# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cdcb818c-ced1-43a0-8046-68158762b8a6/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 P2Se5 / P2_1/c (14) / materials id 28860](https://mdr.nims.go.jp/datasets/aa59ba19-b0d3-496b-b69b-8d3b8ea94d4a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.876339950000000, 0.000000000000000, 0.199361250000000 ] # a - [ 0.000000000000000, 20.003591400000001, 0.000000000000000 ] # b - [ -2.295290540000000, 0.000000000000000, 5.007388870000000 ] # c points: - symbol: P # 1 coordinates: [ 0.273673630000000, 0.334538210000000, 0.252503170000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.726326370000000, 0.834538210000000, 0.247496830000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.726326370000000, 0.665461790000000, 0.747496830000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.273673630000000, 0.165461790000000, 0.752503170000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.278848270000000, 0.452771630000000, 0.705767740000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.721151730000000, 0.952771630000000, 0.794232260000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.721151730000000, 0.547228370000000, 0.294232260000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.278848270000000, 0.047228370000000, 0.205767740000000 ] mass: 30.973762 - symbol: Se # 9 coordinates: [ 0.560776420000000, 0.306138090000000, 0.622913880000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.439223580000000, 0.806138090000000, 0.877086120000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.439223580000000, 0.693861910000000, 0.377086120000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.560776420000000, 0.193861910000000, 0.122913880000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.571006200000000, 0.391769860000000, 0.936036480000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.428993800000000, 0.891769860000000, 0.563963520000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.428993800000000, 0.608230140000000, 0.063963520000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.571006200000000, 0.108230140000000, 0.436036480000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.984794720000000, 0.393088250000000, 0.654379710000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.015205280000000, 0.893088250000000, 0.845620290000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.015205280000000, 0.606911750000000, 0.345620290000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.984794720000000, 0.106911750000000, 0.154379710000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.990826240000000, 0.306582080000000, 0.350702940000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.009173760000000, 0.806582080000000, 0.149297060000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.009173760000000, 0.693417920000000, 0.649297060000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.990826240000000, 0.193417920000000, 0.850702940000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.272585550000000, 0.448341710000000, 0.291097600000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.727414450000000, 0.948341710000000, 0.208902400000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.727414450000000, 0.551658290000000, 0.708902400000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.272585550000000, 0.051658290000000, 0.791097600000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.143518902276805, 0.000000000000000, 0.065786298460007 ] # a* - [ 0.000000000000000, 0.049991023111980, 0.000000000000000 ] # b* - [ -0.005713977583796, 0.000000000000000, 0.197085704131890 ] # c*unit_cell: lattice: - [ 6.876339950000000, 0.000000000000000, 0.199361250000000 ] # a - [ 0.000000000000000, 20.003591400000001, 0.000000000000000 ] # b - [ -2.295290540000000, 0.000000000000000, 5.007388870000000 ] # c points: - symbol: P # 1 coordinates: [ 0.273673630000000, 0.334538210000000, 0.252503170000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.726326370000000, 0.834538210000000, 0.247496830000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.726326370000000, 0.665461790000000, 0.747496830000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.273673630000000, 0.165461790000000, 0.752503170000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.278848270000000, 0.452771630000000, 0.705767740000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.721151730000000, 0.952771630000000, 0.794232260000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.721151730000000, 0.547228370000000, 0.294232260000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.278848270000000, 0.047228370000000, 0.205767740000000 ] mass: 30.973762 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.560776420000000, 0.306138090000000, 0.622913880000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.439223580000000, 0.806138090000000, 0.877086120000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.439223580000000, 0.693861910000000, 0.377086120000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.560776420000000, 0.193861910000000, 0.122913880000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.571006200000000, 0.391769860000000, 0.936036480000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.428993800000000, 0.891769860000000, 0.563963520000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.428993800000000, 0.608230140000000, 0.063963520000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.571006200000000, 0.108230140000000, 0.436036480000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.984794720000000, 0.393088250000000, 0.654379710000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.015205280000000, 0.893088250000000, 0.845620290000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.015205280000000, 0.606911750000000, 0.345620290000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.984794720000000, 0.106911750000000, 0.154379710000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.990826240000000, 0.306582080000000, 0.350702940000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.009173760000000, 0.806582080000000, 0.149297060000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.009173760000000, 0.693417920000000, 0.649297060000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.990826240000000, 0.193417920000000, 0.850702940000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.272585550000000, 0.448341710000000, 0.291097600000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.727414450000000, 0.948341710000000, 0.208902400000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.727414450000000, 0.551658290000000, 0.708902400000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.272585550000000, 0.051658290000000, 0.791097600000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 13.752679900000000, 0.000000000000000, 0.398722500000000 ] # a - [ 0.000000000000000, 20.003591400000001, 0.000000000000000 ] # b - [ -4.590581080000000, 0.000000000000000, 10.014777740000000 ] # c points: - symbol: P # 1 coordinates: [ 0.136836815000000, 0.334538210000000, 0.126251585000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.636836815000000, 0.334538210000000, 0.126251585000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.136836815000000, 0.334538210000000, 0.626251585000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.636836815000000, 0.334538210000000, 0.626251585000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.363163185000000, 0.834538210000000, 0.123748415000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.863163185000000, 0.834538210000000, 0.123748415000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.363163185000000, 0.834538210000000, 0.623748415000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.863163185000000, 0.834538210000000, 0.623748415000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.363163185000000, 0.665461790000000, 0.373748415000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.863163185000000, 0.665461790000000, 0.373748415000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.363163185000000, 0.665461790000000, 0.873748415000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.863163185000000, 0.665461790000000, 0.873748415000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.136836815000000, 0.165461790000000, 0.376251585000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.636836815000000, 0.165461790000000, 0.376251585000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.136836815000000, 0.165461790000000, 0.876251585000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.636836815000000, 0.165461790000000, 0.876251585000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.139424135000000, 0.452771630000000, 0.352883870000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.639424135000000, 0.452771630000000, 0.352883870000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.139424135000000, 0.452771630000000, 0.852883870000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.639424135000000, 0.452771630000000, 0.852883870000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.360575865000000, 0.952771630000000, 0.397116130000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.860575865000000, 0.952771630000000, 0.397116130000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.360575865000000, 0.952771630000000, 0.897116130000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.860575865000000, 0.952771630000000, 0.897116130000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.360575865000000, 0.547228370000000, 0.147116130000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.860575865000000, 0.547228370000000, 0.147116130000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.360575865000000, 0.547228370000000, 0.647116130000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.860575865000000, 0.547228370000000, 0.647116130000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.139424135000000, 0.047228370000000, 0.102883870000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.639424135000000, 0.047228370000000, 0.102883870000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.139424135000000, 0.047228370000000, 0.602883870000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.639424135000000, 0.047228370000000, 0.602883870000000 ] mass: 30.973762 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.280388210000000, 0.306138090000000, 0.311456940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.780388210000000, 0.306138090000000, 0.311456940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.280388210000000, 0.306138090000000, 0.811456940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.780388210000000, 0.306138090000000, 0.811456940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.219611790000000, 0.806138090000000, 0.438543060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.719611790000000, 0.806138090000000, 0.438543060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.219611790000000, 0.806138090000000, 0.938543060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.719611790000000, 0.806138090000000, 0.938543060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.219611790000000, 0.693861910000000, 0.188543060000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.719611790000000, 0.693861910000000, 0.188543060000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.219611790000000, 0.693861910000000, 0.688543060000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.719611790000000, 0.693861910000000, 0.688543060000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.280388210000000, 0.193861910000000, 0.061456940000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.780388210000000, 0.193861910000000, 0.061456940000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.280388210000000, 0.193861910000000, 0.561456940000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.780388210000000, 0.193861910000000, 0.561456940000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.285503100000000, 0.391769860000000, 0.468018240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.785503100000000, 0.391769860000000, 0.468018240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.285503100000000, 0.391769860000000, 0.968018240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.785503100000000, 0.391769860000000, 0.968018240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.214496900000000, 0.891769860000000, 0.281981760000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.714496900000000, 0.891769860000000, 0.281981760000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.214496900000000, 0.891769860000000, 0.781981760000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.714496900000000, 0.891769860000000, 0.781981760000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.214496900000000, 0.608230140000000, 0.031981760000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.714496900000000, 0.608230140000000, 0.031981760000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.214496900000000, 0.608230140000000, 0.531981760000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.714496900000000, 0.608230140000000, 0.531981760000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.285503100000000, 0.108230140000000, 0.218018240000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.785503100000000, 0.108230140000000, 0.218018240000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.285503100000000, 0.108230140000000, 0.718018240000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.785503100000000, 0.108230140000000, 0.718018240000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.492397360000000, 0.393088250000000, 0.327189855000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.992397360000000, 0.393088250000000, 0.327189855000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.492397360000000, 0.393088250000000, 0.827189855000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.992397360000000, 0.393088250000000, 0.827189855000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.007602640000000, 0.893088250000000, 0.422810145000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.507602640000000, 0.893088250000000, 0.422810145000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.007602640000000, 0.893088250000000, 0.922810145000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.507602640000000, 0.893088250000000, 0.922810145000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.007602640000000, 0.606911750000000, 0.172810145000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.507602640000000, 0.606911750000000, 0.172810145000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.007602640000000, 0.606911750000000, 0.672810145000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.507602640000000, 0.606911750000000, 0.672810145000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.492397360000000, 0.106911750000000, 0.077189855000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.992397360000000, 0.106911750000000, 0.077189855000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.492397360000000, 0.106911750000000, 0.577189855000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.992397360000000, 0.106911750000000, 0.577189855000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.495413120000000, 0.306582080000000, 0.175351470000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.995413120000000, 0.306582080000000, 0.175351470000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.495413120000000, 0.306582080000000, 0.675351470000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.995413120000000, 0.306582080000000, 0.675351470000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.004586880000000, 0.806582080000000, 0.074648530000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.504586880000000, 0.806582080000000, 0.074648530000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.004586880000000, 0.806582080000000, 0.574648530000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.504586880000000, 0.806582080000000, 0.574648530000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.004586880000000, 0.693417920000000, 0.324648530000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.504586880000000, 0.693417920000000, 0.324648530000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.004586880000000, 0.693417920000000, 0.824648530000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.504586880000000, 0.693417920000000, 0.824648530000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.495413120000000, 0.193417920000000, 0.425351470000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.995413120000000, 0.193417920000000, 0.425351470000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.495413120000000, 0.193417920000000, 0.925351470000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.995413120000000, 0.193417920000000, 0.925351470000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.136292775000000, 0.448341710000000, 0.145548800000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.636292775000000, 0.448341710000000, 0.145548800000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.136292775000000, 0.448341710000000, 0.645548800000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.636292775000000, 0.448341710000000, 0.645548800000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.363707225000000, 0.948341710000000, 0.104451200000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.863707225000000, 0.948341710000000, 0.104451200000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.363707225000000, 0.948341710000000, 0.604451200000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.863707225000000, 0.948341710000000, 0.604451200000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.363707225000000, 0.551658290000000, 0.354451200000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.863707225000000, 0.551658290000000, 0.354451200000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.363707225000000, 0.551658290000000, 0.854451200000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.863707225000000, 0.551658290000000, 0.854451200000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.136292775000000, 0.051658290000000, 0.395548800000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.636292775000000, 0.051658290000000, 0.395548800000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.136292775000000, 0.051658290000000, 0.895548800000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.636292775000000, 0.051658290000000, 0.895548800000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (P) - [ 1.677208850000000, 0.253619930000000, 0.140509570000000 ] - [ 0.013922650000000, 0.997875940000000, -0.068144110000000 ] - [ 0.003082740000000, -0.591449640000000, 1.914504820000000 ]- # 2 (P) - [ 1.677208850000000, -0.253619930000000, 0.140509570000000 ] - [ -0.013922650000000, 0.997875940000000, 0.068144110000000 ] - [ 0.003082740000000, 0.591449640000000, 1.914504820000001 ]- # 3 (P) - [ 1.677208850000000, 0.253619930000000, 0.140509570000000 ] - [ 0.013922650000000, 0.997875940000000, -0.068144110000000 ] - [ 0.003082740000000, -0.591449640000000, 1.914504820000001 ]- # 4 (P) - [ 1.677208850000000, -0.253619930000000, 0.140509570000000 ] - [ -0.013922650000000, 0.997875940000000, 0.068144110000000 ] - [ 0.003082740000000, 0.591449640000000, 1.914504820000001 ]- # 5 (P) - [ 0.867698100000000, -0.092985300000000, -0.109386210000000 ] - [ -0.102678770000000, 0.600987800000000, -0.332934610000000 ] - [ -0.195596410000000, -0.026927870000000, 0.808361750000000 ]- # 6 (P) - [ 0.867698100000000, 0.092985300000000, -0.109386210000000 ] - [ 0.102678770000000, 0.600987800000000, 0.332934610000000 ] - [ -0.195596410000000, 0.026927870000000, 0.808361750000000 ]- # 7 (P) - [ 0.867698100000000, -0.092985300000000, -0.109386210000000 ] - [ -0.102678770000000, 0.600987800000000, -0.332934610000000 ] - [ -0.195596410000000, -0.026927870000000, 0.808361750000000 ]- # 8 (P) - [ 0.867698100000000, 0.092985300000000, -0.109386210000000 ] - [ 0.102678770000000, 0.600987800000000, 0.332934610000000 ] - [ -0.195596410000000, 0.026927870000000, 0.808361750000000 ]- # 9 (Se) - [ -0.965771620000000, -0.356278620000000, -0.374423420000000 ] - [ -0.567368890000000, -0.352510500000000, 0.859705770000000 ] - [ -0.606182440000000, 0.516787650000000, -0.936037200000000 ]- # 10 (Se) - [ -0.965771620000000, 0.356278620000000, -0.374423420000000 ] - [ 0.567368890000000, -0.352510500000000, -0.859705770000000 ] - [ -0.606182440000000, -0.516787650000000, -0.936037200000000 ]- # 11 (Se) - [ -0.965771620000000, -0.356278620000000, -0.374423420000000 ] - [ -0.567368890000000, -0.352510500000000, 0.859705770000000 ] - [ -0.606182440000000, 0.516787650000000, -0.936037200000000 ]- # 12 (Se) - [ -0.965771620000000, 0.356278620000000, -0.374423420000000 ] - [ 0.567368890000000, -0.352510500000000, -0.859705770000000 ] - [ -0.606182440000000, -0.516787650000000, -0.936037200000000 ]- # 13 (Se) - [ -0.366623130000000, -0.458388750000000, 0.703486190000000 ] - [ 0.130159870000000, -0.054310380000000, 0.060391080000000 ] - [ 0.705084520000000, 0.279153900000000, 0.140668100000000 ]- # 14 (Se) - [ -0.366623130000000, 0.458388750000000, 0.703486190000000 ] - [ -0.130159870000000, -0.054310380000000, -0.060391080000000 ] - [ 0.705084520000000, -0.279153900000000, 0.140668100000000 ]- # 15 (Se) - [ -0.366623130000000, -0.458388750000000, 0.703486190000000 ] - [ 0.130159870000000, -0.054310380000000, 0.060391080000000 ] - [ 0.705084520000000, 0.279153900000000, 0.140668100000000 ]- # 16 (Se) - [ -0.366623130000000, 0.458388750000000, 0.703486190000000 ] - [ -0.130159870000000, -0.054310380000000, -0.060391080000000 ] - [ 0.705084520000000, -0.279153900000000, 0.140668100000000 ]- # 17 (Se) - [ 0.703107020000000, 0.288576010000000, -0.079463770000000 ] - [ 0.217010940000000, -0.242520730000000, 0.056443360000000 ] - [ -0.033364040000000, 0.505724170000000, -0.643203080000000 ]- # 18 (Se) - [ 0.703107020000000, -0.288576010000000, -0.079463770000000 ] - [ -0.217010940000000, -0.242520730000000, -0.056443360000000 ] - [ -0.033364040000000, -0.505724170000000, -0.643203080000000 ]- # 19 (Se) - [ 0.703107020000000, 0.288576010000000, -0.079463770000000 ] - [ 0.217010940000000, -0.242520730000000, 0.056443360000000 ] - [ -0.033364040000000, 0.505724170000000, -0.643203080000000 ]- # 20 (Se) - [ 0.703107020000000, -0.288576010000000, -0.079463770000000 ] - [ -0.217010940000000, -0.242520730000000, -0.056443360000000 ] - [ -0.033364040000000, -0.505724170000000, -0.643203080000000 ]- # 21 (Se) - [ -1.274765210000000, -0.257639640000000, -0.321556140000000 ] - [ -0.389938260000000, -0.345597120000000, 1.010058310000000 ] - [ 0.089633610000000, 0.612255820000000, -0.561593350000000 ]- # 22 (Se) - [ -1.274765210000000, 0.257639640000000, -0.321556140000000 ] - [ 0.389938260000000, -0.345597120000000, -1.010058310000000 ] - [ 0.089633610000000, -0.612255820000000, -0.561593350000000 ]- # 23 (Se) - [ -1.274765210000000, -0.257639640000000, -0.321556140000000 ] - [ -0.389938260000000, -0.345597120000000, 1.010058310000000 ] - [ 0.089633610000000, 0.612255820000000, -0.561593350000000 ]- # 24 (Se) - [ -1.274765210000000, 0.257639640000000, -0.321556140000000 ] - [ 0.389938260000000, -0.345597120000000, -1.010058310000000 ] - [ 0.089633610000000, -0.612255820000000, -0.561593350000000 ]- # 25 (Se) - [ -0.640854010000000, 0.160540910000000, 0.040833770000000 ] - [ 0.028342490000000, -0.603925000000000, -0.083817620000000 ] - [ 0.037342000000000, -0.288904150000000, -0.722701060000000 ]- # 26 (Se) - [ -0.640854010000000, -0.160540910000000, 0.040833770000000 ] - [ -0.028342490000000, -0.603925000000000, 0.083817620000000 ] - [ 0.037342000000000, 0.288904150000000, -0.722701060000000 ]- # 27 (Se) - [ -0.640854010000000, 0.160540910000000, 0.040833770000000 ] - [ 0.028342490000000, -0.603925000000000, -0.083817620000000 ] - [ 0.037342000000000, -0.288904150000000, -0.722701060000000 ]- # 28 (Se) - [ -0.640854010000000, -0.160540910000000, 0.040833770000000 ] - [ -0.028342490000000, -0.603925000000000, 0.083817620000000 ] - [ 0.037342000000000, 0.288904150000000, -0.722701060000000 ]dielectric_constant: - [ 10.486630979999999, 0.000000000000000, -0.507891800000000 ] - [ 0.000000000000000, 9.692640350000000, 0.000000000000000 ] - [ -0.507815880000000, 0.000000000000000, 11.099411240000000 ]displacements:- atom: 1 displacement: [ 0.0099957998660507, 0.0000000000000000, 0.0002898017216333 ] forces: - [ -0.0954526100000000, -0.0030812900000000, -0.0115769200000000 ] - [ -0.0003242700000000, -0.0043635200000000, -0.0004956500000000 ] - [ -0.0022876600000000, -0.0045056200000000, -0.0014291400000000 ] - [ -0.0007665400000000, -0.0043718200000000, -0.0000693500000000 ] - [ 0.0012480300000000, -0.0044366100000000, 0.0006691900000000 ] - [ 0.0011914300000000, -0.0043909500000000, 0.0005493200000000 ] - [ 0.0012110500000000, -0.0043860800000000, 0.0005843300000000 ] - [ 0.0011756200000000, -0.0043806200000000, 0.0005568800000000 ] - [ 0.0013530100000000, 0.0040038000000000, 0.0005934000000000 ] - [ 0.0011476000000000, 0.0044226800000000, 0.0004433800000000 ] - [ 0.0009853000000000, 0.0044737400000000, 0.0009502700000000 ] - [ 0.0012617200000000, 0.0044420600000000, 0.0005274500000000 ] - [ -0.0020765400000000, 0.0047952000000000, -0.0015884700000000 ] - [ -0.0010267300000000, 0.0044485100000000, -0.0005986100000000 ] - [ -0.0020985400000000, 0.0040952400000000, -0.0015120200000000 ] - [ -0.0010372700000000, 0.0042550600000000, -0.0001253200000000 ] - [ 0.0008388200000000, 0.0011282000000000, -0.0026598800000000 ] - [ -0.0013675200000000, 0.0021090300000000, -0.0018867600000000 ] - [ -0.0037588000000000, 0.0034411200000000, -0.0037147300000000 ] - [ -0.0009469100000000, 0.0014710700000000, -0.0023363300000000 ] - [ 0.0011085200000000, 0.0016299000000000, 0.0018923000000000 ] - [ 0.0011786600000000, 0.0016642600000000, 0.0018969700000000 ] - [ 0.0011897400000000, 0.0016559200000000, 0.0019016300000000 ] - [ 0.0011353500000000, 0.0016471000000000, 0.0018835600000000 ] - [ 0.0005864700000000, -0.0016373400000000, 0.0020746600000000 ] - [ 0.0011645400000000, -0.0018401000000000, 0.0017832900000000 ] - [ 0.0012056200000000, -0.0016013600000000, 0.0018382200000000 ] - [ 0.0011445500000000, -0.0015427900000000, 0.0018306300000000 ] - [ -0.0015215700000000, -0.0016026400000000, -0.0020991600000000 ] - [ -0.0010795000000000, -0.0017018800000000, -0.0019005200000000 ] - [ -0.0006156600000000, -0.0018419800000000, -0.0014716800000000 ] - [ -0.0010917200000000, -0.0016020100000000, -0.0018037100000000 ] - [ 0.0232750600000000, -0.0098604700000000, 0.0212889300000000 ] - [ 0.0005515600000000, -0.0004269100000000, -0.0018490700000000 ] - [ 0.0007703300000000, -0.0011732100000000, -0.0013347900000000 ] - [ 0.0003792000000000, -0.0001741400000000, -0.0012244200000000 ] - [ -0.0006848100000000, -0.0004590000000000, 0.0015414300000000 ] - [ -0.0006790100000000, -0.0005119200000000, 0.0015410700000000 ] - [ -0.0006428000000000, -0.0004979300000000, 0.0014963500000000 ] - [ -0.0006882100000000, -0.0004848800000000, 0.0015530400000000 ] - [ -0.0006058200000000, 0.0004202300000000, 0.0015940800000000 ] - [ -0.0007009200000000, 0.0005548900000000, 0.0015283900000000 ] - [ -0.0006858400000000, 0.0004258000000000, 0.0014874600000000 ] - [ -0.0006968000000000, 0.0004661100000000, 0.0015829000000000 ] - [ 0.0014798600000000, -0.0004891300000000, -0.0012224600000000 ] - [ 0.0014445900000000, 0.0015347600000000, -0.0013572700000000 ] - [ -0.0000719300000000, -0.0007650100000000, -0.0006127400000000 ] - [ 0.0005929000000000, 0.0004669400000000, -0.0017039200000000 ] - [ -0.0042885400000000, 0.0036477900000000, 0.0051908000000000 ] - [ -0.0029261400000000, -0.0010517800000000, 0.0032492200000000 ] - [ -0.0003674600000000, -0.0012981400000000, 0.0044630700000000 ] - [ -0.0015611600000000, -0.0018757700000000, 0.0051866700000000 ] - [ 0.0026737100000000, -0.0007533600000000, -0.0035020900000000 ] - [ 0.0026488300000000, -0.0007117000000000, -0.0034807100000000 ] - [ 0.0026128300000000, -0.0006836900000000, -0.0034934400000000 ] - [ 0.0026687800000000, -0.0007232800000000, -0.0034959000000000 ] - [ 0.0028809900000000, 0.0013842000000000, -0.0037448800000000 ] - [ 0.0026002900000000, 0.0007944500000000, -0.0034408100000000 ] - [ 0.0026683000000000, 0.0006369100000000, -0.0034810900000000 ] - [ 0.0026802100000000, 0.0006721800000000, -0.0034813000000000 ] - [ -0.0023204000000000, 0.0006098900000000, 0.0036293000000000 ] - [ -0.0027387000000000, 0.0007283900000000, 0.0034887300000000 ] - [ -0.0026745900000000, 0.0004336900000000, 0.0036650500000000 ] - [ -0.0028173300000000, 0.0006576800000000, 0.0034544200000000 ] - [ 0.0054299600000000, 0.0032914600000000, -0.0014154900000000 ] - [ 0.0094114700000000, -0.0058934900000000, -0.0117040800000000 ] - [ 0.0041219700000000, 0.0032136200000000, -0.0022000100000000 ] - [ 0.0054071800000000, 0.0018542200000000, 0.0011118600000000 ] - [ -0.0041713200000000, 0.0029152600000000, 0.0018379400000000 ] - [ -0.0041553000000000, 0.0029068200000000, 0.0018245900000000 ] - [ -0.0041585000000000, 0.0028929500000000, 0.0018295200000000 ] - [ -0.0041745000000000, 0.0029184100000000, 0.0017990500000000 ] - [ -0.0041053800000000, -0.0028929300000000, 0.0014048200000000 ] - [ -0.0042618100000000, -0.0028495200000000, 0.0019157700000000 ] - [ -0.0041260300000000, -0.0029267500000000, 0.0018795300000000 ] - [ -0.0041786400000000, -0.0029073000000000, 0.0016995400000000 ] - [ 0.0043346000000000, -0.0029272600000000, -0.0018800200000000 ] - [ 0.0043066600000000, -0.0027994600000000, -0.0014370300000000 ] - [ 0.0042333900000000, -0.0029286700000000, -0.0019556000000000 ] - [ 0.0042724000000000, -0.0028136700000000, -0.0018272400000000 ] - [ 0.0026982600000000, -0.0017780900000000, -0.0012448900000000 ] - [ 0.0549276800000000, 0.0104197800000000, -0.0085074500000000 ] - [ 0.0029866000000000, -0.0018301600000000, -0.0013076900000000 ] - [ 0.0031968400000000, -0.0015529800000000, -0.0014223400000000 ] - [ -0.0030491400000000, -0.0014754400000000, 0.0011707300000000 ] - [ -0.0031232300000000, -0.0014848500000000, 0.0012155600000000 ] - [ -0.0030394100000000, -0.0014999800000000, 0.0011582000000000 ] - [ -0.0030648700000000, -0.0014988900000000, 0.0011640300000000 ] - [ -0.0029350900000000, 0.0012690500000000, 0.0013581200000000 ] - [ -0.0028902000000000, 0.0016476800000000, 0.0010434200000000 ] - [ -0.0030644100000000, 0.0015018200000000, 0.0011864600000000 ] - [ -0.0031130300000000, 0.0013956300000000, 0.0011245300000000 ] - [ 0.0034300600000000, 0.0008537800000000, -0.0008410400000000 ] - [ 0.0033111400000000, 0.0034030600000000, -0.0027990200000000 ] - [ 0.0029838700000000, 0.0015612400000000, -0.0012229500000000 ] - [ 0.0034885800000000, 0.0032030200000000, -0.0000728500000000 ] - [ 0.0098137200000000, 0.0044766800000000, 0.0016143000000000 ] - [ 0.0008139400000000, 0.0039901300000000, 0.0006354700000000 ] - [ 0.0017439500000000, 0.0039425000000000, 0.0011707600000000 ] - [ 0.0005269700000000, 0.0044738000000000, 0.0002558300000000 ] - [ -0.0008478000000000, 0.0040094400000000, -0.0006592100000000 ] - [ -0.0008890900000000, 0.0041048100000000, -0.0006570700000000 ] - [ -0.0008872200000000, 0.0040912000000000, -0.0006943800000000 ] - [ -0.0008563600000000, 0.0040740400000000, -0.0006708200000000 ] - [ -0.0006390900000000, -0.0033941300000000, -0.0004888800000000 ] - [ -0.0006861600000000, -0.0042705900000000, -0.0006954000000000 ] - [ -0.0007058500000000, -0.0039145100000000, -0.0006317400000000 ] - [ -0.0010209100000000, -0.0041648000000000, -0.0005028600000000 ] - [ 0.0013999200000000, -0.0041869800000000, 0.0011018700000000 ] - [ 0.0008076500000000, -0.0040721800000000, 0.0006670100000000 ] - [ 0.0013790400000000, -0.0040389400000000, 0.0009212200000000 ] - [ 0.0006662800000000, -0.0041987500000000, 0.0005246600000000 ]- atom: 1 displacement: [ -0.0099957998660507, 0.0000000000000000, -0.0002898017216333 ] forces: - [ 0.0959870900000000, -0.0045137600000000, 0.0089123500000000 ] - [ -0.0020495700000000, -0.0044597000000000, -0.0006341200000000 ] - [ -0.0001204800000000, -0.0043185000000000, 0.0002746400000000 ] - [ -0.0016301800000000, -0.0044488000000000, -0.0010794400000000 ] - [ 0.0011407500000000, -0.0043837200000000, 0.0004709000000000 ] - [ 0.0011967100000000, -0.0044304200000000, 0.0005911400000000 ] - [ 0.0011779900000000, -0.0044344400000000, 0.0005551500000000 ] - [ 0.0012136500000000, -0.0044400400000000, 0.0005827600000000 ] - [ 0.0010384500000000, 0.0048168700000000, 0.0005455200000000 ] - [ 0.0012403600000000, 0.0043967000000000, 0.0006947100000000 ] - [ 0.0013994500000000, 0.0043513400000000, 0.0001913800000000 ] - [ 0.0011257400000000, 0.0043791300000000, 0.0006153100000000 ] - [ -0.0003183700000000, 0.0040458500000000, 0.0004586400000000 ] - [ -0.0013647000000000, 0.0043708500000000, -0.0005398600000000 ] - [ -0.0003351700000000, 0.0047265800000000, 0.0003587300000000 ] - [ -0.0013478300000000, 0.0045618100000000, -0.0010102000000000 ] - [ -0.0031764500000000, 0.0020497600000000, -0.0012682600000000 ] - [ -0.0009306000000000, 0.0011583700000000, -0.0018767700000000 ] - [ 0.0013881700000000, -0.0001339400000000, -0.0000853800000000 ] - [ -0.0013693000000000, 0.0018045200000000, -0.0014390600000000 ] - [ 0.0011994600000000, 0.0016359500000000, 0.0018790200000000 ] - [ 0.0011283000000000, 0.0016021100000000, 0.0018742400000000 ] - [ 0.0011176900000000, 0.0016103600000000, 0.0018691400000000 ] - [ 0.0011724000000000, 0.0016195600000000, 0.0018870100000000 ] - [ 0.0017164000000000, -0.0016286600000000, 0.0016991700000000 ] - [ 0.0011450600000000, -0.0014253200000000, 0.0019899000000000 ] - [ 0.0011041300000000, -0.0016668500000000, 0.0019271700000000 ] - [ 0.0011613500000000, -0.0017249600000000, 0.0019392300000000 ] - [ -0.0007867600000000, -0.0016639200000000, -0.0016750800000000 ] - [ -0.0012267000000000, -0.0015648600000000, -0.0018695600000000 ] - [ -0.0016929500000000, -0.0014144300000000, -0.0023061300000000 ] - [ -0.0012168400000000, -0.0016640800000000, -0.0019675500000000 ] - [ -0.0216041900000000, 0.0086953500000000, -0.0235626200000000 ] - [ 0.0008070100000000, -0.0005152400000000, -0.0012656900000000 ] - [ 0.0006093100000000, 0.0002076200000000, -0.0017758000000000 ] - [ 0.0010028900000000, -0.0007838300000000, -0.0018840500000000 ] - [ -0.0006879600000000, -0.0004988100000000, 0.0015701800000000 ] - [ -0.0006938700000000, -0.0004456400000000, 0.0015716400000000 ] - [ -0.0007300600000000, -0.0004606000000000, 0.0016154500000000 ] - [ -0.0006846900000000, -0.0004732000000000, 0.0015594900000000 ] - [ -0.0007658400000000, 0.0005343500000000, 0.0015166100000000 ] - [ -0.0006716500000000, 0.0004035900000000, 0.0015843800000000 ] - [ -0.0006910100000000, 0.0005312800000000, 0.0016274700000000 ] - [ -0.0006771600000000, 0.0004912900000000, 0.0015293400000000 ] - [ -0.0001041800000000, 0.0014416200000000, -0.0018793700000000 ] - [ -0.0000752100000000, -0.0005712100000000, -0.0017584500000000 ] - [ 0.0014539000000000, 0.0017364700000000, -0.0025079500000000 ] - [ 0.0007815400000000, 0.0004925600000000, -0.0014080100000000 ] - [ -0.0009575200000000, -0.0051062200000000, 0.0017741500000000 ] - [ -0.0024222500000000, -0.0003519800000000, 0.0037305900000000 ] - [ -0.0049344100000000, -0.0001468800000000, 0.0025701700000000 ] - [ -0.0037659100000000, 0.0004549500000000, 0.0018013400000000 ] - [ 0.0026536600000000, -0.0006545100000000, -0.0034779700000000 ] - [ 0.0026798700000000, -0.0006963700000000, -0.0034992900000000 ] - [ 0.0027156300000000, -0.0007242100000000, -0.0034873400000000 ] - [ 0.0026598000000000, -0.0006844900000000, -0.0034844500000000 ] - [ 0.0024463000000000, 0.0000261200000000, -0.0032331100000000 ] - [ 0.0027278400000000, 0.0006127000000000, -0.0035388000000000 ] - [ 0.0026643200000000, 0.0007707400000000, -0.0035029100000000 ] - [ 0.0026488600000000, 0.0007353600000000, -0.0034991600000000 ] - [ -0.0030082100000000, 0.0008015000000000, 0.0033539900000000 ] - [ -0.0025911600000000, 0.0006781900000000, 0.0034897100000000 ] - [ -0.0026534700000000, 0.0009667800000000, 0.0033243800000000 ] - [ -0.0025075900000000, 0.0007510400000000, 0.0035290400000000 ] - [ 0.0028938900000000, 0.0024984400000000, -0.0022418400000000 ] - [ -0.0012395300000000, 0.0118060500000000, 0.0082201800000000 ] - [ 0.0042278100000000, 0.0025906200000000, -0.0014550900000000 ] - [ 0.0029511700000000, 0.0039525400000000, -0.0047797200000000 ] - [ -0.0041627500000000, 0.0028848300000000, 0.0018238000000000 ] - [ -0.0041779600000000, 0.0028934200000000, 0.0018372100000000 ] - [ -0.0041755800000000, 0.0029076200000000, 0.0018325200000000 ] - [ -0.0041586100000000, 0.0028820900000000, 0.0018630200000000 ] - [ -0.0042289400000000, -0.0029078900000000, 0.0022602100000000 ] - [ -0.0040703800000000, -0.0029500900000000, 0.0017474800000000 ] - [ -0.0042074600000000, -0.0028751100000000, 0.0017831700000000 ] - [ -0.0041541200000000, -0.0028940900000000, 0.0019625900000000 ] - [ 0.0040021500000000, -0.0028739100000000, -0.0017820500000000 ] - [ 0.0040294200000000, -0.0029905400000000, -0.0022316400000000 ] - [ 0.0041023600000000, -0.0028745100000000, -0.0017085600000000 ] - [ 0.0040550200000000, -0.0030002700000000, -0.0018215300000000 ] - [ 0.0034307400000000, -0.0012268100000000, -0.0010864900000000 ] - [ -0.0518177600000000, -0.0142295100000000, 0.0068350200000000 ] - [ 0.0031565700000000, -0.0011672800000000, -0.0010233500000000 ] - [ 0.0029475100000000, -0.0014482600000000, -0.0009167600000000 ] - [ -0.0030924300000000, -0.0015249200000000, 0.0011621300000000 ] - [ -0.0030184600000000, -0.0015163400000000, 0.0011164800000000 ] - [ -0.0031029500000000, -0.0015003600000000, 0.0011752400000000 ] - [ -0.0030766600000000, -0.0015010700000000, 0.0011685800000000 ] - [ -0.0032088800000000, 0.0017338300000000, 0.0009725900000000 ] - [ -0.0032522800000000, 0.0013522400000000, 0.0012886300000000 ] - [ -0.0030770700000000, 0.0014971700000000, 0.0011478400000000 ] - [ -0.0030287800000000, 0.0016031200000000, 0.0012098600000000 ] - [ 0.0027113200000000, 0.0021531700000000, -0.0014913700000000 ] - [ 0.0028389500000000, -0.0003879200000000, 0.0004535600000000 ] - [ 0.0031572900000000, 0.0014394400000000, -0.0011112200000000 ] - [ 0.0026739800000000, -0.0002579900000000, -0.0023074600000000 ] - [ -0.0080747400000000, 0.0035625300000000, -0.0002425200000000 ] - [ 0.0009634300000000, 0.0042063800000000, 0.0007059100000000 ] - [ 0.0000365300000000, 0.0042500400000000, 0.0001839500000000 ] - [ 0.0012546400000000, 0.0037208000000000, 0.0010923600000000 ] - [ -0.0009307300000000, 0.0041855100000000, -0.0006830000000000 ] - [ -0.0008895200000000, 0.0040901900000000, -0.0006854900000000 ] - [ -0.0008912300000000, 0.0041038900000000, -0.0006480400000000 ] - [ -0.0009223900000000, 0.0041218800000000, -0.0006709600000000 ] - [ -0.0011403400000000, -0.0048028300000000, -0.0008512700000000 ] - [ -0.0010905400000000, -0.0039249600000000, -0.0006461200000000 ] - [ -0.0010696600000000, -0.0042828100000000, -0.0007121800000000 ] - [ -0.0007571900000000, -0.0040302500000000, -0.0008413100000000 ] - [ 0.0003808400000000, -0.0040166800000000, 0.0002336600000000 ] - [ 0.0009726200000000, -0.0041263600000000, 0.0006751700000000 ] - [ 0.0004091000000000, -0.0041584700000000, 0.0004236500000000 ] - [ 0.0011097800000000, -0.0039982500000000, 0.0008155100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003276200000000, -0.1141712600000000, -0.0022954300000000 ] - [ -0.0011476200000000, -0.0046090300000000, -0.0005051200000000 ] - [ -0.0013010400000000, -0.0041865200000000, -0.0001592100000000 ] - [ -0.0011537000000000, -0.0043818300000000, -0.0006748300000000 ] - [ 0.0012224600000000, -0.0043443100000000, 0.0004947100000000 ] - [ 0.0011760600000000, -0.0043170800000000, 0.0005217700000000 ] - [ 0.0011684400000000, -0.0043766800000000, 0.0006228300000000 ] - [ 0.0011640400000000, -0.0043514200000000, 0.0006034700000000 ] - [ 0.0007887000000000, 0.0049825800000000, 0.0004795300000000 ] - [ 0.0012119500000000, 0.0041235900000000, 0.0004298400000000 ] - [ 0.0012599000000000, 0.0046649000000000, 0.0004457400000000 ] - [ 0.0012252700000000, 0.0047682900000000, 0.0005885600000000 ] - [ -0.0008578400000000, 0.0047716500000000, -0.0013222500000000 ] - [ -0.0010374600000000, 0.0044689700000000, -0.0006806600000000 ] - [ -0.0015902900000000, 0.0047634100000000, 0.0003617200000000 ] - [ -0.0012301000000000, 0.0044684100000000, -0.0006864300000000 ] - [ -0.0105764300000000, 0.0045439600000000, 0.0193802300000000 ] - [ -0.0007905000000000, 0.0016683100000000, -0.0020613900000000 ] - [ -0.0003735800000000, 0.0016057900000000, -0.0034924700000000 ] - [ -0.0012093500000000, 0.0017811200000000, -0.0023031800000000 ] - [ 0.0011693400000000, 0.0016709300000000, 0.0018929600000000 ] - [ 0.0011478600000000, 0.0016631300000000, 0.0019031100000000 ] - [ 0.0011343800000000, 0.0016656100000000, 0.0019270300000000 ] - [ 0.0011889600000000, 0.0016897100000000, 0.0019045400000000 ] - [ 0.0018136100000000, -0.0006962100000000, 0.0018463700000000 ] - [ 0.0007627600000000, -0.0014804100000000, 0.0020055900000000 ] - [ 0.0012198500000000, -0.0017054300000000, 0.0019148100000000 ] - [ 0.0013753900000000, -0.0018083200000000, 0.0016482400000000 ] - [ -0.0011612300000000, -0.0015368100000000, -0.0018332400000000 ] - [ -0.0011379500000000, -0.0015664100000000, -0.0018998400000000 ] - [ -0.0011615700000000, -0.0013751800000000, -0.0018818300000000 ] - [ -0.0011353400000000, -0.0015595300000000, -0.0018978500000000 ] - [ -0.0121142200000000, 0.0130522700000000, -0.0162580000000000 ] - [ 0.0004019500000000, -0.0005865900000000, -0.0018028500000000 ] - [ 0.0001881400000000, -0.0005363700000000, -0.0011849200000000 ] - [ 0.0007948700000000, -0.0004769900000000, -0.0013323000000000 ] - [ -0.0006476800000000, -0.0005505400000000, 0.0014858900000000 ] - [ -0.0006381000000000, -0.0005151800000000, 0.0014771400000000 ] - [ -0.0006589800000000, -0.0004765700000000, 0.0015937100000000 ] - [ -0.0006543700000000, -0.0005122600000000, 0.0015052000000000 ] - [ -0.0007977600000000, 0.0007384300000000, 0.0018031900000000 ] - [ -0.0007978700000000, 0.0005241700000000, 0.0015160700000000 ] - [ -0.0005516300000000, 0.0005816500000000, 0.0016833600000000 ] - [ -0.0006664800000000, 0.0004764600000000, 0.0017378900000000 ] - [ -0.0003038000000000, 0.0012576000000000, -0.0014557800000000 ] - [ 0.0008256400000000, 0.0006451000000000, -0.0012954400000000 ] - [ 0.0005126800000000, 0.0006099500000000, -0.0016237000000000 ] - [ 0.0006276800000000, 0.0004525200000000, -0.0015370900000000 ] - [ 0.0007958900000000, 0.0000177400000000, 0.0008784600000000 ] - [ -0.0031051500000000, -0.0004521600000000, 0.0036671600000000 ] - [ 0.0003651000000000, 0.0002789100000000, 0.0023458800000000 ] - [ -0.0025993400000000, -0.0012116600000000, 0.0043130300000000 ] - [ 0.0026537500000000, -0.0006869400000000, -0.0035038400000000 ] - [ 0.0026509200000000, -0.0007041400000000, -0.0035114800000000 ] - [ 0.0026891800000000, -0.0007492900000000, -0.0035090200000000 ] - [ 0.0026507400000000, -0.0007314300000000, -0.0034672200000000 ] - [ 0.0029860300000000, 0.0008667900000000, -0.0036983200000000 ] - [ 0.0026990500000000, 0.0006960700000000, -0.0036046800000000 ] - [ 0.0024864800000000, 0.0004723500000000, -0.0033943200000000 ] - [ 0.0026351200000000, 0.0005764400000000, -0.0033779800000000 ] - [ -0.0026129300000000, 0.0007013900000000, 0.0032118700000000 ] - [ -0.0027046200000000, 0.0006590800000000, 0.0034824900000000 ] - [ -0.0026449600000000, 0.0004167700000000, 0.0036556100000000 ] - [ -0.0026152300000000, 0.0007702400000000, 0.0036086800000000 ] - [ 0.0031820400000000, 0.0023918300000000, -0.0012950700000000 ] - [ 0.0040545100000000, 0.0035077200000000, -0.0061947500000000 ] - [ 0.0042932200000000, 0.0031463400000000, -0.0016058800000000 ] - [ 0.0031098900000000, 0.0038770400000000, -0.0052804300000000 ] - [ -0.0041633000000000, 0.0029112500000000, 0.0018254900000000 ] - [ -0.0041926200000000, 0.0028978500000000, 0.0018277800000000 ] - [ -0.0041724700000000, 0.0028747500000000, 0.0018388900000000 ] - [ -0.0041782600000000, 0.0028652200000000, 0.0018326700000000 ] - [ -0.0046499700000000, -0.0020267200000000, 0.0015971100000000 ] - [ -0.0038805400000000, -0.0032023600000000, 0.0015481500000000 ] - [ -0.0040966800000000, -0.0029352900000000, 0.0018623200000000 ] - [ -0.0042662100000000, -0.0028849700000000, 0.0019357400000000 ] - [ 0.0039433100000000, -0.0028255400000000, -0.0018182000000000 ] - [ 0.0043382800000000, -0.0029291400000000, -0.0020323900000000 ] - [ 0.0041664400000000, -0.0029758000000000, -0.0017835000000000 ] - [ 0.0040292400000000, -0.0032224900000000, -0.0017161000000000 ] - [ 0.0029228600000000, -0.0014605600000000, -0.0010727600000000 ] - [ 0.0228238000000000, 0.0123241800000000, -0.0011086200000000 ] - [ 0.0031495100000000, -0.0014741700000000, -0.0011450100000000 ] - [ 0.0030223600000000, -0.0014876700000000, -0.0005398900000000 ] - [ -0.0030365900000000, -0.0015110900000000, 0.0011003700000000 ] - [ -0.0030351100000000, -0.0014645000000000, 0.0011120100000000 ] - [ -0.0030003400000000, -0.0015108600000000, 0.0011013100000000 ] - [ -0.0030507000000000, -0.0015467500000000, 0.0010806400000000 ] - [ -0.0028293100000000, 0.0012460500000000, 0.0014389800000000 ] - [ -0.0032864500000000, 0.0011840900000000, 0.0013011200000000 ] - [ -0.0030685100000000, 0.0015131900000000, 0.0012853700000000 ] - [ -0.0031921200000000, 0.0014627900000000, 0.0012054300000000 ] - [ 0.0027309900000000, 0.0017499800000000, -0.0011341000000000 ] - [ 0.0032174800000000, 0.0016156300000000, -0.0010933600000000 ] - [ 0.0031106200000000, 0.0014506400000000, -0.0011065800000000 ] - [ 0.0036761300000000, 0.0024518300000000, -0.0002181700000000 ] - [ -0.0014544800000000, 0.0754895700000000, 0.0050805000000000 ] - [ 0.0011186300000000, 0.0043888100000000, 0.0006471700000000 ] - [ 0.0007898300000000, 0.0048116800000000, 0.0008065700000000 ] - [ 0.0007775100000000, 0.0043170500000000, 0.0005363700000000 ] - [ -0.0009048200000000, 0.0040845600000000, -0.0006297300000000 ] - [ -0.0008771900000000, 0.0040458700000000, -0.0006612700000000 ] - [ -0.0008884900000000, 0.0040485900000000, -0.0006799300000000 ] - [ -0.0008815100000000, 0.0040566800000000, -0.0006602900000000 ] - [ -0.0009252300000000, -0.0045697600000000, -0.0005444700000000 ] - [ -0.0006626400000000, -0.0041252600000000, -0.0006956500000000 ] - [ -0.0008357300000000, -0.0041019300000000, -0.0007853800000000 ] - [ -0.0011481700000000, -0.0042999300000000, -0.0005449800000000 ] - [ 0.0008381800000000, -0.0040473400000000, 0.0007773600000000 ] - [ 0.0008421200000000, -0.0041341100000000, 0.0006339800000000 ] - [ 0.0009047500000000, -0.0042532800000000, 0.0006113000000000 ] - [ 0.0009482400000000, -0.0041613800000000, 0.0006738800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018647600000000, 0.1012216300000000, 0.0007510000000000 ] - [ -0.0012401900000000, -0.0042136600000000, -0.0006308300000000 ] - [ -0.0010902400000000, -0.0046266900000000, -0.0009726700000000 ] - [ -0.0012368800000000, -0.0044414300000000, -0.0004642500000000 ] - [ 0.0011651500000000, -0.0044774600000000, 0.0006452100000000 ] - [ 0.0012127000000000, -0.0045057600000000, 0.0006188700000000 ] - [ 0.0012199200000000, -0.0044448600000000, 0.0005170800000000 ] - [ 0.0012254500000000, -0.0044701100000000, 0.0005363100000000 ] - [ 0.0015968700000000, 0.0038421900000000, 0.0006646700000000 ] - [ 0.0011778400000000, 0.0046967300000000, 0.0007111100000000 ] - [ 0.0011303600000000, 0.0041543200000000, 0.0006925400000000 ] - [ 0.0011633200000000, 0.0040545000000000, 0.0005540400000000 ] - [ -0.0015332000000000, 0.0040556600000000, 0.0001881900000000 ] - [ -0.0013506500000000, 0.0043507200000000, -0.0004585900000000 ] - [ -0.0007856400000000, 0.0040473500000000, -0.0015283200000000 ] - [ -0.0011590800000000, 0.0043501700000000, -0.0004528000000000 ] - [ 0.0081596600000000, -0.0011449200000000, -0.0229114500000000 ] - [ -0.0015126400000000, 0.0016025800000000, -0.0017125700000000 ] - [ -0.0019311300000000, 0.0016316900000000, -0.0002873200000000 ] - [ -0.0010992600000000, 0.0014896000000000, -0.0014723800000000 ] - [ 0.0011373200000000, 0.0015943500000000, 0.0018778600000000 ] - [ 0.0011593200000000, 0.0016023400000000, 0.0018680800000000 ] - [ 0.0011737900000000, 0.0015995300000000, 0.0018438900000000 ] - [ 0.0011174500000000, 0.0015750100000000, 0.0018657400000000 ] - [ 0.0004908900000000, -0.0025680100000000, 0.0019245200000000 ] - [ 0.0015485800000000, -0.0017798100000000, 0.0017678000000000 ] - [ 0.0010871700000000, -0.0015612500000000, 0.0018572800000000 ] - [ 0.0009355700000000, -0.0014641400000000, 0.0021203600000000 ] - [ -0.0011452400000000, -0.0017300600000000, -0.0019405700000000 ] - [ -0.0011692000000000, -0.0017013700000000, -0.0018705100000000 ] - [ -0.0011457500000000, -0.0018866000000000, -0.0018872300000000 ] - [ -0.0011727200000000, -0.0017087200000000, -0.0018725100000000 ] - [ 0.0135271900000000, -0.0139117600000000, 0.0132005600000000 ] - [ 0.0009623200000000, -0.0003664200000000, -0.0013077200000000 ] - [ 0.0011848600000000, -0.0004175200000000, -0.0019324800000000 ] - [ 0.0005758800000000, -0.0004792000000000, -0.0017796100000000 ] - [ -0.0007256000000000, -0.0004077200000000, 0.0016270700000000 ] - [ -0.0007350400000000, -0.0004424900000000, 0.0016361400000000 ] - [ -0.0007143100000000, -0.0004805100000000, 0.0015191900000000 ] - [ -0.0007186600000000, -0.0004450300000000, 0.0016084300000000 ] - [ -0.0005734200000000, 0.0002157900000000, 0.0013050300000000 ] - [ -0.0005751500000000, 0.0004314900000000, 0.0015961000000000 ] - [ -0.0008215200000000, 0.0003785900000000, 0.0014305600000000 ] - [ -0.0007067200000000, 0.0004817600000000, 0.0013737500000000 ] - [ 0.0016883700000000, -0.0003010600000000, -0.0016499400000000 ] - [ 0.0005538200000000, 0.0003225500000000, -0.0018150200000000 ] - [ 0.0008699000000000, 0.0003577200000000, -0.0015022800000000 ] - [ 0.0007469900000000, 0.0005069600000000, -0.0015787400000000 ] - [ -0.0061398900000000, -0.0014560100000000, 0.0059948600000000 ] - [ -0.0022219600000000, -0.0009597000000000, 0.0033157100000000 ] - [ -0.0056325000000000, -0.0016637900000000, 0.0045941600000000 ] - [ -0.0027240100000000, -0.0002080200000000, 0.0026761600000000 ] - [ 0.0026751500000000, -0.0007213900000000, -0.0034767000000000 ] - [ 0.0026775900000000, -0.0007037100000000, -0.0034687600000000 ] - [ 0.0026388800000000, -0.0006579000000000, -0.0034713200000000 ] - [ 0.0026780200000000, -0.0006755600000000, -0.0035135900000000 ] - [ 0.0023453800000000, 0.0005439800000000, -0.0032842500000000 ] - [ 0.0026266100000000, 0.0007103200000000, -0.0033793400000000 ] - [ 0.0028397500000000, 0.0009287000000000, -0.0035919700000000 ] - [ 0.0026923800000000, 0.0008327800000000, -0.0036005100000000 ] - [ -0.0027143000000000, 0.0007102700000000, 0.0037753100000000 ] - [ -0.0026238100000000, 0.0007486700000000, 0.0034973100000000 ] - [ -0.0026877400000000, 0.0009862600000000, 0.0033289900000000 ] - [ -0.0027149600000000, 0.0006356700000000, 0.0033681900000000 ] - [ 0.0051448900000000, 0.0033973100000000, -0.0023650400000000 ] - [ 0.0043698200000000, 0.0022713800000000, 0.0024731200000000 ] - [ 0.0040375100000000, 0.0026515600000000, -0.0020551000000000 ] - [ 0.0052137200000000, 0.0019486200000000, 0.0015345900000000 ] - [ -0.0041710000000000, 0.0028889300000000, 0.0018368700000000 ] - [ -0.0041401500000000, 0.0029031500000000, 0.0018342100000000 ] - [ -0.0041611000000000, 0.0029259500000000, 0.0018232000000000 ] - [ -0.0041555900000000, 0.0029356200000000, 0.0018296400000000 ] - [ -0.0036889100000000, -0.0037747000000000, 0.0020714300000000 ] - [ -0.0044495500000000, -0.0025992800000000, 0.0021107000000000 ] - [ -0.0042370900000000, -0.0028651200000000, 0.0017995400000000 ] - [ -0.0040675200000000, -0.0029154700000000, 0.0017267400000000 ] - [ 0.0043961800000000, -0.0029771800000000, -0.0018445800000000 ] - [ 0.0039887500000000, -0.0028672500000000, -0.0016257600000000 ] - [ 0.0041682500000000, -0.0028249500000000, -0.0018783900000000 ] - [ 0.0043037400000000, -0.0025824800000000, -0.0019403400000000 ] - [ 0.0032184800000000, -0.0015388400000000, -0.0012577500000000 ] - [ -0.0167396000000000, -0.0152322200000000, -0.0012158800000000 ] - [ 0.0029941600000000, -0.0015216900000000, -0.0011821300000000 ] - [ 0.0031215000000000, -0.0015076200000000, -0.0017965500000000 ] - [ -0.0031057700000000, -0.0014888500000000, 0.0012335900000000 ] - [ -0.0031072000000000, -0.0015349800000000, 0.0012215600000000 ] - [ -0.0031426900000000, -0.0014889200000000, 0.0012327700000000 ] - [ -0.0030909000000000, -0.0014533400000000, 0.0012532300000000 ] - [ -0.0033142000000000, 0.0017586300000000, 0.0008915000000000 ] - [ -0.0028584000000000, 0.0018125400000000, 0.0010325200000000 ] - [ -0.0030729000000000, 0.0014866300000000, 0.0010479900000000 ] - [ -0.0029481300000000, 0.0015400600000000, 0.0011270500000000 ] - [ 0.0034044700000000, 0.0012594900000000, -0.0012029500000000 ] - [ 0.0029283100000000, 0.0013943400000000, -0.0012563100000000 ] - [ 0.0030322200000000, 0.0015510400000000, -0.0012294200000000 ] - [ 0.0024508900000000, 0.0005446200000000, -0.0021217800000000 ] - [ 0.0030322000000000, -0.0634766600000000, -0.0033147600000000 ] - [ 0.0006616300000000, 0.0038079700000000, 0.0006948000000000 ] - [ 0.0009920600000000, 0.0033935200000000, 0.0005298100000000 ] - [ 0.0010010200000000, 0.0038795800000000, 0.0008042700000000 ] - [ -0.0008738100000000, 0.0041108800000000, -0.0007129900000000 ] - [ -0.0009019000000000, 0.0041504400000000, -0.0006811800000000 ] - [ -0.0008903800000000, 0.0041475900000000, -0.0006621600000000 ] - [ -0.0008974400000000, 0.0041393200000000, -0.0006820000000000 ] - [ -0.0008504500000000, -0.0036312200000000, -0.0008010200000000 ] - [ -0.0011171000000000, -0.0040703500000000, -0.0006459400000000 ] - [ -0.0009464200000000, -0.0040948500000000, -0.0005542900000000 ] - [ -0.0006295100000000, -0.0038991500000000, -0.0007979100000000 ] - [ 0.0009410800000000, -0.0041519100000000, 0.0005639900000000 ] - [ 0.0009389300000000, -0.0040628500000000, 0.0007102600000000 ] - [ 0.0008721700000000, -0.0039411600000000, 0.0007350200000000 ] - [ 0.0008274400000000, -0.0040353100000000, 0.0006679700000000 ]- atom: 1 displacement: [ -0.0041669031244200, 0.0000000000000000, 0.0090904850449081 ] forces: - [ 0.0315778500000000, -0.0057372800000000, -0.0694478100000000 ] - [ -0.0014903000000000, -0.0043742900000000, -0.0003915700000000 ] - [ -0.0015282400000000, -0.0039940000000000, 0.0000487600000000 ] - [ -0.0009265100000000, -0.0045237600000000, -0.0003526300000000 ] - [ 0.0012627100000000, -0.0043304200000000, 0.0005514700000000 ] - [ 0.0011773300000000, -0.0043747800000000, 0.0005313300000000 ] - [ 0.0011994900000000, -0.0044693200000000, 0.0006095500000000 ] - [ 0.0011893900000000, -0.0044537000000000, 0.0006095800000000 ] - [ 0.0011444400000000, 0.0044912200000000, 0.0008509100000000 ] - [ 0.0010957900000000, 0.0042740900000000, 0.0006411700000000 ] - [ 0.0016331700000000, 0.0042747900000000, 0.0002507200000000 ] - [ 0.0011284600000000, 0.0044139500000000, 0.0004871100000000 ] - [ -0.0017090600000000, 0.0033865200000000, 0.0005490700000000 ] - [ -0.0008515400000000, 0.0045023100000000, -0.0007420500000000 ] - [ -0.0017916600000000, 0.0052341500000000, 0.0005142700000000 ] - [ -0.0012806200000000, 0.0045768600000000, -0.0009385600000000 ] - [ -0.0033255400000000, 0.0035983400000000, 0.0019875900000000 ] - [ -0.0011032500000000, 0.0011729000000000, -0.0012067300000000 ] - [ -0.0019029800000000, -0.0027226900000000, -0.0006285600000000 ] - [ -0.0016176500000000, 0.0013210900000000, -0.0014888000000000 ] - [ 0.0012038400000000, 0.0016450400000000, 0.0018599500000000 ] - [ 0.0011398300000000, 0.0016182400000000, 0.0018682000000000 ] - [ 0.0010950100000000, 0.0016302500000000, 0.0019089400000000 ] - [ 0.0012064500000000, 0.0016617700000000, 0.0019017100000000 ] - [ 0.0015596000000000, -0.0018788900000000, 0.0018924700000000 ] - [ 0.0010485500000000, -0.0015386300000000, 0.0020373700000000 ] - [ 0.0011673500000000, -0.0017310000000000, 0.0022334900000000 ] - [ 0.0014564700000000, -0.0020784400000000, 0.0017356200000000 ] - [ -0.0011702500000000, -0.0017904400000000, -0.0017853300000000 ] - [ -0.0011184600000000, -0.0015314900000000, -0.0018688200000000 ] - [ -0.0010699500000000, -0.0012480100000000, -0.0022171300000000 ] - [ -0.0011782200000000, -0.0015152300000000, -0.0019458200000000 ] - [ 0.0086028700000000, -0.0039880300000000, 0.0254700600000000 ] - [ 0.0005693900000000, -0.0004109300000000, -0.0014354200000000 ] - [ 0.0004165300000000, 0.0004091900000000, -0.0013931200000000 ] - [ 0.0007243000000000, -0.0006060000000000, -0.0022818000000000 ] - [ -0.0006849300000000, -0.0004962300000000, 0.0015712800000000 ] - [ -0.0006988000000000, -0.0004688800000000, 0.0015521300000000 ] - [ -0.0007048600000000, -0.0004256000000000, 0.0014549100000000 ] - [ -0.0006985300000000, -0.0004791100000000, 0.0015571400000000 ] - [ -0.0008135700000000, 0.0004431300000000, 0.0014904400000000 ] - [ -0.0007270200000000, 0.0004605800000000, 0.0015142600000000 ] - [ -0.0006561200000000, 0.0003623800000000, 0.0014785100000000 ] - [ -0.0007297200000000, 0.0005809900000000, 0.0014959400000000 ] - [ 0.0010849500000000, -0.0002894600000000, -0.0023820400000000 ] - [ 0.0003058400000000, -0.0000663400000000, -0.0016539500000000 ] - [ 0.0002705200000000, -0.0003894500000000, -0.0009818000000000 ] - [ 0.0006265900000000, 0.0004491900000000, -0.0014509700000000 ] - [ -0.0058125900000000, 0.0047997600000000, 0.0149617200000000 ] - [ -0.0030134200000000, -0.0005556400000000, 0.0040290400000000 ] - [ -0.0019644500000000, 0.0013331500000000, 0.0011356800000000 ] - [ -0.0028720000000000, 0.0002478400000000, 0.0019741200000000 ] - [ 0.0026182100000000, -0.0006203500000000, -0.0034865400000000 ] - [ 0.0026665800000000, -0.0006910100000000, -0.0035037700000000 ] - [ 0.0027069400000000, -0.0008123800000000, -0.0034598800000000 ] - [ 0.0026441200000000, -0.0007216000000000, -0.0034615100000000 ] - [ 0.0021737300000000, -0.0000299300000000, -0.0033742400000000 ] - [ 0.0027059200000000, 0.0007012900000000, -0.0035683900000000 ] - [ 0.0027224600000000, 0.0009888200000000, -0.0034605100000000 ] - [ 0.0026437900000000, 0.0009576000000000, -0.0031761500000000 ] - [ -0.0026277600000000, 0.0007024100000000, 0.0031134400000000 ] - [ -0.0026196000000000, 0.0007276600000000, 0.0036508500000000 ] - [ -0.0024906200000000, 0.0009901600000000, 0.0032613400000000 ] - [ -0.0024224400000000, 0.0007921900000000, 0.0037313500000000 ] - [ 0.0057187300000000, 0.0040392600000000, -0.0025863600000000 ] - [ -0.0019460600000000, 0.0087732100000000, 0.0083059300000000 ] - [ 0.0036778800000000, 0.0028258500000000, -0.0014950200000000 ] - [ 0.0057553500000000, 0.0050798300000000, -0.0037554400000000 ] - [ -0.0041395200000000, 0.0029016800000000, 0.0018019600000000 ] - [ -0.0042017400000000, 0.0029005200000000, 0.0018191500000000 ] - [ -0.0041951800000000, 0.0028989100000000, 0.0018469700000000 ] - [ -0.0041432800000000, 0.0028718900000000, 0.0018466400000000 ] - [ -0.0041799100000000, -0.0028400900000000, 0.0017426400000000 ] - [ -0.0042425900000000, -0.0029134200000000, 0.0017120100000000 ] - [ -0.0042810300000000, -0.0028592800000000, 0.0017952400000000 ] - [ -0.0042415600000000, -0.0028298100000000, 0.0019537000000000 ] - [ 0.0038038400000000, -0.0028111300000000, -0.0018691500000000 ] - [ 0.0044142100000000, -0.0028877600000000, -0.0021206800000000 ] - [ 0.0039900600000000, -0.0028599600000000, -0.0017703000000000 ] - [ 0.0042561200000000, -0.0026214400000000, -0.0020777800000000 ] - [ 0.0035630700000000, -0.0017297800000000, -0.0018018900000000 ] - [ -0.0247087500000000, -0.0056119500000000, 0.0113469500000000 ] - [ 0.0028851700000000, -0.0012708600000000, -0.0010681700000000 ] - [ 0.0031372500000000, -0.0006632400000000, -0.0008484000000000 ] - [ -0.0030768800000000, -0.0015042400000000, 0.0011506700000000 ] - [ -0.0030546400000000, -0.0014655300000000, 0.0011876000000000 ] - [ -0.0030820900000000, -0.0015087300000000, 0.0011780100000000 ] - [ -0.0030809500000000, -0.0015135200000000, 0.0011942800000000 ] - [ -0.0030832800000000, 0.0015083300000000, 0.0012666100000000 ] - [ -0.0031795600000000, 0.0014313500000000, 0.0012023400000000 ] - [ -0.0030485700000000, 0.0015202500000000, 0.0011652000000000 ] - [ -0.0030736100000000, 0.0016733800000000, 0.0012204700000000 ] - [ 0.0034264100000000, 0.0010035200000000, -0.0008809600000000 ] - [ 0.0029521400000000, 0.0006727900000000, -0.0005016300000000 ] - [ 0.0029998400000000, 0.0014587500000000, -0.0010607600000000 ] - [ 0.0035200600000000, 0.0006437000000000, -0.0020650500000000 ] - [ -0.0016695300000000, 0.0005820800000000, 0.0068950100000000 ] - [ 0.0003053000000000, 0.0036924400000000, 0.0006692800000000 ] - [ 0.0012420500000000, 0.0043200000000000, 0.0001501900000000 ] - [ 0.0012400200000000, 0.0037873300000000, 0.0011216700000000 ] - [ -0.0009221100000000, 0.0041149000000000, -0.0006465300000000 ] - [ -0.0008637200000000, 0.0040746000000000, -0.0006726800000000 ] - [ -0.0008656100000000, 0.0040864900000000, -0.0006838500000000 ] - [ -0.0009112100000000, 0.0041391300000000, -0.0006681100000000 ] - [ -0.0008623400000000, -0.0040494200000000, -0.0007878300000000 ] - [ -0.0009442500000000, -0.0039169800000000, -0.0005738400000000 ] - [ -0.0010939400000000, -0.0041787600000000, -0.0006030400000000 ] - [ -0.0007672100000000, -0.0042083100000000, -0.0007067500000000 ] - [ 0.0010860100000000, -0.0039270500000000, 0.0002587100000000 ] - [ 0.0006947300000000, -0.0040034900000000, 0.0005815200000000 ] - [ 0.0009268700000000, -0.0042262300000000, 0.0006380200000000 ] - [ 0.0010962300000000, -0.0040037200000000, 0.0007657900000000 ]- atom: 1 displacement: [ 0.0041669031244200, 0.0000000000000000, -0.0090904850449081 ] forces: - [ -0.0335415400000000, -0.0023383900000000, 0.0675161500000000 ] - [ -0.0008870400000000, -0.0044497500000000, -0.0007411400000000 ] - [ -0.0008448600000000, -0.0048208300000000, -0.0012248300000000 ] - [ -0.0014725900000000, -0.0042974300000000, -0.0007918300000000 ] - [ 0.0011262600000000, -0.0044907400000000, 0.0005880800000000 ] - [ 0.0012111700000000, -0.0044474100000000, 0.0006092500000000 ] - [ 0.0011893100000000, -0.0043514700000000, 0.0005298200000000 ] - [ 0.0011996800000000, -0.0043668100000000, 0.0005292400000000 ] - [ 0.0012487200000000, 0.0043225600000000, 0.0002869600000000 ] - [ 0.0012902500000000, 0.0045436700000000, 0.0004941500000000 ] - [ 0.0007519900000000, 0.0045528000000000, 0.0008916800000000 ] - [ 0.0012603700000000, 0.0044080600000000, 0.0006561000000000 ] - [ -0.0006779600000000, 0.0054395100000000, -0.0016917900000000 ] - [ -0.0015368400000000, 0.0043190000000000, -0.0003984200000000 ] - [ -0.0006003900000000, 0.0035792200000000, -0.0016528100000000 ] - [ -0.0011079100000000, 0.0042439900000000, -0.0002015600000000 ] - [ 0.0010146300000000, -0.0003160700000000, -0.0057600600000000 ] - [ -0.0011969800000000, 0.0020946000000000, -0.0025594900000000 ] - [ -0.0003780000000000, 0.0060896900000000, -0.0031875400000000 ] - [ -0.0006979200000000, 0.0019488100000000, -0.0022846300000000 ] - [ 0.0011032500000000, 0.0016202400000000, 0.0019111900000000 ] - [ 0.0011674900000000, 0.0016472900000000, 0.0019031900000000 ] - [ 0.0012123800000000, 0.0016355700000000, 0.0018619100000000 ] - [ 0.0011010500000000, 0.0016037500000000, 0.0018687700000000 ] - [ 0.0007422300000000, -0.0013880400000000, 0.0018850500000000 ] - [ 0.0012636600000000, -0.0017327000000000, 0.0017361700000000 ] - [ 0.0011471200000000, -0.0015406600000000, 0.0015294200000000 ] - [ 0.0008457900000000, -0.0011784000000000, 0.0020385300000000 ] - [ -0.0011355800000000, -0.0014746400000000, -0.0019898800000000 ] - [ -0.0011883600000000, -0.0017342800000000, -0.0019017200000000 ] - [ -0.0012369200000000, -0.0020140600000000, -0.0015541900000000 ] - [ -0.0011295700000000, -0.0017503400000000, -0.0018250200000000 ] - [ -0.0067594500000000, 0.0027909500000000, -0.0280415100000000 ] - [ 0.0007942600000000, -0.0005466800000000, -0.0016844400000000 ] - [ 0.0009690900000000, -0.0013769800000000, -0.0017191000000000 ] - [ 0.0006561900000000, -0.0003510600000000, -0.0008251000000000 ] - [ -0.0006881900000000, -0.0004607600000000, 0.0015411400000000 ] - [ -0.0006742400000000, -0.0004879800000000, 0.0015609600000000 ] - [ -0.0006682800000000, -0.0005315500000000, 0.0016590800000000 ] - [ -0.0006746400000000, -0.0004786500000000, 0.0015557100000000 ] - [ -0.0005581200000000, 0.0005125300000000, 0.0016201900000000 ] - [ -0.0006453700000000, 0.0004993300000000, 0.0015980100000000 ] - [ -0.0007174400000000, 0.0005956500000000, 0.0016363600000000 ] - [ -0.0006425800000000, 0.0003740200000000, 0.0016182200000000 ] - [ 0.0002868700000000, 0.0012489800000000, -0.0007447700000000 ] - [ 0.0010706300000000, 0.0010289800000000, -0.0014564600000000 ] - [ 0.0011066300000000, 0.0013583300000000, -0.0021344500000000 ] - [ 0.0007461300000000, 0.0005095600000000, -0.0016630700000000 ] - [ 0.0005277800000000, -0.0061561500000000, -0.0077731500000000 ] - [ -0.0023286000000000, -0.0008475100000000, 0.0029434100000000 ] - [ -0.0034322500000000, -0.0028226500000000, 0.0059126200000000 ] - [ -0.0024476800000000, -0.0016652600000000, 0.0050198000000000 ] - [ 0.0027103500000000, -0.0007876700000000, -0.0034935400000000 ] - [ 0.0026616400000000, -0.0007168300000000, -0.0034762200000000 ] - [ 0.0026214700000000, -0.0005951500000000, -0.0035201600000000 ] - [ 0.0026846300000000, -0.0006859600000000, -0.0035189600000000 ] - [ 0.0031514300000000, 0.0014387900000000, -0.0036038700000000 ] - [ 0.0026214500000000, 0.0007076700000000, -0.0034087700000000 ] - [ 0.0026056000000000, 0.0004134000000000, -0.0035197600000000 ] - [ 0.0026854900000000, 0.0004463000000000, -0.0038104000000000 ] - [ -0.0027043900000000, 0.0007137100000000, 0.0038666400000000 ] - [ -0.0027083000000000, 0.0006784200000000, 0.0033304000000000 ] - [ -0.0028397600000000, 0.0004110700000000, 0.0037234100000000 ] - [ -0.0029053200000000, 0.0006152300000000, 0.0032499400000000 ] - [ 0.0025973000000000, 0.0017511800000000, -0.0010727100000000 ] - [ 0.0100942400000000, -0.0029046700000000, -0.0118496300000000 ] - [ 0.0046709500000000, 0.0029812700000000, -0.0021625600000000 ] - [ 0.0025682800000000, 0.0006317400000000, 0.0001929300000000 ] - [ -0.0041945600000000, 0.0028988100000000, 0.0018605000000000 ] - [ -0.0041315300000000, 0.0029001400000000, 0.0018430800000000 ] - [ -0.0041383600000000, 0.0029020800000000, 0.0018153300000000 ] - [ -0.0041906200000000, 0.0029287100000000, 0.0018157700000000 ] - [ -0.0041523000000000, -0.0029632100000000, 0.0019199800000000 ] - [ -0.0040899400000000, -0.0028839400000000, 0.0019510400000000 ] - [ -0.0040492400000000, -0.0029427900000000, 0.0018672700000000 ] - [ -0.0040976900000000, -0.0029723000000000, 0.0017091100000000 ] - [ 0.0045290900000000, -0.0029896400000000, -0.0017928600000000 ] - [ 0.0039224200000000, -0.0029036300000000, -0.0015388700000000 ] - [ 0.0043428000000000, -0.0029429600000000, -0.0018909700000000 ] - [ 0.0040755300000000, -0.0031860800000000, -0.0015798700000000 ] - [ 0.0025693300000000, -0.0012692000000000, -0.0005329900000000 ] - [ 0.0300572700000000, 0.0023512100000000, -0.0136712100000000 ] - [ 0.0032620900000000, -0.0017276000000000, -0.0012626500000000 ] - [ 0.0029972300000000, -0.0023470100000000, -0.0014966800000000 ] - [ -0.0030646400000000, -0.0014957800000000, 0.0011824800000000 ] - [ -0.0030877900000000, -0.0015341600000000, 0.0011457900000000 ] - [ -0.0030601900000000, -0.0014905100000000, 0.0011553700000000 ] - [ -0.0030606500000000, -0.0014860800000000, 0.0011386600000000 ] - [ -0.0030587700000000, 0.0014922700000000, 0.0010637300000000 ] - [ -0.0029591300000000, 0.0015698300000000, 0.0011295300000000 ] - [ -0.0030938100000000, 0.0014782100000000, 0.0011676600000000 ] - [ -0.0030700700000000, 0.0013278200000000, 0.0011156200000000 ] - [ 0.0027113400000000, 0.0020026500000000, -0.0014540000000000 ] - [ 0.0031901800000000, 0.0023374100000000, -0.0018365800000000 ] - [ 0.0031432400000000, 0.0015419700000000, -0.0012726600000000 ] - [ 0.0026364600000000, 0.0023569800000000, -0.0002811700000000 ] - [ 0.0035291000000000, 0.0072893000000000, -0.0057216700000000 ] - [ 0.0014723700000000, 0.0045042200000000, 0.0006714800000000 ] - [ 0.0005262200000000, 0.0038812400000000, 0.0012051100000000 ] - [ 0.0005405200000000, 0.0044082400000000, 0.0002229400000000 ] - [ -0.0008565800000000, 0.0040805700000000, -0.0006958100000000 ] - [ -0.0009150900000000, 0.0041214200000000, -0.0006701800000000 ] - [ -0.0009133300000000, 0.0041094400000000, -0.0006586300000000 ] - [ -0.0008676100000000, 0.0040567000000000, -0.0006739300000000 ] - [ -0.0009220600000000, -0.0041469000000000, -0.0005526200000000 ] - [ -0.0008293200000000, -0.0042760600000000, -0.0007685000000000 ] - [ -0.0006783800000000, -0.0040165900000000, -0.0007417600000000 ] - [ -0.0010133900000000, -0.0039857100000000, -0.0006354900000000 ] - [ 0.0006912400000000, -0.0042714100000000, 0.0010869400000000 ] - [ 0.0010851600000000, -0.0041926500000000, 0.0007611400000000 ] - [ 0.0008528300000000, -0.0039708700000000, 0.0007034100000000 ] - [ 0.0006820000000000, -0.0041925200000000, 0.0005762200000000 ]- atom: 17 displacement: [ 0.0099957998660507, 0.0000000000000000, 0.0002898017216333 ] forces: - [ 0.0008216600000000, -0.0131267100000000, -0.0018599100000000 ] - [ -0.0014092600000000, -0.0040620300000000, -0.0005839500000000 ] - [ -0.0037616700000000, -0.0036645500000000, -0.0025416900000000 ] - [ -0.0009884200000000, -0.0044795700000000, -0.0009672400000000 ] - [ 0.0012323000000000, -0.0043916900000000, 0.0005233500000000 ] - [ 0.0011742700000000, -0.0044465100000000, 0.0006187300000000 ] - [ 0.0011482900000000, -0.0044262600000000, 0.0006029600000000 ] - [ 0.0012199300000000, -0.0044050000000000, 0.0005658000000000 ] - [ 0.0006279300000000, 0.0050758700000000, 0.0007606400000000 ] - [ 0.0012035400000000, 0.0040214300000000, 0.0004612100000000 ] - [ 0.0012425600000000, 0.0044761300000000, 0.0006145500000000 ] - [ 0.0011753100000000, 0.0046237000000000, 0.0008902800000000 ] - [ -0.0015617200000000, 0.0044169100000000, -0.0007552600000000 ] - [ -0.0011224200000000, 0.0043969700000000, -0.0004994400000000 ] - [ -0.0006536100000000, 0.0044172500000000, -0.0002406200000000 ] - [ -0.0011293200000000, 0.0043928800000000, -0.0005687600000000 ] - [ -0.1131245300000000, 0.0029058800000000, -0.0060153900000000 ] - [ -0.0008594800000000, 0.0016237800000000, -0.0018053200000000 ] - [ -0.0004810400000000, 0.0020139900000000, -0.0044327700000000 ] - [ -0.0010242800000000, 0.0017236900000000, -0.0018535600000000 ] - [ 0.0011633300000000, 0.0016348700000000, 0.0018733000000000 ] - [ 0.0011388200000000, 0.0016298100000000, 0.0018886000000000 ] - [ 0.0011543600000000, 0.0016142400000000, 0.0018977100000000 ] - [ 0.0011744000000000, 0.0016436700000000, 0.0018750100000000 ] - [ 0.0014252900000000, -0.0016634800000000, 0.0015003800000000 ] - [ 0.0017715200000000, -0.0026325600000000, 0.0022628800000000 ] - [ 0.0013252400000000, -0.0011113700000000, 0.0022005400000000 ] - [ 0.0012745500000000, -0.0016055000000000, 0.0017241600000000 ] - [ -0.0011117700000000, -0.0016419800000000, -0.0018666700000000 ] - [ -0.0010968700000000, -0.0016226900000000, -0.0018251500000000 ] - [ -0.0011117800000000, -0.0016299200000000, -0.0018626100000000 ] - [ -0.0010962100000000, -0.0016428200000000, -0.0018646400000000 ] - [ 0.0037417200000000, -0.0070683800000000, -0.0087222500000000 ] - [ 0.0025725700000000, 0.0009158100000000, -0.0011459100000000 ] - [ 0.0009136400000000, 0.0002214400000000, -0.0004300700000000 ] - [ 0.0002768500000000, -0.0003346900000000, -0.0016826600000000 ] - [ -0.0006738500000000, -0.0005337600000000, 0.0015436100000000 ] - [ -0.0006826600000000, -0.0004365200000000, 0.0015751000000000 ] - [ -0.0006671300000000, -0.0004994400000000, 0.0015198700000000 ] - [ -0.0006857500000000, -0.0004875500000000, 0.0015751400000000 ] - [ -0.0007186300000000, 0.0004135300000000, 0.0016701000000000 ] - [ -0.0009113800000000, 0.0007150500000000, 0.0013302400000000 ] - [ -0.0004298600000000, 0.0005477000000000, 0.0014090200000000 ] - [ -0.0006761000000000, 0.0003483200000000, 0.0015799800000000 ] - [ 0.0011565400000000, -0.0004017300000000, -0.0021252100000000 ] - [ 0.0007212700000000, 0.0005330200000000, -0.0015125900000000 ] - [ 0.0008956700000000, 0.0000261400000000, -0.0014427400000000 ] - [ 0.0006865800000000, 0.0004906000000000, -0.0015886000000000 ] - [ 0.0308734800000000, -0.0203924800000000, 0.0252387100000000 ] - [ -0.0028215900000000, -0.0004895800000000, 0.0034155000000000 ] - [ -0.0019477400000000, -0.0019720900000000, 0.0032014500000000 ] - [ -0.0021767000000000, -0.0009917400000000, 0.0042131800000000 ] - [ 0.0026537400000000, -0.0006869100000000, -0.0035134200000000 ] - [ 0.0026651200000000, -0.0007125400000000, -0.0034733800000000 ] - [ 0.0026473200000000, -0.0007119400000000, -0.0034992200000000 ] - [ 0.0026722800000000, -0.0007028800000000, -0.0034781600000000 ] - [ 0.0026437300000000, 0.0006629600000000, -0.0034308300000000 ] - [ 0.0025803000000000, 0.0010657200000000, -0.0031434900000000 ] - [ 0.0020500700000000, 0.0002549000000000, -0.0037170900000000 ] - [ 0.0027288300000000, 0.0007006300000000, -0.0034901100000000 ] - [ -0.0026496100000000, 0.0007555200000000, 0.0034347000000000 ] - [ -0.0026931200000000, 0.0006319400000000, 0.0035195000000000 ] - [ -0.0027420600000000, 0.0007066600000000, 0.0035318200000000 ] - [ -0.0027186100000000, 0.0006817500000000, 0.0034780400000000 ] - [ 0.0047562100000000, 0.0029040700000000, -0.0019093800000000 ] - [ 0.0564741500000000, 0.0279710000000000, 0.0066115900000000 ] - [ 0.0039983200000000, 0.0029080600000000, -0.0018059500000000 ] - [ 0.0044761400000000, 0.0040465600000000, -0.0021234100000000 ] - [ -0.0041822600000000, 0.0028869300000000, 0.0018410100000000 ] - [ -0.0041417600000000, 0.0029193200000000, 0.0018260100000000 ] - [ -0.0041838800000000, 0.0029105600000000, 0.0018291900000000 ] - [ -0.0041552600000000, 0.0029018500000000, 0.0018365700000000 ] - [ -0.0043597000000000, -0.0028129700000000, 0.0018809000000000 ] - [ -0.0040325300000000, -0.0029609900000000, 0.0017598600000000 ] - [ -0.0042079000000000, -0.0028879300000000, 0.0017292000000000 ] - [ -0.0042041900000000, -0.0028356400000000, 0.0021636300000000 ] - [ 0.0040712600000000, -0.0028406600000000, -0.0019030800000000 ] - [ 0.0041555500000000, -0.0028224000000000, -0.0018189800000000 ] - [ 0.0042052500000000, -0.0028564600000000, -0.0018578100000000 ] - [ 0.0041449000000000, -0.0029120100000000, -0.0019472800000000 ] - [ 0.0028661200000000, -0.0015775500000000, -0.0011634400000000 ] - [ 0.0000537900000000, 0.0066013800000000, 0.0038293400000000 ] - [ 0.0036028000000000, -0.0028108200000000, -0.0001224300000000 ] - [ 0.0040159700000000, -0.0024119300000000, -0.0009334500000000 ] - [ -0.0030810000000000, -0.0015399400000000, 0.0011692900000000 ] - [ -0.0030449500000000, -0.0014550100000000, 0.0011506000000000 ] - [ -0.0031080400000000, -0.0014521300000000, 0.0011912100000000 ] - [ -0.0030476600000000, -0.0015509300000000, 0.0011300800000000 ] - [ -0.0030689300000000, 0.0016186700000000, 0.0011297200000000 ] - [ -0.0032027500000000, 0.0011639500000000, 0.0013479900000000 ] - [ -0.0029833900000000, 0.0014666100000000, 0.0011757000000000 ] - [ -0.0031946100000000, 0.0014228000000000, 0.0009704000000000 ] - [ 0.0030431200000000, 0.0014216200000000, -0.0011738000000000 ] - [ 0.0031409100000000, 0.0018986700000000, -0.0009082200000000 ] - [ 0.0030177700000000, 0.0014706800000000, -0.0010883600000000 ] - [ 0.0031155000000000, 0.0020952800000000, -0.0007283800000000 ] - [ 0.0188275100000000, 0.0042465000000000, -0.0203571400000000 ] - [ 0.0007994700000000, 0.0040373200000000, 0.0007175300000000 ] - [ 0.0005229300000000, 0.0032853500000000, 0.0004195100000000 ] - [ 0.0008790600000000, 0.0041561500000000, 0.0005078400000000 ] - [ -0.0008988700000000, 0.0040926700000000, -0.0006552400000000 ] - [ -0.0008894100000000, 0.0041159700000000, -0.0006836500000000 ] - [ -0.0008801900000000, 0.0040776800000000, -0.0006750200000000 ] - [ -0.0008834800000000, 0.0040907500000000, -0.0006741300000000 ] - [ 0.0012986400000000, -0.0032043900000000, -0.0009609800000000 ] - [ -0.0005787900000000, -0.0043441600000000, -0.0009173200000000 ] - [ -0.0008035700000000, -0.0040059000000000, -0.0004552000000000 ] - [ -0.0010012000000000, -0.0043620600000000, -0.0005886600000000 ] - [ 0.0010117500000000, -0.0040864600000000, 0.0007353400000000 ] - [ 0.0009077400000000, -0.0041331200000000, 0.0006562900000000 ] - [ 0.0008179900000000, -0.0041043700000000, 0.0006309000000000 ] - [ 0.0009056000000000, -0.0040504400000000, 0.0006542400000000 ]- atom: 17 displacement: [ -0.0099957998660507, 0.0000000000000000, -0.0002898017216333 ] forces: - [ -0.0032304800000000, 0.0043751300000000, 0.0008085200000000 ] - [ -0.0009736800000000, -0.0047734400000000, -0.0005307400000000 ] - [ 0.0013751200000000, -0.0051283800000000, 0.0014080900000000 ] - [ -0.0014080300000000, -0.0043453400000000, -0.0001732700000000 ] - [ 0.0011564700000000, -0.0044285000000000, 0.0006162800000000 ] - [ 0.0012141800000000, -0.0043737200000000, 0.0005201800000000 ] - [ 0.0012407000000000, -0.0043936500000000, 0.0005363800000000 ] - [ 0.0011685500000000, -0.0044152100000000, 0.0005738200000000 ] - [ 0.0017579800000000, 0.0037558300000000, 0.0003796800000000 ] - [ 0.0011837100000000, 0.0047999400000000, 0.0006789600000000 ] - [ 0.0011461900000000, 0.0043417900000000, 0.0005258000000000 ] - [ 0.0012137900000000, 0.0041978000000000, 0.0002461200000000 ] - [ -0.0008254100000000, 0.0044040400000000, -0.0003861000000000 ] - [ -0.0012646600000000, 0.0044273000000000, -0.0006423700000000 ] - [ -0.0017360800000000, 0.0044015100000000, -0.0008991100000000 ] - [ -0.0012591900000000, 0.0044294900000000, -0.0005708200000000 ] - [ 0.1119802100000000, 0.0030531400000000, 0.0021537900000000 ] - [ -0.0014443700000000, 0.0016404100000000, -0.0019637400000000 ] - [ -0.0018135000000000, 0.0012589700000000, 0.0006652000000000 ] - [ -0.0012844100000000, 0.0015419300000000, -0.0019181000000000 ] - [ 0.0011439600000000, 0.0016311300000000, 0.0018978300000000 ] - [ 0.0011680400000000, 0.0016362900000000, 0.0018827300000000 ] - [ 0.0011529100000000, 0.0016515800000000, 0.0018736300000000 ] - [ 0.0011331800000000, 0.0016225900000000, 0.0018957400000000 ] - [ 0.0008814100000000, -0.0016083000000000, 0.0022619100000000 ] - [ 0.0005291500000000, -0.0006300200000000, 0.0015108200000000 ] - [ 0.0009850500000000, -0.0021547700000000, 0.0015730900000000 ] - [ 0.0010343400000000, -0.0016628000000000, 0.0020459100000000 ] - [ -0.0011961700000000, -0.0016228600000000, -0.0019048100000000 ] - [ -0.0012103500000000, -0.0016429600000000, -0.0019453700000000 ] - [ -0.0011959300000000, -0.0016350000000000, -0.0019078600000000 ] - [ -0.0012119300000000, -0.0016231700000000, -0.0019056900000000 ] - [ -0.0023240300000000, 0.0060228700000000, 0.0056069900000000 ] - [ -0.0012610500000000, -0.0018922500000000, -0.0019827200000000 ] - [ 0.0004695600000000, -0.0011788000000000, -0.0026936400000000 ] - [ 0.0011025500000000, -0.0006235300000000, -0.0014254400000000 ] - [ -0.0006985200000000, -0.0004239900000000, 0.0015686500000000 ] - [ -0.0006900800000000, -0.0005214900000000, 0.0015372900000000 ] - [ -0.0007060500000000, -0.0004581900000000, 0.0015915000000000 ] - [ -0.0006868500000000, -0.0004699300000000, 0.0015375700000000 ] - [ -0.0006554300000000, 0.0005447700000000, 0.0014443200000000 ] - [ -0.0004614900000000, 0.0002419600000000, 0.0017827700000000 ] - [ -0.0009464900000000, 0.0004038400000000, 0.0017002400000000 ] - [ -0.0006960200000000, 0.0006109900000000, 0.0015351400000000 ] - [ 0.0002153700000000, 0.0013604300000000, -0.0009915800000000 ] - [ 0.0006521900000000, 0.0004242400000000, -0.0016005200000000 ] - [ 0.0004786200000000, 0.0009357300000000, -0.0016723100000000 ] - [ 0.0006884900000000, 0.0004710200000000, -0.0015284700000000 ] - [ -0.0352281000000000, 0.0179962700000000, -0.0173395200000000 ] - [ -0.0025053200000000, -0.0009239700000000, 0.0035535700000000 ] - [ -0.0033672500000000, 0.0005556800000000, 0.0037849100000000 ] - [ -0.0031555900000000, -0.0004141900000000, 0.0027664700000000 ] - [ 0.0026743200000000, -0.0007208900000000, -0.0034667000000000 ] - [ 0.0026634700000000, -0.0006948800000000, -0.0035069900000000 ] - [ 0.0026810000000000, -0.0006953300000000, -0.0034810600000000 ] - [ 0.0026561400000000, -0.0007047900000000, -0.0035019500000000 ] - [ 0.0026841400000000, 0.0007422800000000, -0.0035491000000000 ] - [ 0.0027505400000000, 0.0003375300000000, -0.0038394500000000 ] - [ 0.0032905900000000, 0.0011558500000000, -0.0032652300000000 ] - [ 0.0025996100000000, 0.0007058100000000, -0.0034889100000000 ] - [ -0.0026794700000000, 0.0006541000000000, 0.0035447600000000 ] - [ -0.0026358900000000, 0.0007758600000000, 0.0034596700000000 ] - [ -0.0025867500000000, 0.0006994700000000, 0.0034501100000000 ] - [ -0.0026102700000000, 0.0007243300000000, 0.0035034600000000 ] - [ 0.0035738800000000, 0.0028938500000000, -0.0017513700000000 ] - [ -0.0503218700000000, -0.0237274400000000, -0.0107074600000000 ] - [ 0.0043369100000000, 0.0028889000000000, -0.0018585700000000 ] - [ 0.0038456500000000, 0.0017530900000000, -0.0015358000000000 ] - [ -0.0041520000000000, 0.0029133700000000, 0.0018209700000000 ] - [ -0.0041922300000000, 0.0028809700000000, 0.0018361300000000 ] - [ -0.0041504500000000, 0.0028899100000000, 0.0018331200000000 ] - [ -0.0041786700000000, 0.0028990200000000, 0.0018251700000000 ] - [ -0.0039678800000000, -0.0029883700000000, 0.0017922200000000 ] - [ -0.0043004600000000, -0.0028392300000000, 0.0019041200000000 ] - [ -0.0041278000000000, -0.0029143400000000, 0.0019335400000000 ] - [ -0.0041292200000000, -0.0029617200000000, 0.0015037500000000 ] - [ 0.0042620100000000, -0.0029609500000000, -0.0017582400000000 ] - [ 0.0041783800000000, -0.0029771800000000, -0.0018433600000000 ] - [ 0.0041289500000000, -0.0029452900000000, -0.0018035400000000 ] - [ 0.0041877400000000, -0.0028903200000000, -0.0017144300000000 ] - [ 0.0032637500000000, -0.0014202800000000, -0.0011753100000000 ] - [ 0.0060842200000000, -0.0096415800000000, -0.0062017600000000 ] - [ 0.0025552700000000, -0.0001930900000000, -0.0021886100000000 ] - [ 0.0021272400000000, -0.0005917800000000, -0.0014143500000000 ] - [ -0.0030606300000000, -0.0014595100000000, 0.0011633100000000 ] - [ -0.0030968000000000, -0.0015457300000000, 0.0011817100000000 ] - [ -0.0030337700000000, -0.0015473800000000, 0.0011414600000000 ] - [ -0.0030939800000000, -0.0014488800000000, 0.0012020600000000 ] - [ -0.0030717900000000, 0.0013776600000000, 0.0012030100000000 ] - [ -0.0029392000000000, 0.0018359200000000, 0.0009867200000000 ] - [ -0.0031592000000000, 0.0015336300000000, 0.0011583600000000 ] - [ -0.0029449800000000, 0.0015756300000000, 0.0013603000000000 ] - [ 0.0030976300000000, 0.0015792200000000, -0.0011606400000000 ] - [ 0.0030000900000000, 0.0011011700000000, -0.0014246700000000 ] - [ 0.0031242800000000, 0.0015309800000000, -0.0012471700000000 ] - [ 0.0030295700000000, 0.0009019600000000, -0.0016062600000000 ] - [ -0.0170074900000000, 0.0038756200000000, 0.0212179700000000 ] - [ 0.0009786400000000, 0.0041597700000000, 0.0006253100000000 ] - [ 0.0012317600000000, 0.0049081700000000, 0.0009598800000000 ] - [ 0.0008999400000000, 0.0040403000000000, 0.0008356700000000 ] - [ -0.0008802700000000, 0.0041026000000000, -0.0006870300000000 ] - [ -0.0008896500000000, 0.0040791200000000, -0.0006585700000000 ] - [ -0.0008988000000000, 0.0041177700000000, -0.0006672300000000 ] - [ -0.0008955800000000, 0.0041050700000000, -0.0006678000000000 ] - [ -0.0030457900000000, -0.0049773900000000, -0.0003806700000000 ] - [ -0.0012065500000000, -0.0038481300000000, -0.0004223900000000 ] - [ -0.0009773200000000, -0.0041904500000000, -0.0008879300000000 ] - [ -0.0007777100000000, -0.0038339900000000, -0.0007539900000000 ] - [ 0.0007665400000000, -0.0041085100000000, 0.0006063500000000 ] - [ 0.0008702700000000, -0.0040636400000000, 0.0006870400000000 ] - [ 0.0009619400000000, -0.0040935300000000, 0.0007099800000000 ] - [ 0.0008727900000000, -0.0041465100000000, 0.0006886300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017079400000000, -0.0015692900000000, 0.0013466800000000 ] - [ -0.0007122200000000, -0.0043779600000000, -0.0008601600000000 ] - [ 0.0007094000000000, -0.0044206000000000, -0.0045430600000000 ] - [ -0.0013436000000000, -0.0042648100000000, -0.0009871800000000 ] - [ 0.0011716800000000, -0.0043763600000000, 0.0005622700000000 ] - [ 0.0011814600000000, -0.0043517700000000, 0.0005316000000000 ] - [ 0.0011978600000000, -0.0043713800000000, 0.0005581600000000 ] - [ 0.0011626700000000, -0.0043791500000000, 0.0005719300000000 ] - [ 0.0011980700000000, 0.0053545900000000, 0.0003019900000000 ] - [ 0.0009826800000000, 0.0045607500000000, 0.0005833900000000 ] - [ 0.0012310600000000, 0.0043374500000000, 0.0004786300000000 ] - [ 0.0013002100000000, 0.0042362500000000, 0.0001149900000000 ] - [ -0.0012280600000000, 0.0045106300000000, -0.0004158900000000 ] - [ -0.0011239100000000, 0.0044785500000000, -0.0006479600000000 ] - [ -0.0009715000000000, 0.0046645700000000, -0.0008877600000000 ] - [ -0.0012220400000000, 0.0044854900000000, -0.0007106200000000 ] - [ -0.0011385800000000, -0.0802773700000000, -0.0008854400000000 ] - [ -0.0011624500000000, 0.0010978000000000, -0.0018705300000000 ] - [ -0.0007624200000000, 0.0029606300000000, -0.0024986500000000 ] - [ -0.0010606400000000, 0.0011955800000000, -0.0019365600000000 ] - [ 0.0011514600000000, 0.0016462900000000, 0.0018934000000000 ] - [ 0.0011569400000000, 0.0016605800000000, 0.0018865700000000 ] - [ 0.0011718000000000, 0.0016653000000000, 0.0018935900000000 ] - [ 0.0011429900000000, 0.0016351700000000, 0.0019050000000000 ] - [ 0.0011487900000000, -0.0019487400000000, 0.0011042300000000 ] - [ 0.0001527900000000, -0.0031204500000000, 0.0013448000000000 ] - [ 0.0016730300000000, -0.0024994500000000, 0.0021441900000000 ] - [ 0.0011817200000000, -0.0017338300000000, 0.0019413000000000 ] - [ -0.0011569800000000, -0.0017281800000000, -0.0018460400000000 ] - [ -0.0011452600000000, -0.0016388800000000, -0.0018385900000000 ] - [ -0.0011442900000000, -0.0017293100000000, -0.0018789800000000 ] - [ -0.0011645800000000, -0.0016389300000000, -0.0018467100000000 ] - [ -0.0038920600000000, 0.0106354400000000, 0.0023282300000000 ] - [ 0.0010376900000000, -0.0005336100000000, -0.0010594700000000 ] - [ 0.0004992800000000, -0.0002100000000000, -0.0006821400000000 ] - [ 0.0006074200000000, -0.0001344400000000, -0.0013930800000000 ] - [ -0.0006745000000000, -0.0004737400000000, 0.0015643000000000 ] - [ -0.0006432100000000, -0.0005046000000000, 0.0015245400000000 ] - [ -0.0006615600000000, -0.0005028200000000, 0.0015306000000000 ] - [ -0.0006638800000000, -0.0004957400000000, 0.0015639400000000 ] - [ -0.0006467000000000, 0.0005646700000000, 0.0016416500000000 ] - [ -0.0008313700000000, 0.0006601400000000, 0.0015092800000000 ] - [ -0.0008564400000000, 0.0009986400000000, 0.0017867700000000 ] - [ -0.0007276700000000, 0.0006163400000000, 0.0017345000000000 ] - [ 0.0005101800000000, 0.0014021100000000, -0.0009152700000000 ] - [ 0.0006696100000000, 0.0005428200000000, -0.0015490400000000 ] - [ 0.0007040100000000, 0.0005936800000000, -0.0015503600000000 ] - [ 0.0007284400000000, 0.0006161800000000, -0.0016991300000000 ] - [ -0.0206365300000000, 0.0243200500000000, -0.0084328700000000 ] - [ -0.0026168700000000, -0.0005886100000000, 0.0033066400000000 ] - [ -0.0023120500000000, -0.0007060900000000, 0.0033734200000000 ] - [ -0.0025445600000000, -0.0008257400000000, 0.0039304000000000 ] - [ 0.0026724500000000, -0.0006946600000000, -0.0035019800000000 ] - [ 0.0026550200000000, -0.0007006500000000, -0.0034894400000000 ] - [ 0.0026526000000000, -0.0006836100000000, -0.0034937900000000 ] - [ 0.0026715800000000, -0.0007055300000000, -0.0034998100000000 ] - [ 0.0026605400000000, 0.0007908500000000, -0.0034966500000000 ] - [ 0.0028965400000000, 0.0009609300000000, -0.0033076500000000 ] - [ 0.0024467200000000, 0.0020017800000000, -0.0028414400000000 ] - [ 0.0026898100000000, 0.0006116600000000, -0.0034229500000000 ] - [ -0.0026378200000000, 0.0004981800000000, 0.0036077100000000 ] - [ -0.0027127300000000, 0.0006533300000000, 0.0035328900000000 ] - [ -0.0026058400000000, 0.0007312000000000, 0.0033831500000000 ] - [ -0.0027443500000000, 0.0006488400000000, 0.0034168800000000 ] - [ 0.0033619700000000, 0.0027888500000000, -0.0015900100000000 ] - [ 0.0243826000000000, 0.0281659100000000, 0.0038948200000000 ] - [ 0.0042755600000000, 0.0029518500000000, -0.0019839100000000 ] - [ 0.0039865900000000, 0.0029908000000000, -0.0021337500000000 ] - [ -0.0041727800000000, 0.0029094400000000, 0.0018335300000000 ] - [ -0.0041737800000000, 0.0028947800000000, 0.0018272800000000 ] - [ -0.0041757600000000, 0.0028790300000000, 0.0018133900000000 ] - [ -0.0041680700000000, 0.0028885500000000, 0.0018284100000000 ] - [ -0.0037207900000000, -0.0026980200000000, 0.0019560900000000 ] - [ -0.0042752100000000, -0.0031089700000000, 0.0019833200000000 ] - [ -0.0042770600000000, -0.0028647000000000, 0.0018359600000000 ] - [ -0.0042809800000000, -0.0029140500000000, 0.0017061600000000 ] - [ 0.0042420000000000, -0.0029701900000000, -0.0018054000000000 ] - [ 0.0040369200000000, -0.0031529700000000, -0.0017775000000000 ] - [ 0.0041348100000000, -0.0029532000000000, -0.0017615800000000 ] - [ 0.0041871800000000, -0.0028792500000000, -0.0019505800000000 ] - [ 0.0031863900000000, -0.0011325000000000, -0.0009971800000000 ] - [ 0.0033234000000000, 0.0096350400000000, 0.0048639400000000 ] - [ 0.0024901300000000, -0.0014786700000000, -0.0010787100000000 ] - [ 0.0025883800000000, -0.0011529900000000, -0.0004160600000000 ] - [ -0.0030588800000000, -0.0014444700000000, 0.0011656400000000 ] - [ -0.0030509200000000, -0.0015053400000000, 0.0011081200000000 ] - [ -0.0030183900000000, -0.0015359900000000, 0.0011184400000000 ] - [ -0.0030705200000000, -0.0015024700000000, 0.0011483400000000 ] - [ -0.0029925200000000, 0.0017019100000000, 0.0013884600000000 ] - [ -0.0033227900000000, 0.0015624700000000, 0.0014123000000000 ] - [ -0.0031166400000000, 0.0016060300000000, 0.0012637000000000 ] - [ -0.0030820200000000, 0.0015941900000000, 0.0012012900000000 ] - [ 0.0031143700000000, 0.0015919100000000, -0.0011583600000000 ] - [ 0.0030588500000000, 0.0015659400000000, -0.0011837600000000 ] - [ 0.0031812400000000, 0.0016458600000000, -0.0012953900000000 ] - [ 0.0026122000000000, 0.0024227900000000, -0.0005625000000000 ] - [ 0.0030534300000000, 0.0098052600000000, -0.0049525000000000 ] - [ 0.0009094700000000, 0.0040080500000000, 0.0006110800000000 ] - [ 0.0005482000000000, 0.0019320800000000, 0.0008398500000000 ] - [ 0.0009550800000000, 0.0039748800000000, 0.0007176900000000 ] - [ -0.0008879300000000, 0.0040798000000000, -0.0006632000000000 ] - [ -0.0008874700000000, 0.0040731300000000, -0.0006546900000000 ] - [ -0.0008969800000000, 0.0040740300000000, -0.0006662600000000 ] - [ -0.0008870700000000, 0.0040788600000000, -0.0006620400000000 ] - [ -0.0007487600000000, -0.0051015200000000, 0.0001281600000000 ] - [ -0.0003815300000000, -0.0048022600000000, -0.0007011800000000 ] - [ -0.0009720200000000, -0.0041570300000000, -0.0007912400000000 ] - [ -0.0009896100000000, -0.0040911300000000, -0.0007191700000000 ] - [ 0.0008705100000000, -0.0041161200000000, 0.0006945800000000 ] - [ 0.0008665000000000, -0.0041396200000000, 0.0006984900000000 ] - [ 0.0007708700000000, -0.0041175700000000, 0.0008494800000000 ] - [ 0.0009079500000000, -0.0041525400000000, 0.0007080300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006741900000000, -0.0072572900000000, -0.0024855900000000 ] - [ -0.0016797500000000, -0.0044434200000000, -0.0002895100000000 ] - [ -0.0030974000000000, -0.0043947800000000, 0.0034057100000000 ] - [ -0.0010341000000000, -0.0045560700000000, -0.0001546000000000 ] - [ 0.0012168000000000, -0.0044422500000000, 0.0005770000000000 ] - [ 0.0012067100000000, -0.0044663200000000, 0.0006069300000000 ] - [ 0.0011911100000000, -0.0044477300000000, 0.0005821900000000 ] - [ 0.0012249100000000, -0.0044397600000000, 0.0005683700000000 ] - [ 0.0011911100000000, 0.0034828800000000, 0.0008387800000000 ] - [ 0.0013983400000000, 0.0042616500000000, 0.0005603600000000 ] - [ 0.0011603100000000, 0.0044817600000000, 0.0006555400000000 ] - [ 0.0010919500000000, 0.0045806100000000, 0.0010096600000000 ] - [ -0.0011574600000000, 0.0043175100000000, -0.0007308300000000 ] - [ -0.0012653600000000, 0.0043438000000000, -0.0004895800000000 ] - [ -0.0014175500000000, 0.0041534200000000, -0.0002494000000000 ] - [ -0.0011680000000000, 0.0043365200000000, -0.0004271000000000 ] - [ -0.0009226100000000, 0.0842065600000000, -0.0035635800000000 ] - [ -0.0011450400000000, 0.0021644000000000, -0.0019001100000000 ] - [ -0.0015539500000000, 0.0003023700000000, -0.0012599100000000 ] - [ -0.0012454900000000, 0.0020662200000000, -0.0018340300000000 ] - [ 0.0011558300000000, 0.0016207300000000, 0.0018779000000000 ] - [ 0.0011506400000000, 0.0016065500000000, 0.0018852500000000 ] - [ 0.0011350500000000, 0.0016017300000000, 0.0018779500000000 ] - [ 0.0011653100000000, 0.0016317900000000, 0.0018666200000000 ] - [ 0.0011592500000000, -0.0013304700000000, 0.0026489300000000 ] - [ 0.0021250900000000, -0.0001736000000000, 0.0024212400000000 ] - [ 0.0006440300000000, -0.0007851700000000, 0.0016348500000000 ] - [ 0.0011275800000000, -0.0015355700000000, 0.0018302400000000 ] - [ -0.0011495600000000, -0.0015354900000000, -0.0019251200000000 ] - [ -0.0011622000000000, -0.0016246400000000, -0.0019324600000000 ] - [ -0.0011630700000000, -0.0015366000000000, -0.0018899000000000 ] - [ -0.0011420400000000, -0.0016246800000000, -0.0019238400000000 ] - [ 0.0054303100000000, -0.0117693700000000, -0.0054752800000000 ] - [ 0.0003525400000000, -0.0004168400000000, -0.0020457100000000 ] - [ 0.0008795500000000, -0.0007441300000000, -0.0024298900000000 ] - [ 0.0007592400000000, -0.0008218800000000, -0.0017214000000000 ] - [ -0.0006971100000000, -0.0004838900000000, 0.0015475700000000 ] - [ -0.0007283300000000, -0.0004541700000000, 0.0015860300000000 ] - [ -0.0007101300000000, -0.0004549400000000, 0.0015812300000000 ] - [ -0.0007077300000000, -0.0004624700000000, 0.0015473700000000 ] - [ -0.0007266200000000, 0.0003939200000000, 0.0014735100000000 ] - [ -0.0005430400000000, 0.0002985300000000, 0.0016060400000000 ] - [ -0.0005254100000000, -0.0000253700000000, 0.0013401500000000 ] - [ -0.0006469800000000, 0.0003461800000000, 0.0013839500000000 ] - [ 0.0008559600000000, -0.0004453500000000, -0.0022060600000000 ] - [ 0.0007097000000000, 0.0004174200000000, -0.0015609600000000 ] - [ 0.0006709600000000, 0.0003674400000000, -0.0015671200000000 ] - [ 0.0006455300000000, 0.0003409900000000, -0.0014128400000000 ] - [ 0.0158632400000000, -0.0259647200000000, 0.0159654000000000 ] - [ -0.0027126200000000, -0.0008158600000000, 0.0036811800000000 ] - [ -0.0030279000000000, -0.0007018500000000, 0.0036130000000000 ] - [ -0.0027776500000000, -0.0005872500000000, 0.0030568700000000 ] - [ 0.0026558100000000, -0.0007130800000000, -0.0034784400000000 ] - [ 0.0026728000000000, -0.0007075000000000, -0.0034910800000000 ] - [ 0.0026758800000000, -0.0007238200000000, -0.0034865100000000 ] - [ 0.0026562700000000, -0.0007029900000000, -0.0034802200000000 ] - [ 0.0026621800000000, 0.0006101300000000, -0.0034816600000000 ] - [ 0.0024416700000000, 0.0004475600000000, -0.0036714400000000 ] - [ 0.0028895300000000, -0.0005779600000000, -0.0041319100000000 ] - [ 0.0026387900000000, 0.0007946000000000, -0.0035542300000000 ] - [ -0.0026908600000000, 0.0009123400000000, 0.0033697500000000 ] - [ -0.0026146400000000, 0.0007546100000000, 0.0034478000000000 ] - [ -0.0027232700000000, 0.0006753400000000, 0.0035976800000000 ] - [ -0.0025828400000000, 0.0007586100000000, 0.0035650900000000 ] - [ 0.0049587700000000, 0.0030087900000000, -0.0020716200000000 ] - [ -0.0167995600000000, -0.0225616400000000, -0.0076017800000000 ] - [ 0.0040537500000000, 0.0028493700000000, -0.0016741800000000 ] - [ 0.0043475000000000, 0.0028101500000000, -0.0015105800000000 ] - [ -0.0041611600000000, 0.0028911300000000, 0.0018285500000000 ] - [ -0.0041604200000000, 0.0029050200000000, 0.0018346800000000 ] - [ -0.0041581800000000, 0.0029209200000000, 0.0018485600000000 ] - [ -0.0041661400000000, 0.0029111200000000, 0.0018337100000000 ] - [ -0.0045893400000000, -0.0031163400000000, 0.0017252200000000 ] - [ -0.0040630100000000, -0.0026943000000000, 0.0016835200000000 ] - [ -0.0040599100000000, -0.0029359500000000, 0.0018273100000000 ] - [ -0.0040569300000000, -0.0028841200000000, 0.0019535900000000 ] - [ 0.0040887900000000, -0.0028313500000000, -0.0018565900000000 ] - [ 0.0042980300000000, -0.0026454400000000, -0.0018859900000000 ] - [ 0.0041974000000000, -0.0028477500000000, -0.0019008500000000 ] - [ 0.0041463400000000, -0.0029228500000000, -0.0017110500000000 ] - [ 0.0029605300000000, -0.0018663600000000, -0.0013317500000000 ] - [ 0.0027364900000000, -0.0128049800000000, -0.0073440700000000 ] - [ 0.0036344900000000, -0.0015105000000000, -0.0012594900000000 ] - [ 0.0035486800000000, -0.0018435000000000, -0.0019212200000000 ] - [ -0.0030817100000000, -0.0015540600000000, 0.0011656900000000 ] - [ -0.0030902100000000, -0.0014952300000000, 0.0012226300000000 ] - [ -0.0031216300000000, -0.0014649000000000, 0.0012119900000000 ] - [ -0.0030706900000000, -0.0014978400000000, 0.0011831500000000 ] - [ -0.0031469500000000, 0.0013010500000000, 0.0009472900000000 ] - [ -0.0028243300000000, 0.0014390100000000, 0.0009269700000000 ] - [ -0.0030266300000000, 0.0013967600000000, 0.0010727800000000 ] - [ -0.0030590300000000, 0.0014077400000000, 0.0011345200000000 ] - [ 0.0030219800000000, 0.0014097600000000, -0.0011779500000000 ] - [ 0.0030857400000000, 0.0014364900000000, -0.0011540800000000 ] - [ 0.0029596800000000, 0.0013537900000000, -0.0010378800000000 ] - [ 0.0035405100000000, 0.0005779600000000, -0.0017705600000000 ] - [ -0.0014106300000000, -0.0014876100000000, 0.0066176000000000 ] - [ 0.0008717500000000, 0.0041906200000000, 0.0007320400000000 ] - [ 0.0012530600000000, 0.0062661100000000, 0.0004692100000000 ] - [ 0.0008222600000000, 0.0042230300000000, 0.0006235900000000 ] - [ -0.0008914500000000, 0.0041148000000000, -0.0006784600000000 ] - [ -0.0008911500000000, 0.0041209000000000, -0.0006869000000000 ] - [ -0.0008821800000000, 0.0041206000000000, -0.0006761400000000 ] - [ -0.0008913100000000, 0.0041158400000000, -0.0006798300000000 ] - [ -0.0010430800000000, -0.0031110600000000, -0.0014637700000000 ] - [ -0.0013920900000000, -0.0033958900000000, -0.0006424300000000 ] - [ -0.0008098800000000, -0.0040404400000000, -0.0005568000000000 ] - [ -0.0007903100000000, -0.0041039600000000, -0.0006246700000000 ] - [ 0.0009079200000000, -0.0040811100000000, 0.0006490500000000 ] - [ 0.0009130800000000, -0.0040573600000000, 0.0006433800000000 ] - [ 0.0010090800000000, -0.0040807500000000, 0.0004904200000000 ] - [ 0.0008709500000000, -0.0040446100000000, 0.0006333700000000 ]- atom: 17 displacement: [ -0.0041669031244200, 0.0000000000000000, 0.0090904850449081 ] forces: - [ -0.0027523000000000, 0.0185743800000000, 0.0034967500000000 ] - [ -0.0011258100000000, -0.0047208000000000, 0.0001177600000000 ] - [ -0.0018050900000000, -0.0062212200000000, 0.0007603600000000 ] - [ -0.0017024600000000, -0.0047655100000000, -0.0001952300000000 ] - [ 0.0011927400000000, -0.0044566800000000, 0.0006203100000000 ] - [ 0.0012006300000000, -0.0044138000000000, 0.0005656600000000 ] - [ 0.0012207900000000, -0.0044105500000000, 0.0005329600000000 ] - [ 0.0011945700000000, -0.0044289500000000, 0.0005590200000000 ] - [ 0.0016025900000000, 0.0040938800000000, 0.0005701100000000 ] - [ 0.0010942100000000, 0.0046841500000000, 0.0007231900000000 ] - [ 0.0011243600000000, 0.0044080600000000, 0.0008858600000000 ] - [ 0.0011573200000000, 0.0041055900000000, 0.0002675900000000 ] - [ -0.0012373800000000, 0.0043602100000000, -0.0004774800000000 ] - [ -0.0012372200000000, 0.0044309900000000, -0.0005912300000000 ] - [ -0.0010324000000000, 0.0044066900000000, -0.0008629800000000 ] - [ -0.0011452700000000, 0.0044303800000000, -0.0005983200000000 ] - [ 0.0441767800000000, 0.0030241400000000, -0.1033611800000000 ] - [ -0.0012056000000000, 0.0016493600000000, -0.0017900100000000 ] - [ -0.0039532100000000, 0.0009113000000000, 0.0043980500000000 ] - [ -0.0011834700000000, 0.0015479200000000, -0.0017251900000000 ] - [ 0.0011385800000000, 0.0016250600000000, 0.0018892800000000 ] - [ 0.0011622300000000, 0.0016336500000000, 0.0018909300000000 ] - [ 0.0011643800000000, 0.0016334900000000, 0.0018860100000000 ] - [ 0.0011361300000000, 0.0016110200000000, 0.0018744600000000 ] - [ 0.0007024500000000, -0.0023317600000000, 0.0015102200000000 ] - [ 0.0012511200000000, -0.0017081200000000, 0.0017123800000000 ] - [ 0.0013542800000000, -0.0016161400000000, 0.0024416200000000 ] - [ 0.0009492800000000, -0.0015947400000000, 0.0021879700000000 ] - [ -0.0011508500000000, -0.0016337800000000, -0.0018773600000000 ] - [ -0.0011586700000000, -0.0016728500000000, -0.0018945000000000 ] - [ -0.0011538500000000, -0.0016687200000000, -0.0018798900000000 ] - [ -0.0011231800000000, -0.0016721000000000, -0.0018783500000000 ] - [ -0.0012293900000000, -0.0019247900000000, 0.0007981200000000 ] - [ -0.0001687500000000, -0.0006649000000000, -0.0026100400000000 ] - [ 0.0013024600000000, -0.0002149300000000, -0.0020176200000000 ] - [ 0.0011493300000000, -0.0005701500000000, -0.0014084000000000 ] - [ -0.0007017800000000, -0.0004560500000000, 0.0015861900000000 ] - [ -0.0007062700000000, -0.0004688600000000, 0.0015678700000000 ] - [ -0.0006763100000000, -0.0004952000000000, 0.0015212400000000 ] - [ -0.0006936200000000, -0.0004631900000000, 0.0015630300000000 ] - [ -0.0005982300000000, 0.0003293500000000, 0.0015046200000000 ] - [ -0.0004774600000000, 0.0004043900000000, 0.0017134600000000 ] - [ -0.0007928600000000, 0.0005125600000000, 0.0016545600000000 ] - [ -0.0007058100000000, 0.0005749300000000, 0.0015059700000000 ] - [ 0.0005122700000000, 0.0011113500000000, -0.0009070600000000 ] - [ 0.0006195900000000, 0.0005197600000000, -0.0016093600000000 ] - [ 0.0007685900000000, 0.0005383900000000, -0.0018541500000000 ] - [ 0.0007052100000000, 0.0004959600000000, -0.0016178200000000 ] - [ 0.0078041300000000, -0.0104928200000000, 0.0206102800000000 ] - [ -0.0024262800000000, -0.0008188700000000, 0.0033916800000000 ] - [ -0.0034476500000000, -0.0006337600000000, 0.0040891600000000 ] - [ -0.0029911500000000, -0.0003340500000000, 0.0029558700000000 ] - [ 0.0026705300000000, -0.0007187800000000, -0.0034828100000000 ] - [ 0.0026559000000000, -0.0007113900000000, -0.0034872100000000 ] - [ 0.0026456800000000, -0.0006880300000000, -0.0034891400000000 ] - [ 0.0026622900000000, -0.0006985100000000, -0.0034925000000000 ] - [ 0.0026334000000000, 0.0007738500000000, -0.0033639400000000 ] - [ 0.0027090700000000, 0.0005723200000000, -0.0034640100000000 ] - [ 0.0025195800000000, 0.0014346800000000, -0.0035208700000000 ] - [ 0.0026622700000000, 0.0007339100000000, -0.0035710400000000 ] - [ -0.0026940100000000, 0.0004811300000000, 0.0036053400000000 ] - [ -0.0026482100000000, 0.0007276000000000, 0.0034981100000000 ] - [ -0.0027095800000000, 0.0007058500000000, 0.0035291300000000 ] - [ -0.0027612800000000, 0.0006691300000000, 0.0034166800000000 ] - [ 0.0048254600000000, 0.0032579700000000, -0.0019650500000000 ] - [ -0.0161250500000000, -0.0071669300000000, 0.0015341600000000 ] - [ 0.0040961000000000, 0.0027910700000000, -0.0020048600000000 ] - [ 0.0041093300000000, 0.0033119400000000, -0.0005662700000000 ] - [ -0.0041648100000000, 0.0029011400000000, 0.0018318600000000 ] - [ -0.0041641100000000, 0.0028934200000000, 0.0018430400000000 ] - [ -0.0041672000000000, 0.0029093400000000, 0.0018206600000000 ] - [ -0.0041587800000000, 0.0029123200000000, 0.0018348500000000 ] - [ -0.0033246900000000, -0.0043462500000000, 0.0027719700000000 ] - [ -0.0045414900000000, -0.0026478700000000, 0.0021846800000000 ] - [ -0.0041458900000000, -0.0028417600000000, 0.0019193700000000 ] - [ -0.0041156300000000, -0.0029397500000000, 0.0015453000000000 ] - [ 0.0042767100000000, -0.0029504600000000, -0.0017926400000000 ] - [ 0.0041078300000000, -0.0031148100000000, -0.0017290800000000 ] - [ 0.0041494200000000, -0.0028637900000000, -0.0018592800000000 ] - [ 0.0041759300000000, -0.0028941600000000, -0.0017759000000000 ] - [ 0.0025286000000000, -0.0016044700000000, -0.0014098700000000 ] - [ 0.0022226900000000, -0.0030669900000000, 0.0017865600000000 ] - [ 0.0044459700000000, -0.0017015000000000, -0.0008861600000000 ] - [ 0.0029899500000000, -0.0013365800000000, -0.0019059200000000 ] - [ -0.0030719400000000, -0.0014810200000000, 0.0012032600000000 ] - [ -0.0030811900000000, -0.0015012400000000, 0.0011927300000000 ] - [ -0.0030939600000000, -0.0015099200000000, 0.0011828200000000 ] - [ -0.0031019400000000, -0.0014724000000000, 0.0011952900000000 ] - [ -0.0030563900000000, 0.0014807500000000, 0.0011053300000000 ] - [ -0.0028957800000000, 0.0017863600000000, 0.0010965500000000 ] - [ -0.0031291200000000, 0.0014865900000000, 0.0011096000000000 ] - [ -0.0031083500000000, 0.0014459700000000, 0.0012067700000000 ] - [ 0.0031671800000000, 0.0015106600000000, -0.0011451200000000 ] - [ 0.0032327900000000, 0.0015463200000000, -0.0014181000000000 ] - [ 0.0031154400000000, 0.0015327100000000, -0.0012220200000000 ] - [ 0.0026698900000000, 0.0021290400000000, -0.0005993900000000 ] - [ -0.0259256500000000, 0.0034772200000000, 0.0626840400000000 ] - [ 0.0008029200000000, 0.0041219000000000, 0.0006852200000000 ] - [ 0.0008636200000000, 0.0057475800000000, 0.0003884700000000 ] - [ 0.0009239400000000, 0.0040686100000000, 0.0006889400000000 ] - [ -0.0008865400000000, 0.0041255900000000, -0.0007042700000000 ] - [ -0.0008933800000000, 0.0041052100000000, -0.0006678500000000 ] - [ -0.0008849800000000, 0.0041128800000000, -0.0006660200000000 ] - [ -0.0008892600000000, 0.0041101500000000, -0.0006751100000000 ] - [ -0.0019606700000000, -0.0040437300000000, -0.0009756600000000 ] - [ -0.0011117900000000, -0.0039568200000000, -0.0006294400000000 ] - [ -0.0009363800000000, -0.0042061200000000, -0.0006013000000000 ] - [ -0.0007168800000000, -0.0038545200000000, -0.0007711000000000 ] - [ 0.0009006300000000, -0.0040659000000000, 0.0006352500000000 ] - [ 0.0008855000000000, -0.0041039400000000, 0.0007186700000000 ] - [ 0.0008551700000000, -0.0040507300000000, 0.0007177700000000 ] - [ 0.0008595100000000, -0.0040885500000000, 0.0007131000000000 ]- atom: 17 displacement: [ 0.0041669031244200, 0.0000000000000000, -0.0090904850449081 ] forces: - [ 0.0004278600000000, -0.0276781600000000, -0.0047829800000000 ] - [ -0.0012590100000000, -0.0041027800000000, -0.0012528500000000 ] - [ -0.0005718100000000, -0.0026579900000000, -0.0019314000000000 ] - [ -0.0006886000000000, -0.0040561500000000, -0.0009476900000000 ] - [ 0.0011961600000000, -0.0043647500000000, 0.0005207600000000 ] - [ 0.0011880600000000, -0.0044083100000000, 0.0005750100000000 ] - [ 0.0011686900000000, -0.0044101800000000, 0.0006062000000000 ] - [ 0.0011943600000000, -0.0043923400000000, 0.0005810300000000 ] - [ 0.0007902300000000, 0.0047159700000000, 0.0005647500000000 ] - [ 0.0012991200000000, 0.0041405200000000, 0.0004171200000000 ] - [ 0.0012658500000000, 0.0044110100000000, 0.0002556200000000 ] - [ 0.0012313200000000, 0.0047179200000000, 0.0008840700000000 ] - [ -0.0011527000000000, 0.0044644100000000, -0.0006588900000000 ] - [ -0.0011487400000000, 0.0043914200000000, -0.0005515300000000 ] - [ -0.0013591000000000, 0.0044183200000000, -0.0002732200000000 ] - [ -0.0012435900000000, 0.0043918400000000, -0.0005447900000000 ] - [ -0.0482576100000000, 0.0005100400000000, 0.1036624600000000 ] - [ -0.0011001700000000, 0.0016150900000000, -0.0019804900000000 ] - [ 0.0016009500000000, 0.0023665800000000, -0.0080580400000000 ] - [ -0.0011243600000000, 0.0017180200000000, -0.0020468800000000 ] - [ 0.0011690600000000, 0.0016409200000000, 0.0018817100000000 ] - [ 0.0011449500000000, 0.0016322200000000, 0.0018799800000000 ] - [ 0.0011430800000000, 0.0016324000000000, 0.0018849000000000 ] - [ 0.0011714300000000, 0.0016551800000000, 0.0018959500000000 ] - [ 0.0015992700000000, -0.0009318100000000, 0.0022754900000000 ] - [ 0.0010746600000000, -0.0015511600000000, 0.0020650700000000 ] - [ 0.0009574900000000, -0.0016503700000000, 0.0013340300000000 ] - [ 0.0013594900000000, -0.0016731200000000, 0.0015806400000000 ] - [ -0.0011565300000000, -0.0016314800000000, -0.0018933400000000 ] - [ -0.0011482500000000, -0.0015931600000000, -0.0018758900000000 ] - [ -0.0011529500000000, -0.0015935100000000, -0.0018928900000000 ] - [ -0.0011848000000000, -0.0015936700000000, -0.0018927700000000 ] - [ 0.0025397000000000, 0.0010593800000000, -0.0039255900000000 ] - [ 0.0015320500000000, -0.0002915200000000, -0.0005035600000000 ] - [ 0.0000778800000000, -0.0007326200000000, -0.0010881200000000 ] - [ 0.0002270400000000, -0.0003866200000000, -0.0017001800000000 ] - [ -0.0006718500000000, -0.0005018700000000, 0.0015260800000000 ] - [ -0.0006669800000000, -0.0004889100000000, 0.0015448600000000 ] - [ -0.0006970900000000, -0.0004628600000000, 0.0015897100000000 ] - [ -0.0006795600000000, -0.0004946300000000, 0.0015497700000000 ] - [ -0.0007743400000000, 0.0006291900000000, 0.0016080000000000 ] - [ -0.0008938000000000, 0.0005522300000000, 0.0013983200000000 ] - [ -0.0005891700000000, 0.0004403700000000, 0.0014594700000000 ] - [ -0.0006683700000000, 0.0003819400000000, 0.0016016900000000 ] - [ 0.0008679500000000, -0.0001600500000000, -0.0022115300000000 ] - [ 0.0007532900000000, 0.0004390100000000, -0.0015015700000000 ] - [ 0.0006006400000000, 0.0004185500000000, -0.0012554900000000 ] - [ 0.0006677000000000, 0.0004630500000000, -0.0014955600000000 ] - [ -0.0130670700000000, 0.0091011700000000, -0.0137497600000000 ] - [ -0.0029028900000000, -0.0005892100000000, 0.0035862100000000 ] - [ -0.0018668900000000, -0.0007794400000000, 0.0029017500000000 ] - [ -0.0023391600000000, -0.0010741500000000, 0.0040260300000000 ] - [ 0.0026572900000000, -0.0006890100000000, -0.0034977100000000 ] - [ 0.0026727100000000, -0.0006962200000000, -0.0034929400000000 ] - [ 0.0026827300000000, -0.0007195200000000, -0.0034910600000000 ] - [ 0.0026663400000000, -0.0007091300000000, -0.0034878300000000 ] - [ 0.0026909700000000, 0.0006288800000000, -0.0036166600000000 ] - [ 0.0026144600000000, 0.0008332900000000, -0.0035185200000000 ] - [ 0.0028206000000000, -0.0000191000000000, -0.0034731000000000 ] - [ 0.0026658200000000, 0.0006735600000000, -0.0034105800000000 ] - [ -0.0026342300000000, 0.0009286300000000, 0.0033735100000000 ] - [ -0.0026800800000000, 0.0006795800000000, 0.0034831600000000 ] - [ -0.0026165900000000, 0.0007027000000000, 0.0034519200000000 ] - [ -0.0025656000000000, 0.0007382900000000, 0.0035656300000000 ] - [ 0.0035068000000000, 0.0025438900000000, -0.0016931400000000 ] - [ 0.0244952200000000, 0.0129668200000000, -0.0053219500000000 ] - [ 0.0042388300000000, 0.0030093400000000, -0.0016570700000000 ] - [ 0.0042115500000000, 0.0024829900000000, -0.0031060700000000 ] - [ -0.0041691800000000, 0.0028989300000000, 0.0018299600000000 ] - [ -0.0041696300000000, 0.0029068400000000, 0.0018190100000000 ] - [ -0.0041671400000000, 0.0028913200000000, 0.0018417000000000 ] - [ -0.0041744700000000, 0.0028887900000000, 0.0018268700000000 ] - [ -0.0050333800000000, -0.0014198700000000, 0.0008834300000000 ] - [ -0.0037844800000000, -0.0031476400000000, 0.0014732500000000 ] - [ -0.0041888100000000, -0.0029590600000000, 0.0017433000000000 ] - [ -0.0042161200000000, -0.0028608000000000, 0.0021131000000000 ] - [ 0.0040547600000000, -0.0028502300000000, -0.0018695300000000 ] - [ 0.0042262900000000, -0.0026833500000000, -0.0019344200000000 ] - [ 0.0041829900000000, -0.0029376800000000, -0.0018019000000000 ] - [ 0.0041558400000000, -0.0029062400000000, -0.0018870800000000 ] - [ 0.0036080100000000, -0.0013954800000000, -0.0009254400000000 ] - [ 0.0039751700000000, 0.0001626100000000, -0.0040843500000000 ] - [ 0.0016965300000000, -0.0012953200000000, -0.0014418400000000 ] - [ 0.0031418700000000, -0.0016528300000000, -0.0004295900000000 ] - [ -0.0030699100000000, -0.0015196300000000, 0.0011295900000000 ] - [ -0.0030604800000000, -0.0015002500000000, 0.0011401100000000 ] - [ -0.0030484700000000, -0.0014898500000000, 0.0011508400000000 ] - [ -0.0030397800000000, -0.0015273500000000, 0.0011379800000000 ] - [ -0.0030893000000000, 0.0015220000000000, 0.0012229600000000 ] - [ -0.0032440900000000, 0.0012130600000000, 0.0012334800000000 ] - [ -0.0030131000000000, 0.0015125300000000, 0.0012236400000000 ] - [ -0.0030338200000000, 0.0015539300000000, 0.0011277400000000 ] - [ 