 0.0076421800000000, 0.0209947000000000, 0.0147529200000000 ] - [ 0.0079529800000000, 0.0212072200000000, 0.0147674100000000 ] - [ 0.0057256700000000, 0.0218942700000000, 0.0170590500000000 ] - [ 0.0014805700000000, -0.0066020100000000, 0.0014684700000000 ] - [ 0.0062788500000000, -0.0060793400000000, 0.0021613000000000 ] - [ 0.0015732200000000, -0.0068838700000000, 0.0020059800000000 ] - [ 0.0022533100000000, -0.0074895900000000, 0.0016305300000000 ] - [ 0.0036379000000000, -0.0061390000000000, -0.0039960000000000 ] - [ 0.0067553600000000, -0.0054988100000000, -0.0064619300000000 ] - [ 0.0038119100000000, -0.0063402500000000, -0.0041989000000000 ] - [ 0.0077081800000000, -0.0041811000000000, 0.0002175900000000 ] - [ -0.0119843100000000, 0.0188678200000000, 0.0020185200000000 ] - [ -0.0119565200000000, 0.0192876000000000, 0.0018907000000000 ] - [ -0.0119138500000000, 0.0187789600000000, 0.0020765100000000 ] - [ -0.0118538600000000, 0.0191097900000000, 0.0019751200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0077756500000000, -0.0003482700000000, -0.0012310500000000 ] - [ 0.0051700900000000, -0.0002953000000000, -0.0019500200000000 ] - [ 0.0055382000000000, -0.0005900400000000, -0.0019587200000000 ] - [ 0.0053060800000000, -0.0002283000000000, -0.0017310700000000 ] - [ -0.0055678800000000, 0.0002936000000000, -0.0017485800000000 ] - [ -0.0052189300000000, 0.0005016000000000, -0.0018614000000000 ] - [ -0.0055328000000000, 0.0002588800000000, -0.0020724200000000 ] - [ -0.0049705400000000, 0.0007912200000000, -0.0020196700000000 ] - [ 0.0050834400000000, -0.0013761900000000, -0.0018597000000000 ] - [ 0.0052007700000000, 0.0009770000000000, -0.0018597100000000 ] - [ 0.0053521900000000, -0.0001603500000000, -0.0016669700000000 ] - [ 0.0053201300000000, 0.0007468400000000, -0.0019795400000000 ] - [ -0.0052395000000000, 0.0000216400000000, -0.0017256900000000 ] - [ -0.0051453600000000, -0.0016742400000000, -0.0015581700000000 ] - [ -0.0053247700000000, 0.0000431600000000, -0.0020689200000000 ] - [ -0.0040095600000000, -0.0025554100000000, 0.0036583800000000 ] - [ 0.0277377700000000, -0.0031410600000000, -0.0161551200000000 ] - [ 0.0276617200000000, -0.0033096800000000, -0.0162037700000000 ] - [ 0.0276758600000000, -0.0032068900000000, -0.0162191500000000 ] - [ 0.0275753800000000, -0.0032455200000000, -0.0161337600000000 ] - [ -0.0277644900000000, -0.0035455300000000, -0.0165308200000000 ] - [ -0.0276229500000000, -0.0029718100000000, -0.0161955500000000 ] - [ -0.0280383200000000, -0.0034462300000000, -0.0159039200000000 ] - [ -0.0275867100000000, -0.0030661300000000, -0.0161498000000000 ] - [ -0.0278822600000000, 0.0027524400000000, -0.0162761900000000 ] - [ -0.0276283500000000, 0.0034076400000000, -0.0162036300000000 ] - [ -0.0276199100000000, 0.0030252900000000, -0.0161203200000000 ] - [ -0.0275951000000000, 0.0033471300000000, -0.0161578500000000 ] - [ 0.0264440600000000, 0.0051155800000000, -0.0154616200000000 ] - [ 0.0215163100000000, -0.0076343700000000, -0.0132127600000000 ] - [ 0.0277015300000000, 0.0032778800000000, -0.0162748000000000 ] - [ 0.0273204000000000, 0.0029715500000000, -0.0156356100000000 ] - [ -0.0052781000000000, -0.0006856800000000, 0.0035353700000000 ] - [ -0.0054215100000000, 0.0003119400000000, 0.0033440100000000 ] - [ -0.0053368200000000, -0.0006266600000000, 0.0032985200000000 ] - [ -0.0053244000000000, 0.0000436600000000, 0.0034871600000000 ] - [ 0.0046284800000000, -0.0000291700000000, 0.0034118400000000 ] - [ 0.0071869500000000, -0.0014209900000000, 0.0040683700000000 ] - [ 0.0048918500000000, -0.0000313500000000, 0.0025960100000000 ] - [ 0.0087504400000000, -0.0011657400000000, 0.0032707100000000 ] - [ 0.0347414800000000, -0.0843214300000000, -0.0200015000000000 ] - [ -0.0048873100000000, 0.0017388300000000, 0.0026666500000000 ] - [ -0.0050058300000000, -0.0007205300000000, 0.0027943600000000 ] - [ -0.0052030600000000, 0.0008882300000000, 0.0033204100000000 ] - [ 0.0053601200000000, 0.0008421900000000, 0.0033909700000000 ] - [ 0.0052317200000000, 0.0005356900000000, 0.0037639200000000 ] - [ 0.0052491100000000, 0.0004023500000000, 0.0024609200000000 ] - [ 0.0044512000000000, 0.0018377700000000, 0.0021778300000000 ] - [ -0.0510457500000000, 0.1114449600000000, 0.0243381600000000 ] - [ -0.0113499700000000, -0.0211496700000000, 0.0016947100000000 ] - [ -0.0119753300000000, -0.0185701300000000, 0.0020401700000000 ] - [ -0.0118212900000000, -0.0193536200000000, 0.0018714100000000 ] - [ 0.0116741800000000, -0.0192118200000000, 0.0017604400000000 ] - [ 0.0118933200000000, -0.0189573700000000, 0.0019105900000000 ] - [ 0.0119321700000000, -0.0189572800000000, 0.0021256300000000 ] - [ 0.0118619800000000, -0.0192124600000000, 0.0020261700000000 ] - [ -0.0001078500000000, 0.0064411500000000, -0.0022715400000000 ] - [ -0.0017746300000000, 0.0068222400000000, 0.0018857100000000 ] - [ -0.0012429900000000, 0.0063359000000000, 0.0033216100000000 ] - [ -0.0017644400000000, 0.0068451200000000, 0.0018436200000000 ] - [ -0.0017212600000000, -0.0069176800000000, 0.0017572800000000 ] - [ -0.0018047800000000, -0.0071917000000000, 0.0017455300000000 ] - [ -0.0017683300000000, -0.0068585800000000, 0.0017429600000000 ] - [ -0.0018768500000000, -0.0072580100000000, 0.0015638900000000 ] - [ -0.0051750400000000, 0.0033178900000000, 0.0126782000000000 ] - [ -0.0097213200000000, 0.0178325100000000, 0.0161369900000000 ] - [ -0.0080968900000000, 0.0211780800000000, 0.0149748900000000 ] - [ -0.0080562000000000, 0.0206758100000000, 0.0148634400000000 ] - [ -0.0081287100000000, -0.0206648100000000, 0.0148920100000000 ] - [ -0.0078909700000000, -0.0214182700000000, 0.0148350300000000 ] - [ -0.0081075100000000, -0.0207916500000000, 0.0149532600000000 ] - [ -0.0078983100000000, -0.0212756200000000, 0.0148972300000000 ] - [ -0.0048568300000000, -0.0066063500000000, -0.0041207100000000 ] - [ -0.0040813000000000, -0.0067194700000000, -0.0038594000000000 ] - [ -0.0041243100000000, -0.0063346700000000, -0.0038802500000000 ] - [ -0.0040323700000000, -0.0066019500000000, -0.0039262900000000 ] - [ 0.0120058400000000, 0.0187035600000000, 0.0020594300000000 ] - [ 0.0116802900000000, 0.0194949400000000, 0.0016969000000000 ] - [ 0.0119917800000000, 0.0187037400000000, 0.0022399800000000 ] - [ 0.0114095300000000, 0.0194929600000000, 0.0018338700000000 ] - [ -0.0001269300000000, 0.0063579100000000, -0.0047583100000000 ] - [ -0.0041926900000000, 0.0062136400000000, -0.0038426700000000 ] - [ -0.0039419000000000, 0.0067600400000000, -0.0040210200000000 ] - [ -0.0041511100000000, 0.0063243900000000, -0.0038726900000000 ] - [ 0.0013012900000000, 0.0068046100000000, 0.0022094800000000 ] - [ 0.0033093000000000, 0.0053049200000000, 0.0016219800000000 ] - [ 0.0017539900000000, 0.0069641900000000, 0.0015918700000000 ] - [ 0.0018031600000000, 0.0069671600000000, 0.0018859900000000 ] - [ 0.0040067600000000, 0.0064354700000000, -0.0039251400000000 ] - [ 0.0040328400000000, 0.0064202300000000, -0.0039199600000000 ] - [ 0.0039791800000000, 0.0064798300000000, -0.0037156100000000 ] - [ 0.0043927100000000, 0.0061993700000000, -0.0035845900000000 ] - [ 0.0081135300000000, -0.0211444000000000, 0.0148422600000000 ] - [ 0.0077311500000000, -0.0210742300000000, 0.0147026300000000 ] - [ 0.0081249400000000, -0.0209555300000000, 0.0150954400000000 ] - [ 0.0071089400000000, -0.0212767400000000, 0.0151063200000000 ] - [ 0.0080661900000000, 0.0208232600000000, 0.0149265100000000 ] - [ 0.0083772300000000, 0.0210478600000000, 0.0150978600000000 ] - [ 0.0080755700000000, 0.0208338700000000, 0.0150743000000000 ] - [ 0.0102969400000000, 0.0201251300000000, 0.0127709600000000 ] - [ 0.0020810700000000, -0.0074727400000000, 0.0019838100000000 ] - [ -0.0026611300000000, -0.0079770600000000, 0.0012964700000000 ] - [ 0.0019938900000000, -0.0071954900000000, 0.0014447900000000 ] - [ 0.0013055200000000, -0.0065810200000000, 0.0018272500000000 ] - [ 0.0045086700000000, -0.0068291500000000, -0.0037686300000000 ] - [ 0.0013961300000000, -0.0074588000000000, -0.0013257000000000 ] - [ 0.0043311300000000, -0.0066460100000000, -0.0035730700000000 ] - [ 0.0004574400000000, -0.0087795700000000, -0.0079727300000000 ] - [ -0.0117291900000000, 0.0190856400000000, 0.0019847800000000 ] - [ -0.0117634900000000, 0.0186574400000000, 0.0021155300000000 ] - [ -0.0118057000000000, 0.0191735400000000, 0.0019264100000000 ] - [ -0.0118677500000000, 0.0188392600000000, 0.0020269100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0051550500000000, -0.0006471800000000, -0.0016363300000000 ] - [ 0.0055559700000000, -0.0006795700000000, -0.0015474100000000 ] - [ 0.0052884200000000, -0.0003777100000000, -0.0019648100000000 ] - [ 0.0055033600000000, -0.0003647400000000, -0.0021469700000000 ] - [ -0.0051812800000000, 0.0005193400000000, -0.0020188400000000 ] - [ -0.0053000400000000, 0.0006044600000000, -0.0020416800000000 ] - [ -0.0053033800000000, 0.0004305900000000, -0.0018007600000000 ] - [ -0.0054945300000000, 0.0001438500000000, -0.0017501700000000 ] - [ 0.0056419600000000, 0.0009871500000000, -0.0015711100000000 ] - [ 0.0053475100000000, 0.0002713900000000, -0.0017462100000000 ] - [ 0.0054396800000000, 0.0004763800000000, -0.0022170900000000 ] - [ 0.0054041400000000, 0.0003130900000000, -0.0019437800000000 ] - [ -0.0054987200000000, -0.0006759900000000, -0.0019980600000000 ] - [ -0.0065146200000000, 0.0015792900000000, -0.0034669500000000 ] - [ -0.0053612300000000, -0.0005620800000000, -0.0018763200000000 ] - [ 0.0017965400000000, -0.0029865300000000, 0.0376516400000000 ] - [ 0.0276194600000000, -0.0032638500000000, -0.0161254600000000 ] - [ 0.0277422900000000, -0.0031259500000000, -0.0160253700000000 ] - [ 0.0276061500000000, -0.0032563700000000, -0.0162050900000000 ] - [ 0.0275867300000000, -0.0032316700000000, -0.0162869100000000 ] - [ -0.0276580300000000, -0.0033640200000000, -0.0159372500000000 ] - [ -0.0276263700000000, -0.0033545900000000, -0.0161567400000000 ] - [ -0.0264540800000000, -0.0029225500000000, -0.0167310800000000 ] - [ -0.0276858300000000, -0.0032240700000000, -0.0162096800000000 ] - [ -0.0275758700000000, 0.0034940100000000, -0.0160388400000000 ] - [ -0.0275834800000000, 0.0031423600000000, -0.0161764600000000 ] - [ -0.0277597100000000, 0.0031590200000000, -0.0162526800000000 ] - [ -0.0276488900000000, 0.0032164300000000, -0.0161991500000000 ] - [ 0.0272323300000000, 0.0033759900000000, -0.0159874400000000 ] - [ 0.0230966100000000, -0.0034556900000000, -0.0154184600000000 ] - [ 0.0276054300000000, 0.0032112700000000, -0.0161923900000000 ] - [ 0.0278027100000000, 0.0035639700000000, -0.0165571500000000 ] - [ -0.0051155600000000, -0.0003529700000000, 0.0033778000000000 ] - [ -0.0051478700000000, -0.0004506200000000, 0.0034816400000000 ] - [ -0.0052795200000000, -0.0001871500000000, 0.0031185600000000 ] - [ -0.0052843300000000, -0.0003190400000000, 0.0030762600000000 ] - [ 0.0054773200000000, -0.0006572400000000, 0.0029083900000000 ] - [ 0.0071863800000000, -0.0002259800000000, 0.0028162900000000 ] - [ 0.0052608500000000, -0.0003615200000000, 0.0034040700000000 ] - [ 0.0028723000000000, 0.0000747000000000, 0.0040779700000000 ] - [ -0.0178936300000000, 0.0191603000000000, 0.0317053200000000 ] - [ -0.0058446700000000, -0.0004203300000000, 0.0039979000000000 ] - [ -0.0057841700000000, -0.0007423300000000, -0.0000312000000000 ] - [ -0.0053416500000000, 0.0000892700000000, 0.0030837700000000 ] - [ 0.0053686200000000, -0.0000342300000000, 0.0030311500000000 ] - [ 0.0054021100000000, 0.0017338200000000, 0.0031753500000000 ] - [ 0.0053175500000000, 0.0002381100000000, 0.0034102600000000 ] - [ 0.0056082000000000, -0.0007456400000000, 0.0035738200000000 ] - [ 0.0043924300000000, -0.0401905100000000, -0.0914523800000000 ] - [ -0.0116308800000000, -0.0186663500000000, 0.0018529700000000 ] - [ -0.0117496400000000, -0.0190116000000000, 0.0025663600000000 ] - [ -0.0118732200000000, -0.0188417000000000, 0.0021029900000000 ] - [ 0.0114403300000000, -0.0189968600000000, 0.0022133300000000 ] - [ 0.0118047400000000, -0.0190977500000000, 0.0019528700000000 ] - [ 0.0119759300000000, -0.0188823900000000, 0.0019440200000000 ] - [ 0.0118872500000000, -0.0187348100000000, 0.0022118300000000 ] - [ -0.0067581900000000, 0.0156711000000000, 0.0117437100000000 ] - [ -0.0017978800000000, 0.0072236200000000, 0.0014443100000000 ] - [ -0.0008547000000000, 0.0079136500000000, 0.0076751000000000 ] - [ -0.0017825000000000, 0.0071288000000000, 0.0018009300000000 ] - [ -0.0018960600000000, -0.0070478700000000, 0.0015106300000000 ] - [ -0.0018282600000000, -0.0070449800000000, 0.0015822900000000 ] - [ -0.0017355500000000, -0.0070953800000000, 0.0018226500000000 ] - [ -0.0017365000000000, -0.0069293700000000, 0.0018852300000000 ] - [ -0.0076386200000000, 0.0187701400000000, 0.0118881000000000 ] - [ -0.0083238100000000, 0.0223066300000000, 0.0146643000000000 ] - [ -0.0080723200000000, 0.0207755300000000, 0.0163201300000000 ] - [ -0.0080648400000000, 0.0211555600000000, 0.0150843500000000 ] - [ -0.0080901100000000, -0.0210737600000000, 0.0148771000000000 ] - [ -0.0080614900000000, -0.0209225200000000, 0.0148998500000000 ] - [ -0.0080067700000000, -0.0210459500000000, 0.0149959400000000 ] - [ -0.0080441600000000, -0.0209409500000000, 0.0149578100000000 ] - [ -0.0038899900000000, -0.0063089200000000, -0.0037687400000000 ] - [ -0.0041872900000000, -0.0064102800000000, -0.0039672600000000 ] - [ -0.0040480400000000, -0.0065020200000000, -0.0038567600000000 ] - [ -0.0040934100000000, -0.0064904900000000, -0.0038203900000000 ] - [ 0.0117892600000000, 0.0192124200000000, 0.0019866700000000 ] - [ 0.0117849800000000, 0.0188070900000000, 0.0021710600000000 ] - [ 0.0118551700000000, 0.0190311400000000, 0.0019816300000000 ] - [ 0.0121427600000000, 0.0186723600000000, 0.0021626200000000 ] - [ -0.0043547700000000, 0.0063429400000000, -0.0062788500000000 ] - [ -0.0039639600000000, 0.0066509800000000, -0.0039556500000000 ] - [ -0.0038185400000000, 0.0063776800000000, -0.0029530000000000 ] - [ -0.0039953700000000, 0.0065321700000000, -0.0038519500000000 ] - [ 0.0017376000000000, 0.0070785700000000, 0.0016965000000000 ] - [ 0.0008792100000000, 0.0078885500000000, 0.0023152500000000 ] - [ 0.0017765100000000, 0.0070713500000000, 0.0018122700000000 ] - [ 0.0017397100000000, 0.0065190000000000, 0.0022023300000000 ] - [ 0.0041954600000000, 0.0066025700000000, -0.0038266400000000 ] - [ 0.0043879700000000, 0.0061529500000000, -0.0037847800000000 ] - [ 0.0040109900000000, 0.0064877600000000, -0.0038953000000000 ] - [ 0.0035666100000000, 0.0066206700000000, -0.0036477900000000 ] - [ 0.0077513000000000, -0.0208786900000000, 0.0151491300000000 ] - [ 0.0078389500000000, -0.0212456100000000, 0.0149709700000000 ] - [ 0.0079974800000000, -0.0209024700000000, 0.0148293300000000 ] - [ 0.0085988600000000, -0.0208783500000000, 0.0147202800000000 ] - [ 0.0079646600000000, 0.0211818300000000, 0.0149585300000000 ] - [ 0.0099575100000000, 0.0193504700000000, 0.0168778200000000 ] - [ 0.0079790400000000, 0.0210683900000000, 0.0148683500000000 ] - [ 0.0056816900000000, 0.0226276000000000, 0.0180233500000000 ] - [ 0.0017307800000000, -0.0069856100000000, 0.0017098300000000 ] - [ 0.0019945600000000, -0.0076429700000000, 0.0013883000000000 ] - [ 0.0017652300000000, -0.0069658100000000, 0.0018362500000000 ] - [ 0.0013273500000000, -0.0069216300000000, 0.0025347600000000 ] - [ 0.0041225500000000, -0.0062852100000000, -0.0036205100000000 ] - [ 0.0018539500000000, -0.0078272400000000, 0.0002042500000000 ] - [ 0.0040583200000000, -0.0063672500000000, -0.0038767400000000 ] - [ 0.0063785000000000, -0.0038180800000000, 0.0004585900000000 ] - [ -0.0119826700000000, 0.0189552000000000, 0.0019790600000000 ] - [ -0.0119252500000000, 0.0190869900000000, 0.0018740700000000 ] - [ -0.0118992400000000, 0.0188966500000000, 0.0020755500000000 ] - [ -0.0118437900000000, 0.0189978700000000, 0.0021408500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0055808600000000, -0.0002100800000000, -0.0021335700000000 ] - [ 0.0051744800000000, -0.0001887900000000, -0.0022132500000000 ] - [ 0.0054535400000000, -0.0004793400000000, -0.0018029100000000 ] - [ 0.0052342100000000, -0.0004938300000000, -0.0016245900000000 ] - [ -0.0055534700000000, 0.0003332500000000, -0.0017499600000000 ] - [ -0.0054330700000000, 0.0002471400000000, -0.0017253200000000 ] - [ -0.0054311600000000, 0.0004218600000000, -0.0019673000000000 ] - [ -0.0052375500000000, 0.0007106300000000, -0.0020215500000000 ] - [ 0.0051032200000000, -0.0001316300000000, -0.0022016200000000 ] - [ 0.0053935300000000, 0.0005807200000000, -0.0020237700000000 ] - [ 0.0052976100000000, 0.0003754400000000, -0.0015504300000000 ] - [ 0.0053352600000000, 0.0005407900000000, -0.0018254600000000 ] - [ -0.0052369200000000, -0.0001802100000000, -0.0017711100000000 ] - [ -0.0042111800000000, -0.0024453800000000, -0.0003215300000000 ] - [ -0.0053742700000000, -0.0002945800000000, -0.0018905800000000 ] - [ -0.0122809200000000, 0.0022623500000000, -0.0392339600000000 ] - [ 0.0276213200000000, -0.0032074200000000, -0.0162334900000000 ] - [ 0.0275105400000000, -0.0033359500000000, -0.0163303500000000 ] - [ 0.0276335900000000, -0.0032136000000000, -0.0161509700000000 ] - [ 0.0276552600000000, -0.0032385300000000, -0.0160715100000000 ] - [ -0.0275849000000000, -0.0031027800000000, -0.0164234000000000 ] - [ -0.0276149300000000, -0.0031097600000000, -0.0162008700000000 ] - [ -0.0288073600000000, -0.0035540200000000, -0.0156235600000000 ] - [ -0.0275551400000000, -0.0032487100000000, -0.0161457900000000 ] - [ -0.0276657900000000, 0.0029728900000000, -0.0163198800000000 ] - [ -0.0276545500000000, 0.0033231000000000, -0.0161836100000000 ] - [ -0.0274824300000000, 0.0033097700000000, -0.0161039600000000 ] - [ -0.0275956800000000, 0.0032566500000000, -0.0161510800000000 ] - [ 0.0280038300000000, 0.0030940500000000, -0.0163658700000000 ] - [ 0.0321912000000000, 0.0099837300000000, -0.0168471300000000 ] - [ 0.0276334500000000, 0.0032554500000000, -0.0161649300000000 ] - [ 0.0274391600000000, 0.0029048200000000, -0.0158015000000000 ] - [ -0.0054547800000000, -0.0002144800000000, 0.0032155300000000 ] - [ -0.0054233300000000, -0.0001291700000000, 0.0031127200000000 ] - [ -0.0052957900000000, -0.0003844100000000, 0.0034796700000000 ] - [ -0.0052908200000000, -0.0002552700000000, 0.0035180700000000 ] - [ 0.0050933400000000, 0.0000875400000000, 0.0036899400000000 ] - [ 0.0033853600000000, -0.0003442900000000, 0.0037789300000000 ] - [ 0.0053108400000000, -0.0002163300000000, 0.0031943400000000 ] - [ 0.0076974600000000, -0.0006566500000000, 0.0025337100000000 ] - [ 0.0074781400000000, -0.0188299500000000, -0.0249557800000000 ] - [ -0.0047300100000000, 0.0009862400000000, 0.0025934600000000 ] - [ -0.0047845800000000, 0.0012954800000000, 0.0066248500000000 ] - [ -0.0052328400000000, 0.0004904700000000, 0.0035117100000000 ] - [ 0.0052022700000000, 0.0006069600000000, 0.0035663200000000 ] - [ 0.0051537200000000, -0.0011639600000000, 0.0034158200000000 ] - [ 0.0052581400000000, 0.0003364300000000, 0.0031829200000000 ] - [ 0.0049604300000000, 0.0013515400000000, 0.0029621700000000 ] - [ -0.0284935900000000, 0.0023687400000000, 0.0931616100000000 ] - [ -0.0120875600000000, -0.0192765400000000, 0.0021795500000000 ] - [ -0.0119713800000000, -0.0189354500000000, 0.0014330300000000 ] - [ -0.0118463000000000, -0.0191052400000000, 0.0018886100000000 ] - [ 0.0122844200000000, -0.0189491000000000, 0.0017932700000000 ] - [ 0.0119134900000000, -0.0188522300000000, 0.0020879500000000 ] - [ 0.0117445900000000, -0.0190659500000000, 0.0020646000000000 ] - [ 0.0118334900000000, -0.0192143600000000, 0.0017924000000000 ] - [ 0.0032777100000000, -0.0017731400000000, -0.0084994200000000 ] - [ -0.0017668800000000, 0.0068443900000000, 0.0020095200000000 ] - [ -0.0027065800000000, 0.0061828700000000, -0.0041541300000000 ] - [ -0.0017921700000000, 0.0069805900000000, 0.0016398200000000 ] - [ -0.0016696700000000, -0.0070273900000000, 0.0019390400000000 ] - [ -0.0017348300000000, -0.0070304200000000, 0.0018706100000000 ] - [ -0.0018289700000000, -0.0069839000000000, 0.0016253400000000 ] - [ -0.0018321300000000, -0.0071544000000000, 0.0015647600000000 ] - [ -0.0083875200000000, 0.0232764300000000, 0.0179521900000000 ] - [ -0.0077341600000000, 0.0197257200000000, 0.0151688900000000 ] - [ -0.0079602200000000, 0.0212527600000000, 0.0135331800000000 ] - [ -0.0079548500000000, 0.0208757200000000, 0.0147595700000000 ] - [ -0.0079315700000000, -0.0209625900000000, 0.0149649900000000 ] - [ -0.0079712000000000, -0.0211060800000000, 0.0149408600000000 ] - [ -0.0080081600000000, -0.0209894100000000, 0.0148498600000000 ] - [ -0.0079844900000000, -0.0210906500000000, 0.0148808800000000 ] - [ -0.0042428600000000, -0.0066665000000000, -0.0039941800000000 ] - [ -0.0039392600000000, -0.0065920600000000, -0.0038097400000000 ] - [ -0.0040866200000000, -0.0064794700000000, -0.0039132000000000 ] - [ -0.0040422200000000, -0.0064844400000000, -0.0039502200000000 ] - [ 0.0119325700000000, 0.0187362000000000, 0.0020289400000000 ] - [ 0.0119366300000000, 0.0191409300000000, 0.0018382700000000 ] - [ 0.0118623400000000, 0.0189174000000000, 0.0020298500000000 ] - [ 0.0115746500000000, 0.0192776700000000, 0.0018349800000000 ] - [ -0.0038014800000000, 0.0066528000000000, -0.0014757900000000 ] - [ -0.0041644400000000, 0.0063356400000000, -0.0038152400000000 ] - [ -0.0043130700000000, 0.0066003900000000, -0.0048136800000000 ] - [ -0.0041342100000000, 0.0064546100000000, -0.0039192500000000 ] - [ 0.0018302900000000, 0.0070017100000000, 0.0017550300000000 ] - [ 0.0026407000000000, 0.0062556300000000, 0.0011299300000000 ] - [ 0.0017908200000000, 0.0070143600000000, 0.0016354400000000 ] - [ 0.0018255900000000, 0.0075633200000000, 0.0012365200000000 ] - [ 0.0039406000000000, 0.0063694700000000, -0.0039418300000000 ] - [ 0.0037498100000000, 0.0068201900000000, -0.0039808300000000 ] - [ 0.0041212300000000, 0.0064881600000000, -0.0038739100000000 ] - [ 0.0045661600000000, 0.0063532400000000, -0.0041109800000000 ] - [ 0.0082637400000000, -0.0211549900000000, 0.0146963900000000 ] - [ 0.0081708500000000, -0.0207885900000000, 0.0148742900000000 ] - [ 0.0080248700000000, -0.0211297400000000, 0.0150173200000000 ] - [ 0.0074250600000000, -0.0211556700000000, 0.0151200600000000 ] - [ 0.0080436100000000, 0.0208518800000000, 0.0148864700000000 ] - [ 0.0060189900000000, 0.0227075800000000, 0.0129364100000000 ] - [ 0.0080651500000000, 0.0209642700000000, 0.0149643800000000 ] - [ 0.0103393400000000, 0.0193987500000000, 0.0118540800000000 ] - [ 0.0018351100000000, -0.0071011100000000, 0.0017361800000000 ] - [ 0.0015519400000000, -0.0064484200000000, 0.0020527000000000 ] - [ 0.0018032100000000, -0.0071207100000000, 0.0016094900000000 ] - [ 0.0022389600000000, -0.0071545800000000, 0.0009159700000000 ] - [ 0.0040184500000000, -0.0066777100000000, -0.0041455900000000 ] - [ 0.0062864400000000, -0.0051403800000000, -0.0079880900000000 ] - [ 0.0040684100000000, -0.0066345800000000, -0.0038969800000000 ] - [ 0.0017743200000000, -0.0091195100000000, -0.0081675800000000 ] - [ -0.0117403200000000, 0.0189910800000000, 0.0020279800000000 ] - [ -0.0117965700000000, 0.0188645600000000, 0.0021344800000000 ] - [ -0.0118214100000000, 0.0190490700000000, 0.0019279100000000 ] - [ -0.0118781400000000, 0.0189510300000000, 0.0018574500000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0050235500000000, -0.0007028800000000, -0.0017606900000000 ] - [ 0.0053996600000000, -0.0003349600000000, -0.0016782800000000 ] - [ 0.0055440900000000, -0.0003566400000000, -0.0019298600000000 ] - [ 0.0054627100000000, -0.0002790800000000, -0.0019406100000000 ] - [ -0.0058666300000000, 0.0002872000000000, -0.0017201200000000 ] - [ -0.0056511800000000, 0.0007739400000000, -0.0019403500000000 ] - [ -0.0056830200000000, 0.0004382300000000, -0.0019049800000000 ] - [ -0.0054429800000000, 0.0004282300000000, -0.0018836000000000 ] - [ 0.0043495300000000, -0.0008374400000000, -0.0019879000000000 ] - [ 0.0052977600000000, 0.0005453300000000, -0.0018706700000000 ] - [ 0.0054711400000000, 0.0006091000000000, -0.0021607600000000 ] - [ 0.0053012000000000, 0.0005282300000000, -0.0019609500000000 ] - [ -0.0052214500000000, -0.0003904400000000, -0.0019136200000000 ] - [ -0.0043189800000000, -0.0119690000000000, 0.0024769300000000 ] - [ -0.0053157600000000, -0.0003722200000000, -0.0018528700000000 ] - [ -0.0052369200000000, -0.0007558100000000, -0.0006213200000000 ] - [ 0.0275805700000000, -0.0031778100000000, -0.0161373700000000 ] - [ 0.0275400700000000, -0.0032873400000000, -0.0160949500000000 ] - [ 0.0275844100000000, -0.0032200600000000, -0.0162110500000000 ] - [ 0.0275311200000000, -0.0032795500000000, -0.0162223700000000 ] - [ -0.0276236700000000, -0.0032265300000000, -0.0176388100000000 ] - [ -0.0275586700000000, -0.0032103700000000, -0.0161651800000000 ] - [ -0.0066151900000000, -0.0031777500000000, -0.0273847700000000 ] - [ -0.0275485800000000, -0.0032563900000000, -0.0161356200000000 ] - [ -0.0276676900000000, 0.0031988300000000, -0.0161519600000000 ] - [ -0.0276111100000000, 0.0032483800000000, -0.0161820500000000 ] - [ -0.0273680400000000, 0.0028870600000000, -0.0161783700000000 ] - [ -0.0277559400000000, 0.0032908500000000, -0.0162240200000000 ] - [ 0.0276386800000000, 0.0033430300000000, -0.0162075300000000 ] - [ 0.0277119300000000, 0.0033346500000000, -0.0162887600000000 ] - [ 0.0275900900000000, 0.0033219400000000, -0.0161758300000000 ] - [ 0.0276626300000000, 0.0032512100000000, -0.0161128100000000 ] - [ -0.0058477100000000, -0.0002796000000000, 0.0034907200000000 ] - [ -0.0053749400000000, -0.0002519700000000, 0.0034247500000000 ] - [ -0.0054786500000000, -0.0002504200000000, 0.0031977900000000 ] - [ -0.0053474800000000, -0.0001956500000000, 0.0032710900000000 ] - [ 0.0059588500000000, 0.0003780600000000, 0.0035080000000000 ] - [ 0.0063239900000000, -0.0019901100000000, 0.0036884900000000 ] - [ 0.0057520700000000, 0.0002708000000000, 0.0034329700000000 ] - [ 0.0061634900000000, -0.0008900800000000, 0.0031119800000000 ] - [ 0.0117871900000000, 0.0000862800000000, 0.0135384400000000 ] - [ -0.0051469400000000, 0.0003482900000000, 0.0033093200000000 ] - [ -0.0064777100000000, -0.0004642800000000, 0.0030458300000000 ] - [ -0.0052020200000000, 0.0003817100000000, 0.0032524200000000 ] - [ 0.0061780500000000, 0.0006918000000000, 0.0030512500000000 ] - [ 0.0054225500000000, 0.0019489500000000, 0.0012809900000000 ] - [ 0.0051698900000000, 0.0002680700000000, 0.0032962700000000 ] - [ 0.0050932300000000, 0.0005049100000000, 0.0032278300000000 ] - [ -0.0132557400000000, -0.0205989700000000, -0.0029911800000000 ] - [ -0.0118876700000000, -0.0189746500000000, 0.0020211100000000 ] - [ -0.0115812600000000, -0.0195091100000000, 0.0029019500000000 ] - [ -0.0118542700000000, -0.0189830300000000, 0.0019938200000000 ] - [ 0.0129704700000000, -0.0174497300000000, 0.0028717600000000 ] - [ 0.0119818900000000, -0.0194369600000000, 0.0020951200000000 ] - [ 0.0118838900000000, -0.0189479700000000, 0.0020452400000000 ] - [ 0.0118770700000000, -0.0189937800000000, 0.0019917100000000 ] - [ -0.0587522700000000, 0.0224048400000000, -0.0071212600000000 ] - [ -0.0020304300000000, 0.0070442100000000, 0.0017123300000000 ] - [ -0.0012724600000000, 0.0071503600000000, 0.0020355900000000 ] - [ -0.0018331100000000, 0.0070629100000000, 0.0017419700000000 ] - [ -0.0017942500000000, -0.0070202500000000, 0.0016289200000000 ] - [ -0.0017342100000000, -0.0070656400000000, 0.0016765700000000 ] - [ -0.0016868400000000, -0.0070035000000000, 0.0017711000000000 ] - [ -0.0017552600000000, -0.0070554800000000, 0.0017726500000000 ] - [ -0.0101494900000000, 0.0222780900000000, 0.0125569400000000 ] - [ -0.0081217000000000, 0.0209284200000000, 0.0148939800000000 ] - [ -0.0076309700000000, 0.0211227600000000, 0.0147845900000000 ] - [ -0.0080675200000000, 0.0209226900000000, 0.0149327500000000 ] - [ -0.0076523800000000, -0.0210555100000000, 0.0148573500000000 ] - [ -0.0079618400000000, -0.0210703300000000, 0.0148750800000000 ] - [ -0.0079679800000000, -0.0210504900000000, 0.0150604700000000 ] - [ -0.0079823900000000, -0.0210550100000000, 0.0149181300000000 ] - [ -0.0037327400000000, -0.0064934900000000, -0.0039184000000000 ] - [ -0.0039565700000000, -0.0065576700000000, -0.0039311800000000 ] - [ -0.0039308100000000, -0.0064994200000000, -0.0038818800000000 ] - [ -0.0039643500000000, -0.0065146900000000, -0.0038706700000000 ] - [ 0.0118801900000000, 0.0186693600000000, 0.0020612000000000 ] - [ 0.0158690000000000, 0.0234731300000000, 0.0017899800000000 ] - [ 0.0117933700000000, 0.0187561900000000, 0.0020288900000000 ] - [ 0.0117206900000000, 0.0194388800000000, 0.0024511200000000 ] - [ -0.0005159800000000, 0.0061678100000000, 0.0063766900000000 ] - [ -0.0041604700000000, 0.0064506400000000, -0.0039011700000000 ] - [ -0.0016404400000000, 0.0062488700000000, -0.0043086900000000 ] - [ -0.0041386600000000, 0.0064705900000000, -0.0038663500000000 ] - [ 0.0017903500000000, 0.0069840000000000, 0.0017309600000000 ] - [ 0.0017402200000000, 0.0072123400000000, 0.0018592800000000 ] - [ 0.0017291300000000, 0.0070857600000000, 0.0019310100000000 ] - [ 0.0017847500000000, 0.0069185200000000, 0.0018953700000000 ] - [ 0.0052185900000000, 0.0069232700000000, -0.0038633300000000 ] - [ 0.0052173700000000, 0.0054646300000000, -0.0036136700000000 ] - [ 0.0041563700000000, 0.0064792800000000, -0.0038832900000000 ] - [ 0.0041397100000000, 0.0064319800000000, -0.0038593800000000 ] - [ 0.0115165600000000, -0.0238543700000000, 0.0147095000000000 ] - [ 0.0081624600000000, -0.0208567200000000, 0.0149261800000000 ] - [ 0.0080536200000000, -0.0216132700000000, 0.0152687800000000 ] - [ 0.0078945000000000, -0.0207948000000000, 0.0149661100000000 ] - [ 0.0081186300000000, 0.0213430000000000, 0.0150097000000000 ] - [ 0.0107224200000000, 0.0166385700000000, 0.0172457500000000 ] - [ 0.0080597600000000, 0.0209912900000000, 0.0149026200000000 ] - [ 0.0081915300000000, 0.0208635900000000, 0.0147858200000000 ] - [ 0.0017710500000000, -0.0070902800000000, 0.0016039400000000 ] - [ 0.0017140200000000, -0.0068255800000000, 0.0019009900000000 ] - [ 0.0017750900000000, -0.0070994000000000, 0.0016219700000000 ] - [ 0.0017101100000000, -0.0069445300000000, 0.0015444800000000 ] - [ 0.0039901900000000, -0.0067828900000000, -0.0038891900000000 ] - [ 0.0042463100000000, -0.0055582900000000, -0.0035714600000000 ] - [ 0.0038708300000000, -0.0065367100000000, -0.0039837200000000 ] - [ 0.0034935100000000, -0.0066616600000000, -0.0041863800000000 ] - [ -0.0116566100000000, 0.0190238200000000, 0.0018819300000000 ] - [ -0.0118483500000000, 0.0189450900000000, 0.0019521700000000 ] - [ -0.0118330000000000, 0.0189769700000000, 0.0020500700000000 ] - [ -0.0118708800000000, 0.0188736200000000, 0.0020405500000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0057177600000000, -0.0001498100000000, -0.0019990500000000 ] - [ 0.0053377900000000, -0.0005225900000000, -0.0020911900000000 ] - [ 0.0052039300000000, -0.0005025300000000, -0.0018369600000000 ] - [ 0.0052754600000000, -0.0005798100000000, -0.0018268400000000 ] - [ -0.0048552900000000, 0.0005588700000000, -0.0020459100000000 ] - [ -0.0050800100000000, 0.0000752100000000, -0.0018241700000000 ] - [ -0.0050515300000000, 0.0004146700000000, -0.0018621500000000 ] - [ -0.0052914200000000, 0.0004263300000000, -0.0018835100000000 ] - [ 0.0063896500000000, 0.0016847000000000, -0.0017687900000000 ] - [ 0.0054417100000000, 0.0003082400000000, -0.0018931700000000 ] - [ 0.0052797100000000, 0.0002606100000000, -0.0016138100000000 ] - [ 0.0054392900000000, 0.0003231500000000, -0.0018071800000000 ] - [ -0.0055153300000000, -0.0004667800000000, -0.0018535500000000 ] - [ -0.0062757200000000, 0.0110204600000000, -0.0062495800000000 ] - [ -0.0054195600000000, -0.0004844200000000, -0.0019130500000000 ] - [ -0.0054949900000000, -0.0000940400000000, -0.0031458100000000 ] - [ 0.0276554600000000, -0.0032999000000000, -0.0162259300000000 ] - [ 0.0277032500000000, -0.0031751700000000, -0.0162704300000000 ] - [ 0.0276527900000000, -0.0032579400000000, -0.0161449800000000 ] - [ 0.0277086200000000, -0.0031964100000000, -0.0161366500000000 ] - [ -0.0276132000000000, -0.0032450800000000, -0.0147321600000000 ] - [ -0.0276818600000000, -0.0032510700000000, -0.0161939200000000 ] - [ -0.0474977800000000, -0.0033457500000000, -0.0056004100000000 ] - [ -0.0276912500000000, -0.0032233600000000, -0.0162181400000000 ] - [ -0.0275678800000000, 0.0032780200000000, -0.0162068700000000 ] - [ -0.0276157000000000, 0.0032159800000000, -0.0161810600000000 ] - [ -0.0278815800000000, 0.0035942400000000, -0.0161879600000000 ] - [ -0.0274873000000000, 0.0031938400000000, -0.0161185200000000 ] - [ 0.0276053100000000, 0.0031384300000000, -0.0161417200000000 ] - [ 0.0275181400000000, 0.0031409500000000, -0.0160689000000000 ] - [ 0.0276419700000000, 0.0031445500000000, -0.0161830300000000 ] - [ 0.0275731900000000, 0.0032207300000000, -0.0162465800000000 ] - [ -0.0047223300000000, -0.0002898100000000, 0.0031135200000000 ] - [ -0.0051981900000000, -0.0003302000000000, 0.0031663200000000 ] - [ -0.0050860300000000, -0.0003188900000000, 0.0033962800000000 ] - [ -0.0052278600000000, -0.0003771500000000, 0.0033215400000000 ] - [ 0.0045983700000000, -0.0009651200000000, 0.0030836500000000 ] - [ 0.0042563700000000, 0.0014324500000000, 0.0029016900000000 ] - [ 0.0048149700000000, -0.0008541400000000, 0.0031624300000000 ] - [ 0.0044012400000000, 0.0003182900000000, 0.0034832300000000 ] - [ -0.0224938400000000, 0.0003829900000000, -0.0074244400000000 ] - [ -0.0054322100000000, 0.0002227100000000, 0.0032836700000000 ] - [ -0.0041891300000000, 0.0010440400000000, 0.0035625900000000 ] - [ -0.0053742500000000, 0.0002039300000000, 0.0033456700000000 ] - [ 0.0043745800000000, -0.0001474800000000, 0.0035338500000000 ] - [ 0.0051322600000000, -0.0013882400000000, 0.0053459500000000 ] - [ 0.0054112600000000, 0.0003075800000000, 0.0032912800000000 ] - [ 0.0054849800000000, 0.0000801200000000, 0.0033662300000000 ] - [ -0.0104569300000000, -0.0173106500000000, 0.0070364400000000 ] - [ -0.0118330100000000, -0.0189688300000000, 0.0020322500000000 ] - [ -0.0121307200000000, -0.0184322700000000, 0.0010509900000000 ] - [ -0.0118646200000000, -0.0189572300000000, 0.0019853200000000 ] - [ 0.0107219200000000, -0.0205257500000000, 0.0011170400000000 ] - [ 0.0117335500000000, -0.0184954600000000, 0.0019778700000000 ] - [ 0.0118397300000000, -0.0189974900000000, 0.0019584600000000 ] - [ 0.0118428000000000, -0.0189467600000000, 0.0019878400000000 ] - [ 0.0540022800000000, -0.0080777700000000, 0.0115791300000000 ] - [ -0.0015319800000000, 0.0070115000000000, 0.0017385600000000 ] - [ -0.0022825500000000, 0.0069495600000000, 0.0014024600000000 ] - [ -0.0017457100000000, 0.0070688500000000, 0.0016844400000000 ] - [ -0.0017712400000000, -0.0070499500000000, 0.0018131200000000 ] - [ -0.0018249900000000, -0.0070043900000000, 0.0017757400000000 ] - [ -0.0018740100000000, -0.0070629100000000, 0.0016781600000000 ] - [ -0.0018125200000000, -0.0070215100000000, 0.0016739400000000 ] - [ -0.0058618500000000, 0.0197342700000000, 0.0172882400000000 ] - [ -0.0079553900000000, 0.0210932800000000, 0.0149245200000000 ] - [ -0.0083962200000000, 0.0208943100000000, 0.0150385300000000 ] - [ -0.0079375900000000, 0.0210955900000000, 0.0149185900000000 ] - [ -0.0083675100000000, -0.0209679400000000, 0.0149838000000000 ] - [ -0.0080724300000000, -0.0209448600000000, 0.0149670100000000 ] - [ -0.0080384700000000, -0.0209734800000000, 0.0147908300000000 ] - [ -0.0080472100000000, -0.0209644200000000, 0.0149195500000000 ] - [ -0.0044052200000000, -0.0064715900000000, -0.0038475900000000 ] - [ -0.0041480100000000, -0.0064745800000000, -0.0038459300000000 ] - [ -0.0042046400000000, -0.0064769200000000, -0.0038815100000000 ] - [ -0.0041706700000000, -0.0064436000000000, -0.0038934900000000 ] - [ 0.0118470600000000, 0.0192782000000000, 0.0019531600000000 ] - [ 0.0079245500000000, 0.0145439800000000, 0.0022324000000000 ] - [ 0.0119228100000000, 0.0191864600000000, 0.0019840700000000 ] - [ 0.0120035700000000, 0.0184981700000000, 0.0015438300000000 ] - [ -0.0075504000000000, 0.0067928200000000, -0.0140189600000000 ] - [ -0.0039566900000000, 0.0065318600000000, -0.0038641600000000 ] - [ -0.0064627000000000, 0.0066982000000000, -0.0034339100000000 ] - [ -0.0039815200000000, 0.0065171600000000, -0.0038994100000000 ] - [ 0.0017759900000000, 0.0070839100000000, 0.0017213100000000 ] - [ 0.0018434400000000, 0.0069251500000000, 0.0015635000000000 ] - [ 0.0018367100000000, 0.0069982400000000, 0.0015096100000000 ] - [ 0.0017745100000000, 0.0071414900000000, 0.0015398600000000 ] - [ 0.0028985400000000, 0.0060391900000000, -0.0038991800000000 ] - [ 0.0029086600000000, 0.0075077100000000, -0.0041485800000000 ] - [ 0.0039694800000000, 0.0064817100000000, -0.0038778000000000 ] - [ 0.0039844700000000, 0.0065434300000000, -0.0039028400000000 ] - [ 0.0045518700000000, -0.0182275600000000, 0.0151557500000000 ] - [ 0.0078346400000000, -0.0211725600000000, 0.0149210800000000 ] - [ 0.0079605400000000, -0.0204066900000000, 0.0145884200000000 ] - [ 0.0081278300000000, -0.0212266300000000, 0.0148802100000000 ] - [ 0.0078806500000000, 0.0206730400000000, 0.0148352500000000 ] - [ 0.0052549200000000, 0.0254354900000000, 0.0125862300000000 ] - [ 0.0080051200000000, 0.0210294600000000, 0.0149197600000000 ] - [ 0.0078507100000000, 0.0211526000000000, 0.0150545800000000 ] - [ 0.0017934700000000, -0.0070022100000000, 0.0018375200000000 ] - [ 0.0018533600000000, -0.0072540000000000, 0.0015450200000000 ] - [ 0.0017947000000000, -0.0069847400000000, 0.0018191500000000 ] - [ 0.0018504000000000, -0.0071220800000000, 0.0019047300000000 ] - [ 0.0041518900000000, -0.0061633400000000, -0.0038728000000000 ] - [ 0.0038848600000000, -0.0074266500000000, -0.0041883600000000 ] - [ 0.0042427400000000, -0.0064846100000000, -0.0037897200000000 ] - [ 0.0046326300000000, -0.0063346300000000, -0.0035794800000000 ] - [ -0.0120705300000000, 0.0189144600000000, 0.0021114400000000 ] - [ -0.0118702500000000, 0.0189974400000000, 0.0020489800000000 ] - [ -0.0118931900000000, 0.0189599500000000, 0.0019539500000000 ] - [ -0.0118554600000000, 0.0190711500000000, 0.0019496000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0037303100000000, -0.0005921300000000, -0.0023091400000000 ] - [ 0.0053861400000000, -0.0006314300000000, -0.0020404100000000 ] - [ 0.0059407600000000, -0.0001362300000000, -0.0016504200000000 ] - [ 0.0053795000000000, -0.0005877000000000, -0.0018678700000000 ] - [ -0.0051645800000000, 0.0008356600000000, -0.0020816900000000 ] - [ -0.0054744600000000, -0.0001131800000000, -0.0016681200000000 ] - [ -0.0053207000000000, 0.0005063600000000, -0.0018541100000000 ] - [ -0.0053874100000000, 0.0003375400000000, -0.0018913500000000 ] - [ 0.0054003900000000, 0.0011206200000000, -0.0026778300000000 ] - [ 0.0053995300000000, 0.0002148800000000, -0.0018099600000000 ] - [ 0.0054311200000000, 0.0007528500000000, -0.0017140200000000 ] - [ 0.0053810800000000, 0.0002581700000000, -0.0018271900000000 ] - [ -0.0054567400000000, -0.0006976400000000, -0.0018808900000000 ] - [ -0.0168048300000000, 0.0426359000000000, -0.0168072100000000 ] - [ -0.0053606100000000, -0.0006353900000000, -0.0018739400000000 ] - [ -0.0059863300000000, -0.0002919300000000, -0.0040823800000000 ] - [ 