0.0029737500000000, 0.0014913900000000, -0.0011864600000000 ] - [ 0.0029092600000000, 0.0014529600000000, -0.0009098700000000 ] - [ 0.0030268700000000, 0.0014680300000000, -0.0011111100000000 ] - [ 0.0034726500000000, 0.0008630400000000, -0.0017440700000000 ] - [ 0.0293444900000000, 0.0045011200000000, -0.0651010600000000 ] - [ 0.0009752200000000, 0.0040732200000000, 0.0006573600000000 ] - [ 0.0009121000000000, 0.0024744900000000, 0.0009352600000000 ] - [ 0.0008546200000000, 0.0041258800000000, 0.0006546900000000 ] - [ -0.0008925200000000, 0.0040699300000000, -0.0006382300000000 ] - [ -0.0008852900000000, 0.0040902100000000, -0.0006750900000000 ] - [ -0.0008936400000000, 0.0040824900000000, -0.0006764500000000 ] - [ -0.0008899800000000, 0.0040858400000000, -0.0006670100000000 ] - [ 0.0001982600000000, -0.0041368100000000, -0.0003677200000000 ] - [ -0.0006662200000000, -0.0042458400000000, -0.0007124100000000 ] - [ -0.0008435000000000, -0.0039920100000000, -0.0007412700000000 ] - [ -0.0010613000000000, -0.0043441700000000, -0.0005694600000000 ] - [ 0.0008795800000000, -0.0041286300000000, 0.0007035900000000 ] - [ 0.0008925200000000, -0.0040919200000000, 0.0006240000000000 ] - [ 0.0009244000000000, -0.0041472100000000, 0.0006231900000000 ] - [ 0.0009197300000000, -0.0041073200000000, 0.0006300300000000 ]- atom: 33 displacement: [ 0.0099957998660507, 0.0000000000000000, 0.0002898017216333 ] forces: - [ 0.0211920400000000, -0.0174878800000000, 0.0186251800000000 ] - [ -0.0013189400000000, -0.0047017700000000, -0.0007529800000000 ] - [ -0.0011014500000000, -0.0048995500000000, -0.0008225200000000 ] - [ -0.0014945100000000, -0.0042943700000000, -0.0006940100000000 ] - [ 0.0012360500000000, -0.0044391700000000, 0.0005663500000000 ] - [ 0.0011921600000000, -0.0044415500000000, 0.0005565500000000 ] - [ 0.0011951500000000, -0.0044476300000000, 0.0005731500000000 ] - [ 0.0012016900000000, -0.0044569200000000, 0.0005597600000000 ] - [ 0.0012784200000000, 0.0043060500000000, 0.0004662900000000 ] - [ 0.0011801800000000, 0.0042970900000000, 0.0005173400000000 ] - [ 0.0011932100000000, 0.0045496900000000, 0.0006014300000000 ] - [ 0.0011865900000000, 0.0044366800000000, 0.0005175400000000 ] - [ -0.0004167000000000, 0.0053941000000000, 0.0002047900000000 ] - [ -0.0004212400000000, 0.0042649300000000, -0.0006404800000000 ] - [ -0.0019044400000000, 0.0045912100000000, -0.0013355500000000 ] - [ -0.0012897300000000, 0.0044697300000000, -0.0006757600000000 ] - [ 0.0016832300000000, -0.0028812000000000, -0.0025578600000000 ] - [ 0.0008085300000000, 0.0020010700000000, -0.0019671900000000 ] - [ -0.0009224300000000, 0.0014746200000000, -0.0011219600000000 ] - [ -0.0015821200000000, 0.0015652800000000, -0.0015709000000000 ] - [ 0.0011660900000000, 0.0016215300000000, 0.0018755700000000 ] - [ 0.0011582400000000, 0.0015913400000000, 0.0018665400000000 ] - [ 0.0011714900000000, 0.0016095000000000, 0.0019040300000000 ] - [ 0.0011550300000000, 0.0016110600000000, 0.0018782500000000 ] - [ 0.0011235000000000, -0.0015900000000000, 0.0019666600000000 ] - [ 0.0009176400000000, -0.0017793200000000, 0.0020126300000000 ] - [ 0.0014079400000000, -0.0017941800000000, 0.0018909500000000 ] - [ 0.0011647300000000, -0.0016685300000000, 0.0018678000000000 ] - [ -0.0009444500000000, -0.0016490900000000, -0.0017072700000000 ] - [ -0.0011554700000000, -0.0016701800000000, -0.0018671600000000 ] - [ -0.0006974200000000, -0.0014747300000000, -0.0018536700000000 ] - [ -0.0011154500000000, -0.0016144400000000, -0.0019429700000000 ] - [ -0.0511808800000000, 0.0281212800000000, -0.0225394600000000 ] - [ 0.0002014700000000, -0.0006141900000000, -0.0012914300000000 ] - [ 0.0004535800000000, -0.0003337100000000, -0.0013542000000000 ] - [ 0.0010553500000000, -0.0005749500000000, -0.0015498900000000 ] - [ -0.0007226300000000, -0.0004696800000000, 0.0015872800000000 ] - [ -0.0007029800000000, -0.0004582000000000, 0.0015871300000000 ] - [ -0.0007072300000000, -0.0004295800000000, 0.0015865300000000 ] - [ -0.0006974300000000, -0.0004649700000000, 0.0015894500000000 ] - [ -0.0006431600000000, 0.0005365200000000, 0.0015090900000000 ] - [ -0.0006280900000000, 0.0004796000000000, 0.0015324600000000 ] - [ -0.0007401400000000, 0.0005484000000000, 0.0016635900000000 ] - [ -0.0006220900000000, 0.0005286500000000, 0.0015656300000000 ] - [ 0.0014286900000000, 0.0008835100000000, -0.0003043000000000 ] - [ 0.0006231800000000, 0.0003368400000000, -0.0016803300000000 ] - [ 0.0014834900000000, 0.0008549100000000, -0.0024378300000000 ] - [ 0.0006223900000000, 0.0005752700000000, -0.0016319800000000 ] - [ 0.0073137900000000, -0.0160585200000000, -0.0057845900000000 ] - [ -0.0020697000000000, -0.0003935300000000, 0.0033880400000000 ] - [ -0.0029604600000000, -0.0004710100000000, 0.0034542600000000 ] - [ -0.0028492400000000, -0.0001774900000000, 0.0028135400000000 ] - [ 0.0026417200000000, -0.0006869800000000, -0.0034685800000000 ] - [ 0.0026599500000000, -0.0007085000000000, -0.0035011800000000 ] - [ 0.0026757100000000, -0.0007416200000000, -0.0034448100000000 ] - [ 0.0026691500000000, -0.0007080200000000, -0.0035016700000000 ] - [ 0.0026319500000000, 0.0007320400000000, -0.0035004200000000 ] - [ 0.0027059100000000, 0.0007586700000000, -0.0035109400000000 ] - [ 0.0028824300000000, 0.0006027200000000, -0.0035468100000000 ] - [ 0.0026002900000000, 0.0005508000000000, -0.0035480700000000 ] - [ -0.0028991300000000, 0.0001071000000000, 0.0033328900000000 ] - [ -0.0026339600000000, 0.0007574900000000, 0.0034958800000000 ] - [ -0.0031635000000000, 0.0006430600000000, 0.0035777500000000 ] - [ -0.0026163900000000, 0.0006909500000000, 0.0035204400000000 ] - [ 0.0042084600000000, 0.0038676500000000, -0.0012675300000000 ] - [ 0.0017672400000000, 0.0037813400000000, -0.0013188100000000 ] - [ 0.0045586100000000, 0.0030864600000000, -0.0013092000000000 ] - [ 0.0043976500000000, 0.0030839200000000, -0.0019162500000000 ] - [ -0.0041689300000000, 0.0028876000000000, 0.0018029800000000 ] - [ -0.0041641000000000, 0.0029141900000000, 0.0018379000000000 ] - [ -0.0041668000000000, 0.0029122400000000, 0.0018134000000000 ] - [ -0.0041904500000000, 0.0028948400000000, 0.0018412300000000 ] - [ -0.0039334200000000, -0.0029696000000000, 0.0020000900000000 ] - [ -0.0042050200000000, -0.0028934300000000, 0.0018514000000000 ] - [ -0.0041570500000000, -0.0028565700000000, 0.0018409400000000 ] - [ -0.0043866600000000, -0.0029505200000000, 0.0018525900000000 ] - [ 0.0042696100000000, -0.0029018600000000, -0.0018406000000000 ] - [ 0.0040705200000000, -0.0027817000000000, -0.0019846100000000 ] - [ 0.0038030600000000, -0.0031137300000000, -0.0016569800000000 ] - [ 0.0042260600000000, -0.0025020400000000, -0.0019666700000000 ] - [ 0.0038504400000000, -0.0014831500000000, -0.0008666300000000 ] - [ 0.0151582200000000, -0.0002474500000000, 0.0068341300000000 ] - [ 0.0033280300000000, -0.0011158100000000, -0.0009318200000000 ] - [ 0.0030702000000000, -0.0013961100000000, -0.0005139300000000 ] - [ -0.0030650300000000, -0.0014790600000000, 0.0012123800000000 ] - [ -0.0031161300000000, -0.0014586400000000, 0.0012390900000000 ] - [ -0.0030807900000000, -0.0014984300000000, 0.0011949300000000 ] - [ -0.0030846600000000, -0.0014831300000000, 0.0012028600000000 ] - [ -0.0030180700000000, 0.0014641000000000, 0.0011479200000000 ] - [ -0.0030667900000000, 0.0015728000000000, 0.0010894900000000 ] - [ -0.0030765600000000, 0.0014745900000000, 0.0011647800000000 ] - [ -0.0031166100000000, 0.0016294600000000, 0.0012402900000000 ] - [ 0.0035034700000000, 0.0013656400000000, -0.0009436900000000 ] - [ 0.0031243900000000, 0.0012910300000000, -0.0010713500000000 ] - [ 0.0031725400000000, 0.0014960400000000, -0.0011798200000000 ] - [ 0.0030845500000000, 0.0013673300000000, -0.0010185100000000 ] - [ 0.0008833600000000, 0.0024609700000000, 0.0019469400000000 ] - [ 0.0014992700000000, 0.0049793300000000, 0.0006109600000000 ] - [ 0.0011749700000000, 0.0039070600000000, -0.0004998600000000 ] - [ 0.0011331500000000, 0.0037746800000000, 0.0008691200000000 ] - [ -0.0009108600000000, 0.0041135000000000, -0.0006769900000000 ] - [ -0.0008903500000000, 0.0041194700000000, -0.0006701000000000 ] - [ -0.0008733100000000, 0.0041344900000000, -0.0006763000000000 ] - [ -0.0009142900000000, 0.0041215000000000, -0.0006665100000000 ] - [ -0.0011776400000000, -0.0042438500000000, -0.0004088600000000 ] - [ -0.0008668500000000, -0.0040641200000000, -0.0007859900000000 ] - [ -0.0007910500000000, -0.0040218000000000, -0.0008250500000000 ] - [ -0.0008872300000000, -0.0040771300000000, -0.0006802400000000 ] - [ 0.0010499300000000, -0.0038185000000000, 0.0003430400000000 ] - [ 0.0008735000000000, -0.0041660500000000, 0.0006288000000000 ] - [ 0.0010978000000000, -0.0040349100000000, 0.0008564800000000 ] - [ 0.0009440300000000, -0.0040528900000000, 0.0007065300000000 ]- atom: 33 displacement: [ -0.0099957998660507, 0.0000000000000000, -0.0002898017216333 ] forces: - [ -0.0238503800000000, 0.0090004200000000, -0.0206211900000000 ] - [ -0.0010571100000000, -0.0041268900000000, -0.0003934900000000 ] - [ -0.0012906000000000, -0.0039247800000000, -0.0003112600000000 ] - [ -0.0008971400000000, -0.0045259900000000, -0.0004484900000000 ] - [ 0.0011520900000000, -0.0043816200000000, 0.0005741400000000 ] - [ 0.0011960400000000, -0.0043798500000000, 0.0005836700000000 ] - [ 0.0011932500000000, -0.0043739600000000, 0.0005670600000000 ] - [ 0.0011867600000000, -0.0043644400000000, 0.0005805400000000 ] - [ 0.0011100600000000, 0.0045156600000000, 0.0006738700000000 ] - [ 0.0012080900000000, 0.0045217000000000, 0.0006221100000000 ] - [ 0.0011938800000000, 0.0042721200000000, 0.0005391300000000 ] - [ 0.0012016000000000, 0.0043855100000000, 0.0006238100000000 ] - [ -0.0019750500000000, 0.0034084100000000, -0.0013346300000000 ] - [ -0.0019570200000000, 0.0045518900000000, -0.0004968800000000 ] - [ -0.0004781800000000, 0.0042307600000000, 0.0002007900000000 ] - [ -0.0010985900000000, 0.0043515000000000, -0.0004632700000000 ] - [ -0.0040068500000000, 0.0062098300000000, -0.0011723400000000 ] - [ -0.0030552700000000, 0.0012871900000000, -0.0018005800000000 ] - [ -0.0013878500000000, 0.0018036500000000, -0.0026522800000000 ] - [ -0.0007303800000000, 0.0017073300000000, -0.0022041700000000 ] - [ 0.0011414600000000, 0.0016446600000000, 0.0018951900000000 ] - [ 0.0011484200000000, 0.0016747000000000, 0.0019043200000000 ] - [ 0.0011356500000000, 0.0016567100000000, 0.0018670200000000 ] - [ 0.0011523900000000, 0.0016553400000000, 0.0018920300000000 ] - [ 0.0011851500000000, -0.0016749800000000, 0.0018043200000000 ] - [ 0.0013874500000000, -0.0014884600000000, 0.0017603000000000 ] - [ 0.0008998700000000, -0.0014765600000000, 0.0018758100000000 ] - [ 0.0011426500000000, -0.0015983800000000, 0.0019019900000000 ] - [ -0.0013577500000000, -0.0016155900000000, -0.0020624100000000 ] - [ -0.0011505500000000, -0.0015956300000000, -0.0019021500000000 ] - [ -0.0016038500000000, -0.0017827900000000, -0.0019199200000000 ] - [ -0.0011902200000000, -0.0016539100000000, -0.0018267800000000 ] - [ 0.0527507400000000, -0.0295261200000000, 0.0204182800000000 ] - [ 0.0011677200000000, -0.0003411000000000, -0.0018158300000000 ] - [ 0.0009209000000000, -0.0006260400000000, -0.0017626300000000 ] - [ 0.0003193400000000, -0.0003851500000000, -0.0015585000000000 ] - [ -0.0006506800000000, -0.0004882500000000, 0.0015252200000000 ] - [ -0.0006700100000000, -0.0004995600000000, 0.0015257600000000 ] - [ -0.0006660500000000, -0.0005276700000000, 0.0015253300000000 ] - [ -0.0006756000000000, -0.0004934400000000, 0.0015231500000000 ] - [ -0.0007296600000000, 0.0004212900000000, 0.0016021200000000 ] - [ -0.0007446600000000, 0.0004782900000000, 0.0015802700000000 ] - [ -0.0006343200000000, 0.0004106300000000, 0.0014505500000000 ] - [ -0.0007509500000000, 0.0004295400000000, 0.0015470700000000 ] - [ -0.0000501900000000, 0.0000726900000000, -0.0028141500000000 ] - [ 0.0007503200000000, 0.0006251200000000, -0.0014320000000000 ] - [ -0.0001197100000000, 0.0000850400000000, -0.0006546100000000 ] - [ 0.0007523500000000, 0.0003844600000000, -0.0014820100000000 ] - [ -0.0124936500000000, 0.0146906000000000, 0.0127083900000000 ] - [ -0.0032517900000000, -0.0010074600000000, 0.0035895300000000 ] - [ -0.0023808100000000, -0.0009557800000000, 0.0035413800000000 ] - [ -0.0024772700000000, -0.0012423300000000, 0.0041817400000000 ] - [ 0.0026861700000000, -0.0007209700000000, -0.0035118300000000 ] - [ 0.0026682200000000, -0.0006995000000000, -0.0034794300000000 ] - [ 0.0026524300000000, -0.0006677200000000, -0.0035355300000000 ] - [ 0.0026590000000000, -0.0006999900000000, -0.0034786300000000 ] - [ 0.0026949100000000, 0.0006770200000000, -0.0034794200000000 ] - [ 0.0026228900000000, 0.0006492000000000, -0.0034695700000000 ] - [ 0.0024462100000000, 0.0008007000000000, -0.0034379100000000 ] - [ 0.0027272300000000, 0.0008534200000000, -0.0034342000000000 ] - [ -0.0024311700000000, 0.0013067900000000, 0.0036422900000000 ] - [ -0.0026944900000000, 0.0006473300000000, 0.0034814400000000 ] - [ -0.0021628100000000, 0.0007631700000000, 0.0034008900000000 ] - [ -0.0027130400000000, 0.0007159500000000, 0.0034597400000000 ] - [ 0.0041286900000000, 0.0019575400000000, -0.0023800300000000 ] - [ 0.0065810800000000, 0.0019968500000000, -0.0023656700000000 ] - [ 0.0037829500000000, 0.0027151900000000, -0.0023470900000000 ] - [ 0.0039403500000000, 0.0027001800000000, -0.0017393200000000 ] - [ -0.0041649100000000, 0.0029127100000000, 0.0018594200000000 ] - [ -0.0041693700000000, 0.0028862900000000, 0.0018241700000000 ] - [ -0.0041668400000000, 0.0028881700000000, 0.0018489900000000 ] - [ -0.0041424700000000, 0.0029054700000000, 0.0018208400000000 ] - [ -0.0043979600000000, -0.0028295600000000, 0.0016592100000000 ] - [ -0.0041293900000000, -0.0029078700000000, 0.0018108800000000 ] - [ -0.0041768900000000, -0.0029436000000000, 0.0018206000000000 ] - [ -0.0039457700000000, -0.0028501500000000, 0.0018087900000000 ] - [ 0.0040616700000000, -0.0028983600000000, -0.0018219900000000 ] - [ 0.0042597300000000, -0.0030194000000000, -0.0016782700000000 ] - [ 0.0045303000000000, -0.0026930700000000, -0.0020006100000000 ] - [ 0.0041048800000000, -0.0032971300000000, -0.0016950100000000 ] - [ 0.0023138000000000, -0.0015179800000000, -0.0014693500000000 ] - [ -0.0092227300000000, -0.0027250600000000, -0.0092963500000000 ] - [ 0.0028127400000000, -0.0018759600000000, -0.0013977500000000 ] - [ 0.0030723700000000, -0.0016046700000000, -0.0018167400000000 ] - [ -0.0030764100000000, -0.0015211800000000, 0.0011204700000000 ] - [ -0.0030253200000000, -0.0015417200000000, 0.0010932100000000 ] - [ -0.0030609200000000, -0.0015016100000000, 0.0011381500000000 ] - [ -0.0030573300000000, -0.0015171000000000, 0.0011301100000000 ] - [ -0.0031225900000000, 0.0015349100000000, 0.0011852600000000 ] - [ -0.0030760600000000, 0.0014276900000000, 0.0012432700000000 ] - [ -0.0030652300000000, 0.0015251600000000, 0.0011693400000000 ] - [ -0.0030248600000000, 0.0013708000000000, 0.0010931000000000 ] - [ 0.0026419600000000, 0.0016369700000000, -0.0013944000000000 ] - [ 0.0030122700000000, 0.0017146700000000, -0.0012639600000000 ] - [ 0.0029690800000000, 0.0015046700000000, -0.0011533300000000 ] - [ 0.0030584200000000, 0.0016353600000000, -0.0013139700000000 ] - [ 0.0009104200000000, 0.0057537800000000, -0.0006323300000000 ] - [ 0.0002868600000000, 0.0032342300000000, 0.0007321500000000 ] - [ 0.0006110700000000, 0.0042879500000000, 0.0018471100000000 ] - [ 0.0006454300000000, 0.0044217600000000, 0.0004691000000000 ] - [ -0.0008684500000000, 0.0040826900000000, -0.0006647100000000 ] - [ -0.0008886100000000, 0.0040759300000000, -0.0006723100000000 ] - [ -0.0009052700000000, 0.0040604700000000, -0.0006663000000000 ] - [ -0.0008646900000000, 0.0040743300000000, -0.0006755300000000 ] - [ -0.0006002300000000, -0.0039540700000000, -0.0009322000000000 ] - [ -0.0009117200000000, -0.0041301600000000, -0.0005580800000000 ] - [ -0.0009863900000000, -0.0041749500000000, -0.0005171900000000 ] - [ -0.0008923200000000, -0.0041180100000000, -0.0006613900000000 ] - [ 0.0007300700000000, -0.0043818100000000, 0.0009993900000000 ] - [ 0.0009072900000000, -0.0040326600000000, 0.0007131900000000 ] - [ 0.0006773600000000, -0.0041672700000000, 0.0004792100000000 ] - [ 0.0008343500000000, -0.0041440900000000, 0.0006348000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0103050300000000, 0.0089866700000000, -0.0084675100000000 ] - [ -0.0011525300000000, -0.0045156000000000, -0.0004763500000000 ] - [ -0.0018977400000000, -0.0044681000000000, 0.0000854500000000 ] - [ -0.0008958500000000, -0.0044107300000000, -0.0005688900000000 ] - [ 0.0012138500000000, -0.0044085700000000, 0.0005211000000000 ] - [ 0.0011999100000000, -0.0044444300000000, 0.0005729700000000 ] - [ 0.0011740500000000, -0.0044817000000000, 0.0005799000000000 ] - [ 0.0012274100000000, -0.0044464800000000, 0.0005741900000000 ] - [ 0.0011379400000000, 0.0046748700000000, 0.0005062300000000 ] - [ 0.0012700800000000, 0.0044572700000000, 0.0005830800000000 ] - [ 0.0011450300000000, 0.0045125300000000, 0.0004196100000000 ] - [ 0.0011787400000000, 0.0044079000000000, 0.0006770200000000 ] - [ -0.0002749400000000, 0.0051822000000000, 0.0006932800000000 ] - [ -0.0022441500000000, 0.0045677500000000, -0.0004518700000000 ] - [ 0.0000062900000000, 0.0045334600000000, 0.0009332800000000 ] - [ -0.0011827400000000, 0.0043834500000000, -0.0005323300000000 ] - [ -0.0076025100000000, 0.0129208900000000, -0.0064726700000000 ] - [ 0.0002470000000000, 0.0015706900000000, -0.0014477700000000 ] - [ -0.0004650600000000, 0.0019039400000000, -0.0012831900000000 ] - [ -0.0010112200000000, 0.0019775000000000, -0.0019190500000000 ] - [ 0.0012079100000000, 0.0016380800000000, 0.0018851500000000 ] - [ 0.0011120400000000, 0.0016079900000000, 0.0018557000000000 ] - [ 0.0011731200000000, 0.0016091100000000, 0.0019119300000000 ] - [ 0.0011626300000000, 0.0016163800000000, 0.0018720500000000 ] - [ 0.0010935800000000, -0.0015477500000000, 0.0016915600000000 ] - [ 0.0013903200000000, -0.0014522400000000, 0.0019120900000000 ] - [ 0.0012241900000000, -0.0011227800000000, 0.0019563400000000 ] - [ 0.0010203600000000, -0.0014965900000000, 0.0019311800000000 ] - [ -0.0007056000000000, -0.0015211800000000, -0.0017464800000000 ] - [ -0.0011616200000000, -0.0014970000000000, -0.0019070900000000 ] - [ -0.0002703000000000, -0.0007144400000000, -0.0021762300000000 ] - [ -0.0012051700000000, -0.0015723500000000, -0.0019533700000000 ] - [ 0.0303711200000000, -0.0706127800000000, -0.0161132900000000 ] - [ 0.0005547200000000, -0.0004799700000000, -0.0016560400000000 ] - [ 0.0008372400000000, -0.0005721900000000, -0.0016835800000000 ] - [ 0.0005984100000000, -0.0005526700000000, -0.0016757400000000 ] - [ -0.0006966700000000, -0.0004685900000000, 0.0015815500000000 ] - [ -0.0007078100000000, -0.0004710400000000, 0.0015783000000000 ] - [ -0.0007377800000000, -0.0003611900000000, 0.0016321900000000 ] - [ -0.0007011800000000, -0.0004560400000000, 0.0015664600000000 ] - [ -0.0006279400000000, 0.0005454900000000, 0.0015380600000000 ] - [ -0.0006851700000000, 0.0004556300000000, 0.0015355500000000 ] - [ -0.0006217100000000, 0.0006727600000000, 0.0016729400000000 ] - [ -0.0006369000000000, 0.0004468300000000, 0.0015568700000000 ] - [ 0.0003451300000000, -0.0002789600000000, -0.0032117200000000 ] - [ 0.0005922200000000, 0.0004543300000000, -0.0015676900000000 ] - [ 0.0002998100000000, -0.0002812100000000, -0.0020244800000000 ] - [ 0.0008241200000000, 0.0004537600000000, -0.0013640700000000 ] - [ -0.0156702900000000, 0.0365302600000000, 0.0362764700000000 ] - [ -0.0022512300000000, -0.0004644600000000, 0.0035542900000000 ] - [ -0.0030403500000000, -0.0004594900000000, 0.0034737100000000 ] - [ -0.0028328200000000, -0.0008091500000000, 0.0035070400000000 ] - [ 0.0026333000000000, -0.0006747100000000, -0.0034812000000000 ] - [ 0.0026742900000000, -0.0006826400000000, -0.0035038100000000 ] - [ 0.0027290600000000, -0.0008681800000000, -0.0034382700000000 ] - [ 0.0026702800000000, -0.0007015300000000, -0.0034894800000000 ] - [ 0.0027828800000000, 0.0006627300000000, -0.0034726100000000 ] - [ 0.0026119000000000, 0.0006719500000000, -0.0034645800000000 ] - [ 0.0025580200000000, 0.0004785500000000, -0.0033339700000000 ] - [ 0.0026926200000000, 0.0006669400000000, -0.0036113200000000 ] - [ -0.0026846600000000, 0.0014433200000000, 0.0029137600000000 ] - [ -0.0025992400000000, 0.0006134000000000, 0.0034620300000000 ] - [ -0.0028897700000000, 0.0005868400000000, 0.0036991200000000 ] - [ -0.0026103800000000, 0.0007401400000000, 0.0035266200000000 ] - [ 0.0038506000000000, 0.0047142000000000, -0.0021797200000000 ] - [ 0.0063267900000000, 0.0028055400000000, -0.0019301400000000 ] - [ 0.0040331200000000, 0.0026831300000000, -0.0021055600000000 ] - [ 0.0043710600000000, 0.0025701400000000, -0.0013870700000000 ] - [ -0.0041777900000000, 0.0028563400000000, 0.0018186900000000 ] - [ -0.0041771900000000, 0.0029111600000000, 0.0018188600000000 ] - [ -0.0041639200000000, 0.0029098200000000, 0.0018441600000000 ] - [ -0.0041682700000000, 0.0029036700000000, 0.0018258300000000 ] - [ -0.0043955000000000, -0.0027967500000000, 0.0019389500000000 ] - [ -0.0041071300000000, -0.0028995900000000, 0.0018779100000000 ] - [ -0.0041044800000000, -0.0029329800000000, 0.0018140500000000 ] - [ -0.0042709100000000, -0.0028930200000000, 0.0018588000000000 ] - [ 0.0039120200000000, -0.0028481900000000, -0.0018316000000000 ] - [ 0.0041792700000000, -0.0026532200000000, -0.0018537400000000 ] - [ 0.0042496900000000, -0.0026011500000000, -0.0019835200000000 ] - [ 0.0040235700000000, -0.0024224900000000, -0.0022890200000000 ] - [ 0.0032897200000000, -0.0018015700000000, -0.0015545500000000 ] - [ 0.0023190600000000, -0.0045812800000000, -0.0020038700000000 ] - [ 0.0033117600000000, -0.0019260800000000, -0.0010262300000000 ] - [ 0.0032989100000000, -0.0019193400000000, -0.0015147400000000 ] - [ -0.0030742500000000, -0.0015243400000000, 0.0011636900000000 ] - [ -0.0031132500000000, -0.0014785300000000, 0.0012098200000000 ] - [ -0.0030916100000000, -0.0015052200000000, 0.0012056500000000 ] - [ -0.0030910000000000, -0.0015015800000000, 0.0011795300000000 ] - [ -0.0031591100000000, 0.0015906200000000, 0.0009603300000000 ] - [ -0.0031221900000000, 0.0014875400000000, 0.0011913900000000 ] - [ -0.0030644700000000, 0.0014941100000000, 0.0011501900000000 ] - [ -0.0030786400000000, 0.0014900800000000, 0.0012289500000000 ] - [ 0.0032871100000000, 0.0011875800000000, -0.0015553000000000 ] - [ 0.0027059300000000, 0.0015577800000000, -0.0010089700000000 ] - [ 