0.0275508000000000, -0.0032809300000000, -0.0161103800000000 ] - [ 0.0277111400000000, -0.0031772900000000, -0.0162898500000000 ] - [ 0.0275755400000000, -0.0032606400000000, -0.0161757000000000 ] - [ 0.0276901200000000, -0.0032026100000000, -0.0161529900000000 ] - [ -0.0275866700000000, -0.0031475800000000, -0.0157429500000000 ] - [ -0.0276423700000000, -0.0032941900000000, -0.0161895800000000 ] - [ -0.0269380700000000, -0.0057441900000000, -0.0163413200000000 ] - [ -0.0276289100000000, -0.0035120600000000, -0.0161622400000000 ] - [ -0.0275966200000000, 0.0034193700000000, -0.0161392000000000 ] - [ -0.0276299200000000, 0.0031562100000000, -0.0161863900000000 ] - [ -0.0275714200000000, 0.0035218000000000, -0.0161401800000000 ] - [ -0.0276297300000000, 0.0030777200000000, -0.0161675700000000 ] - [ 0.0279260300000000, 0.0026292400000000, -0.0163542000000000 ] - [ 0.0274334600000000, 0.0028427000000000, -0.0167491600000000 ] - [ 0.0274550200000000, 0.0033812800000000, -0.0161213600000000 ] - [ 0.0277595300000000, 0.0033842000000000, -0.0162006200000000 ] - [ -0.0054132500000000, -0.0002799300000000, 0.0031365900000000 ] - [ -0.0052479600000000, -0.0005634000000000, 0.0031500700000000 ] - [ -0.0052168900000000, 0.0000511400000000, 0.0033884200000000 ] - [ -0.0052831500000000, -0.0006149600000000, 0.0032970300000000 ] - [ 0.0052600600000000, -0.0007753400000000, 0.0029086100000000 ] - [ 0.0025591300000000, -0.0000480500000000, 0.0043202800000000 ] - [ 0.0055065400000000, -0.0004129500000000, 0.0033335700000000 ] - [ 0.0046908100000000, 0.0001234900000000, 0.0031527200000000 ] - [ -0.0055368100000000, 0.0207725100000000, 0.0177853100000000 ] - [ -0.0052927200000000, -0.0001414400000000, 0.0032058300000000 ] - [ -0.0057777100000000, -0.0014509100000000, 0.0033921500000000 ] - [ -0.0053512600000000, -0.0000568400000000, 0.0034052200000000 ] - [ 0.0065823100000000, -0.0001470300000000, 0.0030581200000000 ] - [ 0.0047447300000000, -0.0013707300000000, 0.0049089400000000 ] - [ 0.0051724100000000, 0.0000032300000000, 0.0034210600000000 ] - [ 0.0055254500000000, -0.0001181500000000, 0.0033042200000000 ] - [ -0.0122438300000000, -0.0183944400000000, 0.0107676900000000 ] - [ -0.0120215700000000, -0.0187593500000000, 0.0022119700000000 ] - [ -0.0122091800000000, -0.0182671400000000, 0.0028774100000000 ] - [ -0.0118176400000000, -0.0187819000000000, 0.0020655000000000 ] - [ 0.0127951700000000, -0.0172387800000000, 0.0028210300000000 ] - [ 0.0119668700000000, -0.0187416000000000, 0.0020615300000000 ] - [ 0.0119475300000000, -0.0189025300000000, 0.0014786800000000 ] - [ 0.0118515800000000, -0.0189001900000000, 0.0020255000000000 ] - [ 0.0139672100000000, -0.0701670100000000, 0.0079353800000000 ] - [ -0.0017654100000000, 0.0074591500000000, 0.0016187200000000 ] - [ -0.0016950300000000, 0.0077747300000000, 0.0020294600000000 ] - [ -0.0018045500000000, 0.0071881400000000, 0.0016018000000000 ] - [ -0.0017966600000000, -0.0071710800000000, 0.0017338200000000 ] - [ -0.0017477800000000, -0.0068346400000000, 0.0018422700000000 ] - [ -0.0018091800000000, -0.0071275100000000, 0.0016614400000000 ] - [ -0.0017662900000000, -0.0069436400000000, 0.0017308300000000 ] - [ -0.0055848600000000, 0.0229173200000000, 0.0051921700000000 ] - [ -0.0078999000000000, 0.0212594200000000, 0.0148851600000000 ] - [ -0.0081729200000000, 0.0211504600000000, 0.0144125500000000 ] - [ -0.0079567300000000, 0.0211781700000000, 0.0149322400000000 ] - [ -0.0079981600000000, -0.0212340900000000, 0.0150044300000000 ] - [ -0.0080763200000000, -0.0208122800000000, 0.0149650500000000 ] - [ -0.0079741300000000, -0.0211687000000000, 0.0148842200000000 ] - [ -0.0080824500000000, -0.0208501300000000, 0.0149218400000000 ] - [ -0.0037663000000000, -0.0063795700000000, -0.0037911700000000 ] - [ -0.0041163900000000, -0.0064007600000000, -0.0038483400000000 ] - [ -0.0041143400000000, -0.0066683800000000, -0.0039518900000000 ] - [ -0.0041062300000000, -0.0063924600000000, -0.0038930500000000 ] - [ 0.0118046100000000, 0.0194084500000000, 0.0019428800000000 ] - [ 0.0130998200000000, 0.0199132100000000, 0.0025942000000000 ] - [ 0.0117733900000000, 0.0191314400000000, 0.0019284900000000 ] - [ 0.0119032200000000, 0.0185170000000000, 0.0018746300000000 ] - [ -0.0058321300000000, 0.0038951100000000, -0.0058950100000000 ] - [ -0.0040181900000000, 0.0065752700000000, -0.0038863300000000 ] - [ -0.0043493800000000, 0.0062081200000000, -0.0035620400000000 ] - [ -0.0040276500000000, 0.0065955100000000, -0.0038910600000000 ] - [ 0.0018920500000000, 0.0070923400000000, 0.0015427300000000 ] - [ 0.0017478600000000, 0.0071147500000000, 0.0016388000000000 ] - [ 0.0016507900000000, 0.0070978600000000, 0.0020024100000000 ] - [ 0.0018314200000000, 0.0070904200000000, 0.0015279200000000 ] - [ 0.0048199600000000, 0.0069606900000000, -0.0037600800000000 ] - [ 0.0031238800000000, 0.0073317000000000, -0.0041969000000000 ] - [ 0.0041897000000000, 0.0065181900000000, -0.0038995300000000 ] - [ 0.0039619200000000, 0.0065703500000000, -0.0038988000000000 ] - [ 0.0065478400000000, -0.0194803200000000, 0.0147963600000000 ] - [ 0.0083663800000000, -0.0207802800000000, 0.0148639300000000 ] - [ 0.0080386100000000, -0.0210333800000000, 0.0148925200000000 ] - [ 0.0081612400000000, -0.0210406300000000, 0.0149527000000000 ] - [ 0.0077328400000000, 0.0212559400000000, 0.0149072000000000 ] - [ 0.0051273200000000, 0.0255251900000000, 0.0127117000000000 ] - [ 0.0079739900000000, 0.0211579700000000, 0.0148782300000000 ] - [ 0.0075596200000000, 0.0212848300000000, 0.0154141300000000 ] - [ 0.0017282900000000, -0.0069760300000000, 0.0016954500000000 ] - [ 0.0018686300000000, -0.0071897100000000, 0.0018434300000000 ] - [ 0.0017423000000000, -0.0069790300000000, 0.0018942700000000 ] - [ 0.0019935500000000, -0.0071851900000000, 0.0013604200000000 ] - [ 0.0037724600000000, -0.0042550100000000, -0.0035864000000000 ] - [ 0.0060101100000000, -0.0009918900000000, -0.0052353700000000 ] - [ 0.0039384700000000, -0.0064189300000000, -0.0039618200000000 ] - [ 0.0044311400000000, -0.0064085200000000, -0.0035268200000000 ] - [ -0.0118573400000000, 0.0188518500000000, 0.0020092400000000 ] - [ -0.0118677800000000, 0.0191252500000000, 0.0020115400000000 ] - [ -0.0119117900000000, 0.0187930600000000, 0.0020540200000000 ] - [ -0.0118224500000000, 0.0191931600000000, 0.0018788600000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0070028200000000, -0.0002671000000000, -0.0014584800000000 ] - [ 0.0053522000000000, -0.0002235600000000, -0.0017297900000000 ] - [ 0.0047997200000000, -0.0007215100000000, -0.0021165900000000 ] - [ 0.0053591900000000, -0.0002672900000000, -0.0019022100000000 ] - [ -0.0055718700000000, 0.0000135400000000, -0.0016869100000000 ] - [ -0.0052620800000000, 0.0009652000000000, -0.0021000100000000 ] - [ -0.0054130200000000, 0.0003464600000000, -0.0019158600000000 ] - [ -0.0053475300000000, 0.0005160100000000, -0.0018787700000000 ] - [ 0.0053416600000000, -0.0002635200000000, -0.0010963000000000 ] - [ 0.0053403700000000, 0.0006374300000000, -0.0019613000000000 ] - [ 0.0053037000000000, 0.0000933900000000, -0.0020524400000000 ] - [ 0.0053572400000000, 0.0005948700000000, -0.0019414200000000 ] - [ -0.0052790900000000, -0.0001614600000000, -0.0018901800000000 ] - [ 0.0054577900000000, -0.0419155400000000, 0.0120596500000000 ] - [ -0.0053754100000000, -0.0002203600000000, -0.0018950700000000 ] - [ -0.0047561400000000, -0.0005615700000000, 0.0003088300000000 ] - [ 0.0276915900000000, -0.0031940200000000, -0.0162492000000000 ] - [ 0.0275324700000000, -0.0032933800000000, -0.0160690500000000 ] - [ 0.0276659700000000, -0.0032128800000000, -0.0161800900000000 ] - [ 0.0275516000000000, -0.0032712500000000, -0.0162052400000000 ] - [ -0.0276538300000000, -0.0033232600000000, -0.0166098500000000 ] - [ -0.0276014900000000, -0.0031752900000000, -0.0161692700000000 ] - [ -0.0284687200000000, -0.0007122300000000, -0.0159514600000000 ] - [ -0.0276138500000000, -0.0029629300000000, -0.0161938600000000 ] - [ -0.0276465000000000, 0.0030541400000000, -0.0162184000000000 ] - [ -0.0276103200000000, 0.0033153100000000, -0.0161723600000000 ] - [ -0.0276719700000000, 0.0029501700000000, -0.0162193300000000 ] - [ -0.0276150900000000, 0.0033997700000000, -0.0161857600000000 ] - [ 0.0273175900000000, 0.0038396900000000, -0.0159919000000000 ] - [ 0.0278028300000000, 0.0036336700000000, -0.0156099600000000 ] - [ 0.0277852500000000, 0.0030912100000000, -0.0162359300000000 ] - [ 0.0274845700000000, 0.0030919200000000, -0.0161551700000000 ] - [ -0.0051595700000000, -0.0002885400000000, 0.0034566700000000 ] - [ -0.0053249000000000, -0.0000075600000000, 0.0034441900000000 ] - [ -0.0053561000000000, -0.0006207400000000, 0.0032106000000000 ] - [ -0.0052921200000000, 0.0000439400000000, 0.0032985700000000 ] - [ 0.0053221200000000, 0.0002062200000000, 0.0036869700000000 ] - [ 0.0079996200000000, -0.0005168900000000, 0.0022780300000000 ] - [ 0.0050636100000000, -0.0001639000000000, 0.0032609400000000 ] - [ 0.0058852200000000, -0.0006940700000000, 0.0034408900000000 ] - [ -0.0050961900000000, -0.0203578700000000, -0.0116615000000000 ] - [ -0.0052802600000000, 0.0007098500000000, 0.0033867400000000 ] - [ -0.0047522200000000, 0.0019814000000000, 0.0032219300000000 ] - [ -0.0052205700000000, 0.0006355100000000, 0.0031918300000000 ] - [ 0.0039697500000000, 0.0007170900000000, 0.0035378500000000 ] - [ 0.0058133300000000, 0.0019443600000000, 0.0016933900000000 ] - [ 0.0054023500000000, 0.0005681800000000, 0.0031719400000000 ] - [ 0.0050471700000000, 0.0006938300000000, 0.0032937300000000 ] - [ -0.0114980500000000, -0.0195296200000000, -0.0066811500000000 ] - [ -0.0116983300000000, -0.0191884800000000, 0.0018142200000000 ] - [ -0.0115231400000000, -0.0196660900000000, 0.0011633500000000 ] - [ -0.0119028900000000, -0.0191662500000000, 0.0019263000000000 ] - [ 0.0109069200000000, -0.0207224800000000, 0.0011738700000000 ] - [ 0.0117520200000000, -0.0192083600000000, 0.0019638600000000 ] - [ 0.0117750100000000, -0.0190469600000000, 0.0025229500000000 ] - [ 0.0118685400000000, -0.0190472100000000, 0.0019721800000000 ] - [ -0.0165246500000000, 0.0827747400000000, -0.0031926700000000 ] - [ -0.0017965400000000, 0.0066038700000000, 0.0018356200000000 ] - [ -0.0018819000000000, 0.0063125400000000, 0.0014171500000000 ] - [ -0.0017655000000000, 0.0069090700000000, 0.0018410800000000 ] - [ -0.0017639900000000, -0.0068967600000000, 0.0017197100000000 ] - [ -0.0018105400000000, -0.0072309000000000, 0.0016129900000000 ] - [ -0.0017515500000000, -0.0069423800000000, 0.0017884300000000 ] - [ -0.0017979600000000, -0.0071315800000000, 0.0017206900000000 ] - [ -0.0104663200000000, 0.0191054600000000, 0.0247148400000000 ] - [ -0.0081330700000000, 0.0207773200000000, 0.0149520500000000 ] - [ -0.0078438100000000, 0.0208768400000000, 0.0154293300000000 ] - [ -0.0080581500000000, 0.0208552800000000, 0.0149160500000000 ] - [ -0.0080116500000000, -0.0208044000000000, 0.0148439000000000 ] - [ -0.0079377300000000, -0.0212239500000000, 0.0148822300000000 ] - [ -0.0080308700000000, -0.0208683100000000, 0.0149646300000000 ] - [ -0.0079356800000000, -0.0211859600000000, 0.0149219600000000 ] - [ -0.0043754700000000, -0.0065884600000000, -0.0039763500000000 ] - [ -0.0040171900000000, -0.0065897700000000, -0.0039257900000000 ] - [ -0.0040283300000000, -0.0063033900000000, -0.0038168100000000 ] - [ -0.0040340500000000, -0.0065759300000000, -0.0038770500000000 ] - [ 0.0119172500000000, 0.0185379800000000, 0.0020604100000000 ] - [ 0.0106134700000000, 0.0180207000000000, 0.0014045300000000 ] - [ 0.0119449100000000, 0.0188191500000000, 0.0020774600000000 ] - [ 0.0118178800000000, 0.0194328500000000, 0.0021156600000000 ] - [ -0.0023303600000000, 0.0090782000000000, -0.0019162700000000 ] - [ -0.0041213900000000, 0.0063944000000000, -0.0038823600000000 ] - [ -0.0038059800000000, 0.0067657800000000, -0.0042258800000000 ] - [ -0.0041103300000000, 0.0063804200000000, -0.0038792300000000 ] - [ 0.0016719000000000, 0.0069788600000000, 0.0019110200000000 ] - [ 0.0018219700000000, 0.0069778000000000, 0.0018055100000000 ] - [ 0.0019137700000000, 0.0069762400000000, 0.0014467900000000 ] - [ 0.0017308900000000, 0.0069780200000000, 0.0019225300000000 ] - [ 0.0033088300000000, 0.0059992600000000, -0.0040093800000000 ] - [ 0.0050158700000000, 0.0056336300000000, -0.0035714300000000 ] - [ 0.0039483600000000, 0.0064490500000000, -0.0038696500000000 ] - [ 0.0041777000000000, 0.0064024300000000, -0.0038710600000000 ] - [ 0.0094600800000000, -0.0225530000000000, 0.0150457400000000 ] - [ 0.0076394500000000, -0.0212532200000000, 0.0149856300000000 ] - [ 0.0079736200000000, -0.0209990600000000, 0.0149539800000000 ] - [ 0.0078554400000000, -0.0209968700000000, 0.0148927500000000 ] - [ 0.0082752500000000, 0.0207806100000000, 0.0149387900000000 ] - [ 0.0108474800000000, 0.0165431400000000, 0.0171240800000000 ] - [ 0.0080605300000000, 0.0208791800000000, 0.0149580100000000 ] - [ 0.0084603200000000, 0.0207500900000000, 0.0144330200000000 ] - [ 0.0018320300000000, -0.0070955200000000, 0.0017564900000000 ] - [ 0.0016916200000000, -0.0068805800000000, 0.0016119000000000 ] - [ 0.0018197000000000, -0.0070960100000000, 0.0015568600000000 ] - [ 0.0015655000000000, -0.0068808500000000, 0.0020940500000000 ] - [ 0.0043759200000000, -0.0087710700000000, -0.0041889800000000 ] - [ 0.0021606300000000, -0.0118836400000000, -0.0025387800000000 ] - [ 0.0041942600000000, -0.0065716500000000, -0.0038145600000000 ] - [ 0.0037041400000000, -0.0065707900000000, -0.0042437100000000 ] - [ -0.0118656200000000, 0.0190957300000000, 0.0019937500000000 ] - [ -0.0118524700000000, 0.0188225400000000, 0.0019940500000000 ] - [ -0.0118087100000000, 0.0191553500000000, 0.0019470700000000 ] - [ -0.0118999100000000, 0.0187565500000000, 0.0021145300000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0074694100000000, 0.0000626300000000, -0.0007153400000000 ] - [ 0.0054028100000000, -0.0004738100000000, -0.0014274500000000 ] - [ 0.0053732100000000, -0.0006118200000000, -0.0024877700000000 ] - [ 0.0054050800000000, -0.0002372700000000, -0.0021582700000000 ] - [ -0.0051074000000000, 0.0006397100000000, -0.0020677200000000 ] - [ -0.0052971600000000, 0.0008936400000000, -0.0020787300000000 ] - [ -0.0056133100000000, 0.0003334100000000, -0.0019079700000000 ] - [ -0.0054770300000000, 0.0003214300000000, -0.0018266000000000 ] - [ 0.0042512800000000, -0.0011049600000000, -0.0004186500000000 ] - [ 0.0052312400000000, 0.0006166800000000, -0.0015535000000000 ] - [ 0.0059797900000000, 0.0011375600000000, -0.0025262700000000 ] - [ 0.0053787600000000, 0.0004957300000000, -0.0021693600000000 ] - [ -0.0053149800000000, -0.0003887300000000, -0.0020064100000000 ] - [ -0.0034693900000000, -0.0090652600000000, 0.0040584900000000 ] - [ -0.0052786400000000, -0.0001344300000000, -0.0019054000000000 ] - [ -0.0057211800000000, -0.0004361800000000, -0.0054567900000000 ] - [ 0.0276608500000000, -0.0031617900000000, -0.0159951000000000 ] - [ 0.0276673000000000, -0.0033101300000000, -0.0159760600000000 ] - [ 0.0276329700000000, -0.0032723000000000, -0.0162872600000000 ] - [ 0.0275295300000000, -0.0032386700000000, -0.0163131300000000 ] - [ -0.0278095700000000, -0.0032581600000000, -0.0175034400000000 ] - [ -0.0275616500000000, -0.0032234900000000, -0.0161542900000000 ] - [ -0.0321127500000000, -0.0032841500000000, -0.0138411300000000 ] - [ -0.0277014500000000, -0.0031298000000000, -0.0162225300000000 ] - [ -0.0274828400000000, 0.0031854100000000, -0.0162307400000000 ] - [ -0.0275752800000000, 0.0032646900000000, -0.0161669000000000 ] - [ -0.0277525800000000, 0.0029943800000000, -0.0161953900000000 ] - [ -0.0277077600000000, 0.0033029800000000, -0.0162210800000000 ] - [ 0.0272879700000000, 0.0038888500000000, -0.0157742600000000 ] - [ 0.0273076100000000, 0.0026211500000000, -0.0155853100000000 ] - [ 0.0276518900000000, 0.0031718900000000, -0.0163784500000000 ] - [ 0.0278256100000000, 0.0036605700000000, -0.0164762000000000 ] - [ -0.0050047100000000, -0.0002327400000000, 0.0043077000000000 ] - [ -0.0052637400000000, -0.0002334900000000, 0.0037405900000000 ] - [ -0.0052851200000000, -0.0003079800000000, 0.0027817300000000 ] - [ -0.0053064000000000, -0.0000760300000000, 0.0030339400000000 ] - [ 0.0048564100000000, -0.0009464100000000, 0.0027113500000000 ] - [ 0.0067661500000000, 0.0003733300000000, 0.0023419100000000 ] - [ 0.0049895100000000, 0.0001542300000000, 0.0034391600000000 ] - [ 0.0050003600000000, -0.0004970200000000, 0.0034360300000000 ] - [ 0.0053596800000000, 0.0114960900000000, 0.1087349600000000 ] - [ -0.0055073100000000, 0.0004873500000000, 0.0040912000000000 ] - [ -0.0060275400000000, -0.0031919400000000, 0.0006795200000000 ] - [ -0.0052524100000000, 0.0005405000000000, 0.0029178000000000 ] - [ 0.0059534700000000, 0.0002890700000000, 0.0022357900000000 ] - [ 0.0050486900000000, 0.0018841700000000, 0.0015956100000000 ] - [ 0.0055512600000000, 0.0007671300000000, 0.0032222600000000 ] - [ 0.0055330600000000, -0.0001577300000000, 0.0033372600000000 ] - [ -0.0125462200000000, -0.0149787300000000, 0.0122752900000000 ] - [ -0.0116609200000000, -0.0191361200000000, 0.0017309000000000 ] - [ -0.0110429000000000, -0.0205803200000000, 0.0078734000000000 ] - [ -0.0118573300000000, -0.0190899200000000, 0.0020783200000000 ] - [ 0.0112516900000000, -0.0188595300000000, 0.0025880400000000 ] - [ 0.0118398200000000, -0.0194584700000000, 0.0019868500000000 ] - [ 0.0116192000000000, -0.0191337700000000, 0.0024845500000000 ] - [ 0.0118722800000000, -0.0188387900000000, 0.0020847100000000 ] - [ -0.0116123900000000, 0.0121277500000000, -0.1517290800000000 ] - [ -0.0017908500000000, 0.0069230600000000, 0.0012741600000000 ] - [ -0.0014649600000000, 0.0073501900000000, 0.0029578400000000 ] - [ -0.0017487300000000, 0.0069357800000000, 0.0019396300000000 ] - [ -0.0018706300000000, -0.0070418100000000, 0.0012546500000000 ] - [ -0.0018286700000000, -0.0071473900000000, 0.0014868400000000 ] - [ -0.0017306500000000, -0.0069707700000000, 0.0020813100000000 ] - [ -0.0017309300000000, -0.0070420600000000, 0.0019158800000000 ] - [ -0.0104900600000000, 0.0154649200000000, 0.0259266900000000 ] - [ -0.0079349900000000, 0.0209916100000000, 0.0147006300000000 ] - [ -0.0075119600000000, 0.0219801700000000, 0.0160573600000000 ] - [ -0.0081524100000000, 0.0209162300000000, 0.0151060800000000 ] - [ -0.0079022800000000, -0.0208815500000000, 0.0146241900000000 ] - [ -0.0079757500000000, -0.0211355000000000, 0.0147897300000000 ] - [ -0.0080670500000000, -0.0209851700000000, 0.0150448900000000 ] - [ -0.0079799800000000, -0.0210942400000000, 0.0149833700000000 ] - [ -0.0043257400000000, -0.0065196400000000, -0.0042268500000000 ] - [ -0.0040497900000000, -0.0065015300000000, -0.0040144800000000 ] - [ -0.0041257000000000, -0.0064634000000000, -0.0037494300000000 ] - [ -0.0040149200000000, -0.0065479900000000, -0.0038080500000000 ] - [ 0.0119012200000000, 0.0192384600000000, 0.0019875700000000 ] - [ 0.0097562100000000, 0.0185326700000000, 0.0016697200000000 ] - [ 0.0119648200000000, 0.0186914700000000, 0.0021178600000000 ] - [ 0.0119225500000000, 0.0190775900000000, 0.0028071900000000 ] - [ 0.0018589300000000, 0.0069052500000000, 0.0037814300000000 ] - [ -0.0040735900000000, 0.0064300600000000, -0.0040176300000000 ] - [ -0.0062133800000000, 0.0064688500000000, 0.0006890200000000 ] - [ -0.0040840000000000, 0.0064315500000000, -0.0038011100000000 ] - [ 0.0015973300000000, 0.0068359400000000, 0.0018937700000000 ] - [ 0.0015694800000000, 0.0073328100000000, 0.0018993200000000 ] - [ 0.0016273300000000, 0.0069587800000000, 0.0019039700000000 ] - [ 0.0017747000000000, 0.0068460700000000, 0.0018898800000000 ] - [ 0.0044886000000000, 0.0068471200000000, -0.0037617200000000 ] - [ 0.0049095200000000, 0.0058411100000000, -0.0036189800000000 ] - [ 0.0038995500000000, 0.0064275900000000, -0.0038592300000000 ] - [ 0.0039682300000000, 0.0065461500000000, -0.0038733600000000 ] - [ 0.0066305100000000, -0.0205636000000000, 0.0155091700000000 ] - [ 0.0077801500000000, -0.0212569300000000, 0.0150110600000000 ] - [ 0.0081838700000000, -0.0214281000000000, 0.0152868100000000 ] - [ 0.0081814200000000, -0.0207788400000000, 0.0148779100000000 ] - [ 0.0079181400000000, 0.0213030300000000, 0.0150898200000000 ] - [ 0.0094389200000000, 0.0180613100000000, 0.0163995000000000 ] - [ 0.0080288100000000, 0.0208638300000000, 0.0149407800000000 ] - [ 0.0074982400000000, 0.0213461800000000, 0.0154769600000000 ] - [ 0.0018734600000000, -0.0072105300000000, 0.0017504100000000 ] - [ 0.0019608000000000, -0.0066650400000000, 0.0019075600000000 ] - [ 0.0018953100000000, -0.0070089300000000, 0.0017488900000000 ] - [ 0.0015984000000000, -0.0071471200000000, 0.0019085500000000 ] - [ 0.0042725000000000, -0.0063522300000000, -0.0038301700000000 ] - [ 0.0039525900000000, -0.0084337900000000, -0.0031317700000000 ] - [ 0.0043333000000000, -0.0067013800000000, -0.0038017100000000 ] - [ 0.0044056400000000, -0.0061337100000000, -0.0031085200000000 ] - [ -0.0117906900000000, 0.0190037500000000, 0.0017838100000000 ] - [ -0.0119151800000000, 0.0189954200000000, 0.0018566200000000 ] - [ -0.0118982900000000, 0.0189907500000000, 0.0021016000000000 ] - [ -0.0118663300000000, 0.0188131500000000, 0.0021598000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0033013200000000, -0.0009131400000000, -0.0030246500000000 ] - [ 0.0053356900000000, -0.0003853700000000, -0.0023352200000000 ] - [ 0.0053481100000000, -0.0002467300000000, -0.0012934900000000 ] - [ 0.0053343300000000, -0.0006180000000000, -0.0016175600000000 ] - [ -0.0056208600000000, 0.0002188400000000, -0.0017070300000000 ] - [ -0.0054370800000000, -0.0000332900000000, -0.0016957700000000 ] - [ -0.0051245400000000, 0.0005187800000000, -0.0018643100000000 ] - [ -0.0052603000000000, 0.0005274100000000, -0.0019428600000000 ] - [ 0.0064649000000000, 0.0019250200000000, -0.0033206500000000 ] - [ 0.0055051400000000, 0.0002373300000000, -0.0022088300000000 ] - [ 0.0047601600000000, -0.0002840300000000, -0.0012558400000000 ] - [ 0.0053614600000000, 0.0003554700000000, -0.0016064700000000 ] - [ -0.0054241500000000, -0.0004703100000000, -0.0017653300000000 ] - [ -0.0073643000000000, 0.0086071900000000, -0.0079549600000000 ] - [ -0.0054566900000000, -0.0007183700000000, -0.0018664300000000 ] - [ -0.0050300800000000, -0.0003979800000000, 0.0016298000000000 ] - [ 0.0275833500000000, -0.0033087300000000, -0.0163596800000000 ] - [ 0.0275777600000000, -0.0031617500000000, -0.0163769200000000 ] - [ 0.0276089700000000, -0.0032004000000000, -0.0160712100000000 ] - [ 0.0277123800000000, -0.0032337300000000, -0.0160464400000000 ] - [ -0.0274137500000000, -0.0032124000000000, -0.0148663900000000 ] - [ -0.0276812700000000, -0.0032470400000000, -0.0162028700000000 ] - [ -0.0229080600000000, -0.0031891600000000, -0.0185286300000000 ] - [ -0.0275448300000000, -0.0033423800000000, -0.0161359800000000 ] - [ -0.0277569900000000, 0.0032874700000000, -0.0161292500000000 ] - [ -0.0276663700000000, 0.0032061500000000, -0.0161905100000000 ] - [ -0.0274912500000000, 0.0034735400000000, -0.0161634800000000 ] - [ -0.0275378800000000, 0.0031699200000000, -0.0161351600000000 ] - [ 0.0279452300000000, 0.0026011400000000, -0.0165695100000000 ] - [ 0.0279253000000000, 0.0038313600000000, -0.0167585600000000 ] - [ 0.0275925700000000, 0.0032953100000000, -0.0159820600000000 ] - [ 0.0274154000000000, 0.0028076400000000, -0.0158858600000000 ] - [ -0.0055658300000000, -0.0003316300000000, 0.0023076300000000 ] - [ -0.0053078600000000, -0.0003386100000000, 0.0028648800000000 ] - [ -0.0052905200000000, -0.0002601200000000, 0.0038061900000000 ] - [ -0.0052673500000000, -0.0004924000000000, 0.0035573300000000 ] - [ 0.0057096700000000, 0.0003640300000000, 0.0038715300000000 ] - [ 0.0038188600000000, -0.0009355800000000, 0.0042319300000000 ] - [ 0.0055844600000000, -0.0007212000000000, 0.0031564500000000 ] - [ 0.0055639400000000, -0.0000769500000000, 0.0031557300000000 ] - [ -0.0151774500000000, -0.0103850700000000, -0.0960602200000000 ] - [ -0.0050730100000000, 0.0000829200000000, 0.0025216700000000 ] - [ -0.0045303500000000, 0.0038070200000000, 0.0058778400000000 ] - [ -0.0053197000000000, 0.0000298400000000, 0.0036722900000000 ] - [ 0.0046311300000000, 0.0002735400000000, 0.0043567600000000 ] - [ 0.0055268000000000, -0.0012830900000000, 0.0049699600000000 ] - [ 0.0050254800000000, -0.0001937800000000, 0.0033667200000000 ] - [ 0.0050451500000000, 0.0007181600000000, 0.0032545700000000 ] - [ -0.0111898200000000, -0.0228515000000000, -0.0079790400000000 ] - [ -0.0120552600000000, -0.0188176100000000, 0.0022827200000000 ] - [ -0.0126917500000000, -0.0173481200000000, -0.0039656700000000 ] - [ -0.0118647900000000, -0.0188577900000000, 0.0019239200000000 ] - [ 0.0124642600000000, -0.0190735700000000, 0.0014163200000000 ] - [ 0.0118783300000000, -0.0184997200000000, 0.0020320400000000 ] - [ 0.0121049300000000, -0.0188154700000000, 0.0015237400000000 ] - [ 0.0118483300000000, -0.0191076500000000, 0.0019159800000000 ] - [ 0.0071101800000000, 0.0010169700000000, 0.1486017900000000 ] - [ -0.0017714800000000, 0.0071457800000000, 0.0021716600000000 ] - [ -0.0021028800000000, 0.0067209700000000, 0.0004968200000000 ] - [ -0.0018177500000000, 0.0071523500000000, 0.0015129000000000 ] - [ -0.0016932900000000, -0.0070301200000000, 0.0021904300000000 ] - [ -0.0017335800000000, -0.0069241400000000, 0.0019635500000000 ] - [ -0.0018299500000000, -0.0070993400000000, 0.0013783900000000 ] - [ -0.0018322400000000, -0.0070308700000000, 0.0015416700000000 ] - [ -0.0056025900000000, 0.0264030000000000, 0.0042222600000000 ] - [ -0.0080899900000000, 0.0210537800000000, 0.0151337100000000 ] - [ -0.0085027500000000, 0.0200451000000000, 0.0137810900000000 ] - [ -0.0078594500000000, 0.0211259700000000, 0.0147435800000000 ] - [ -0.0081041400000000, -0.0211592800000000, 0.0152157700000000 ] - [ -0.0080399600000000, -0.0209059600000000, 0.0150534300000000 ] - [ -0.0079410600000000, -0.0210581700000000, 0.0148051800000000 ] - [ -0.0080375800000000, -0.0209469900000000, 0.0148615900000000 ] - [ -0.0038213000000000, -0.0064504900000000, -0.0035510000000000 ] - [ -0.0040898500000000, -0.0064824400000000, -0.0037624000000000 ] - [ -0.0040164400000000, -0.0065042600000000, -0.0040178700000000 ] - [ -0.0041303900000000, -0.0064195300000000, -0.0039618000000000 ] - [ 0.0118193600000000, 0.0187247300000000, 0.0020155300000000 ] - [ 0.0139488600000000, 0.0193971200000000, 0.0023346600000000 ] - [ 0.0117544900000000, 0.0192557900000000, 0.0018912600000000 ] - [ 0.0117986200000000, 0.0188790300000000, 0.0011971700000000 ] - [ -0.0098650400000000, 0.0060925300000000, -0.0113571000000000 ] - [ -0.0040677600000000, 0.0065426000000000, -0.0037567000000000 ] - [ -0.0019165600000000, 0.0064977300000000, -0.0085330200000000 ] - [ -0.0040573800000000, 0.0065449900000000, -0.0039696700000000 ] - [ 0.0019606800000000, 0.0072300500000000, 0.0015674000000000 ] - [ 0.0019915800000000, 0.0067621100000000, 0.0015522100000000 ] - [ 0.0019362500000000, 0.0071171000000000, 0.0015532000000000 ] - [ 0.0017873400000000, 0.0072194300000000, 0.0015664700000000 ] - [ 0.0036615100000000, 0.0061274500000000, -0.0040082300000000 ] - [ 0.0032494100000000, 0.0071132200000000, -0.0041462400000000 ] - [ 0.0042404500000000, 0.0065406400000000, -0.0039109500000000 ] - [ 0.0041693500000000, 0.0064298000000000, -0.0038977900000000 ] - [ 0.0093598000000000, -0.0214441600000000, 0.0143490800000000 ] - [ 0.0082269200000000, -0.0207924100000000, 0.0148388000000000 ] - [ 0.0078293600000000, -0.0206189300000000, 0.0145621400000000 ] - [ 0.0078395900000000, -0.0212574100000000, 0.0149672600000000 ] - [ 0.0080902100000000, 0.0207412500000000, 0.0147572300000000 ] - [ 0.0066099500000000, 0.0239273900000000, 0.0134889800000000 ] - [ 0.0079981100000000, 0.0211764300000000, 0.0148992800000000 ] - [ 0.0085130600000000, 0.0207016200000000, 0.0143765400000000 ] - [ 0.0016878400000000, -0.0068675300000000, 0.0017069000000000 ] - [ 0.0016057600000000, -0.0073995400000000, 0.0015531600000000 ] - [ 0.0016690700000000, -0.0070653000000000, 0.0017062000000000 ] - [ 0.0019619800000000, -0.0069209200000000, 0.0015527200000000 ] - [ 0.0038715000000000, -0.0065983300000000, -0.0039299300000000 ] - [ 0.0041708900000000, -0.0045672300000000, -0.0046231400000000 ] - [ 0.0038057900000000, -0.0062815300000000, -0.0039696100000000 ] - [ 0.0037470200000000, -0.0068414900000000, -0.0046529800000000 ] - [ -0.0119284600000000, 0.0189447200000000, 0.0022152200000000 ] - [ -0.0118055100000000, 0.0189565700000000, 0.0021454700000000 ] - [ -0.0118231600000000, 0.0189580700000000, 0.0019049400000000 ] - [ -0.0118556700000000, 0.0191366600000000, 0.0018436300000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0344965100000000, -0.0005109800000000, 0.0144405300000000 ] - [ 0.0052974300000000, -0.0005603400000000, -0.0019089300000000 ] - [ 0.0057779200000000, -0.0000145700000000, -0.0018299200000000 ] - [ 0.0054140900000000, -0.0005073100000000, -0.0018833600000000 ] - [ -0.0056759400000000, 0.0004569800000000, -0.0019281100000000 ] - [ -0.0054945100000000, 0.0003020900000000, -0.0018529700000000 ] - [ -0.0056607900000000, 0.0005344500000000, -0.0019113200000000 ] - [ -0.0055023800000000, 0.0003202700000000, -0.0018665500000000 ] - [ 0.0033133600000000, -0.0039382500000000, -0.0009879900000000 ] - [ 0.0054052500000000, 0.0006952600000000, -0.0016878900000000 ] - [ 0.0052032800000000, 0.0005047700000000, -0.0020223300000000 ] - [ 0.0052912100000000, 0.0004432800000000, -0.0019369700000000 ] - [ -0.0051065300000000, -0.0004229600000000, -0.0020615600000000 ] - [ -0.0048078300000000, -0.0015434300000000, -0.0016826300000000 ] - [ -0.0052073200000000, -0.0005735100000000, -0.0014015000000000 ] - [ -0.0050626500000000, -0.0005882300000000, -0.0020481600000000 ] - [ 0.0275900000000000, -0.0032469800000000, -0.0161379000000000 ] - [ 0.0276036000000000, -0.0032999700000000, -0.0161874100000000 ] - [ 0.0275121200000000, -0.0032068500000000, -0.0161820900000000 ] - [ 0.0276288000000000, -0.0032368700000000, -0.0161937200000000 ] - [ -0.0272696800000000, -0.0031840100000000, -0.0166146000000000 ] - [ -0.0275562400000000, -0.0032820900000000, -0.0161538600000000 ] - [ -0.0275661700000000, -0.0030644000000000, -0.0159995500000000 ] - [ -0.0275457600000000, -0.0032851800000000, -0.0161760600000000 ] - [ -0.0275218900000000, 0.0033354100000000, -0.0158638100000000 ] - [ -0.0276592800000000, 0.0031533900000000, -0.0161760900000000 ] - [ -0.0277614900000000, 0.0035818600000000, -0.0162894300000000 ] - [ -0.0276669700000000, 0.0031313500000000, -0.0161899900000000 ] - [ 0.0332282000000000, -0.0072783800000000, -0.0222443500000000 ] - [ 0.0281800300000000, 0.0035119900000000, -0.0164777200000000 ] - [ 0.0276147000000000, 0.0032668100000000, -0.0160854700000000 ] - [ 0.0276635200000000, 0.0031808000000000, -0.0161667400000000 ] - [ -0.0090292600000000, -0.0012585100000000, 0.0026892100000000 ] - [ -0.0053921300000000, -0.0004301300000000, 0.0033265400000000 ] - [ -0.0055099900000000, -0.0000527700000000, 0.0033671100000000 ] - [ -0.0053696200000000, -0.0004422400000000, 0.0032879900000000 ] - [ 0.0055119800000000, -0.0001862800000000, 0.0032155500000000 ] - [ 0.0058325900000000, -0.0011448900000000, 0.0033259100000000 ] - [ 0.0064999900000000, -0.0001633300000000, 0.0020378200000000 ] - [ 0.0055465900000000, -0.0006816300000000, 0.0029174200000000 ] - [ 0.0284758600000000, 0.0301323900000000, -0.0136040400000000 ] - [ -0.0042996200000000, -0.0008002100000000, 0.0027052900000000 ] - [ -0.0053879600000000, 0.0009938500000000, 0.0030181600000000 ] - [ -0.0052350500000000, 0.0001566400000000, 0.0034516800000000 ] - [ 0.0043693600000000, -0.0022755300000000, 0.0036083400000000 ] - [ 0.0051215800000000, 0.0000868100000000, 0.0033454000000000 ] - [ 0.0051673900000000, 0.0003044800000000, 0.0041590200000000 ] - [ 0.0051490100000000, 0.0002190100000000, 0.0031908100000000 ] - [ -0.0150649400000000, -0.0217749900000000, 0.0023837600000000 ] - [ -0.0116911500000000, -0.0172508700000000, 0.0017060000000000 ] - [ -0.0119036500000000, -0.0188857500000000, 0.0019456800000000 ] - [ -0.0118546700000000, -0.0189262100000000, 0.0019482200000000 ] - [ 0.0150565900000000, -0.0166971200000000, 0.0043264400000000 ] - [ 0.0118998000000000, -0.0189066000000000, 0.0020456200000000 ] - [ 0.0129931100000000, -0.0186159600000000, 0.0000489000000000 ] - [ 0.0118942000000000, -0.0189168700000000, 0.0020425700000000 ] - [ -0.0039350600000000, 0.0094742000000000, -0.0007095200000000 ] - [ -0.0018536000000000, 0.0071632600000000, 0.0018090400000000 ] - [ -0.0013950000000000, 0.0068777400000000, 0.0022224800000000 ] - [ -0.0018476500000000, 0.0070895700000000, 0.0015766400000000 ] - [ -0.0014231600000000, -0.0070445500000000, 0.0018239600000000 ] - [ -0.0017207900000000, -0.0069671600000000, 0.0017585600000000 ] - [ -0.0017472300000000, -0.0070611200000000, 0.0016596900000000 ] - [ -0.0017425300000000, -0.0069649600000000, 0.0017564100000000 ] - [ -0.1058084800000000, -0.0100963600000000, 0.0266622400000000 ] - [ -0.0083110500000000, 0.0215216400000000, 0.0151651900000000 ] - [ -0.0082527500000000, 0.0207030300000000, 0.0150097700000000 ] - [ -0.0079917000000000, 0.0211236900000000, 0.0148759300000000 ] - [ -0.0044398100000000, -0.0213852500000000, 0.0149930300000000 ] - [ -0.0078778400000000, -0.0209636700000000, 0.0148112900000000 ] - [ -0.0078447000000000, -0.0212326300000000, 0.0149274900000000 ] - [ -0.0079819200000000, -0.0209517500000000, 0.0149377400000000 ] - [ 0.0036399200000000, -0.0060799000000000, -0.0022533900000000 ] - [ -0.0039351500000000, -0.0064694300000000, -0.0038621100000000 ] - [ -0.0038287200000000, -0.0066458900000000, -0.0038591200000000 ] - [ -0.0040131300000000, -0.0064244900000000, -0.0038764700000000 ] - [ 0.0117936400000000, 0.0188596600000000, 0.0020170000000000 ] - [ 0.0115118500000000, 0.0198772900000000, 0.0014143500000000 ] - [ 0.0116589200000000, 0.0188705200000000, 0.0022593000000000 ] - [ 0.0117686800000000, 0.0192536400000000, 0.0021692400000000 ] - [ 0.0111239000000000, 0.0205709100000000, -0.0080563500000000 ] - [ -0.0043393400000000, 0.0066087400000000, -0.0038628500000000 ] - [ -0.0041462200000000, 0.0064225400000000, -0.0039069200000000 ] - [ -0.0041715400000000, 0.0065066200000000, -0.0038863400000000 ] - [ 0.0045045200000000, 0.0098817200000000, 0.0003100300000000 ] - [ 0.0018990300000000, 0.0073059300000000, 0.0018086000000000 ] - [ 0.0019457600000000, 0.0074871300000000, 0.0022379600000000 ] - [ 0.0017968800000000, 0.0070907300000000, 0.0017156200000000 ] - [ 0.0043032700000000, 0.0066266900000000, -0.0039023400000000 ] - [ 0.0040340500000000, 0.0065620200000000, -0.0038997400000000 ] - [ 0.0044288200000000, 0.0064165100000000, -0.0040381900000000 ] - [ 0.0040698900000000, 0.0065233000000000, -0.0038630300000000 ] - [ 0.0078183500000000, -0.0211729300000000, 0.0149660500000000 ] - [ 0.0080721800000000, -0.0207847200000000, 0.0149407900000000 ] - [ 0.0078192700000000, -0.0212051200000000, 0.0149090800000000 ] - [ 0.0080721300000000, -0.0207384900000000, 0.0150206400000000 ] - [ 0.0079512700000000, 0.0212592400000000, 0.0148973300000000 ] - [ 0.0079956200000000, 0.0212180600000000, 0.0148635200000000 ] - [ 0.0079971600000000, 0.0211377200000000, 0.0148618600000000 ] - [ 0.0079497900000000, 0.0210690700000000, 0.0149515800000000 ] - [ 0.0052745500000000, -0.0084938200000000, 0.0030962800000000 ] - [ 0.0019449400000000, -0.0066648900000000, 0.0019497000000000 ] - [ 0.0018245800000000, -0.0070036500000000, 0.0015500200000000 ] - [ 0.0016631000000000, -0.0068844000000000, 0.0015559100000000 ] - [ 0.0043828800000000, -0.0075767300000000, -0.0050941600000000 ] - [ 0.0039851600000000, -0.0062722900000000, -0.0039009800000000 ] - [ 0.0033605600000000, -0.0070435200000000, -0.0032702800000000 ] - [ 0.0039633100000000, -0.0064349000000000, -0.0038783200000000 ] - [ -0.0113892600000000, 0.0188506700000000, 0.0019248300000000 ] - [ -0.0118240700000000, 0.0190923600000000, 0.0019566600000000 ] - [ -0.0118309700000000, 0.0188766500000000, 0.0020022600000000 ] - [ -0.0118368300000000, 0.0190840900000000, 0.0019711200000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0253399200000000, -0.0005865600000000, -0.0190768300000000 ] - [ 0.0054386800000000, -0.0002987600000000, -0.0018622200000000 ] - [ 0.0049544400000000, -0.0008453000000000, -0.0019451500000000 ] - [ 0.0053246700000000, -0.0003503500000000, -0.0018868700000000 ] - [ -0.0050565800000000, 0.0003999900000000, -0.0018416400000000 ] - [ -0.0052415200000000, 0.0005490400000000, -0.0019162900000000 ] - [ -0.0050734500000000, 0.0003214300000000, -0.0018604100000000 ] - [ -0.0052340700000000, 0.0005309200000000, -0.0019022400000000 ] - [ 0.0074338300000000, 0.0047604300000000, -0.0027678900000000 ] - [ 0.0053392700000000, 0.0001546000000000, -0.0020823600000000 ] - [ 0.0055372200000000, 0.0003504400000000, -0.0017501100000000 ] - [ 0.0054482900000000, 0.0004074700000000, -0.0018330300000000 ] - [ -0.0056338700000000, -0.0004355600000000, -0.0017104600000000 ] - [ -0.0059316300000000, 0.0006872300000000, -0.0020870100000000 ] - [ -0.0055302700000000, -0.0002812600000000, -0.0023644300000000 ] - [ -0.0056737900000000, -0.0002674400000000, -0.0017231700000000 ] - [ 0.0276528500000000, -0.0032254200000000, -0.0162194900000000 ] - [ 0.0276393800000000, -0.0031752700000000, -0.0161713200000000 ] - [ 0.0277297400000000, -0.0032677000000000, -0.0161735600000000 ] - [ 0.0276133600000000, -0.0032375900000000, -0.0161650600000000 ] - [ -0.0279603500000000, -0.0032821300000000, -0.0157424900000000 ] - [ -0.0276868600000000, -0.0031883800000000, -0.0162031600000000 ] - [ -0.0276756900000000, -0.0034110600000000, -0.0163552300000000 ] - [ -0.0276964300000000, -0.0031923500000000, -0.0161803600000000 ] - [ -0.0277225200000000, 0.0031399800000000, -0.0164937600000000 ] - [ -0.0275797500000000, 0.0033169000000000, -0.0161822800000000 ] - [ -0.0274827600000000, 0.0028916000000000, -0.0160677200000000 ] - [ -0.0275780700000000, 0.0033455400000000, -0.0161626600000000 ] - [ 0.0220381800000000, 0.0134851600000000, -0.0102557400000000 ] - [ 0.0270568300000000, 0.0029601200000000, -0.0158740300000000 ] - [ 0.0276253100000000, 0.0032043800000000, -0.0162710300000000 ] - [ 0.0275793200000000, 0.0032907000000000, -0.0161916300000000 ] - [ -0.0015401500000000, 0.0007300400000000, 0.0039182300000000 ] - [ -0.0051816400000000, -0.0001474000000000, 0.0032646800000000 ] - [ -0.0050594200000000, -0.0005133200000000, 0.0032275200000000 ] - [ -0.0052054400000000, -0.0001298200000000, 0.0033064500000000 ] - [ 0.0050780700000000, -0.0003753100000000, 0.0033839500000000 ] - [ 0.0047447900000000, 0.0005701700000000, 0.0032695200000000 ] - [ 0.0040902800000000, -0.0004100100000000, 0.0045624700000000 ] - [ 0.0050290000000000, 0.0001041400000000, 0.0036725100000000 ] - [ -0.0389789000000000, -0.0287706900000000, 0.0197266400000000 ] - [ -0.0062657800000000, 0.0013606600000000, 0.0038821000000000 ] - [ -0.0051881600000000, -0.0004267000000000, 0.0035766900000000 ] - [ -0.0053364200000000, 0.0004159400000000, 0.0031456800000000 ] - [ 0.0062022800000000, 0.0028597400000000, 0.0029750300000000 ] - [ 0.0054469500000000, 0.0004764000000000, 0.0032557100000000 ] - [ 0.0054099900000000, 0.0002841500000000, 0.0024747900000000 ] - [ 0.0054242500000000, 0.0003520200000000, 0.0034050000000000 ] - [ -0.0086501100000000, -0.0161719400000000, 0.0016448100000000 ] - [ -0.0120402600000000, -0.0206808600000000, 0.0023283200000000 ] - [ -0.0118169400000000, -0.0190626600000000, 0.0020477500000000 ] - [ -0.0118661000000000, -0.0190179100000000, 0.0020440900000000 ] - [ 0.0086358000000000, -0.0212658200000000, -0.0003567800000000 ] - [ 0.0118190600000000, -0.0190385800000000, 0.0019819700000000 ] - [ 0.0107108900000000, -0.0193438300000000, 0.0039864000000000 ] - [ 0.0118270100000000, -0.0190280600000000, 0.0019523400000000 ] - [ 0.0003562900000000, 0.0045883800000000, 0.0041820600000000 ] - [ -0.0017070600000000, 0.0069001000000000, 0.0016453400000000 ] - [ -0.0021711200000000, 0.0072163500000000, 0.0012253300000000 ] - [ -0.0017208100000000, 0.0070071500000000, 0.0018659200000000 ] - [ -0.0021397300000000, -0.0070286400000000, 0.0016246500000000 ] - [ -0.0018369200000000, -0.0070972700000000, 0.0016980000000000 ] - [ -0.0018135200000000, -0.0070074100000000, 0.0017930200000000 ] - [ -0.0018198500000000, -0.0071061400000000, 0.0016969700000000 ] - [ 0.0911837200000000, 0.0516119300000000, 0.0046866400000000 ] - [ -0.0077213900000000, 0.0205201500000000, 0.0146713200000000 ] - [ -0.0077619500000000, 0.0213323100000000, 0.0148370600000000 ] - [ -0.0080183600000000, 0.0209121600000000, 0.0149726400000000 ] - [ -0.0115751800000000, -0.0206467400000000, 0.0148513700000000 ] - [ -0.0081387400000000, -0.0210651600000000, 0.0150352000000000 ] - [ -0.0081621000000000, -0.0208053700000000, 0.0149213300000000 ] - [ -0.0080376800000000, -0.0210823400000000, 0.0149046000000000 ] - [ -0.0118816300000000, -0.0068708700000000, -0.0055332100000000 ] - [ -0.0041979500000000, -0.0065183000000000, -0.0039107000000000 ] - [ -0.0043154700000000, -0.0063226200000000, -0.0039074500000000 ] - [ -0.0041282800000000, -0.0065398600000000, -0.0038925200000000 ] - [ 0.0119255600000000, 0.0190880900000000, 0.0019876900000000 ] - [ 0.0122019700000000, 0.0180776200000000, 0.0025894500000000 ] - [ 0.0120571300000000, 0.0190770500000000, 0.0017475900000000 ] - [ 0.0119508900000000, 0.0186996500000000, 0.0018294900000000 ] - [ -0.0189828300000000, -0.0073647600000000, 0.0002197800000000 ] - [ -0.0038006100000000, 0.0063655800000000, -0.0039061800000000 ] - [ -0.0039989000000000, 0.0065435100000000, -0.0038619600000000 ] - [ -0.0039655000000000, 0.0064707600000000, -0.0038836000000000 ] - [ -0.0009676700000000, 0.0041511100000000, 0.0031403800000000 ] - [ 0.0016694800000000, 0.0067875600000000, 0.0016356200000000 ] - [ 0.0016141500000000, 0.0065808200000000, 0.0012119700000000 ] - [ 0.0017630900000000, 0.0069761600000000, 0.0017321800000000 ] - [ 0.0038382800000000, 0.0063372800000000, -0.0038659100000000 ] - [ 0.0041136300000000, 0.0064014800000000, -0.0038668700000000 ] - [ 0.0037079300000000, 0.0065452500000000, -0.0037347900000000 ] - [ 0.0040695000000000, 0.0064474800000000, -0.0039057200000000 ] - [ 0.0081860500000000, -0.0208687300000000, 0.0148807300000000 ] - [ 0.0079315700000000, -0.0212506300000000, 0.0149075800000000 ] - [ 0.0081881500000000, -0.0208324300000000, 0.0149399300000000 ] - [ 0.0079442700000000, -0.0212927300000000, 0.0148276700000000 ] - [ 0.0080549200000000, 0.0207758600000000, 0.0149514900000000 ] - [ 0.0080102400000000, 0.0208237600000000, 0.0149837100000000 ] - [ 0.0080364700000000, 0.0208957000000000, 0.0149682900000000 ] - [ 0.0080758700000000, 0.0209666500000000, 0.0148904100000000 ] - [ -0.0016874400000000, -0.0055876200000000, 0.0003671200000000 ] - [ 0.0016154500000000, -0.0074039500000000, 0.0015068200000000 ] - [ 0.0017343200000000, -0.0070723800000000, 0.0019016500000000 ] - [ 0.0018942100000000, -0.0071796200000000, 0.0018947300000000 ] - [ 0.0037436900000000, -0.0053821100000000, -0.0026812500000000 ] - [ 0.0041590700000000, -0.0066914400000000, -0.0038665600000000 ] - [ 0.0047568800000000, -0.0059403600000000, -0.0045189100000000 ] - [ 0.0041712900000000, -0.0065479600000000, -0.0038908800000000 ] - [ -0.0123342600000000, 0.0190932600000000, 0.0020767100000000 ] - [ -0.0118957800000000, 0.0188573800000000, 0.0020448400000000 ] - [ -0.0118906300000000, 0.0190680300000000, 0.0020005100000000 ] - [ -0.0118855700000000, 0.0188657100000000, 0.0020225200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023761800000000, 0.0007396400000000, -0.0039021500000000 ] - [ 0.0055545400000000, -0.0009643900000000, -0.0018234500000000 ] - [ 0.0058755300000000, 0.0000969800000000, -0.0012669900000000 ] - [ 0.0053941900000000, -0.0006646800000000, -0.0019691400000000 ] - [ -0.0055277600000000, 0.0006993600000000, -0.0018732000000000 ] - [ -0.0055599300000000, 0.0001438700000000, -0.0018074800000000 ] - [ -0.0055452100000000, 0.0008348700000000, -0.0019938400000000 ] - [ -0.0055300500000000, 0.0001209400000000, -0.0018457300000000 ] - [ 0.0047220600000000, -0.0005275500000000, -0.0016654300000000 ] - [ 0.0054528600000000, -0.0000485000000000, -0.0020000200000000 ] - [ 0.0051427000000000, 0.0005288500000000, -0.0019931700000000 ] - [ 0.0053608000000000, 0.0001547300000000, -0.0018141000000000 ] - [ -0.0054123700000000, -0.0008357500000000, -0.0019638300000000 ] - [ -0.0044589000000000, -0.0012939400000000, -0.0014367200000000 ] - [ -0.0052722500000000, -0.0008118400000000, -0.0017150000000000 ] - [ -0.0052438100000000, -0.0005947500000000, -0.0043816500000000 ] - [ 0.0273178800000000, -0.0031823400000000, -0.0163128800000000 ] - [ 0.0277627700000000, -0.0033176400000000, -0.0161571500000000 ] - [ 0.0274897600000000, -0.0032220300000000, -0.0160775300000000 ] - [ 0.0276678500000000, -0.0032429100000000, -0.0162347000000000 ] - [ -0.0274039200000000, -0.0029772200000000, -0.0162777600000000 ] - [ -0.0275919600000000, -0.0034104300000000, -0.0161632300000000 ] - [ -0.0281213500000000, -0.0029231300000000, -0.0159446600000000 ] - [ -0.0275711700000000, -0.0034158500000000, -0.0161660700000000 ] - [ -0.0277322800000000, 0.0036436600000000, -0.0162367600000000 ] - [ -0.0276427500000000, 0.0030256600000000, -0.0161692400000000 ] - [ -0.0277151800000000, 0.0036555300000000, -0.0161963000000000 ] - [ -0.0276436000000000, 0.0030593500000000, -0.0161795700000000 ] - [ 0.0221145300000000, 0.0163363200000000, -0.0090116800000000 ] - [ 0.0262284800000000, 0.0011380900000000, -0.0156355000000000 ] - [ 0.0274792900000000, 0.0034076000000000, -0.0160200600000000 ] - [ 0.0277145600000000, 0.0031679000000000, -0.0162651700000000 ] - [ -0.0054419800000000, 0.0007360700000000, 0.0037780000000000 ] - [ -0.0053477000000000, -0.0010170800000000, 0.0030302800000000 ] - [ -0.0056009600000000, 0.0001506500000000, 0.0033181100000000 ] - [ -0.0053153100000000, -0.0007079700000000, 0.0032517400000000 ] - [ 0.0071680600000000, 0.0005052000000000, 0.0039812500000000 ] - [ 0.0044059500000000, -0.0005954000000000, 0.0033530400000000 ] - [ 0.0062656000000000, -0.0000879800000000, 0.0039526100000000 ] - [ 0.0048124400000000, -0.0004776100000000, 0.0026853200000000 ] - [ 0.0275001700000000, 0.0805132800000000, -0.0335314600000000 ] - [ -0.0047381100000000, -0.0013126800000000, 0.0031233800000000 ] - [ -0.0049504400000000, 0.0010819700000000, 0.0030294900000000 ] - [ -0.0052694000000000, -0.0002673000000000, 0.0033913900000000 ] - [ 0.0045790200000000, -0.0013907400000000, 0.0035651400000000 ] - [ 0.0052951000000000, -0.0002571900000000, 0.0034339200000000 ] - [ 0.0050971100000000, 0.0000928500000000, 0.0059817500000000 ] - [ 0.0052469800000000, -0.0001430600000000, 0.0027033400000000 ] - [ -0.0089367300000000, -0.0012780000000000, -0.0002837300000000 ] - [ -0.0132639400000000, -0.0157843900000000, 0.0033037900000000 ] - [ -0.0119115300000000, -0.0191304700000000, 0.0017517300000000 ] - [ -0.0118592300000000, -0.0186271300000000, 0.0021315200000000 ] - [ 0.0138265700000000, -0.0180773800000000, 0.0036260200000000 ] - [ 0.0118635600000000, -0.0187864900000000, 0.0020694900000000 ] - [ 0.0124063400000000, -0.0189984900000000, 0.0003226400000000 ] - [ 0.0119070300000000, -0.0187756200000000, 0.0021628300000000 ] - [ -0.0004830700000000, 0.0089401000000000, -0.0037583800000000 ] - [ -0.0018557300000000, 0.0072751700000000, 0.0016970400000000 ] - [ -0.0016576400000000, 0.0071845200000000, 0.0026952200000000 ] - [ -0.0018664200000000, 0.0072213300000000, 0.0016164000000000 ] - [ -0.0017287600000000, -0.0072516400000000, 0.0015902200000000 ] - [ -0.0017084400000000, -0.0068282600000000, 0.0018460900000000 ] - [ -0.0017370200000000, -0.0071884100000000, 0.0016890100000000 ] - [ -0.0017299900000000, -0.0068735800000000, 0.0018020900000000 ] - [ -0.0402861700000000, -0.1065689500000000, 0.0547901700000000 ] - [ -0.0075183200000000, 0.0231663000000000, 0.0143974200000000 ] - [ -0.0083278500000000, 0.0204396800000000, 0.0149588000000000 ] - [ -0.0079039600000000, 0.0213006500000000, 0.0148964200000000 ] - [ -0.0076225600000000, -0.0212336000000000, 0.0148009200000000 ] - [ -0.0080661900000000, -0.0203489400000000, 0.0150319300000000 ] - [ -0.0077901600000000, -0.0213166100000000, 0.0149315300000000 ] - [ -0.0080817200000000, -0.0207610400000000, 0.0149275200000000 ] - [ -0.0051542100000000, -0.0061042200000000, -0.0039003200000000 ] - [ -0.0041714300000000, -0.0062171200000000, -0.0038285400000000 ] - [ -0.0037845500000000, -0.0067710900000000, -0.0039064200000000 ] - [ -0.0040862200000000, -0.0063363000000000, -0.0038631300000000 ] - [ 0.0116672200000000, 0.0189099700000000, 0.0018915100000000 ] - [ 0.0119308000000000, 0.0192302500000000, 0.0018619200000000 ] - [ 0.0116634100000000, 0.0190987900000000, 0.0018632700000000 ] - [ 0.0119127400000000, 0.0190279700000000, 0.0022271400000000 ] - [ 0.0007309100000000, 0.0084813800000000, -0.0050993200000000 ] - [ -0.0040512600000000, 0.0068186800000000, -0.0039362800000000 ] - [ -0.0040040400000000, 0.0063798100000000, -0.0040272200000000 ] - [ -0.0040551000000000, 0.0066387500000000, -0.0039047600000000 ] - [ 0.0061656300000000, 0.0115175800000000, -0.0011974000000000 ] - [ 0.0014424600000000, 0.0072936900000000, 0.0020047600000000 ] - [ 0.0019191500000000, 0.0073113700000000, 0.0020490300000000 ] - [ 0.0017921300000000, 0.0071778900000000, 0.0015666800000000 ] - [ 0.0042642100000000, 0.0065118000000000, -0.0039043400000000 ] - [ 0.0039367200000000, 0.0066488500000000, -0.0039059300000000 ] - [ 0.0047041800000000, 0.0063876900000000, -0.0042686700000000 ] - [ 0.0038798200000000, 0.0066187100000000, -0.0037337900000000 ] - [ 0.0078162800000000, -0.0212698300000000, 0.0147988700000000 ] - [ 0.0082799900000000, -0.0207108800000000, 0.0149597100000000 ] - [ 0.0078555500000000, -0.0212689400000000, 0.0149184200000000 ] - [ 0.0082451400000000, -0.0207095200000000, 0.0150197100000000 ] - [ 0.0079509600000000, 0.0212730600000000, 0.0148681700000000 ] - [ 0.0078805600000000, 0.0212566500000000, 0.0149264300000000 ] - [ 0.0078272400000000, 0.0212524300000000, 0.0145955600000000 ] - [ 0.0077713400000000, 0.0212705900000000, 0.0151864800000000 ] - [ -0.0010224100000000, -0.0055072200000000, 0.0012793100000000 ] - [ 0.0019318600000000, -0.0068017000000000, 0.0019606700000000 ] - [ 0.0011734100000000, -0.0070614400000000, 0.0021284700000000 ] - [ 0.0019899200000000, -0.0070582100000000, 0.0014875500000000 ] - [ 0.0015514100000000, -0.0049011000000000, -0.0023971200000000 ] - [ 0.0048432800000000, -0.0062163100000000, -0.0040196500000000 ] - [ 0.0030174500000000, -0.0056256200000000, -0.0057096200000000 ] - [ 0.0044533500000000, -0.0063491800000000, -0.0034441500000000 ] - [ -0.0118164800000000, 0.0186179100000000, 0.0020550700000000 ] - [ -0.0118849300000000, 0.0193703700000000, 0.0019091200000000 ] - [ -0.0117944200000000, 0.0187437300000000, 0.0020266400000000 ] - [ -0.0118281800000000, 0.0192285900000000, 0.0019183200000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0084208100000000, -0.0016395900000000, 0.0001501300000000 ] - [ 0.0051892000000000, 0.0001026700000000, -0.0019433600000000 ] - [ 0.0048642800000000, -0.0009499400000000, -0.0025034000000000 ] - [ 0.0053448700000000, -0.0001946800000000, -0.0018012600000000 ] - [ -0.0052080700000000, 0.0001546500000000, -0.0018965200000000 ] - [ -0.0051766800000000, 0.0007069500000000, -0.0019596000000000 ] - [ -0.0051899600000000, 0.0000201100000000, -0.0017730300000000 ] - [ -0.0052067000000000, 0.0007293000000000, -0.0019221200000000 ] - [ 0.0060052900000000, 0.0013540500000000, -0.0020985600000000 ] - [ 0.0052911500000000, 0.0008936100000000, -0.0017702900000000 ] - [ 0.0055953000000000, 0.0003274400000000, -0.0017775800000000 ] - [ 0.0053782000000000, 0.0006977100000000, -0.0019534100000000 ] - [ -0.0053273100000000, -0.0000299000000000, -0.0018070800000000 ] - [ -0.0062757700000000, 0.0004313000000000, -0.0023290100000000 ] - [ -0.0054622100000000, -0.0000460900000000, -0.0020454400000000 ] - [ -0.0054861200000000, -0.0002489800000000, 0.0005793200000000 ] - [ 0.0279214900000000, -0.0032906000000000, -0.0160429700000000 ] - [ 0.0274826800000000, -0.0031484600000000, -0.0162018000000000 ] - [ 0.0277503600000000, -0.0032493900000000, -0.0162787100000000 ] - [ 0.0275735400000000, -0.0032284900000000, -0.0161239900000000 ] - [ -0.0278401600000000, -0.0034901700000000, -0.0160929400000000 ] - [ -0.0276490900000000, -0.0030594700000000, -0.0161934300000000 ] - [ -0.0271285700000000, -0.0035483200000000, -0.0164102700000000 ] - [ -0.0276705700000000, -0.0030596300000000, -0.0161899600000000 ] - [ -0.0275096500000000, 0.0028296700000000, -0.0161152000000000 ] - [ -0.0275960700000000, 0.0034404900000000, -0.0161886900000000 ] - [ -0.0275275100000000, 0.0028194900000000, -0.0161622500000000 ] - [ -0.0276008500000000, 0.0034134200000000, -0.0161717100000000 ] - [ 0.0335789000000000, -0.0105922500000000, -0.0237394100000000 ] - [ 0.0289826600000000, 0.0053129600000000, -0.0167116900000000 ] - [ 0.0277611600000000, 0.0030611400000000, -0.0163369900000000 ] - [ 0.0275286600000000, 0.0033028200000000, -0.0160944800000000 ] - [ -0.0051672600000000, -0.0013124300000000, 0.0028109000000000 ] - [ -0.0052238600000000, 0.0004360100000000, 0.0035623900000000 ] - [ -0.0049703500000000, -0.0007166500000000, 0.0032806300000000 ] - [ -0.0052600800000000, 0.0001318900000000, 0.0033419300000000 ] - [ 0.0034244100000000, -0.0010758400000000, 0.0026060900000000 ] - [ 0.0061643100000000, 0.0000216700000000, 0.0032427500000000 ] - [ 0.0042994600000000, -0.0004848900000000, 0.0026718900000000 ] - [ 0.0057541900000000, -0.0000969500000000, 0.0039062800000000 ] - [ -0.0360615800000000, -0.0769834900000000, 0.0381943500000000 ] - [ -0.0058528800000000, 0.0018530900000000, 0.0034818900000000 ] - [ -0.0056239300000000, -0.0005115500000000, 0.0035688200000000 ] - [ -0.0053027900000000, 0.0008386900000000, 0.0032059000000000 ] - [ 0.0059894100000000, 0.0019496500000000, 0.0030322600000000 ] - [ 0.0052745700000000, 0.0008192300000000, 0.0031713300000000 ] - [ 0.0054772300000000, 0.0004767700000000, 0.0006114500000000 ] - [ 0.0053263600000000, 0.0007195700000000, 0.0038852400000000 ] - [ -0.0147050500000000, -0.0362193000000000, 0.0042314800000000 ] - [ -0.0104594900000000, -0.0222095900000000, 0.0007169500000000 ] - [ -0.0118094600000000, -0.0188212100000000, 0.0022380100000000 ] - [ -0.0118620500000000, -0.0193156000000000, 0.0018651400000000 ] - [ 0.0099120200000000, -0.0198507800000000, 0.0003833700000000 ] - [ 0.0118519500000000, -0.0191614100000000, 0.0019752800000000 ] - [ 0.0113184600000000, -0.0189437900000000, 0.0036860300000000 ] - [ 0.0118125600000000, -0.0191708100000000, 0.0018366400000000 ] - [ -0.0030408600000000, 0.0051323200000000, 0.0071708600000000 ] - [ -0.0017091000000000, 0.0067966000000000, 0.0017548900000000 ] - [ -0.0019024400000000, 0.0069103900000000, 0.0007555500000000 ] - [ -0.0017071300000000, 0.0068824300000000, 0.0018241800000000 ] - [ -0.0018319600000000, -0.0068222100000000, 0.0018637700000000 ] - [ -0.0018519400000000, -0.0072414400000000, 0.0016096700000000 ] - [ -0.0018274500000000, -0.0068870700000000, 0.0017600800000000 ] - [ -0.0018363100000000, -0.0072053300000000, 0.0016505500000000 ] - [ 0.0214550100000000, 0.1460546300000000, -0.0225038500000000 ] - [ -0.0085255500000000, 0.0188784800000000, 0.0154258000000000 ] - [ -0.0076972800000000, 0.0215914200000000, 0.0148818400000000 ] - [ -0.0081092400000000, 0.0207358600000000, 0.0149470000000000 ] - [ -0.0083634100000000, -0.0208074700000000, 0.0150462200000000 ] - [ -0.0079601700000000, -0.0216792500000000, 0.0148114100000000 ] - [ -0.0082196700000000, -0.0207224700000000, 0.0149140700000000 ] - [ -0.0079435200000000, -0.0212709000000000, 0.0149114900000000 ] - [ -0.0029272800000000, -0.0068731100000000, -0.0038608500000000 ] - [ -0.0039541300000000, -0.0067906300000000, -0.0039486800000000 ] - [ -0.0043530500000000, -0.0062086200000000, -0.0038626500000000 ] - [ -0.0040520000000000, -0.0066339400000000, -0.0039073700000000 ] - [ 0.0120519300000000, 0.0190411600000000, 0.0021208700000000 ] - [ 0.0117886500000000, 0.0187220800000000, 0.0021417200000000 ] - [ 0.0120573400000000, 0.0188496200000000, 0.0021400400000000 ] - [ 0.0118096400000000, 0.0189212100000000, 0.0017762100000000 ] - [ -0.0087598800000000, 0.0045593000000000, -0.0027070500000000 ] - [ -0.0040802400000000, 0.0061666700000000, -0.0038348200000000 ] - [ -0.0041360000000000, 0.0065904100000000, -0.0037460400000000 ] - [ -0.0040785800000000, 0.0063445200000000, -0.0038666600000000 ] - [ -0.0026261400000000, 0.0025218800000000, 0.0046732900000000 ] - [ 0.0021294700000000, 0.0068219300000000, 0.0014375900000000 ] - [ 0.0016483900000000, 0.0067727300000000, 0.0014019200000000 ] - [ 0.0017706000000000, 0.0068963200000000, 0.0018760600000000 ] - [ 0.0038770200000000, 0.0064590100000000, -0.0038650700000000 ] - [ 0.0042066000000000, 0.0063205000000000, -0.0038607300000000 ] - [ 0.0034327300000000, 0.0065842600000000, -0.0035022500000000 ] - [ 0.0042534600000000, 0.0063616400000000, -0.0040332900000000 ] - [ 0.0081902700000000, -0.0207696600000000, 0.0150456800000000 ] - [ 0.0077283000000000, -0.0213227700000000, 0.0148865300000000 ] - [ 0.0081585200000000, -0.0207707200000000, 0.0149234200000000 ] - [ 0.0077794300000000, -0.0213222400000000, 0.0148244000000000 ] - [ 0.0080585500000000, 0.0207639700000000, 0.0149766300000000 ] - [ 0.0081266700000000, 0.0207871100000000, 0.0149210000000000 ] - [ 0.0082141700000000, 0.0207837600000000, 0.0152373700000000 ] - [ 0.0082558600000000, 0.0207635800000000, 0.0146581000000000 ] - [ 0.0046184700000000, -0.0085761600000000, 0.0021590500000000 ] - [ 0.0016322100000000, -0.0072747600000000, 0.0014922900000000 ] - [ 0.0023938500000000, -0.0070200500000000, 0.0013178000000000 ] - [ 0.0015746500000000, -0.0070129300000000, 0.0019619100000000 ] - [ 0.0066049000000000, -0.0080658300000000, -0.0053889300000000 ] - [ 0.0033019500000000, -0.0067532400000000, -0.0037412700000000 ] - [ 0.0051233900000000, -0.0073762000000000, -0.0020529800000000 ] - [ 0.0036864900000000, -0.0066332600000000, -0.0043198600000000 ] - [ -0.0118982800000000, 0.0193271600000000, 0.0019493000000000 ] - [ -0.0118344000000000, 0.0185808200000000, 0.0020978600000000 ] - [ -0.0119276900000000, 0.0192012100000000, 0.0019772600000000 ] - [ -0.0118942100000000, 0.0187231700000000, 0.0020773200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0231695600000000, -0.0013212300000000, 0.0084279700000000 ] - [ 0.0054088600000000, -0.0003495600000000, -0.0017194000000000 ] - [ 0.0053048100000000, -0.0004521700000000, -0.0021621800000000 ] - [ 0.0053849900000000, -0.0003909200000000, -0.0019677500000000 ] - [ -0.0053597000000000, 0.0005292000000000, -0.0019035600000000 ] - [ -0.0053223300000000, 0.0005398200000000, -0.0019175800000000 ] - [ -0.0053787000000000, 0.0002723100000000, -0.0019744700000000 ] - [ -0.0053592600000000, 0.0004383300000000, -0.0019392900000000 ] - [ 0.0052495500000000, -0.0002941300000000, -0.0017325100000000 ] - [ 0.0052175000000000, 0.0005862500000000, -0.0016143300000000 ] - [ 0.0054962500000000, 0.0005761400000000, -0.0019885100000000 ] - [ 0.0053928800000000, 0.0003256100000000, -0.0020576300000000 ] - [ -0.0054565600000000, -0.0006790900000000, -0.0017797300000000 ] - [ -0.0073319100000000, 0.0022837600000000, -0.0023902600000000 ] - [ -0.0054319300000000, -0.0004812300000000, -0.0022892800000000 ] - [ -0.0053906200000000, -0.0006913200000000, -0.0022534500000000 ] - [ 0.0278716400000000, -0.0032544200000000, -0.0159756800000000 ] - [ 0.0276007000000000, -0.0032434500000000, -0.0161084400000000 ] - [ 0.0275679100000000, -0.0032387700000000, -0.0162992800000000 ] - [ 0.0276092700000000, -0.0032200800000000, -0.0162114100000000 ] - [ -0.0274600600000000, -0.0032172000000000, -0.0162179200000000 ] - [ -0.0276255500000000, -0.0032020900000000, -0.0162160100000000 ] - [ -0.0268074300000000, -0.0036112400000000, -0.0164314600000000 ] - [ -0.0276752300000000, -0.0032133700000000, -0.0161721600000000 ] - [ -0.0275987100000000, 0.0032240100000000, -0.0162938500000000 ] - [ -0.0276021600000000, 0.0032830500000000, -0.0162117800000000 ] - [ -0.0278525800000000, 0.0034245200000000, -0.0161926800000000 ] - [ -0.0276574200000000, 0.0032267800000000, -0.0161822300000000 ] - [ 0.0217032300000000, 0.0128674300000000, -0.0125470800000000 ] - [ 0.0271370000000000, 0.0029882900000000, -0.0158514100000000 ] - [ 0.0276744000000000, 0.0031427700000000, -0.0162975500000000 ] - [ 0.0276476200000000, 0.0033173600000000, -0.0162246300000000 ] - [ -0.0049769500000000, -0.0000047500000000, 0.0036220500000000 ] - [ -0.0051872900000000, -0.0001791400000000, 0.0035845800000000 ] - [ -0.0055260400000000, -0.0003312100000000, 0.0031059400000000 ] - [ -0.0053225000000000, -0.0002497200000000, 0.0031752100000000 ] - [ 0.0062106300000000, -0.0004096200000000, 0.0034124900000000 ] - [ 0.0057935900000000, -0.0002009600000000, 0.0030527000000000 ] - [ 0.0054276300000000, -0.0001867400000000, 0.0023721100000000 ] - [ 0.0053081500000000, -0.0001884500000000, 0.0031110600000000 ] - [ -0.0246619800000000, -0.0383121000000000, 0.0398439000000000 ] - [ -0.0060267300000000, 0.0012515000000000, 0.0040624600000000 ] - [ -0.0051679300000000, 0.0005714900000000, 0.0025573900000000 ] - [ -0.0052099100000000, 0.0002251500000000, 0.0030751400000000 ] - [ 0.0045986700000000, -0.0020947900000000, 0.0035995300000000 ] - [ 0.0051712500000000, 0.0006567700000000, 0.0030292100000000 ] - [ 0.0049445000000000, -0.0005016300000000, 0.0012856000000000 ] - [ 0.0052943500000000, 0.0003484600000000, 0.0031356700000000 ] - [ -0.0111799900000000, -0.0167494200000000, -0.0010275200000000 ] - [ -0.0120076400000000, -0.0201833000000000, 0.0017512200000000 ] - [ -0.0117645800000000, -0.0190282500000000, 0.0033955900000000 ] - [ -0.0118534900000000, -0.0189146400000000, 0.0021653600000000 ] - [ 0.0144929000000000, -0.0168366900000000, 0.0050763600000000 ] - [ 0.0118520300000000, -0.0191245700000000, 0.0019548500000000 ] - [ 0.0107798800000000, -0.0191487200000000, 0.0039812200000000 ] - [ 0.0118548200000000, -0.0189780900000000, 0.0020394300000000 ] - [ -0.0041143300000000, -0.0026359700000000, 0.0124734900000000 ] - [ -0.0017930500000000, 0.0070098000000000, 0.0015130400000000 ] - [ -0.0019082600000000, 0.0065271900000000, 0.0028751500000000 ] - [ -0.0017765400000000, 0.0070460600000000, 0.0019065800000000 ] - [ -0.0018432000000000, -0.0071178600000000, 0.0014320100000000 ] - [ -0.0018258600000000, -0.0070786500000000, 0.0015957500000000 ] - [ -0.0016453000000000, -0.0069967400000000, 0.0018451700000000 ] - [ -0.0017785300000000, -0.0070383700000000, 0.0017893500000000 ] - [ 0.0028533700000000, 0.0592807900000000, -0.0534005100000000 ] - [ -0.0077659000000000, 0.0205058700000000, 0.0147212700000000 ] - [ -0.0079232800000000, 0.0210580300000000, 0.0151234800000000 ] - [ -0.0080550900000000, 0.0209965100000000, 0.0149808200000000 ] - [ -0.0079348000000000, -0.0208986300000000, 0.0148878100000000 ] - [ -0.0081225100000000, -0.0211317600000000, 0.0147973900000000 ] - [ -0.0080039900000000, -0.0210301000000000, 0.0149605700000000 ] - [ -0.0079930000000000, -0.0210302200000000, 0.0149998300000000 ] - [ -0.0039352800000000, -0.0062795600000000, -0.0040407000000000 ] - [ -0.0040431100000000, -0.0065254800000000, -0.0039784900000000 ] - [ -0.0039042300000000, -0.0065259500000000, -0.0038144200000000 ] - [ -0.0040593000000000, -0.0064891500000000, -0.0038533800000000 ] - [ 0.0118518700000000, 0.0191470200000000, 0.0019096700000000 ] - [ 0.0115443000000000, 0.0191628900000000, 0.0018016400000000 ] - [ 0.0118641600000000, 0.0188940900000000, 0.0022268400000000 ] - [ 0.0118236400000000, 0.0187541500000000, 0.0020509000000000 ] - [ -0.0025540600000000, 0.0078919400000000, -0.0064621700000000 ] - [ -0.0039253900000000, 0.0063499500000000, -0.0039731000000000 ] - [ -0.0040466500000000, 0.0064125900000000, -0.0030703700000000 ] - [ -0.0040808500000000, 0.0064975000000000, -0.0038386900000000 ] - [ -0.0005564200000000, 0.0048329600000000, 0.0031713100000000 ] - [ 0.0016919100000000, 0.0070233200000000, 0.0018930600000000 ] - [ 0.0019143600000000, 0.0075269000000000, 0.0022792800000000 ] - [ 0.0017837700000000, 0.0070037800000000, 0.0017508900000000 ] - [ 0.0043368500000000, 0.0066967800000000, -0.0038628100000000 ] - [ 0.0042492400000000, 0.0063644100000000, -0.0038411600000000 ] - [ 0.0038754600000000, 0.0066494000000000, -0.0034909600000000 ] - [ 0.0040556700000000, 0.0064662600000000, -0.0038292900000000 ] - [ 0.0080202900000000, -0.0210188200000000, 0.0150852100000000 ] - [ 0.0079119200000000, -0.0211172900000000, 0.0149553700000000 ] - [ 0.0079641500000000, -0.0208983000000000, 0.0150841600000000 ] - [ 0.0079907100000000, -0.0210564700000000, 0.0149553500000000 ] - [ 0.0079799900000000, 0.0212854300000000, 0.0149381300000000 ] - [ 0.0080647900000000, 0.0207037100000000, 0.0152300100000000 ] - [ 0.0080676800000000, 0.0210246900000000, 0.0152302000000000 ] - [ 0.0080337200000000, 0.0209665900000000, 0.0149384500000000 ] - [ 0.0019980000000000, -0.0069075700000000, 0.0023047400000000 ] - [ 0.0017785200000000, -0.0069753300000000, 0.0018136700000000 ] - [ 0.0014420400000000, -0.0070047900000000, 0.0020902100000000 ] - [ 0.0017397400000000, -0.0070677400000000, 0.0016826900000000 ] - [ 0.0027068800000000, -0.0051817000000000, -0.0010609400000000 ] - [ 0.0039730600000000, -0.0071262500000000, -0.0037656200000000 ] - [ 0.0046377400000000, -0.0077526500000000, -0.0019181300000000 ] - [ 0.0039886100000000, -0.0065747500000000, -0.0038164900000000 ] - [ -0.0119463000000000, 0.0189432100000000, 0.0019589900000000 ] - [ -0.0119037700000000, 0.0188872300000000, 0.0019831000000000 ] - [ -0.0118164200000000, 0.0190054600000000, 0.0020751500000000 ] - [ -0.0118564300000000, 0.0189497000000000, 0.0020405400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0127056600000000, 0.0004414400000000, -0.0120645500000000 ] - [ 0.0053273700000000, -0.0005079600000000, -0.0020527600000000 ] - [ 0.0054380100000000, -0.0004030800000000, -0.0015972600000000 ] - [ 0.0053538100000000, -0.0004668600000000, -0.0018022500000000 ] - [ -0.0053764300000000, 0.0003228900000000, -0.0018671000000000 ] - [ -0.0054140800000000, 0.0003108000000000, -0.0018520200000000 ] - [ -0.0053580300000000, 0.0005818400000000, -0.0017965900000000 ] - [ -0.0053766000000000, 0.0004131300000000, -0.0018312000000000 ] - [ 0.0054859200000000, 0.0011450300000000, -0.0020456000000000 ] - [ 0.0055249100000000, 0.0002623900000000, -0.0021576800000000 ] - [ 0.0052383800000000, 0.0002747500000000, -0.0017806400000000 ] - [ 0.0053451800000000, 0.0005267400000000, -0.0017115600000000 ] - [ -0.0052799800000000, -0.0001778900000000, -0.0019923900000000 ] - [ -0.0033852400000000, -0.0031621600000000, -0.0013891600000000 ] - [ -0.0053027600000000, -0.0003736400000000, -0.0014805000000000 ] - [ -0.0053448600000000, -0.0001667900000000, -0.0015235100000000 ] - [ 0.0273753400000000, -0.0032171400000000, -0.0163802300000000 ] - [ 0.0276430200000000, -0.0032260400000000, -0.0162497900000000 ] - [ 0.0276735400000000, -0.0032322900000000, -0.0160565100000000 ] - [ 0.0276331700000000, -0.0032510500000000, -0.0161460300000000 ] - [ -0.0277817800000000, -0.0032506600000000, -0.0161439200000000 ] - [ -0.0276176400000000, -0.0032662100000000, -0.0161419700000000 ] - [ -0.0284482700000000, -0.0028552300000000, -0.0159255200000000 ] - [ -0.0275666300000000, -0.0032599900000000, -0.0161846700000000 ] - [ -0.0276447400000000, 0.0032500100000000, -0.0160633700000000 ] - [ -0.0276389700000000, 0.0031859100000000, -0.0161469100000000 ] - [ -0.0273898100000000, 0.0030483800000000, -0.0161647300000000 ] - [ -0.0275865800000000, 0.0032443800000000, -0.0161732500000000 ] - [ 0.0336314800000000, -0.0065319600000000, -0.0197246700000000 ] - [ 0.0280986300000000, 0.0034826700000000, -0.0165051400000000 ] - [ 0.0275671400000000, 0.0033256100000000, -0.0160600300000000 ] - [ 0.0275934900000000, 0.0031500300000000, -0.0161318700000000 ] - [ -0.0056082800000000, -0.0005703700000000, 0.0029673200000000 ] - [ -0.0053854400000000, -0.0003947900000000, 0.0030092300000000 ] - [ -0.0050491600000000, -0.0002372900000000, 0.0034933300000000 ] - [ -0.0052514900000000, -0.0003232100000000, 0.0034212600000000 ] - [ 0.0043689900000000, -0.0001532100000000, 0.0031837800000000 ] - [ 0.0047732600000000, -0.0003713000000000, 0.0035449800000000 ] - [ 0.0051422200000000, -0.0003835700000000, 0.0042355500000000 ] - [ 0.0052626800000000, -0.0003844400000000, 0.0034840200000000 ] - [ 0.0145018400000000, 0.0396615700000000, -0.0331381600000000 ] - [ -0.0045425600000000, -0.0006859400000000, 0.0025298100000000 ] - [ -0.0053973600000000, 0.0000327900000000, 0.0040575500000000 ] - [ -0.0053638800000000, 0.0003481900000000, 0.0035229500000000 ] - [ 0.0059701600000000, 0.0026638400000000, 0.0029914200000000 ] - [ 0.0054004700000000, -0.0000925700000000, 0.0035711000000000 ] - [ 0.0056289800000000, 0.0010590600000000, 0.0052947000000000 ] - [ 0.0052781600000000, 0.0002218100000000, 0.0034592400000000 ] - [ -0.0125401700000000, -0.0211936300000000, 0.0050455300000000 ] - [ -0.0117184300000000, -0.0177598600000000, 0.0022848800000000 ] - [ -0.0119609800000000, -0.0189157300000000, 0.0006035100000000 ] - [ -0.0118667900000000, -0.0190329300000000, 0.0018305200000000 ] - [ 0.0092093500000000, -0.0211237200000000, -0.0011026400000000 ] - [ 0.0118664800000000, -0.0188235700000000, 0.0020655000000000 ] - [ 0.0129286800000000, -0.0188024400000000, 0.0000351200000000 ] - [ 0.0118650200000000, -0.0189694700000000, 0.0019617100000000 ] - [ 0.0006169500000000, 0.0168815800000000, -0.0092287000000000 ] - [ -0.0017693100000000, 0.0070580700000000, 0.0019407200000000 ] - [ -0.0016595900000000, 0.0075518800000000, 0.0005949200000000 ] - [ -0.0017941500000000, 0.0070529900000000, 0.0015370500000000 ] - [ -0.0017182000000000, -0.0069537700000000, 0.0020220700000000 ] - [ -0.0017354300000000, -0.0069916000000000, 0.0018591300000000 ] - [ -0.0019155900000000, -0.0070780800000000, 0.0016045400000000 ] - [ -0.0017858700000000, -0.0070372900000000, 0.0016629900000000 ] - [ -0.0191393100000000, -0.0179989900000000, 0.0831399300000000 ] - [ -0.0082619400000000, 0.0215362400000000, 0.0151179100000000 ] - [ -0.0080971700000000, 0.0209765900000000, 0.0147230500000000 ] - [ -0.0079597300000000, 0.0210432000000000, 0.0148649700000000 ] - [ -0.0080732900000000, -0.0211444000000000, 0.0149604200000000 ] - [ -0.0078997200000000, -0.0209055900000000, 0.0150470400000000 ] - [ -0.0080050600000000, -0.0210113200000000, 0.0148864800000000 ] - [ -0.0080254600000000, -0.0210081900000000, 0.0148436300000000 ] - [ -0.0041795400000000, -0.0066922100000000, -0.0037201100000000 ] - [ -0.0040945700000000, -0.0064595000000000, -0.0037953700000000 ] - [ -0.0042360600000000, -0.0064484100000000, -0.0039588600000000 ] - [ -0.0040827100000000, -0.0064813700000000, -0.0039179700000000 ] - [ 0.0118670900000000, 0.0188027000000000, 0.0020979900000000 ] - [ 0.0121777700000000, 0.0187893700000000, 0.0022041300000000 ] - [ 0.0118534700000000, 0.0190558400000000, 0.0017747900000000 ] - [ 0.0118961600000000, 0.0191954700000000, 0.0019473200000000 ] - [ -0.0055891800000000, 0.0050695100000000, -0.0013060400000000 ] - [ -0.0042158300000000, 0.0066267200000000, -0.0037986500000000 ] - [ -0.0040886800000000, 0.0065541500000000, -0.0046966700000000 ] - [ -0.0040584800000000, 0.0064803200000000, -0.0039333300000000 ] - [ 0.0041073700000000, 0.0092419700000000, 0.0002576700000000 ] - [ 0.0018751500000000, 0.0070667000000000, 0.0015548700000000 ] - [ 0.0016480800000000, 0.0065457300000000, 0.0011716300000000 ] - [ 0.0017777800000000, 0.0070704100000000, 0.0016989000000000 ] - [ 0.0038069700000000, 0.0062741500000000, -0.0039078600000000 ] - [ 0.0038921100000000, 0.0066063100000000, -0.0039292400000000 ] - [ 0.0042691000000000, 0.0063264200000000, -0.0042795300000000 ] - [ 0.0040831100000000, 0.0065097500000000, -0.0039423300000000 ] - [ 0.0079897600000000, -0.0210238800000000, 0.0147597600000000 ] - [ 0.0081004700000000, -0.0209202900000000, 0.0148905700000000 ] - [ 0.0080508400000000, -0.0211422800000000, 0.0147606400000000 ] - [ 0.0080289700000000, -0.0209812400000000, 0.0148894200000000 ] - [ 0.0080281000000000, 0.0207565100000000, 0.0149084900000000 ] - [ 0.0079439100000000, 0.0213427300000000, 0.0146161300000000 ] - [ 0.0079684000000000, 0.0210176200000000, 0.0146053300000000 ] - [ 0.0079883700000000, 0.0210739700000000, 0.0149053200000000 ] - [ 0.0015520700000000, -0.0071608900000000, 0.0011425500000000 ] - [ 0.0017857000000000, -0.0070994900000000, 0.0016410600000000 ] - [ 0.0021209100000000, -0.0070722000000000, 0.0013639800000000 ] - [ 0.0018231400000000, -0.0070010500000000, 0.0017710200000000 ] - [ 0.0054348600000000, -0.0077854500000000, -0.0067306800000000 ] - [ 0.0041745200000000, -0.0058340500000000, -0.0040036300000000 ] - [ 0.0035071700000000, -0.0052682600000000, -0.0058254700000000 ] - [ 0.0041518600000000, -0.0064072200000000, -0.0039562200000000 ] - [ -0.0117728000000000, 0.0190064900000000, 0.0020454300000000 ] - [ -0.0118167600000000, 0.0190630300000000, 0.0020232800000000 ] - [ -0.0119037700000000, 0.0189426700000000, 0.0019273800000000 ] - [ -0.0118650400000000, 0.0190016700000000, 0.0019593300000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0125917200000000, -0.0136036400000000, -0.0034484300000000 ] - [ 0.0052370000000000, -0.0005244300000000, -0.0018193800000000 ] - [ 0.0054972200000000, -0.0010667600000000, -0.0026838100000000 ] - [ 0.0052734500000000, -0.0005345000000000, -0.0020396500000000 ] - [ -0.0052733200000000, -0.0012728200000000, -0.0025537900000000 ] - [ -0.0053016700000000, 0.0005047100000000, -0.0019632700000000 ] - [ -0.0050005900000000, -0.0001811800000000, 0.0004276800000000 ] - [ -0.0051561800000000, 0.0004253500000000, -0.0017047700000000 ] - [ 0.0021736800000000, 0.0002380600000000, -0.0035467400000000 ] - [ 0.0054678300000000, 0.0001500600000000, -0.0020130800000000 ] - [ 0.0052249200000000, 0.0002841900000000, -0.0016990500000000 ] - [ 0.0054383900000000, 0.0003274000000000, -0.0018166400000000 ] - [ -0.0055816600000000, -0.0004048800000000, -0.0018987200000000 ] - [ -0.0055924800000000, -0.0006455600000000, -0.0019309200000000 ] - [ -0.0057215000000000, -0.0003880400000000, -0.0018565300000000 ] - [ -0.0060714300000000, -0.0005597800000000, -0.0017371900000000 ] - [ 0.0285171100000000, -0.0038754800000000, -0.0162046600000000 ] - [ 0.0283047800000000, -0.0029830200000000, -0.0161813400000000 ] - [ 0.0278037400000000, -0.0032899000000000, -0.0161694800000000 ] - [ 0.0277415700000000, -0.0031734000000000, -0.0161866000000000 ] - [ -0.0278361200000000, -0.0032768600000000, -0.0160904000000000 ] - [ -0.0276852900000000, -0.0032106000000000, -0.0161535300000000 ] - [ -0.0278313700000000, -0.0032458100000000, -0.0162095300000000 ] - [ -0.0276913400000000, -0.0032148500000000, -0.0162020800000000 ] - [ -0.0289865100000000, 0.0029803400000000, -0.0204338500000000 ] - [ -0.0274195400000000, 0.0033305700000000, -0.0161359400000000 ] - [ -0.0268685100000000, 0.0030657400000000, -0.0161730800000000 ] - [ -0.0275246900000000, 0.0032772800000000, -0.0161594400000000 ] - [ 0.0272090500000000, 0.0037470500000000, -0.0161018700000000 ] - [ 0.0273921000000000, 0.0031965400000000, -0.0161744800000000 ] - [ 0.0275311100000000, 0.0032685300000000, -0.0161812900000000 ] - [ 0.0275169600000000, 0.0032161000000000, -0.0161579000000000 ] - [ 0.0953568600000000, 0.0120245700000000, 0.0223661400000000 ] - [ -0.0045114800000000, -0.0002095000000000, 0.0030734100000000 ] - [ -0.0042299100000000, -0.0003757500000000, 0.0043006400000000 ] - [ -0.0050413800000000, -0.0002035800000000, 0.0032828300000000 ] - [ 0.0046740000000000, -0.0010024300000000, 0.0029743400000000 ] - [ 0.0049202200000000, 0.0005277700000000, 0.0030772900000000 ] - [ 0.0048962100000000, -0.0004770800000000, 0.0042650700000000 ] - [ 0.0048601700000000, -0.0000361600000000, 0.0046288200000000 ] - [ -0.0073841100000000, -0.0030386700000000, 0.0041435900000000 ] - [ -0.0055268000000000, 0.0005428100000000, 0.0032731200000000 ] - [ -0.0057353800000000, 0.0001043000000000, 0.0031846400000000 ] - [ -0.0054432700000000, 0.0003724900000000, 0.0032584100000000 ] - [ 0.0081721900000000, 0.0024784800000000, 0.0029709100000000 ] - [ 0.0066740300000000, -0.0000688600000000, 0.0031065600000000 ] - [ 0.0070903900000000, 0.0020770600000000, 0.0026527500000000 ] - [ 0.0064591400000000, -0.0009587500000000, 0.0040836200000000 ] - [ -0.0111110800000000, -0.0181813600000000, 0.0021909800000000 ] - [ -0.0116843900000000, -0.0189645100000000, 0.0018961200000000 ] - [ -0.0118094800000000, -0.0189234900000000, 0.0020213100000000 ] - [ -0.0118272600000000, -0.0190138900000000, 0.0019732600000000 ] - [ 0.0106073100000000, -0.0225909800000000, -0.0003004500000000 ] - [ 0.0116971200000000, -0.0187179900000000, 0.0020296300000000 ] - [ 0.0120021800000000, -0.0216544200000000, 0.0042067500000000 ] - [ 0.0117087600000000, -0.0185391400000000, 0.0019434600000000 ] - [ -0.0014500500000000, 0.0073398400000000, 0.0014747500000000 ] - [ -0.0016972300000000, 0.0069787800000000, 0.0017440500000000 ] - [ -0.0016534700000000, 0.0069998400000000, 0.0016670800000000 ] - [ -0.0016875500000000, 0.0070131900000000, 0.0017791600000000 ] - [ 0.0016779800000000, -0.0053038200000000, 0.0075122600000000 ] - [ -0.0018888400000000, -0.0070862400000000, 0.0017225100000000 ] - [ 0.0006259100000000, -0.0067616700000000, -0.0004447100000000 ] - [ -0.0018677700000000, -0.0070763300000000, 0.0017113000000000 ] - [ -0.0001877500000000, 0.0198926800000000, 0.0150640400000000 ] - [ -0.0078929100000000, 0.0209127300000000, 0.0149433500000000 ] - [ -0.0077665500000000, 0.0213032100000000, 0.0150892800000000 ] - [ -0.0079485300000000, 0.0210015800000000, 0.0149351200000000 ] - [ 0.0068414100000000, -0.0256861100000000, 0.0164297900000000 ] - [ -0.0082760800000000, -0.0210336800000000, 0.0150694300000000 ] - [ -0.0080781300000000, -0.0210882200000000, 0.0149395900000000 ] - [ -0.0081097300000000, -0.0210307300000000, 0.0149122600000000 ] - [ -0.1499862700000000, 0.0014356900000000, -0.0238551900000000 ] - [ -0.0045599900000000, -0.0066121700000000, -0.0039612900000000 ] - [ -0.0047095200000000, -0.0063588600000000, -0.0039950900000000 ] - [ -0.0042364300000000, -0.0064869200000000, -0.0038745700000000 ] - [ 0.0119569300000000, 0.0190659800000000, 0.0020580900000000 ] - [ 0.0120898800000000, 0.0186558400000000, 0.0024997500000000 ] - [ 0.0119185600000000, 0.0190379500000000, 0.0018772600000000 ] - [ 0.0118971500000000, 0.0190151500000000, 0.0016835200000000 ] - [ -0.0022645200000000, 0.0074239900000000, -0.0037188500000000 ] - [ -0.0038662300000000, 0.0065488400000000, -0.0038655900000000 ] - [ -0.0036637600000000, 0.0065786400000000, -0.0038440600000000 ] - [ -0.0039298700000000, 0.0064991300000000, -0.0038760400000000 ] - [ 0.0019630800000000, 0.0051156700000000, 0.0018277200000000 ] - [ 0.0017104900000000, 0.0073515900000000, 0.0015190700000000 ] - [ 0.0012209700000000, 0.0066728700000000, 0.0013941300000000 ] - [ 0.0016051700000000, 0.0071583800000000, 0.0014560200000000 ] - [ 0.0030798600000000, 0.0066372900000000, -0.0037332000000000 ] - [ 0.0036836000000000, 0.0064817300000000, -0.0038707600000000 ] - [ 0.0030795200000000, 0.0065852800000000, -0.0039829200000000 ] - [ 0.0036802700000000, 0.0066110100000000, -0.0039023600000000 ] - [ 0.0083654500000000, -0.0203863500000000, 0.0151199500000000 ] - [ 0.0080042000000000, -0.0212059800000000, 0.0149378400000000 ] - [ 0.0082380200000000, -0.0208293600000000, 0.0146613800000000 ] - [ 0.0079726600000000, -0.0211555300000000, 0.0147437200000000 ] - [ 0.0078980000000000, 0.0206375700000000, 0.0150056700000000 ] - [ 0.0072965400000000, 0.0220688900000000, 0.0143687300000000 ] - [ 0.0079341900000000, 0.0202533400000000, 0.0150120900000000 ] - [ 0.0083354700000000, 0.0235493900000000, 0.0162767700000000 ] - [ 0.0029415700000000, -0.0062836200000000, 0.0013136300000000 ] - [ 0.0029260300000000, -0.0079759000000000, 0.0009040900000000 ] - [ 0.0018815300000000, -0.0069168200000000, 0.0018947400000000 ] - [ 0.0018632400000000, -0.0071393600000000, 0.0018255000000000 ] - [ 0.0044858200000000, -0.0063012900000000, -0.0038647000000000 ] - [ 0.0044421600000000, -0.0065839400000000, -0.0038972200000000 ] - [ 0.0044379500000000, -0.0064494200000000, -0.0041014900000000 ] - [ 0.0044806800000000, -0.0064828000000000, -0.0041356100000000 ] - [ -0.0050243300000000, 0.0228179300000000, 0.0017288900000000 ] - [ -0.0120466900000000, 0.0188575600000000, 0.0021032900000000 ] - [ -0.0119966800000000, 0.0191045800000000, 0.0022429300000000 ] - [ -0.0119378400000000, 0.0188976600000000, 0.0020715000000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016601900000000, 0.0122055000000000, -0.0004577400000000 ] - [ 0.0055017300000000, -0.0003276400000000, -0.0019571200000000 ] - [ 0.0052397000000000, 0.0002142800000000, -0.0010790200000000 ] - [ 0.0054648000000000, -0.0003217300000000, -0.0017289300000000 ] - [ -0.0054574900000000, 0.0021649300000000, -0.0012024000000000 ] - [ -0.0054333700000000, 0.0003460200000000, -0.0018058200000000 ] - [ -0.0057455000000000, 0.0010357000000000, -0.0042333500000000 ] - [ -0.0055815200000000, 0.0004269100000000, -0.0020685100000000 ] - [ 0.0086092900000000, 0.0006270300000000, -0.0001897500000000 ] - [ 0.0052715000000000, 0.0007052800000000, -0.0017573300000000 ] - [ 0.0055123900000000, 0.0005710600000000, -0.0020753800000000 ] - [ 0.0052995000000000, 0.0005262700000000, -0.0019547800000000 ] - [ -0.0051523700000000, -0.0004504800000000, -0.0018714500000000 ] - [ -0.0051399500000000, -0.0002111800000000, -0.0018395900000000 ] - [ -0.0050088000000000, -0.0004674000000000, -0.0019137300000000 ] - [ -0.0046568400000000, -0.0002929800000000, -0.0020270900000000 ] - [ 0.0267160700000000, -0.0025780100000000, -0.0161509700000000 ] - [ 0.0269226000000000, -0.0034955900000000, -0.0161729900000000 ] - [ 0.0274371900000000, -0.0031820300000000, -0.0161862500000000 ] - [ 0.0274999900000000, -0.0032986400000000, -0.0161703100000000 ] - [ -0.0274045800000000, -0.0031933500000000, -0.0162695900000000 ] - [ -0.0275569700000000, -0.0032595500000000, -0.0162037800000000 ] - [ -0.0274102000000000, -0.0032256100000000, -0.0161474300000000 ] - [ -0.0275510500000000, -0.0032576600000000, -0.0161552400000000 ] - [ -0.0262100500000000, 0.0034841200000000, -0.0119488100000000 ] - [ -0.0278235300000000, 0.0031375900000000, -0.0162216300000000 ] - [ -0.0283888300000000, 0.0034038500000000, -0.0161742500000000 ] - [ -0.0277206400000000, 0.0031938000000000, -0.0161952900000000 ] - [ 0.0280380900000000, 0.0027283000000000, -0.0162494900000000 ] - [ 0.0278558700000000, 0.0032763200000000, -0.0161815500000000 ] - [ 0.0277124600000000, 0.0032017300000000, -0.0161752200000000 ] - [ 0.0277269500000000, 0.0032548300000000, -0.0161990200000000 ] - [ -0.1116992000000000, -0.0133388200000000, -0.0174234900000000 ] - [ -0.0060728700000000, -0.0003667100000000, 0.0035257700000000 ] - [ -0.0063345700000000, -0.0001963200000000, 0.0023205100000000 ] - [ -0.0055351700000000, -0.0003669200000000, 0.0033135500000000 ] - [ 0.0059069900000000, 0.0004412800000000, 0.0036261800000000 ] - [ 0.0056632900000000, -0.0011082700000000, 0.0035212200000000 ] - [ 0.0056805500000000, -0.0000914600000000, 0.0023230300000000 ] - [ 0.0057205300000000, -0.0005398300000000, 0.0019508600000000 ] - [ -0.0031588700000000, 0.0035784100000000, 0.0024414300000000 ] - [ -0.0050441200000000, 0.0000258500000000, 0.0033197800000000 ] - [ -0.0048322300000000, 0.0004702600000000, 0.0034149000000000 ] - [ -0.0051271400000000, 0.0001995600000000, 0.0033387300000000 ] - [ 0.0023765600000000, -0.0019268100000000, 0.0036204800000000 ] - [ 0.0038849000000000, 0.0006445000000000, 0.0034903700000000 ] - [ 0.0034692200000000, -0.0015160000000000, 0.0039671100000000 ] - [ 0.0041025500000000, 0.0015423200000000, 0.0025210700000000 ] - [ -0.0126012300000000, -0.0197493000000000, 0.0018323700000000 ] - [ -0.0120380900000000, -0.0189872700000000, 0.0021263800000000 ] - [ -0.0119134300000000, -0.0190263300000000, 0.0019815500000000 ] - [ -0.0118953100000000, -0.0189352800000000, 0.0020260600000000 ] - [ 0.0131034700000000, -0.0153400800000000, 0.0043208700000000 ] - [ 0.0120219900000000, -0.0192327800000000, 0.0020006600000000 ] - [ 0.0117143700000000, -0.0162978200000000, -0.0002286400000000 ] - [ 0.0120128700000000, -0.0194130200000000, 0.0020508400000000 ] - [ -0.0021151200000000, 0.0067332200000000, 0.0019797200000000 ] - [ -0.0018685600000000, 0.0070904900000000, 0.0017095800000000 ] - [ -0.0019162300000000, 0.0070835600000000, 0.0017801400000000 ] - [ -0.0018828600000000, 0.0070787900000000, 0.0016684400000000 ] - [ -0.0053461800000000, -0.0088059600000000, -0.0042097200000000 ] - [ -0.0016725700000000, -0.0069866400000000, 0.0017312500000000 ] - [ -0.0041882100000000, -0.0073037300000000, 0.0038514000000000 ] - [ -0.0016964200000000, -0.0069978000000000, 0.0017423200000000 ] - [ -0.0157180200000000, 0.0221272900000000, 0.0148146000000000 ] - [ -0.0081481800000000, 0.0211290500000000, 0.0148938400000000 ] - [ -0.0082524500000000, 0.0207361500000000, 0.0147559500000000 ] - [ -0.0080653400000000, 0.0210393900000000, 0.0149100200000000 ] - [ -0.0232650700000000, -0.0161943600000000, 0.0133953000000000 ] - [ -0.0077383500000000, -0.0210070200000000, 0.0147756900000000 ] - [ -0.0079323600000000, -0.0209568100000000, 0.0148976300000000 ] - [ -0.0079067000000000, -0.0210111500000000, 0.0149314800000000 ] - [ 0.1479799400000000, -0.0131815900000000, 0.0180721300000000 ] - [ -0.0035697800000000, -0.0063820900000000, -0.0038134100000000 ] - [ -0.0034273000000000, -0.0066137100000000, -0.0037828200000000 ] - [ -0.0039053000000000, -0.0064827800000000, -0.0038982200000000 ] - [ 0.0117637600000000, 0.0188844900000000, 0.0019464800000000 ] - [ 0.0116307000000000, 0.0192948000000000, 0.0014994100000000 ] - [ 0.0118009200000000, 0.0189130600000000, 0.0021297600000000 ] - [ 0.0118202400000000, 0.0189391000000000, 0.0023229900000000 ] - [ -0.0058907000000000, 0.0055486700000000, -0.0040545200000000 ] - [ -0.0042775500000000, 0.0064245700000000, -0.0039065400000000 ] - [ -0.0044838600000000, 0.0063910100000000, -0.0039271200000000 ] - [ -0.0042130600000000, 0.0064764800000000, -0.0038965900000000 ] - [ 0.0015975800000000, 0.0089752200000000, 0.0016080300000000 ] - [ 0.0018566200000000, 0.0067309000000000, 0.0019260700000000 ] - [ 0.0023472200000000, 0.0074040600000000, 0.0020596600000000 ] - [ 0.0019591900000000, 0.0069140100000000, 0.0019926600000000 ] - [ 0.0050711100000000, 0.0063319600000000, -0.0040429100000000 ] - [ 0.0044649500000000, 0.0064895100000000, -0.0038997600000000 ] - [ 0.0050704700000000, 0.0063838800000000, -0.0037901100000000 ] - [ 0.0044654200000000, 0.0063623100000000, -0.0038705400000000 ] - [ 0.0076450700000000, -0.0216606700000000, 0.0147235600000000 ] - [ 0.0080077200000000, -0.0208322000000000, 0.0149078100000000 ] - [ 0.0077724700000000, -0.0212147800000000, 0.0151900400000000 ] - [ 0.0080443200000000, -0.0208843100000000, 0.0151035800000000 ] - [ 0.0081144200000000, 0.0214050500000000, 0.0148384900000000 ] - [ 0.0087025800000000, 0.0199655200000000, 0.0154892400000000 ] - [ 0.0080960200000000, 0.0217921600000000, 0.0148171100000000 ] - [ 0.0076878200000000, 0.0184953600000000, 0.0135515900000000 ] - [ 0.0006104900000000, -0.0077933400000000, 0.0021427600000000 ] - [ 0.0006128700000000, -0.0060791300000000, 0.0025636300000000 ] - [ 0.0016820400000000, -0.0071602300000000, 0.0015579500000000 ] - [ 0.0016984700000000, -0.0069291200000000, 0.0016283700000000 ] - [ 0.0036531300000000, -0.0066679600000000, -0.0039073000000000 ] - [ 0.0036936300000000, -0.0063846100000000, -0.0038738600000000 ] - [ 0.0036941900000000, -0.0065383700000000, -0.0036722800000000 ] - [ 0.0036516700000000, -0.0064997000000000, -0.0036359000000000 ] - [ -0.0188501800000000, 0.0150172700000000, 0.0022806200000000 ] - [ -0.0116684200000000, 0.0190981000000000, 0.0018992100000000 ] - [ -0.0117236200000000, 0.0188470100000000, 0.0017447800000000 ] - [ -0.0117839400000000, 0.0190547500000000, 0.0019305600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0105220100000000, 0.0378993900000000, 0.0082804300000000 ] - [ 0.0053993400000000, -0.0006549400000000, -0.0017684700000000 ] - [ 0.0052958700000000, -0.0001219600000000, -0.0017501700000000 ] - [ 0.0053624600000000, -0.0006074700000000, -0.0020089200000000 ] - [ -0.0054689500000000, 0.0010963700000000, -0.0020565100000000 ] - [ -0.0053841800000000, 0.0002527000000000, -0.0018502500000000 ] - [ -0.0054312000000000, 0.0006933300000000, -0.0006432100000000 ] - [ -0.0054180400000000, 0.0002004300000000, -0.0018920200000000 ] - [ 0.0080969600000000, 0.0002505800000000, -0.0000044100000000 ] - [ 0.0053835300000000, 0.0002242700000000, -0.0019921100000000 ] - [ 0.0053187600000000, 0.0005687100000000, -0.0020930400000000 ] - [ 0.0053458800000000, 0.0003574000000000, -0.0018174000000000 ] - [ -0.0052155100000000, -0.0004972700000000, -0.0019101000000000 ] - [ -0.0054394500000000, -0.0003207000000000, -0.0019622700000000 ] - [ -0.0050802600000000, -0.0005810600000000, -0.0018494600000000 ] - [ -0.0056192000000000, -0.0001815900000000, -0.0014481000000000 ] - [ 0.0274541100000000, -0.0036506200000000, -0.0166029300000000 ] - [ 0.0270641700000000, -0.0034625200000000, -0.0160788000000000 ] - [ 0.0275039200000000, -0.0031899600000000, -0.0161099900000000 ] - [ 0.0276811600000000, -0.0032397200000000, -0.0162151900000000 ] - [ -0.0276163600000000, -0.0030720900000000, -0.0162472600000000 ] - [ -0.0276007700000000, -0.0033369900000000, -0.0161627100000000 ] - [ -0.0276118600000000, -0.0031023000000000, -0.0161570900000000 ] - [ -0.0275960500000000, -0.0033022500000000, -0.0161804500000000 ] - [ -0.0279506900000000, 0.0026785100000000, -0.0184605000000000 ] - [ -0.0276543600000000, 0.0029784100000000, -0.0161388100000000 ] - [ -0.0277501100000000, 0.0033570200000000, -0.0161203300000000 ] - [ -0.0276295000000000, 0.0031279700000000, -0.0161792400000000 ] - [ 0.0274738600000000, 0.0034459800000000, -0.0161840100000000 ] - [ 0.0278215000000000, 0.0033542800000000, -0.0161822600000000 ] - [ 0.0276249400000000, 0.0032381400000000, -0.0161427600000000 ] - [ 0.0276533200000000, 0.0032115100000000, -0.0162200900000000 ] - [ 0.0120863300000000, 0.0207562700000000, 0.0101575900000000 ] - [ -0.0053790500000000, -0.0007709200000000, 0.0032292200000000 ] - [ -0.0054817500000000, -0.0003655000000000, 0.0030893000000000 ] - [ -0.0053095300000000, -0.0005213900000000, 0.0032719900000000 ] - [ 0.0053000800000000, -0.0003177000000000, 0.0033719900000000 ] - [ 0.0055101800000000, -0.0007639000000000, 0.0032096100000000 ] - [ 0.0053524000000000, -0.0003260300000000, 0.0039190200000000 ] - [ 0.0054294400000000, -0.0004414300000000, 0.0023551100000000 ] - [ -0.0048810500000000, -0.0017711700000000, 0.0035132700000000 ] - [ -0.0053201600000000, -0.0001807900000000, 0.0032812300000000 ] - [ -0.0051789600000000, 0.0007547200000000, 0.0032336600000000 ] - [ -0.0052676000000000, 0.0000360700000000, 0.0033599200000000 ] - [ 0.0044371400000000, -0.0007978800000000, 0.0031212400000000 ] - [ 0.0053782600000000, 0.0001553000000000, 0.0031684200000000 ] - [ 0.0050682900000000, 0.0005924000000000, 0.0060922000000000 ] - [ 0.0055888100000000, -0.0002556900000000, 0.0036212500000000 ] - [ -0.0124583800000000, -0.0188602800000000, 0.0021844300000000 ] - [ -0.0116248700000000, -0.0187434200000000, 0.0020875300000000 ] - [ -0.0118345700000000, -0.0191273700000000, 0.0019901100000000 ] - [ -0.0118976900000000, -0.0188614900000000, 0.0019993000000000 ] - [ 0.0108506200000000, -0.0166798700000000, 0.0046511200000000 ] - [ 0.0118799700000000, -0.0188174900000000, 0.0021388300000000 ] - [ 0.0107749400000000, -0.0180002300000000, 0.0006571700000000 ] - [ 0.0119024200000000, -0.0186311800000000, 0.0021986000000000 ] - [ -0.0017925800000000, 0.0071377400000000, 0.0016906900000000 ] - [ -0.0018134700000000, 0.0071392100000000, 0.0017215700000000 ] - [ -0.0017911100000000, 0.0068571800000000, 0.0017469600000000 ] - [ -0.0018205200000000, 0.0071298300000000, 0.0016598600000000 ] - [ -0.0014635900000000, -0.0096178200000000, 0.0013269000000000 ] - [ -0.0017387600000000, -0.0069438500000000, 0.0017828300000000 ] - [ -0.0015586700000000, -0.0073105900000000, 0.0017338800000000 ] - [ -0.0017532300000000, -0.0069299000000000, 0.0017858000000000 ] - [ -0.0076225800000000, 0.0214010600000000, 0.0151349500000000 ] - [ -0.0079919100000000, 0.0213042300000000, 0.0148840200000000 ] - [ -0.0081673300000000, 0.0207387300000000, 0.0148853500000000 ] - [ -0.0079443000000000, 0.0211700800000000, 0.0149208500000000 ] - [ -0.0220085700000000, -0.0190539400000000, 0.0135251800000000 ] - [ -0.0081289500000000, -0.0206942900000000, 0.0150602000000000 ] - [ -0.0079422000000000, -0.0211250200000000, 0.0149973800000000 ] - [ -0.0080277500000000, -0.0208763500000000, 0.0149118300000000 ] - [ 0.0025630500000000, -0.0784651200000000, -0.0218514800000000 ] - [ -0.0041804600000000, -0.0061567900000000, -0.0038707200000000 ] - [ -0.0039444400000000, -0.0065605400000000, -0.0038556200000000 ] - [ -0.0040752600000000, -0.0063885000000000, -0.0038686800000000 ] - [ 0.0118613000000000, 0.0189857600000000, 0.0020037900000000 ] - [ 0.0115185400000000, 0.0192619900000000, 0.0018687500000000 ] - [ 0.0118415700000000, 0.0190283900000000, 0.0018864900000000 ] - [ 0.0117758700000000, 0.0190443400000000, 0.0023341000000000 ] - [ -0.0050150100000000, 0.0071995400000000, -0.0041322200000000 ] - [ -0.0041326600000000, 0.0067115300000000, -0.0038737200000000 ] - [ -0.0041663200000000, 0.0063596800000000, -0.0038552500000000 ] - [ -0.0040817900000000, 0.0065525400000000, -0.0039031600000000 ] - [ 0.0008490000000000, 0.0124289000000000, -0.0001875000000000 ] - [ 0.0020969200000000, 0.0093247500000000, 0.0018488300000000 ] - [ 0.0019408900000000, 0.0071203100000000, 0.0020877900000000 ] - [ 0.0017957200000000, 0.0071222200000000, 0.0015222000000000 ] - [ 0.0041734800000000, 0.0064785400000000, -0.0038270100000000 ] - [ 0.0041942500000000, 0.0065058900000000, -0.0038237100000000 ] - [ 0.0042230000000000, 0.0064774200000000, -0.0042262500000000 ] - [ 0.0040674600000000, 0.0065082600000000, -0.0040024400000000 ] - [ 0.0079384100000000, -0.0211182500000000, 0.0147634600000000 ] - [ 0.0080427800000000, -0.0208910500000000, 0.0149445100000000 ] - [ 0.0081480200000000, -0.0209932700000000, 0.0147132100000000 ] - [ 0.0080823800000000, -0.0208537900000000, 0.0150461100000000 ] - [ 0.0079552200000000, 0.0211617400000000, 0.0148345200000000 ] - [ 0.0085679200000000, 0.0219029400000000, 0.0136639800000000 ] - [ 0.0077963400000000, 0.0212838500000000, 0.0142810200000000 ] - [ 0.0091008200000000, 0.0226078600000000, 0.0162276200000000 ] - [ 0.0022234100000000, -0.0065517500000000, 0.0013635800000000 ] - [ 0.0007616600000000, -0.0061818700000000, 0.0023605400000000 ] - [ 0.0017819200000000, -0.0070001900000000, 0.0017827600000000 ] - [ 0.0017264900000000, -0.0069515900000000, 0.0016701600000000 ] - [ 0.0040609100000000, -0.0065636800000000, -0.0038531900000000 ] - [ 0.0040236000000000, -0.0064994300000000, -0.0038790400000000 ] - [ 0.0041710100000000, -0.0065023700000000, -0.0040047100000000 ] - [ 0.0038899400000000, -0.0065664200000000, -0.0037976900000000 ] - [ -0.0050543700000000, 0.0190876400000000, 0.0021661300000000 ] - [ -0.0116303200000000, 0.0192456600000000, 0.0018446300000000 ] - [ -0.0118980200000000, 0.0187055000000000, 0.0021147800000000 ] - [ -0.0118442800000000, 0.0191384500000000, 0.0019614700000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0223090000000000, -0.0400488700000000, -0.0125558900000000 ] - [ 0.0053393300000000, -0.0001971600000000, -0.0020016900000000 ] - [ 0.0054420100000000, -0.0007326500000000, -0.0020241600000000 ] - [ 0.0053761000000000, -0.0002496400000000, -0.0017629600000000 ] - [ -0.0052658400000000, -0.0002459200000000, -0.0017151000000000 ] - [ -0.0053513500000000, 0.0006001000000000, -0.0019199300000000 ] - [ -0.0053047800000000, 0.0001598300000000, -0.0031234100000000 ] - [ -0.0053170600000000, 0.0006511500000000, -0.0018768800000000 ] - [ 0.0026390300000000, 0.0006047500000000, -0.0037638600000000 ] - [ 0.0053565900000000, 0.0006258400000000, -0.0017785600000000 ] - [ 0.0054200600000000, 0.0002840500000000, -0.0016779000000000 ] - [ 0.0053929600000000, 0.0004946100000000, -0.0019529300000000 ] - [ -0.0055201000000000, -0.0003597500000000, -0.0018603600000000 ] - [ -0.0052973300000000, -0.0005336300000000, -0.0018082700000000 ] - [ -0.0056574600000000, -0.0002744700000000, -0.0019191000000000 ] - [ -0.0051209800000000, -0.0006740400000000, -0.0023215800000000 ] - [ 0.0277855400000000, -0.0028268900000000, -0.0157489800000000 ] - [ 0.0281665400000000, -0.0029961300000000, -0.0162805700000000 ] - [ 0.0277383200000000, -0.0032818000000000, -0.0162472600000000 ] - [ 0.0275621000000000, -0.0032323400000000, -0.0161423300000000 ] - [ -0.0276270400000000, -0.0033977400000000, -0.0161100200000000 ] - [ -0.0276427800000000, -0.0031328800000000, -0.0161947900000000 ] - [ -0.0276316600000000, -0.0033702500000000, -0.0161998600000000 ] - [ -0.0276474500000000, -0.0031710300000000, -0.0161766200000000 ] - [ -0.0272665000000000, 0.0038002200000000, -0.0140468100000000 ] - [ -0.0275866800000000, 0.0034925000000000, -0.0162190200000000 ] - [ -0.0274946200000000, 0.0031159700000000, -0.0162330800000000 ] - [ -0.0276154700000000, 0.0033441900000000, -0.0161759500000000 ] - [ 0.0277705300000000, 0.0030250400000000, -0.0161717100000000 ] - [ 0.0274209900000000, 0.0031167900000000, -0.0161744300000000 ] - [ 0.0276170600000000, 0.0032318400000000, -0.0162144100000000 ] - [ 0.0275891500000000, 0.0032590300000000, -0.0161368500000000 ] - [ -0.0222225100000000, -0.0211511700000000, -0.0035537000000000 ] - [ -0.0051896100000000, 0.0002004100000000, 0.0033668600000000 ] - [ -0.0050884300000000, -0.0002041100000000, 0.0034999200000000 ] - [ -0.0052646000000000, -0.0000489300000000, 0.0033232700000000 ] - [ 0.0052743400000000, -0.0002519500000000, 0.0032234900000000 ] - [ 0.0050604800000000, 0.0001968900000000, 0.0033861500000000 ] - [ 0.0052209600000000, -0.0002452200000000, 0.0026847400000000 ] - [ 0.0051421900000000, -0.0001298600000000, 0.0042438300000000 ] - [ -0.0056954500000000, 0.0023734800000000, 0.0030666000000000 ] - [ -0.0052526500000000, 0.0007479300000000, 0.0033146000000000 ] - [ -0.0053951300000000, -0.0001823000000000, 0.0033618100000000 ] - [ -0.0053059700000000, 0.0005363900000000, 0.0032361200000000 ] - [ 0.0061349400000000, 0.0013573300000000, 0.0034707100000000 ] - [ 0.0051999700000000, 0.0004129300000000, 0.0034279000000000 ] - [ 0.0055155300000000, -0.0000234600000000, 0.0004912200000000 ] - [ 0.0049934600000000, 0.0008207000000000, 0.0029945000000000 ] - [ -0.0112549900000000, -0.0190882600000000, 0.0018347700000000 ] - [ -0.0120978500000000, -0.0192077700000000, 0.0019356400000000 ] - [ -0.0118867100000000, -0.0188251200000000, 0.0020106900000000 ] - [ -0.0118233700000000, -0.0190888100000000, 0.0019963800000000 ] - [ 0.0128829600000000, -0.0212775400000000, -0.0006679200000000 ] - [ 0.0118377500000000, -0.0191350400000000, 0.0018821400000000 ] - [ 0.0129415700000000, -0.0199544400000000, 0.0033454500000000 ] - [ 0.0118183500000000, -0.0193142100000000, 0.0018008500000000 ] - [ -0.0017692800000000, 0.0069293400000000, 0.0017655700000000 ] - [ -0.0017492000000000, 0.0069264400000000, 0.0017332400000000 ] - [ -0.0017755900000000, 0.0072293600000000, 0.0017047100000000 ] - [ -0.0017485300000000, 0.0069628000000000, 0.0017894700000000 ] - [ -0.0020886300000000, -0.0044368500000000, 0.0021424500000000 ] - [ -0.0018235200000000, -0.0071262300000000, 0.0016725900000000 ] - [ -0.0020059900000000, -0.0067602800000000, 0.0017112500000000 ] - [ -0.0018115700000000, -0.0071428500000000, 0.0016698300000000 ] - [ -0.0084243200000000, 0.0206215700000000, 0.0147203100000000 ] - [ -0.0080345000000000, 0.0207405900000000, 0.0149548700000000 ] - [ -0.0078497500000000, 0.0213039500000000, 0.0149604200000000 ] - [ -0.0080681100000000, 0.0208721300000000, 0.0149253600000000 ] - [ 0.0059240300000000, -0.0229809000000000, 0.0163441900000000 ] - [ -0.0078879600000000, -0.0213452000000000, 0.0147839900000000 ] - [ -0.0080677300000000, -0.0209178100000000, 0.0148500200000000 ] - [ -0.0079903000000000, -0.0211658200000000, 0.0149309500000000 ] - [ -0.0120721000000000, 0.0666317700000000, 0.0146691200000000 ] - [ -0.0039628600000000, -0.0068260100000000, -0.0039047800000000 ] - [ -0.0041996200000000, -0.0064132500000000, -0.0039146900000000 ] - [ -0.0040698500000000, -0.0065799400000000, -0.0039036600000000 ] - [ 0.0118598900000000, 0.0189687600000000, 0.0020020200000000 ] - [ 0.0122027700000000, 0.0186899300000000, 0.0021398800000000 ] - [ 0.0118772500000000, 0.0189245500000000, 0.0021187800000000 ] - [ 0.0119461700000000, 0.0189076200000000, 0.0016648000000000 ] - [ -0.0031409200000000, 0.0057635800000000, -0.0036384600000000 ] - [ -0.0040090500000000, 0.0062628200000000, -0.0038991200000000 ] - [ -0.0039776700000000, 0.0066096300000000, -0.0039161100000000 ] - [ -0.0040596100000000, 0.0064242400000000, -0.0038700500000000 ] - [ 0.0027159600000000, 0.0015351200000000, 0.0036768900000000 ] - [ 0.0014831600000000, 0.0048252900000000, 0.0016052800000000 ] - [ 0.0016226800000000, 0.0069559200000000, 0.0013676000000000 ] - [ 0.0017651700000000, 0.0069492500000000, 0.0019286200000000 ] - [ 0.0039726800000000, 0.0064927500000000, -0.0039437200000000 ] - [ 0.0039505600000000, 0.0064603500000000, -0.0039465500000000 ] - [ 0.0039188100000000, 0.0064918100000000, -0.0035487000000000 ] - [ 0.0040743300000000, 0.0064646800000000, -0.0037733200000000 ] - [ 0.0080726700000000, -0.0209240200000000, 0.0150840600000000 ] - [ 0.0079669000000000, -0.0211520100000000, 0.0149017100000000 ] - [ 0.0078641000000000, -0.0210498400000000, 0.0151330500000000 ] - [ 0.0079341400000000, -0.0211878300000000, 0.0147986400000000 ] - [ 0.0080500700000000, 0.0208825900000000, 0.0150117900000000 ] - [ 0.0074472000000000, 0.0201464500000000, 0.0161679400000000 ] - [ 0.0082364000000000, 0.0207548500000000, 0.0155614100000000 ] - [ 0.0069265100000000, 0.0194499500000000, 0.0136117200000000 ] - [ 0.0013398600000000, -0.0075194800000000, 0.0020866000000000 ] - [ 0.0028041600000000, -0.0078923800000000, 0.0010939800000000 ] - [ 0.0017818700000000, -0.0070754000000000, 0.0016729200000000 ] - [ 0.0018363200000000, -0.0071171400000000, 0.0017866200000000 ] - [ 0.0040861800000000, -0.0063999000000000, -0.0039187500000000 ] - [ 0.0041233900000000, -0.0064683000000000, -0.0038936500000000 ] - [ 0.0039665600000000, -0.0064857700000000, -0.0037730900000000 ] - [ 0.0042511400000000, -0.0064178100000000, -0.0039782100000000 ] - [ -0.0187469000000000, 0.0188431300000000, 0.0018515500000000 ] - [ -0.0120891500000000, 0.0187048700000000, 0.0021587900000000 ] - [ -0.0118235900000000, 0.0192455600000000, 0.0018897600000000 ] - [ -0.0118781300000000, 0.0188148200000000, 0.0020393600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003725000000000, 0.0126438600000000, 0.0009996700000000 ] - [ 0.0053087100000000, -0.0005245800000000, -0.0016390500000000 ] - [ 0.0057495500000000, -0.0008036500000000, -0.0025987300000000 ] - [ 0.0054274500000000, -0.0004351500000000, -0.0019953000000000 ] - [ -0.0054310500000000, -0.0018498500000000, -0.0027528400000000 ] - [ -0.0053734200000000, 0.0004339500000000, -0.0019108200000000 ] - [ -0.0051326000000000, 0.0005607700000000, -0.0022441200000000 ] - [ -0.0053969900000000, 0.0003831800000000, -0.0019305400000000 ] - [ 0.0062232000000000, 0.0002983100000000, -0.0011233700000000 ] - [ 0.0053294000000000, 0.0004602800000000, -0.0017137300000000 ] - [ 0.0052995800000000, 0.0004619400000000, -0.0020111800000000 ] - [ 0.0053553100000000, 0.0004075200000000, -0.0019777300000000 ] - [ -0.0052034400000000, -0.0005952300000000, -0.0019572400000000 ] - [ -0.0052137900000000, -0.0006472500000000, -0.0018695500000000 ] - [ -0.0054173400000000, -0.0003678800000000, -0.0018909800000000 ] - [ -0.0052381400000000, -0.0003846300000000, -0.0020908600000000 ] - [ 0.0277240700000000, -0.0030260100000000, -0.0159697100000000 ] - [ 0.0276179600000000, -0.0034573500000000, -0.0161184100000000 ] - [ 0.0275541800000000, -0.0032823200000000, -0.0163045600000000 ] - [ 0.0276273800000000, -0.0031866800000000, -0.0162407300000000 ] - [ -0.0276264800000000, -0.0032307200000000, -0.0162567200000000 ] - [ -0.0276099600000000, -0.0032407200000000, -0.0161816300000000 ] - [ -0.0276909300000000, -0.0031947200000000, -0.0161351100000000 ] - [ -0.0276615300000000, -0.0032505400000000, -0.0161933100000000 ] - [ -0.0295905900000000, 0.0032377300000000, 0.0140343000000000 ] - [ -0.0275943800000000, 0.0033146300000000, -0.0162008700000000 ] - [ -0.0269036800000000, 0.0035832000000000, -0.0152104900000000 ] - [ -0.0277097900000000, 0.0032021300000000, -0.0162262400000000 ] - [ 0.0275737400000000, 0.0033847000000000, -0.0160606600000000 ] - [ 0.0276123800000000, 0.0031377400000000, -0.0160736000000000 ] - [ 0.0276136900000000, 0.0032236100000000, -0.0162354600000000 ] - [ 0.0276241800000000, 0.0032498400000000, -0.0162273900000000 ] - [ 0.0168302700000000, 0.0053271100000000, 0.0247423600000000 ] - [ -0.0052202200000000, -0.0003721100000000, 0.0035618000000000 ] - [ -0.0065259100000000, 0.0000390900000000, 0.0018209500000000 ] - [ -0.0052992700000000, -0.0003171800000000, 0.0031754600000000 ] - [ 0.0052668000000000, -0.0005347500000000, 0.0027642400000000 ] - [ 0.0054085900000000, -0.0002636200000000, 0.0028724200000000 ] - [ 0.0052244700000000, -0.0002845800000000, 0.0031386100000000 ] - [ 0.0052732100000000, -0.0002827200000000, 0.0029052500000000 ] - [ -0.0056953800000000, -0.0002721400000000, 0.0042799200000000 ] - [ -0.0053202400000000, 0.0003061600000000, 0.0035725000000000 ] - [ -0.0053644400000000, 0.0003794600000000, 0.0031798100000000 ] - [ -0.0053042300000000, 0.0002148200000000, 0.0032076200000000 ] - [ 0.0035484800000000, -0.0018313700000000, 0.0028268200000000 ] - [ 0.0046948700000000, 0.0003476900000000, 0.0031684700000000 ] - [ 0.0055510200000000, 0.0008712700000000, 0.0027259300000000 ] - [ 0.0052664300000000, 0.0001730700000000, 0.0028620000000000 ] - [ -0.0115565200000000, -0.0187378800000000, 0.0021198900000000 ] - [ -0.0118538200000000, -0.0190022400000000, 0.0019316200000000 ] - [ -0.0118887300000000, -0.0189818800000000, 0.0020269400000000 ] - [ -0.0118557200000000, -0.0189357700000000, 0.0020627400000000 ] - [ 0.0114252400000000, -0.0149049300000000, 0.0062880100000000 ] - [ 0.0119358200000000, -0.0192866800000000, 0.0020260700000000 ] - [ 0.0139119200000000, -0.0215659300000000, 0.0061272700000000 ] - [ 0.0119283200000000, -0.0190975100000000, 0.0022645500000000 ] - [ -0.0018197400000000, 0.0071252800000000, 0.0013860400000000 ] - [ -0.0018251500000000, 0.0070724500000000, 0.0016028900000000 ] - [ -0.0017888400000000, 0.0069755400000000, 0.0018562200000000 ] - [ -0.0017772800000000, 0.0070375700000000, 0.0017999900000000 ] - [ 0.0083070300000000, -0.0050493200000000, 0.0092021800000000 ] - [ -0.0018012600000000, -0.0070314600000000, 0.0015973200000000 ] - [ -0.0022423400000000, -0.0073646200000000, 0.0063688400000000 ] - [ -0.0017678800000000, -0.0070302300000000, 0.0018109200000000 ] - [ -0.0063500400000000, 0.0210021700000000, 0.0147608400000000 ] - [ -0.0079963300000000, 0.0210811300000000, 0.0148231800000000 ] - [ -0.0079844400000000, 0.0209993000000000, 0.0149952000000000 ] - [ -0.0079962700000000, 0.0210422200000000, 0.0149556500000000 ] - [ -0.0121525500000000, -0.0198176800000000, 0.0123382600000000 ] - [ -0.0079860700000000, -0.0209694900000000, 0.0148354300000000 ] - [ -0.0080233000000000, -0.0208788500000000, 0.0157389100000000 ] - [ -0.0080083300000000, -0.0210025600000000, 0.0149689700000000 ] - [ -0.0250230500000000, -0.0247890000000000, -0.0802419900000000 ] - [ -0.0041395700000000, -0.0064812700000000, -0.0040819100000000 ] - [ -0.0041774800000000, -0.0064570300000000, -0.0037888300000000 ] - [ -0.0040607900000000, -0.0064661800000000, -0.0038463500000000 ] - [ 0.0118566400000000, 0.0191457700000000, 0.0019933200000000 ] - [ 0.0112416700000000, 0.0192780900000000, 0.0022317700000000 ] - [ 0.0118854100000000, 0.0189382300000000, 0.0020611900000000 ] - [ 0.0119016800000000, 0.0189440500000000, 0.0020990000000000 ] - [ -0.0039037800000000, 0.0067320600000000, -0.0041483900000000 ] - [ -0.0040505700000000, 0.0064746500000000, -0.0039481300000000 ] - [ -0.0040330800000000, 0.0064529900000000, -0.0038857900000000 ] - [ -0.0040620000000000, 0.0065034400000000, -0.0038627400000000 ] - [ 0.0014748700000000, 0.0056851400000000, 0.0024792200000000 ] - [ 0.0017975400000000, 0.0073465700000000, 0.0017758500000000 ] - [ 0.0020864500000000, 0.0073957800000000, 0.0024967300000000 ] - [ 0.0018780400000000, 0.0069621600000000, 0.0018100400000000 ] - [ 0.0041690100000000, 0.0068217500000000, -0.0037373200000000 ] - [ 0.0040907300000000, 0.0065970700000000, -0.0038326800000000 ] - [ 0.0039195700000000, 0.0064266000000000, -0.0037354300000000 ] - [ 0.0040598300000000, 0.0064231600000000, -0.0038316800000000 ] - [ 0.0081549500000000, -0.0206389500000000, 0.0153150200000000 ] - [ 0.0079815600000000, -0.0211687500000000, 0.0149796200000000 ] - [ 0.0080224100000000, -0.0209988900000000, 0.0149486700000000 ] - [ 0.0080228200000000, -0.0209973300000000, 0.0149682200000000 ] - [ 0.0079968800000000, 0.0214561800000000, 0.0149913000000000 ] - [ 0.0073908600000000, 0.0192163600000000, 0.0168582600000000 ] - [ 0.0080308400000000, 0.0208879400000000, 0.0150380800000000 ] - [ 0.0092362900000000, 0.0225250200000000, 0.0177785100000000 ] - [ 0.0017674800000000, -0.0071596600000000, 0.0018503800000000 ] - [ 0.0015165400000000, -0.0067181600000000, 0.0019950800000000 ] - [ 0.0017881300000000, -0.0070203900000000, 0.0017517100000000 ] - [ 0.0017631400000000, -0.0070177200000000, 0.0017387000000000 ] - [ 0.0043220900000000, -0.0063934200000000, -0.0037404800000000 ] - [ 0.0042856100000000, -0.0065980500000000, -0.0038122600000000 ] - [ 0.0040818000000000, -0.0064866200000000, -0.0038128900000000 ] - [ 0.0040467300000000, -0.0064592900000000, -0.0037391700000000 ] - [ -0.0141098400000000, 0.0180992700000000, -0.0003952500000000 ] - [ -0.0118387000000000, 0.0190187900000000, 0.0019334800000000 ] - [ -0.0118978200000000, 0.0188445100000000, 0.0029287900000000 ] - [ -0.0118602500000000, 0.0189901800000000, 0.0020332800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0103401100000000, -0.0134249800000000, -0.0045618800000000 ] - [ 0.0054291500000000, -0.0003320400000000, -0.0021288900000000 ] - [ 0.0049953900000000, -0.0000599600000000, -0.0011575600000000 ] - [ 0.0053121800000000, -0.0004197800000000, -0.0017718800000000 ] - [ -0.0053063300000000, 0.0027292600000000, -0.0010079700000000 ] - [ -0.0053627900000000, 0.0004181200000000, -0.0018565600000000 ] - [ -0.0056127200000000, 0.0002833300000000, -0.0015365300000000 ] - [ -0.0053413900000000, 0.0004718800000000, -0.0018426800000000 ] - [ 0.0045231800000000, 0.0005523100000000, -0.0026420800000000 ] - [ 0.0054095500000000, 0.0003922500000000, -0.0020574800000000 ] - [ 0.0054384300000000, 0.0003930400000000, -0.0017577900000000 ] - [ 0.0053828600000000, 0.0004460000000000, -0.0017918500000000 ] - [ -0.0055321500000000, -0.0002590300000000, -0.0018103200000000 ] - [ -0.0055180600000000, -0.0002070600000000, -0.0018965000000000 ] - [ -0.0053138200000000, -0.0004890800000000, -0.0018811400000000 ] - [ -0.0054803300000000, -0.0004739700000000, -0.0016940300000000 ] - [ 0.0275151200000000, -0.0034442200000000, -0.0163901100000000 ] - [ 0.0276256900000000, -0.0030170600000000, -0.0162390400000000 ] - [ 0.0276873400000000, -0.0031884500000000, -0.0160509100000000 ] - [ 0.0276129200000000, -0.0032850600000000, -0.0161161500000000 ] - [ -0.0276159600000000, -0.0032386200000000, -0.0161048700000000 ] - [ -0.0276316500000000, -0.0032280500000000, -0.0161755100000000 ] - [ -0.0275503300000000, -0.0032785000000000, -0.0162200100000000 ] - [ -0.0275800800000000, -0.0032235400000000, -0.0161618900000000 ] - [ -0.0256062400000000, 0.0032407300000000, -0.0446559200000000 ] - [ -0.0276484900000000, 0.0031539300000000, -0.0161595000000000 ] - [ -0.0283467300000000, 0.0028833700000000, -0.0171678600000000 ] - [ -0.0275339200000000, 0.0032713300000000, -0.0161244900000000 ] - [ 0.0276684900000000, 0.0030924100000000, -0.0162951400000000 ] - [ 0.0276260700000000, 0.0033296500000000, -0.0162843800000000 ] - [ 0.0276279500000000, 0.0032446600000000, -0.0161221600000000 ] - [ 0.0276182800000000, 0.0032207200000000, -0.0161295700000000 ] - [ -0.0272738100000000, -0.0058739200000000, -0.0178643000000000 ] - [ -0.0053539300000000, -0.0002024100000000, 0.0030328700000000 ] - [ -0.0040802600000000, -0.0006098400000000, 0.0047972800000000 ] - [ -0.0052772400000000, -0.0002534900000000, 0.0034216000000000 ] - [ 0.0053057000000000, -0.0000296400000000, 0.0038415800000000 ] - [ 0.0051622700000000, -0.0003081000000000, 0.0037304000000000 ] - [ 0.0053503800000000, -0.0002887600000000, 0.0034553800000000 ] - [ 0.0053048000000000, -0.0002913800000000, 0.0036784400000000 ] - [ -0.0048840300000000, 0.0008437200000000, 0.0023346600000000 ] - [ -0.0052567100000000, 0.0002617700000000, 0.0030207500000000 ] - [ -0.0052068500000000, 0.0001933400000000, 0.0034200900000000 ] - [ -0.0052684800000000, 0.0003611300000000, 0.0033895400000000 ] - [ 0.0070362100000000, 0.0024119900000000, 0.0037760100000000 ] - [ 0.0058784000000000, 0.0002261400000000, 0.0034387100000000 ] - [ 0.0050019100000000, -0.0003246700000000, 0.0038541400000000 ] - [ 0.0052829400000000, 0.0004330100000000, 0.0036981700000000 ] - [ -0.0121468500000000, -0.0192052900000000, 0.0018929000000000 ] - [ -0.0118671900000000, -0.0189481600000000, 0.0020907300000000 ] - [ -0.0118341300000000, -0.0189687300000000, 0.0019667200000000 ] - [ -0.0118657500000000, -0.0190143800000000, 0.0019263000000000 ] - [ 0.0123123600000000, -0.0230920500000000, -0.0023348200000000 ] - [ 0.0117797200000000, -0.0186611700000000, 0.0020138400000000 ] - [ 0.0098705300000000, -0.0164260300000000, -0.0020693800000000 ] - [ 0.0117967000000000, -0.0188668600000000, 0.0017368400000000 ] - [ -0.0017433200000000, 0.0069410200000000, 0.0020643800000000 ] - [ -0.0017387000000000, 0.0069893600000000, 0.0018549800000000 ] - [ -0.0017839200000000, 0.0071135900000000, 0.0015883000000000 ] - [ -0.0017949600000000, 0.0070578700000000, 0.0016463000000000 ] - [ -0.0120825600000000, -0.0090300100000000, -0.0059349100000000 ] - [ -0.0017593200000000, -0.0070389100000000, 0.0018592300000000 ] - [ -0.0013621900000000, -0.0067069300000000, -0.0028523500000000 ] - [ -0.0017980000000000, -0.0070468200000000, 0.0016416900000000 ] - [ -0.0096410900000000, 0.0210357000000000, 0.0150767800000000 ] - [ -0.0080516100000000, 0.0209590300000000, 0.0150032700000000 ] - [ -0.0080368500000000, 0.0210397900000000, 0.0148480300000000 ] - [ -0.0080165600000000, 0.0209944900000000, 0.0148885200000000 ] - [ -0.0038820700000000, -0.0222078600000000, 0.0174922900000000 ] - [ -0.0080378700000000, -0.0210668100000000, 0.0150065500000000 ] - [ -0.0079828300000000, -0.0211582400000000, 0.0141098500000000 ] - [ -0.0080133000000000, -0.0210363900000000, 0.0148703000000000 ] - [ 0.0168768800000000, 0.0117165100000000, 0.0704137500000000 ] - [ -0.0039876700000000, -0.0065225800000000, -0.0036974900000000 ] - [ -0.0039604400000000, -0.0065172300000000, -0.0039919000000000 ] - [ -0.0040799900000000, -0.0065031400000000, -0.0039267400000000 ] - [ 0.0118652100000000, 0.0188041500000000, 0.0020173200000000 ] - [ 0.0124881300000000, 0.0186686200000000, 0.0017698100000000 ] - [ 0.0118330400000000, 0.0190136400000000, 0.0019490100000000 ] - [ 0.0118173000000000, 0.0190081200000000, 0.0019006600000000 ] - [ -0.0042340000000000, 0.0062414600000000, -0.0036257500000000 ] - [ -0.0040844200000000, 0.0065055700000000, -0.0038249700000000 ] - [ -0.0041114400000000, 0.0065159600000000, -0.0038858000000000 ] - [ -0.0040759600000000, 0.0064770200000000, -0.0039110000000000 ] - [ 0.0020879300000000, 0.0083923100000000, 0.0009820900000000 ] - [ 0.0017797100000000, 0.0067578100000000, 0.0016720500000000 ] - [ 0.0014755700000000, 0.0066813700000000, 0.0009467200000000 ] - [ 0.0016837400000000, 0.0071090700000000, 0.0016366000000000 ] - [ 0.0039751500000000, 0.0061436400000000, -0.0040345700000000 ] - [ 0.0040572300000000, 0.0063685700000000, -0.0039360200000000 ] - [ 0.0042261300000000, 0.0065462400000000, -0.0040332100000000 ] - [ 0.0040843500000000, 0.0065491200000000, -0.0039352200000000 ] - [ 0.0078530300000000, -0.0214050200000000, 0.0145266000000000 ] - [ 0.0080269200000000, -0.0208678100000000, 0.0148653100000000 ] - [ 0.0079909200000000, -0.0210376300000000, 0.0149029100000000 ] - [ 0.0079959700000000, -0.0210410600000000, 0.0148778600000000 ] - [ 0.0080050400000000, 0.0205805000000000, 0.0148542900000000 ] - [ 0.0086377100000000, 0.0228715100000000, 0.0129551200000000 ] - [ 0.0080013400000000, 0.0211652200000000, 0.0147993700000000 ] - [ 0.0068282600000000, 0.0195317800000000, 0.0121082900000000 ] - [ 0.0018002800000000, -0.0069196600000000, 0.0016003500000000 ] - [ 0.0020462400000000, -0.0073521100000000, 0.0014669700000000 ] - [ 0.0017789400000000, -0.0070598600000000, 0.0016961200000000 ] - [ 0.0018009600000000, -0.0070503700000000, 0.0017127800000000 ] - [ 0.0038228200000000, -0.0065688200000000, -0.0040295900000000 ] - [ 0.0038570800000000, -0.0063628400000000, -0.0039585100000000 ] - [ 0.0040550900000000, -0.0065032500000000, -0.0039592300000000 ] - [ 0.0040862200000000, -0.0065259700000000, -0.0040293500000000 ] - [ -0.0096130600000000, 0.0198338000000000, 0.0044068400000000 ] - [ -0.0118805000000000, 0.0189309100000000, 0.0020720500000000 ] - [ -0.0118202000000000, 0.0191037200000000, 0.0010646300000000 ] - [ -0.0118627800000000, 0.0189620200000000, 0.0019628600000000 ]