0.0029546400000000, 0.0013793800000000, -0.0010832600000000 ] - [ 0.0028224400000000, 0.0015467000000000, -0.0012411000000000 ] - [ -0.0042186000000000, 0.0110427100000000, -0.0031925400000000 ] - [ 0.0006597300000000, 0.0043430800000000, 0.0008705800000000 ] - [ 0.0004296700000000, 0.0041117300000000, -0.0002321800000000 ] - [ 0.0008997300000000, 0.0041264900000000, 0.0006565400000000 ] - [ -0.0008983200000000, 0.0041642500000000, -0.0006488900000000 ] - [ -0.0008944400000000, 0.0041257800000000, -0.0006716200000000 ] - [ -0.0008534800000000, 0.0041315000000000, -0.0006796700000000 ] - [ -0.0009029000000000, 0.0041486300000000, -0.0006791800000000 ] - [ -0.0009071900000000, -0.0044355900000000, -0.0004158900000000 ] - [ -0.0009258100000000, -0.0040808500000000, -0.0006781400000000 ] - [ -0.0008560600000000, -0.0039905300000000, -0.0007899800000000 ] - [ -0.0007967300000000, -0.0040954100000000, -0.0007558500000000 ] - [ 0.0014910600000000, -0.0038318800000000, 0.0003309700000000 ] - [ 0.0009270300000000, -0.0039907500000000, 0.0006505200000000 ] - [ 0.0007318100000000, -0.0041087800000000, 0.0003323900000000 ] - [ 0.0009473400000000, -0.0041416600000000, 0.0006221600000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0077999500000000, -0.0179767800000000, 0.0072831300000000 ] - [ -0.0012353900000000, -0.0042949400000000, -0.0006642100000000 ] - [ -0.0004782900000000, -0.0043495700000000, -0.0012289500000000 ] - [ -0.0015058300000000, -0.0044127200000000, -0.0005684900000000 ] - [ 0.0011738900000000, -0.0044124800000000, 0.0006190900000000 ] - [ 0.0011887000000000, -0.0043774000000000, 0.0005677200000000 ] - [ 0.0012141700000000, -0.0043387800000000, 0.0005597400000000 ] - [ 0.0011613200000000, -0.0043741700000000, 0.0005653900000000 ] - [ 0.0012485400000000, 0.0041518400000000, 0.0006334100000000 ] - [ 0.0011193600000000, 0.0043640900000000, 0.0005571000000000 ] - [ 0.0012416600000000, 0.0043098700000000, 0.0007210700000000 ] - [ 0.0012100300000000, 0.0044130100000000, 0.0004641100000000 ] - [ -0.0021327400000000, 0.0036235500000000, -0.0018512900000000 ] - [ -0.0001301900000000, 0.0042448000000000, -0.0006881300000000 ] - [ -0.0024081900000000, 0.0042812000000000, -0.0020966500000000 ] - [ -0.0012061700000000, 0.0044379000000000, -0.0006098400000000 ] - [ 0.0052285400000000, -0.0094838200000000, 0.0026912000000000 ] - [ -0.0025377600000000, 0.0016872800000000, -0.0023134300000000 ] - [ -0.0018314500000000, 0.0013700100000000, -0.0024787900000000 ] - [ -0.0013023800000000, 0.0012900100000000, -0.0018507100000000 ] - [ 0.0010982600000000, 0.0016276500000000, 0.0018855300000000 ] - [ 0.0011954700000000, 0.0016579600000000, 0.0019158800000000 ] - [ 0.0011336200000000, 0.0016571300000000, 0.0018581500000000 ] - [ 0.0011442700000000, 0.0016493200000000, 0.0018982500000000 ] - [ 0.0012136400000000, -0.0017186700000000, 0.0020762900000000 ] - [ 0.0009183400000000, -0.0018141700000000, 0.0018586400000000 ] - [ 0.0010842100000000, -0.0021472200000000, 0.0018127400000000 ] - [ 0.0012855100000000, -0.0017674000000000, 0.0018406600000000 ] - [ -0.0016074500000000, -0.0017479300000000, -0.0020282200000000 ] - [ -0.0011434700000000, -0.0017724000000000, -0.0018628900000000 ] - [ -0.0020500400000000, -0.0025625800000000, -0.0015937500000000 ] - [ -0.0011002800000000, -0.0016978000000000, -0.0018164100000000 ] - [ -0.0281152600000000, 0.0685667100000000, 0.0118118500000000 ] - [ 0.0008219800000000, -0.0004751300000000, -0.0014584100000000 ] - [ 0.0005373800000000, -0.0003839000000000, -0.0014275200000000 ] - [ 0.0007812000000000, -0.0004060700000000, -0.0014338400000000 ] - [ -0.0006766400000000, -0.0004887600000000, 0.0015313500000000 ] - [ -0.0006651700000000, -0.0004862500000000, 0.0015345200000000 ] - [ -0.0006351300000000, -0.0005977300000000, 0.0014808000000000 ] - [ -0.0006721600000000, -0.0005018700000000, 0.0015461700000000 ] - [ -0.0007442900000000, 0.0004120200000000, 0.0015746400000000 ] - [ -0.0006875700000000, 0.0005024300000000, 0.0015763800000000 ] - [ -0.0007528700000000, 0.0002873600000000, 0.0014431200000000 ] - [ -0.0007360500000000, 0.0005100300000000, 0.0015556000000000 ] - [ 0.0010182800000000, 0.0012572300000000, 0.0001255700000000 ] - [ 0.0007823200000000, 0.0005045700000000, -0.0015445000000000 ] - [ 0.0010841400000000, 0.0012550400000000, -0.0010901900000000 ] - [ 0.0005468500000000, 0.0005040900000000, -0.0017504000000000 ] - [ 0.0097015200000000, -0.0369991000000000, -0.0280904400000000 ] - [ -0.0030703300000000, -0.0009388600000000, 0.0034303600000000 ] - [ -0.0022869300000000, -0.0009453700000000, 0.0035033100000000 ] - [ -0.0024927400000000, -0.0006004600000000, 0.0034729200000000 ] - [ 0.0026957200000000, -0.0007339900000000, -0.0034990900000000 ] - [ 0.0026540000000000, -0.0007255800000000, -0.0034763900000000 ] - [ 0.0025983900000000, -0.0005371800000000, -0.0035430900000000 ] - [ 0.0026579900000000, -0.0007058000000000, -0.0034909600000000 ] - [ 0.0025469600000000, 0.0007453300000000, -0.0035068400000000 ] - [ 0.0027166800000000, 0.0007354400000000, -0.0035146700000000 ] - [ 0.0027713700000000, 0.0009215700000000, -0.0036546000000000 ] - [ 0.0026361700000000, 0.0007400900000000, -0.0033712500000000 ] - [ -0.0026425400000000, -0.0000572900000000, 0.0040785900000000 ] - [ -0.0027306000000000, 0.0007946200000000, 0.0035182700000000 ] - [ -0.0024369100000000, 0.0008193900000000, 0.0032848200000000 ] - [ -0.0027203100000000, 0.0006671600000000, 0.0034505600000000 ] - [ 0.0045013500000000, 0.0011297800000000, -0.0014876300000000 ] - [ 0.0020330200000000, 0.0030089700000000, -0.0017219200000000 ] - [ 0.0043070900000000, 0.0031173500000000, -0.0015499900000000 ] - [ 0.0039631800000000, 0.0032107700000000, -0.0022455600000000 ] - [ -0.0041559600000000, 0.0029447400000000, 0.0018444900000000 ] - [ -0.0041556800000000, 0.0028891900000000, 0.0018436700000000 ] - [ -0.0041694700000000, 0.0028907300000000, 0.0018178400000000 ] - [ -0.0041647200000000, 0.0028968700000000, 0.0018364800000000 ] - [ -0.0039352300000000, -0.0030073400000000, 0.0017292900000000 ] - [ -0.0042259600000000, -0.0029005300000000, 0.0017848500000000 ] - [ -0.0042283000000000, -0.0028678600000000, 0.0018476800000000 ] - [ -0.0040620100000000, -0.0029064800000000, 0.0018038000000000 ] - [ 0.0044232000000000, -0.0029519800000000, -0.0018297000000000 ] - [ 0.0041531700000000, -0.0031473900000000, -0.0018054900000000 ] - [ 0.0040877800000000, -0.0032033900000000, -0.0016751600000000 ] - [ 0.0043096200000000, -0.0033864200000000, -0.0013642000000000 ] - [ 0.0028374500000000, -0.0012115300000000, -0.0007786600000000 ] - [ 0.0038453000000000, 0.0015638100000000, -0.0003459000000000 ] - [ 0.0028350000000000, -0.0010657100000000, -0.0012977600000000 ] - [ 0.0028375800000000, -0.0010840300000000, -0.0008123100000000 ] - [ -0.0030674000000000, -0.0014758200000000, 0.0011695600000000 ] - [ -0.0030279300000000, -0.0015209300000000, 0.0011229100000000 ] - [ -0.0030505400000000, -0.0014942800000000, 0.0011274100000000 ] - [ -0.0030501500000000, -0.0014981300000000, 0.0011532300000000 ] - [ -0.0029852100000000, 0.0014116000000000, 0.0013700400000000 ] - [ -0.0030199900000000, 0.0015112500000000, 0.0011413500000000 ] - [ -0.0030776200000000, 0.0015056100000000, 0.0011830700000000 ] - [ -0.0030618400000000, 0.0015109800000000, 0.0011039800000000 ] - [ 0.0028395300000000, 0.0018272800000000, -0.0007704600000000 ] - [ 0.0034398100000000, 0.0014413400000000, -0.0013265800000000 ] - [ 0.0031894200000000, 0.0016235400000000, -0.0012529200000000 ] - [ 0.0033281800000000, 0.0014583300000000, -0.0010866500000000 ] - [ 0.0058756400000000, -0.0026766600000000, 0.0044855500000000 ] - [ 0.0011148100000000, 0.0038517800000000, 0.0004730600000000 ] - [ 0.0013471600000000, 0.0040832200000000, 0.0015742300000000 ] - [ 0.0008815100000000, 0.0040682200000000, 0.0006859400000000 ] - [ -0.0008803200000000, 0.0040306900000000, -0.0006931100000000 ] - [ -0.0008842000000000, 0.0040697500000000, -0.0006709900000000 ] - [ -0.0009256200000000, 0.0040638600000000, -0.0006627600000000 ] - [ -0.0008756600000000, 0.0040466200000000, -0.0006628600000000 ] - [ -0.0008722700000000, -0.0037672600000000, -0.0009244200000000 ] - [ -0.0008536100000000, -0.0041131800000000, -0.0006642500000000 ] - [ -0.0009223500000000, -0.0042059300000000, -0.0005529900000000 ] - [ -0.0009819500000000, -0.0041001300000000, -0.0005875600000000 ] - [ 0.0002758800000000, -0.0043771500000000, 0.0010191600000000 ] - [ 0.0008553500000000, -0.0042085800000000, 0.0006923700000000 ] - [ 0.0010480600000000, -0.0040888700000000, 0.0010151000000000 ] - [ 0.0008296000000000, -0.0040531800000000, 0.0007218100000000 ]- atom: 33 displacement: [ -0.0041669031244200, 0.0000000000000000, 0.0090904850449081 ] forces: - [ 0.0087327700000000, -0.0122838000000000, 0.0270294000000000 ] - [ -0.0014019100000000, -0.0045193400000000, -0.0004923600000000 ] - [ -0.0010268900000000, -0.0038547000000000, -0.0002158000000000 ] - [ -0.0007516000000000, -0.0042532200000000, -0.0011100300000000 ] - [ 0.0011252400000000, -0.0044341400000000, 0.0004443300000000 ] - [ 0.0011922000000000, -0.0043511000000000, 0.0005753000000000 ] - [ 0.0011808000000000, -0.0043303000000000, 0.0005779900000000 ] - [ 0.0011776400000000, -0.0043182400000000, 0.0005632300000000 ] - [ 0.0011981500000000, 0.0046837900000000, 0.0005637500000000 ] - [ 0.0011764100000000, 0.0044214700000000, 0.0005386300000000 ] - [ 0.0011340900000000, 0.0044710100000000, 0.0004485200000000 ] - [ 0.0012233700000000, 0.0045679500000000, 0.0005419300000000 ] - [ -0.0011954000000000, 0.0039120800000000, -0.0015723600000000 ] - [ -0.0013336000000000, 0.0042307500000000, -0.0005537800000000 ] - [ -0.0000477200000000, 0.0043863000000000, 0.0007066900000000 ] - [ -0.0012926700000000, 0.0043662200000000, -0.0004828600000000 ] - [ -0.0089004700000000, 0.0070902400000000, -0.0021783200000000 ] - [ -0.0015521000000000, 0.0019398600000000, -0.0027270700000000 ] - [ -0.0002062600000000, 0.0025096100000000, -0.0022006100000000 ] - [ -0.0010985400000000, 0.0018141000000000, -0.0019251800000000 ] - [ 0.0011359700000000, 0.0016295500000000, 0.0019144500000000 ] - [ 0.0011685800000000, 0.0016781500000000, 0.0019129900000000 ] - [ 0.0011149200000000, 0.0016660400000000, 0.0018278600000000 ] - [ 0.0011700500000000, 0.0016343400000000, 0.0019027000000000 ] - [ 0.0012696100000000, -0.0015727400000000, 0.0018475700000000 ] - [ 0.0010427000000000, -0.0016162800000000, 0.0018953400000000 ] - [ 0.0009167200000000, -0.0013616200000000, 0.0019188100000000 ] - [ 0.0011714700000000, -0.0014568800000000, 0.0018541500000000 ] - [ -0.0011284800000000, -0.0016343400000000, -0.0022109500000000 ] - [ -0.0011778700000000, -0.0014863400000000, -0.0019657900000000 ] - [ -0.0018745100000000, -0.0022973800000000, -0.0014759000000000 ] - [ -0.0011277800000000, -0.0016476600000000, -0.0018958500000000 ] - [ 0.0049729300000000, -0.0262082400000000, -0.0636121800000000 ] - [ 0.0011324800000000, -0.0005141100000000, -0.0018871400000000 ] - [ 0.0009710800000000, -0.0006585700000000, -0.0015379800000000 ] - [ 0.0005398100000000, -0.0005509700000000, -0.0016202200000000 ] - [ -0.0006421000000000, -0.0005057900000000, 0.0015063900000000 ] - [ -0.0006499200000000, -0.0005075500000000, 0.0014908600000000 ] - [ -0.0006554500000000, -0.0005696900000000, 0.0017311900000000 ] - [ -0.0006494500000000, -0.0004939100000000, 0.0014833300000000 ] - [ -0.0007488000000000, 0.0004375800000000, 0.0016197800000000 ] - [ -0.0007350900000000, 0.0004595000000000, 0.0016372600000000 ] - [ -0.0005711500000000, 0.0005572100000000, 0.0016389100000000 ] - [ -0.0007101300000000, 0.0004583600000000, 0.0017394500000000 ] - [ -0.0004033300000000, 0.0007254900000000, -0.0029176000000000 ] - [ 0.0006439400000000, 0.0003620200000000, -0.0014848400000000 ] - [ 0.0015340200000000, 0.0018831300000000, -0.0020255700000000 ] - [ 0.0005994400000000, 0.0004513600000000, -0.0015077100000000 ] - [ -0.0114673300000000, 0.0338701400000000, 0.0362898500000000 ] - [ -0.0030867900000000, -0.0006817100000000, 0.0033972100000000 ] - [ -0.0027422200000000, -0.0015059200000000, 0.0043080200000000 ] - [ -0.0026050200000000, -0.0009004400000000, 0.0038018700000000 ] - [ 0.0026980100000000, -0.0007155500000000, -0.0035076000000000 ] - [ 0.0026528100000000, -0.0007246700000000, -0.0034887800000000 ] - [ 0.0026745600000000, -0.0005429100000000, -0.0035538200000000 ] - [ 0.0026450200000000, -0.0007123200000000, -0.0034843300000000 ] - [ 0.0026373100000000, 0.0007414500000000, -0.0034628600000000 ] - [ 0.0026867300000000, 0.0006789200000000, -0.0035074400000000 ] - [ 0.0024742100000000, 0.0005825200000000, -0.0033442700000000 ] - [ 0.0027027900000000, 0.0005518500000000, -0.0035468600000000 ] - [ -0.0027239700000000, 0.0015307500000000, 0.0035661400000000 ] - [ -0.0025266400000000, 0.0007197800000000, 0.0035122100000000 ] - [ -0.0029095200000000, 0.0001668000000000, 0.0038102700000000 ] - [ -0.0026979300000000, 0.0007065700000000, 0.0035346700000000 ] - [ 0.0030428500000000, 0.0016352600000000, -0.0006862500000000 ] - [ 0.0053950100000000, 0.0041176400000000, -0.0013376400000000 ] - [ 0.0042251300000000, 0.0029525100000000, -0.0015655300000000 ] - [ 0.0043820300000000, 0.0004332900000000, 0.0007022100000000 ] - [ -0.0041584700000000, 0.0029159600000000, 0.0018291500000000 ] - [ -0.0041756900000000, 0.0028740300000000, 0.0018338000000000 ] - [ -0.0041362100000000, 0.0028929100000000, 0.0018434600000000 ] - [ -0.0042052400000000, 0.0028877300000000, 0.0018415600000000 ] - [ -0.0041218500000000, -0.0029742300000000, 0.0018557800000000 ] - [ -0.0041189700000000, -0.0030239500000000, 0.0017964800000000 ] - [ -0.0040901400000000, -0.0029596100000000, 0.0018283100000000 ] - [ -0.0041202500000000, -0.0029749700000000, 0.0018123900000000 ] - [ 0.0038795200000000, -0.0027864900000000, -0.0018194700000000 ] - [ 0.0041933500000000, -0.0029405200000000, -0.0018480500000000 ] - [ 0.0042956800000000, -0.0029839400000000, -0.0018290400000000 ] - [ 0.0042955400000000, -0.0034441000000000, -0.0018096000000000 ] - [ 0.0028822100000000, -0.0015810200000000, -0.0010434600000000 ] - [ 0.0044559400000000, -0.0020060800000000, -0.0057711500000000 ] - [ 0.0029089900000000, -0.0018550000000000, -0.0011830300000000 ] - [ 0.0028967900000000, -0.0018546200000000, -0.0018268900000000 ] - [ -0.0030662100000000, -0.0015123200000000, 0.0010965000000000 ] - [ -0.0030419100000000, -0.0015520500000000, 0.0011003000000000 ] - [ -0.0030373600000000, -0.0015024900000000, 0.0011024200000000 ] - [ -0.0030476700000000, -0.0015119500000000, 0.0010887200000000 ] - [ -0.0030031600000000, 0.0014552700000000, 0.0012710700000000 ] - [ -0.0031565000000000, 0.0014644800000000, 0.0012932100000000 ] - [ -0.0031167900000000, 0.0015254600000000, 0.0012211800000000 ] - [ -0.0031264600000000, 0.0014006700000000, 0.0011985600000000 ] - [ 0.0028982600000000, 0.0019124900000000, -0.0010915300000000 ] - [ 0.0028419200000000, 0.0014045000000000, -0.0010765900000000 ] - [ 0.0030092700000000, 0.0013268000000000, -0.0010109400000000 ] - [ 0.0029085500000000, 0.0012387400000000, -0.0010255400000000 ] - [ 0.0032460300000000, 0.0003348300000000, 0.0035288300000000 ] - [ 0.0011204300000000, 0.0042968400000000, 0.0006756000000000 ] - [ 0.0003114600000000, 0.0044978600000000, 0.0013413200000000 ] - [ 0.0007673200000000, 0.0041903300000000, 0.0007113000000000 ] - [ -0.0008642000000000, 0.0041382800000000, -0.0006799600000000 ] - [ -0.0008860100000000, 0.0040636200000000, -0.0006713400000000 ] - [ -0.0009590000000000, 0.0040872900000000, -0.0006540600000000 ] - [ -0.0008603500000000, 0.0040314300000000, -0.0006720900000000 ] - [ -0.0008520400000000, -0.0042596800000000, -0.0006947100000000 ] - [ -0.0008614500000000, -0.0040663000000000, -0.0006464000000000 ] - [ -0.0008350500000000, -0.0041035300000000, -0.0007271700000000 ] - [ -0.0010309800000000, -0.0041177300000000, -0.0006116500000000 ] - [ 0.0004276900000000, -0.0042226900000000, 0.0007725000000000 ] - [ 0.0010173400000000, -0.0041385000000000, 0.0006729100000000 ] - [ 0.0004617900000000, -0.0042638600000000, 0.0005672200000000 ] - [ 0.0009536800000000, -0.0041170600000000, 0.0006622600000000 ]- atom: 33 displacement: [ 0.0041669031244200, 0.0000000000000000, -0.0090904850449081 ] forces: - [ -0.0117300400000000, 0.0038153000000000, -0.0288209500000000 ] - [ -0.0009735000000000, -0.0043026100000000, -0.0006480700000000 ] - [ -0.0013392800000000, -0.0049492300000000, -0.0009390400000000 ] - [ -0.0016429300000000, -0.0045685300000000, -0.0000307400000000 ] - [ 0.0012626800000000, -0.0043893800000000, 0.0006947100000000 ] - [ 0.0011964400000000, -0.0044715300000000, 0.0005648900000000 ] - [ 0.0012083900000000, -0.0044909000000000, 0.0005614900000000 ] - [ 0.0012117400000000, -0.0045029300000000, 0.0005757400000000 ] - [ 0.0011940900000000, 0.0041370800000000, 0.0005744800000000 ] - [ 0.0012131800000000, 0.0044014300000000, 0.0006014300000000 ] - [ 0.0012566900000000, 0.0043536300000000, 0.0006901300000000 ] - [ 0.0011649400000000, 0.0042535200000000, 0.0005971800000000 ] - [ -0.0011906900000000, 0.0049184400000000, 0.0004333200000000 ] - [ -0.0010640200000000, 0.0045895500000000, -0.0005831600000000 ] - [ -0.0023324000000000, 0.0044242100000000, -0.0018762300000000 ] - [ -0.0010973600000000, 0.0044538500000000, -0.0006600000000000 ] - [ 0.0066407000000000, -0.0038870300000000, -0.0015057700000000 ] - [ -0.0007638900000000, 0.0013287300000000, -0.0010391700000000 ] - [ -0.0020977500000000, 0.0007625700000000, -0.0015773300000000 ] - [ -0.0012114400000000, 0.0014521800000000, -0.0018461500000000 ] - [ 0.0011706000000000, 0.0016355000000000, 0.0018566400000000 ] - [ 0.0011387200000000, 0.0015866400000000, 0.0018583100000000 ] - [ 0.0011930000000000, 0.0015997300000000, 0.0019414000000000 ] - [ 0.0011372900000000, 0.0016310800000000, 0.0018679600000000 ] - [ 0.0010354800000000, -0.0016924000000000, 0.0019246300000000 ] - [ 0.0012674300000000, -0.0016481600000000, 0.0018736500000000 ] - [ 0.0013990100000000, -0.0019054000000000, 0.0018514400000000 ] - [ 0.0011371000000000, -0.0018088400000000, 0.0019171500000000 ] - [ -0.0011825300000000, -0.0016329500000000, -0.0015603000000000 ] - [ -0.0011287200000000, -0.0017814400000000, -0.0018039400000000 ] - [ -0.0004280300000000, -0.0009801800000000, -0.0022805900000000 ] - [ -0.0011798400000000, -0.0016200400000000, -0.0018732200000000 ] - [ -0.0028808700000000, 0.0235428900000000, 0.0602436100000000 ] - [ 0.0002335100000000, -0.0004459500000000, -0.0012290200000000 ] - [ 0.0004058500000000, -0.0003008300000000, -0.0015735900000000 ] - [ 0.0008348700000000, -0.0004072200000000, -0.0014918900000000 ] - [ -0.0007313200000000, -0.0004518400000000, 0.0016069300000000 ] - [ -0.0007230900000000, -0.0004499600000000, 0.0016221400000000 ] - [ -0.0007181600000000, -0.0003894900000000, 0.0013856300000000 ] - [ -0.0007230200000000, -0.0004632200000000, 0.0016295600000000 ] - [ -0.0006242800000000, 0.0005193800000000, 0.0014929800000000 ] - [ -0.0006381000000000, 0.0004976400000000, 0.0014758400000000 ] - [ -0.0008040500000000, 0.0004030500000000, 0.0014777100000000 ] - [ -0.0006625100000000, 0.0004986200000000, 0.0013733300000000 ] - [ 0.0018079400000000, 0.0002022700000000, -0.0002005200000000 ] - [ 0.0007301600000000, 0.0005975200000000, -0.0016265700000000 ] - [ -0.0001589100000000, -0.0008704700000000, -0.0010976700000000 ] - [ 0.0007750400000000, 0.0005093600000000, -0.0016084900000000 ] - [ 0.0058347100000000, -0.0338037200000000, -0.0284151000000000 ] - [ -0.0022428000000000, -0.0007310700000000, 0.0035794200000000 ] - [ -0.0025866100000000, 0.0001226600000000, 0.0026368100000000 ] - [ -0.0027191900000000, -0.0005088600000000, 0.0031781100000000 ] - [ 0.0026313700000000, -0.0006928200000000, -0.0034725300000000 ] - [ 0.0026756700000000, -0.0006834800000000, -0.0034918700000000 ] - [ 0.0026549400000000, -0.0008604300000000, -0.0034272200000000 ] - [ 0.0026831400000000, -0.0006950800000000, -0.0034965900000000 ] - [ 0.0026920900000000, 0.0006661900000000, -0.0035175100000000 ] - [ 0.0026409400000000, 0.0007285100000000, -0.0034728600000000 ] - [ 0.0028616200000000, 0.0008219100000000, -0.0036359700000000 ] - [ 0.0026256800000000, 0.0008577900000000, -0.0034332400000000 ] - [ -0.0025957900000000, -0.0001191800000000, 0.0034130700000000 ] - [ -0.0028015600000000, 0.0006877700000000, 0.0034679900000000 ] - [ -0.0024249300000000, 0.0012006000000000, 0.0031916100000000 ] - [ -0.0026327700000000, 0.0006974200000000, 0.0034417000000000 ] - [ 0.0053139600000000, 0.0041776900000000, -0.0029710300000000 ] - [ 0.0029086300000000, 0.0016557800000000, -0.0023364900000000 ] - [ 0.0041137000000000, 0.0028443900000000, -0.0020975000000000 ] - [ 0.0039531100000000, 0.0053399800000000, -0.0043703700000000 ] - [ -0.0041750700000000, 0.0028849200000000, 0.0018324800000000 ] - [ -0.0041577800000000, 0.0029268400000000, 0.0018279400000000 ] - [ -0.0041962400000000, 0.0029091600000000, 0.0018181700000000 ] - [ -0.0041297800000000, 0.0029129400000000, 0.0018203000000000 ] - [ -0.0042110800000000, -0.0028274600000000, 0.0018088500000000 ] - [ -0.0042136800000000, -0.0027768700000000, 0.0018647300000000 ] - [ -0.0042431200000000, -0.0028412500000000, 0.0018336000000000 ] - [ -0.0042226400000000, -0.0028253000000000, 0.0018517900000000 ] - [ 0.0044608700000000, -0.0030167900000000, -0.0018437500000000 ] - [ 0.0041399500000000, -0.0028583300000000, -0.0018106800000000 ] - [ 0.0040400400000000, -0.0028149800000000, -0.0018334000000000 ] - [ 0.0040380200000000, -0.0023488700000000, -0.0018539700000000 ] - [ 0.0032689000000000, -0.0014192700000000, -0.0012984900000000 ] - [ 0.0017476400000000, -0.0010128500000000, 0.0034453600000000 ] - [ 0.0032358000000000, -0.0011398100000000, -0.0011332900000000 ] - [ 0.0032332800000000, -0.0011442500000000, -0.0005125800000000 ] - [ -0.0030755100000000, -0.0014879800000000, 0.0012370700000000 ] - [ -0.0031018400000000, -0.0014462300000000, 0.0012348700000000 ] - [ -0.0031050000000000, -0.0014974100000000, 0.0012308100000000 ] - [ -0.0030945000000000, -0.0014878800000000, 0.0012449300000000 ] - [ -0.0031402600000000, 0.0015464100000000, 0.0010611600000000 ] - [ -0.0029848200000000, 0.0015365600000000, 0.0010390900000000 ] - [ -0.0030244400000000, 0.0014735600000000, 0.0011114900000000 ] - [ -0.0030166800000000, 0.0016040400000000, 0.0011360700000000 ] - [ 0.0032483100000000, 0.0010887900000000, -0.0012407500000000 ] - [ 0.0032918200000000, 0.0016019600000000, -0.0012566700000000 ] - [ 0.0031337700000000, 0.0016762500000000, -0.0013243000000000 ] - [ 0.0032353700000000, 0.0017795000000000, -0.0012889500000000 ] - [ -0.0014647200000000, 0.0078241400000000, -0.0022159600000000 ] - [ 0.0006482400000000, 0.0038897900000000, 0.0006668600000000 ] - [ 0.0014820100000000, 0.0036969400000000, 0.0000171200000000 ] - [ 0.0010119300000000, 0.0040040300000000, 0.0006363900000000 ] - [ -0.0009135600000000, 0.0040584400000000, -0.0006644200000000 ] - [ -0.0008933300000000, 0.0041321800000000, -0.0006709100000000 ] - [ -0.0008219700000000, 0.0041099200000000, -0.0006869400000000 ] - [ -0.0009182500000000, 0.0041647400000000, -0.0006698700000000 ] - [ -0.0009344400000000, -0.0039409600000000, -0.0006433100000000 ] - [ -0.0009182300000000, -0.0041298500000000, -0.0006953900000000 ] - [ -0.0009428500000000, -0.0040899100000000, -0.0006205600000000 ] - [ -0.0007483200000000, -0.0040775500000000, -0.0007310300000000 ] - [ 0.0013513800000000, -0.0039779900000000, 0.0005623400000000 ] - [ 0.0007645300000000, -0.0040579300000000, 0.0006696800000000 ] - [ 0.0013182700000000, -0.0039339600000000, 0.0007721900000000 ] - [ 0.0008239300000000, -0.0040771300000000, 0.0006816400000000 ]- atom: 49 displacement: [ 0.0099957998660507, 0.0000000000000000, 0.0002898017216333 ] forces: - [ -0.0026789800000000, -0.0010109100000000, -0.0043515300000000 ] - [ -0.0014336200000000, -0.0048510000000000, -0.0010405100000000 ] - [ 0.0010195400000000, -0.0014738000000000, 0.0012087900000000 ] - [ -0.0000439700000000, -0.0043271200000000, -0.0003236200000000 ] - [ 0.0011421400000000, -0.0044349500000000, 0.0005937600000000 ] - [ 0.0011994000000000, -0.0043975000000000, 0.0005504700000000 ] - [ 0.0012052700000000, -0.0043991900000000, 0.0005245100000000 ] - [ 0.0011792200000000, -0.0043961600000000, 0.0005653400000000 ] - [ 0.0014135400000000, 0.0047294000000000, 0.0001369000000000 ] - [ 0.0011308600000000, 0.0044428900000000, 0.0005848800000000 ] - [ 0.0011946400000000, 0.0042385300000000, 0.0006341100000000 ] - [ 0.0012107900000000, 0.0043854400000000, 0.0005635300000000 ] - [ -0.0008513900000000, 0.0043691400000000, -0.0003859900000000 ] - [ -0.0012682900000000, 0.0044521000000000, -0.0005498200000000 ] - [ -0.0011992100000000, 0.0043819400000000, -0.0003863000000000 ] - [ -0.0013575000000000, 0.0043581900000000, -0.0003704500000000 ] - [ 0.0312815200000000, -0.0164755900000000, 0.0247031600000000 ] - [ -0.0013153500000000, 0.0016748800000000, -0.0017002600000000 ] - [ -0.0004402300000000, 0.0019863900000000, -0.0023991500000000 ] - [ -0.0006348900000000, 0.0017615200000000, -0.0020252700000000 ] - [ 0.0011427600000000, 0.0016250400000000, 0.0018880800000000 ] - [ 0.0011550500000000, 0.0016416100000000, 0.0018771700000000 ] - [ 0.0011372700000000, 0.0016446300000000, 0.0018579200000000 ] - [ 0.0011622000000000, 0.0016258200000000, 0.0018871700000000 ] - [ 0.0011363600000000, -0.0016350000000000, 0.0018450100000000 ] - [ 0.0010773300000000, -0.0014038100000000, 0.0019057400000000 ] - [ 0.0005474300000000, -0.0018391200000000, 0.0014362900000000 ] - [ 0.0012168600000000, -0.0016056900000000, 0.0019098800000000 ] - [ -0.0012266300000000, -0.0016881700000000, -0.0019693900000000 ] - [ -0.0012042100000000, -0.0015491400000000, -0.0020192300000000 ] - [ -0.0011400600000000, -0.0016630300000000, -0.0019071700000000 ] - [ -0.0011814600000000, -0.0015856000000000, -0.0018796500000000 ] - [ 0.0103861700000000, -0.0122648900000000, -0.0055728200000000 ] - [ 0.0012723700000000, -0.0000702800000000, -0.0017529100000000 ] - [ 0.0004057700000000, -0.0008530900000000, -0.0017502800000000 ] - [ 0.0004853800000000, -0.0006469600000000, -0.0015744300000000 ] - [ -0.0007088300000000, -0.0004476100000000, 0.0015822200000000 ] - [ -0.0006903200000000, -0.0004884400000000, 0.0015418900000000 ] - [ -0.0006738400000000, -0.0005452100000000, 0.0015711100000000 ] - [ -0.0006808700000000, -0.0004849000000000, 0.0015381400000000 ] - [ -0.0007174500000000, 0.0005984600000000, 0.0015130500000000 ] - [ -0.0006464300000000, 0.0004273100000000, 0.0015990000000000 ] - [ -0.0004684600000000, 0.0003781000000000, 0.0014525500000000 ] - [ -0.0007512300000000, 0.0005036900000000, 0.0015676500000000 ] - [ 0.0001998100000000, 0.0006944100000000, -0.0020396100000000 ] - [ 0.0007365100000000, 0.0004229100000000, -0.0015682300000000 ] - [ 0.0004565900000000, 0.0005202300000000, -0.0017355900000000 ] - [ 0.0007128600000000, 0.0004154700000000, -0.0013937600000000 ] - [ -0.0595960300000000, 0.0320642500000000, -0.0156202700000000 ] - [ -0.0027097400000000, -0.0005469100000000, 0.0036782900000000 ] - [ -0.0035994800000000, -0.0010390800000000, 0.0036955900000000 ] - [ -0.0023749400000000, -0.0007479400000000, 0.0032955100000000 ] - [ 0.0026971800000000, -0.0007028100000000, -0.0034848800000000 ] - [ 0.0026685100000000, -0.0007117000000000, -0.0034861900000000 ] - [ 0.0026785700000000, -0.0006822800000000, -0.0035095700000000 ] - [ 0.0026551800000000, -0.0007031400000000, -0.0034936900000000 ] - [ 0.0025665400000000, 0.0006265000000000, -0.0034636900000000 ] - [ 0.0027846400000000, 0.0006252100000000, -0.0035141500000000 ] - [ 0.0022660800000000, 0.0004854100000000, -0.0038076100000000 ] - [ 0.0026444700000000, 0.0006966900000000, -0.0034784000000000 ] - [ -0.0025790300000000, 0.0008179500000000, 0.0034613900000000 ] - [ -0.0025906800000000, 0.0007937700000000, 0.0034803100000000 ] - [ -0.0025786000000000, 0.0007568900000000, 0.0034108700000000 ] - [ -0.0025933900000000, 0.0007056000000000, 0.0035544300000000 ] - [ 0.0034680700000000, 0.0020667600000000, -0.0026922800000000 ] - [ 0.0162141100000000, 0.0025152700000000, 0.0032759800000000 ] - [ 0.0035870800000000, 0.0025272700000000, -0.0023816100000000 ] - [ 0.0050888400000000, 0.0026363000000000, -0.0014307000000000 ] - [ -0.0041495000000000, 0.0029007300000000, 0.0018332200000000 ] - [ -0.0041858300000000, 0.0028823400000000, 0.0018349500000000 ] - [ -0.0041655500000000, 0.0028988600000000, 0.0018470000000000 ] - [ -0.0041591700000000, 0.0029088800000000, 0.0018241800000000 ] - [ -0.0040663300000000, -0.0031072400000000, 0.0018231700000000 ] - [ -0.0041291800000000, -0.0028549700000000, 0.0018693100000000 ] - [ -0.0041368500000000, -0.0029863000000000, 0.0018023500000000 ] - [ -0.0037650700000000, -0.0030015900000000, 0.0016331500000000 ] - [ 0.0040987400000000, -0.0028791800000000, -0.0017871700000000 ] - [ 0.0042264300000000, -0.0028941900000000, -0.0018785800000000 ] - [ 0.0041635000000000, -0.0029736100000000, -0.0017459000000000 ] - [ 0.0042466000000000, -0.0029147100000000, -0.0018990300000000 ] - [ 0.0044127000000000, -0.0011671500000000, -0.0011091000000000 ] - [ 0.0029573700000000, -0.0029843900000000, -0.0029098000000000 ] - [ 0.0041223100000000, -0.0015115400000000, -0.0009086700000000 ] - [ 0.0043929000000000, -0.0019828800000000, -0.0025308000000000 ] - [ -0.0030777500000000, -0.0014913500000000, 0.0011474500000000 ] - [ -0.0030293600000000, -0.0015669200000000, 0.0011187200000000 ] - [ -0.0030565000000000, -0.0015192000000000, 0.0011480700000000 ] - [ -0.0030740900000000, -0.0014593400000000, 0.0011945600000000 ] - [ -0.0030242200000000, 0.0013513000000000, 0.0011896600000000 ] - [ -0.0030325600000000, 0.0016347800000000, 0.0011320900000000 ] - [ -0.0031338500000000, 0.0015435700000000, 0.0011356300000000 ] - [ -0.0029850000000000, 0.0012945500000000, 0.0011105500000000 ] - [ 0.0029816700000000, 0.0014415900000000, -0.0013028600000000 ] - [ 0.0029072300000000, 0.0014781900000000, -0.0012298600000000 ] - [ 0.0030712000000000, 0.0013811900000000, -0.0010873400000000 ] - [ 0.0031127100000000, 0.0010442700000000, -0.0013269100000000 ] - [ -0.0008505100000000, 0.0015924500000000, 0.0008236000000000 ] - [ 0.0009106600000000, 0.0039022200000000, 0.0007670500000000 ] - [ 0.0013874900000000, 0.0027651800000000, 0.0000821100000000 ] - [ 0.0006409200000000, 0.0041455600000000, 0.0008700700000000 ] - [ -0.0008762900000000, 0.0041124300000000, -0.0006738200000000 ] - [ -0.0008847100000000, 0.0040925300000000, -0.0006599900000000 ] - [ -0.0009020800000000, 0.0041039200000000, -0.0006650700000000 ] - [ -0.0008821000000000, 0.0041057500000000, -0.0006748200000000 ] - [ -0.0011615300000000, -0.0043926600000000, -0.0004988800000000 ] - [ -0.0009532300000000, -0.0039268200000000, -0.0005533000000000 ] - [ -0.0010896900000000, -0.0043087100000000, -0.0004866700000000 ] - [ -0.0009052700000000, -0.0040141700000000, -0.0006680300000000 ] - [ 0.0008256500000000, -0.0042127100000000, 0.0006356600000000 ] - [ 0.0009097300000000, -0.0040762500000000, 0.0006597300000000 ] - [ 0.0008172800000000, -0.0041418700000000, 0.0006668100000000 ] - [ 0.0008993300000000, -0.0041375200000000, 0.0006158400000000 ]- atom: 49 displacement: [ -0.0099957998660507, 0.0000000000000000, -0.0002898017216333 ] forces: - [ 0.0003325700000000, -0.0077956000000000, 0.0032763400000000 ] - [ -0.0009436800000000, -0.0039781000000000, -0.0000975500000000 ] - [ -0.0034997500000000, -0.0074038300000000, -0.0023234200000000 ] - [ -0.0023332100000000, -0.0044993300000000, -0.0008098900000000 ] - [ 0.0012463700000000, -0.0043859300000000, 0.0005457100000000 ] - [ 0.0011890200000000, -0.0044234700000000, 0.0005889100000000 ] - [ 0.0011833200000000, -0.0044214700000000, 0.0006152200000000 ] - [ 0.0012094900000000, -0.0044242200000000, 0.0005744800000000 ] - [ 0.0009687800000000, 0.0041008000000000, 0.0010006400000000 ] - [ 0.0012561000000000, 0.0043773200000000, 0.0005545100000000 ] - [ 0.0011929400000000, 0.0045859700000000, 0.0005035900000000 ] - [ 0.0011785200000000, 0.0044359900000000, 0.0005745300000000 ] - [ -0.0015358000000000, 0.0044541000000000, -0.0007600900000000 ] - [ -0.0011197900000000, 0.0043706500000000, -0.0005896000000000 ] - [ -0.0011773400000000, 0.0044341200000000, -0.0007457800000000 ] - [ -0.0010339000000000, 0.0044648500000000, -0.0007688700000000 ] - [ -0.0344842600000000, 0.0207240000000000, -0.0294961500000000 ] - [ -0.0009846300000000, 0.0015899900000000, -0.0020666600000000 ] - [ -0.0018731400000000, 0.0012775200000000, -0.0013557000000000 ] - [ -0.0016638700000000, 0.0015033900000000, -0.0017461100000000 ] - [ 0.0011643800000000, 0.0016408900000000, 0.0018828300000000 ] - [ 0.0011520600000000, 0.0016241300000000, 0.0018942600000000 ] - [ 0.0011696900000000, 0.0016215400000000, 0.0019132000000000 ] - [ 0.0011456700000000, 0.0016403300000000, 0.0018836700000000 ] - [ 0.0011711200000000, -0.0016328400000000, 0.0019161000000000 ] - [ 0.0012282400000000, -0.0018688000000000, 0.0018688300000000 ] - [ 0.0017746900000000, -0.0014343900000000, 0.0023312000000000 ] - [ 0.0010892900000000, -0.0016603800000000, 0.0018602200000000 ] - [ -0.0010784000000000, -0.0015769000000000, -0.0018015400000000 ] - [ -0.0011028100000000, -0.0017149300000000, -0.0017528300000000 ] - [ -0.0011678200000000, -0.0016031900000000, -0.0018617300000000 ] - [ -0.0011262900000000, -0.0016811400000000, -0.0018899300000000 ] - [ -0.0091187900000000, 0.0112242200000000, 0.0024470600000000 ] - [ 0.0000848600000000, -0.0008929200000000, -0.0013631400000000 ] - [ 0.0009768100000000, -0.0000992000000000, -0.0013707200000000 ] - [ 0.0008958400000000, -0.0003082400000000, -0.0015316600000000 ] - [ -0.0006644300000000, -0.0005096500000000, 0.0015302800000000 ] - [ -0.0006826600000000, -0.0004690400000000, 0.0015704300000000 ] - [ -0.0006991800000000, -0.0004117100000000, 0.0015419100000000 ] - [ -0.0006916200000000, -0.0004728900000000, 0.0015745400000000 ] - [ -0.0006566500000000, 0.0003618800000000, 0.0015992700000000 ] - [ -0.0007261300000000, 0.0005308200000000, 0.0015131400000000 ] - [ -0.0009080300000000, 0.0005823100000000, 0.0016676000000000 ] - [ -0.0006206400000000, 0.0004545200000000, 0.0015462400000000 ] - [ 0.0011677600000000, 0.0002537900000000, -0.0010828200000000 ] - [ 0.0006372800000000, 0.0005352000000000, -0.0015447300000000 ] - [ 0.0009234100000000, 0.0004447600000000, -0.0013854600000000 ] - [ 0.0006615600000000, 0.0005454900000000, -0.0017206700000000 ] - [ 0.0554302500000000, -0.0343860400000000, 0.0236509000000000 ] - [ -0.0026170000000000, -0.0008601400000000, 0.0032986000000000 ] - [ -0.0017209900000000, -0.0003695600000000, 0.0032946700000000 ] - [ -0.0029523500000000, -0.0006625400000000, 0.0036862600000000 ] - [ 0.0026312300000000, -0.0007049000000000, -0.0034951600000000 ] - [ 0.0026598600000000, -0.0006962700000000, -0.0034941700000000 ] - [ 0.0026497300000000, -0.0007253200000000, -0.0034704100000000 ] - [ 0.0026728700000000, -0.0007047200000000, -0.0034862800000000 ] - [ 0.0027622700000000, 0.0007819000000000, -0.0035151600000000 ] - [ 0.0025449400000000, 0.0007833500000000, -0.0034663600000000 ] - [ 0.0030691200000000, 0.0009126500000000, -0.0031814100000000 ] - [ 0.0026836000000000, 0.0007101200000000, -0.0035012300000000 ] - [ -0.0027494300000000, 0.0005938900000000, 0.0035147500000000 ] - [ -0.0027371600000000, 0.0006138500000000, 0.0034999700000000 ] - [ -0.0027523800000000, 0.0006483600000000, 0.0035741000000000 ] - [ -0.0027356100000000, 0.0007012500000000, 0.0034259400000000 ] - [ 0.0048645800000000, 0.0037282600000000, -0.0009793300000000 ] - [ -0.0080505000000000, 0.0033126700000000, -0.0070602400000000 ] - [ 0.0047448200000000, 0.0032660600000000, -0.0012928800000000 ] - [ 0.0032363600000000, 0.0031706300000000, -0.0022407200000000 ] - [ -0.0041843900000000, 0.0028996400000000, 0.0018290900000000 ] - [ -0.0041478000000000, 0.0029181300000000, 0.0018272600000000 ] - [ -0.0041684300000000, 0.0029017300000000, 0.0018154700000000 ] - [ -0.0041746000000000, 0.0028913100000000, 0.0018380800000000 ] - [ -0.0042660500000000, -0.0026901300000000, 0.0018476500000000 ] - [ -0.0042081300000000, -0.0029479700000000, 0.0017954000000000 ] - [ -0.0041978200000000, -0.0028133700000000, 0.0018594300000000 ] - [ -0.0045759000000000, -0.0027947400000000, 0.0020321400000000 ] - [ 0.0042312700000000, -0.0029229600000000, -0.0018736800000000 ] - [ 0.0041067500000000, -0.0029066600000000, -0.0017829500000000 ] - [ 0.0041712600000000, -0.0028278200000000, -0.0019145400000000 ] - [ 0.0040862100000000, -0.0028857700000000, -0.0017623500000000 ] - [ 0.0017415300000000, -0.0018340200000000, -0.0012326600000000 ] - [ 0.0031688200000000, -0.0000027200000000, 0.0005915200000000 ] - [ 0.0020687600000000, -0.0014874900000000, -0.0014036500000000 ] - [ 0.0017233200000000, -0.0010185100000000, 0.0002128900000000 ] - [ -0.0030633400000000, -0.0015079900000000, 0.0011847500000000 ] - [ -0.0031126600000000, -0.0014323400000000, 0.0012145000000000 ] - [ -0.0030852400000000, -0.0014802500000000, 0.0011847000000000 ] - [ -0.0030676400000000, -0.0015408000000000, 0.0011378700000000 ] - [ -0.0031160800000000, 0.0016456400000000, 0.0011423200000000 ] - [ -0.0031097800000000, 0.0013647900000000, 0.0012019600000000 ] - [ -0.0030074900000000, 0.0014555800000000, 0.0011997500000000 ] - [ -0.0031562000000000, 0.0017039400000000, 0.0012221400000000 ] - [ 0.0031544500000000, 0.0015611600000000, -0.0010352400000000 ] - [ 0.0032347000000000, 0.0015236900000000, -0.0011019400000000 ] - [ 0.0030742900000000, 0.0016194300000000, -0.0012464800000000 ] - [ 0.0030294800000000, 0.0019603100000000, -0.0010034200000000 ] - [ 0.0026429900000000, 0.0066413200000000, 0.0004973600000000 ] - [ 0.0008700200000000, 0.0042902000000000, 0.0005735300000000 ] - [ 0.0003707400000000, 0.0054513400000000, 0.0012642100000000 ] - [ 0.0011361700000000, 0.0040501700000000, 0.0004788300000000 ] - [ -0.0009025200000000, 0.0040836100000000, -0.0006683400000000 ] - [ -0.0008942000000000, 0.0041025300000000, -0.0006823500000000 ] - [ -0.0008769300000000, 0.0040913800000000, -0.0006773700000000 ] - [ -0.0008967900000000, 0.0040899400000000, -0.0006672300000000 ] - [ -0.0006147900000000, -0.0038155600000000, -0.0008325100000000 ] - [ -0.0008254000000000, -0.0042710700000000, -0.0007901300000000 ] - [ -0.0006870100000000, -0.0038891400000000, -0.0008603000000000 ] - [ -0.0008727500000000, -0.0041818900000000, -0.0006751800000000 ] - [ 0.0009533600000000, -0.0039819800000000, 0.0007071000000000 ] - [ 0.0008686500000000, -0.0041195500000000, 0.0006831800000000 ] - [ 0.0009581300000000, -0.0040569100000000, 0.0006712000000000 ] - [ 0.0008799400000000, -0.0040601100000000, 0.0007265000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0029809800000000, -0.0037087400000000, 0.0074149200000000 ] - [ -0.0015455000000000, -0.0041565300000000, -0.0005720400000000 ] - [ -0.0018275400000000, -0.0034494800000000, 0.0014285200000000 ] - [ -0.0023759300000000, -0.0049166500000000, -0.0000599000000000 ] - [ 0.0011710100000000, -0.0044553100000000, 0.0006799300000000 ] - [ 0.0012130700000000, -0.0044381800000000, 0.0005981400000000 ] - [ 0.0012462800000000, -0.0043925300000000, 0.0005007300000000 ] - [ 0.0012021700000000, -0.0044102100000000, 0.0005591600000000 ] - [ 0.0018942500000000, 0.0045775600000000, 0.0000760600000000 ] - [ 0.0012840700000000, 0.0044032800000000, 0.0006077300000000 ] - [ 0.0011194200000000, 0.0041815800000000, 0.0008548900000000 ] - [ 0.0011551400000000, 0.0042811000000000, 0.0008337800000000 ] - [ -0.0010962700000000, 0.0044114500000000, -0.0005233900000000 ] - [ -0.0012187600000000, 0.0043658800000000, -0.0006073300000000 ] - [ -0.0009081400000000, 0.0041230800000000, -0.0007554900000000 ] - [ -0.0011453400000000, 0.0044789200000000, -0.0006462800000000 ] - [ -0.0200934900000000, 0.0269142900000000, -0.0215187800000000 ] - [ -0.0009348300000000, 0.0017466100000000, -0.0019117200000000 ] - [ -0.0024056500000000, 0.0016306300000000, -0.0023834300000000 ] - [ -0.0014484500000000, 0.0015147700000000, -0.0016131000000000 ] - [ 0.0011363800000000, 0.0016427100000000, 0.0018940000000000 ] - [ 0.0011620200000000, 0.0016366500000000, 0.0018979500000000 ] - [ 0.0011621900000000, 0.0016539800000000, 0.0018724600000000 ] - [ 0.0011532300000000, 0.0016321100000000, 0.0018792700000000 ] - [ 0.0011142800000000, -0.0015418300000000, 0.0019445800000000 ] - [ 0.0015171400000000, -0.0013773500000000, 0.0019095800000000 ] - [ 0.0006805300000000, -0.0003293300000000, 0.0024782200000000 ] - [ 0.0011504300000000, -0.0017253200000000, 0.0019174000000000 ] - [ -0.0011553800000000, -0.0016037200000000, -0.0018871800000000 ] - [ -0.0011329100000000, -0.0016872300000000, -0.0018376000000000 ] - [ -0.0012098800000000, -0.0018390400000000, -0.0016662200000000 ] - [ -0.0010819900000000, -0.0016834600000000, -0.0018789200000000 ] - [ -0.0152411400000000, 0.0357768100000000, 0.0275046100000000 ] - [ 0.0009923000000000, -0.0002393100000000, -0.0013890700000000 ] - [ 0.0009497900000000, -0.0002392000000000, -0.0023358800000000 ] - [ 0.0012177000000000, -0.0005814700000000, -0.0015270500000000 ] - [ -0.0007033500000000, -0.0004489500000000, 0.0015606200000000 ] - [ -0.0006822700000000, -0.0004573500000000, 0.0015803900000000 ] - [ -0.0006444100000000, -0.0006460200000000, 0.0013979900000000 ] - [ -0.0006825400000000, -0.0004768500000000, 0.0015670300000000 ] - [ -0.0006604400000000, 0.0004375900000000, 0.0016106500000000 ] - [ -0.0006309800000000, 0.0004470300000000, 0.0015543200000000 ] - [ -0.0007811000000000, 0.0002539600000000, 0.0013811900000000 ] - [ -0.0008327900000000, 0.0004422700000000, 0.0013212500000000 ] - [ 0.0007266200000000, 0.0003519400000000, -0.0009830100000000 ] - [ 0.0006985400000000, 0.0005164800000000, -0.0015544800000000 ] - [ 0.0012996400000000, 0.0012242800000000, -0.0021752300000000 ] - [ 0.0006330300000000, 0.0003882500000000, -0.0015976300000000 ] - [ 0.0309926500000000, -0.0684995800000000, -0.0107208700000000 ] - [ -0.0025109500000000, -0.0006554800000000, 0.0035996200000000 ] - [ -0.0030022200000000, -0.0007330500000000, 0.0035868700000000 ] - [ -0.0027033100000000, -0.0005822900000000, 0.0033802700000000 ] - [ 0.0026630000000000, -0.0007298700000000, -0.0034846900000000 ] - [ 0.0026711000000000, -0.0007259600000000, -0.0034639300000000 ] - [ 0.0026433400000000, -0.0006318000000000, -0.0035184500000000 ] - [ 0.0026636000000000, -0.0007084600000000, -0.0034989700000000 ] - [ 0.0025842700000000, 0.0006872100000000, -0.0034215200000000 ] - [ 0.0025857100000000, 0.0006611100000000, -0.0034795800000000 ] - [ 0.0024664500000000, 0.0008058500000000, -0.0041016900000000 ] - [ 0.0026589800000000, 0.0007807100000000, -0.0035314100000000 ] - [ -0.0027209500000000, 0.0004917800000000, 0.0035495700000000 ] - [ -0.0026654300000000, 0.0006860900000000, 0.0034682700000000 ] - [ -0.0027776900000000, 0.0004893100000000, 0.0035393800000000 ] - [ -0.0027525000000000, 0.0006871400000000, 0.0034166000000000 ] - [ 0.0047583200000000, 0.0032585200000000, -0.0019943400000000 ] - [ 0.0044687300000000, -0.0020850100000000, -0.0018103600000000 ] - [ 0.0045987500000000, 0.0032882800000000, -0.0012962700000000 ] - [ 0.0041040400000000, 0.0035505900000000, -0.0016828300000000 ] - [ -0.0041778400000000, 0.0028895600000000, 0.0018253700000000 ] - [ -0.0041586700000000, 0.0028859900000000, 0.0018420800000000 ] - [ -0.0041958600000000, 0.0029061400000000, 0.0018258200000000 ] - [ -0.0041422500000000, 0.0029367000000000, 0.0018221200000000 ] - [ -0.0045128500000000, -0.0025602100000000, 0.0012689600000000 ] - [ -0.0040319500000000, -0.0027991500000000, 0.0019033200000000 ] - [ -0.0042630900000000, -0.0028992300000000, 0.0018153700000000 ] - [ -0.0033822300000000, -0.0029748500000000, 0.0016701600000000 ] - [ 0.0042426000000000, -0.0028818600000000, -0.0018526300000000 ] - [ 0.0041265400000000, -0.0029247200000000, -0.0018012700000000 ] - [ 0.0041268400000000, -0.0027955300000000, -0.0019359200000000 ] - [ 0.0041726800000000, -0.0029516500000000, -0.0018005100000000 ] - [ 0.0027499500000000, -0.0018964200000000, -0.0012147400000000 ] - [ 0.0012813500000000, -0.0017101700000000, -0.0006365400000000 ] - [ 0.0029679900000000, 0.0001825700000000, -0.0026054000000000 ] - [ 0.0044913200000000, -0.0017484300000000, -0.0027912300000000 ] - [ -0.0030958100000000, -0.0015090100000000, 0.0011800400000000 ] - [ -0.0030038900000000, -0.0016245700000000, 0.0010977300000000 ] - [ -0.0030929900000000, -0.0014958900000000, 0.0011710600000000 ] - [ -0.0030697700000000, -0.0014240500000000, 0.0012160600000000 ] - [ -0.0031253800000000, 0.0016133100000000, 0.0011743600000000 ] - [ -0.0029776400000000, 0.0017250500000000, 0.0010966800000000 ] - [ -0.0030740500000000, 0.0014832300000000, 0.0011275500000000 ] - [ -0.0029893000000000, 0.0014019000000000, 0.0010517600000000 ] - [ 0.0028375200000000, 0.0017967400000000, -0.0011500200000000 ] - [ 0.0031402500000000, 0.0017293900000000, -0.0011248200000000 ] - [ 0.0031568900000000, 0.0015220100000000, -0.0012306800000000 ] - [ 0.0030054600000000, 0.0019737000000000, -0.0006568700000000 ] - [ -0.0007951600000000, 0.0064956600000000, -0.0037945500000000 ] - [ 0.0009477700000000, 0.0042371600000000, 0.0006494200000000 ] - [ 0.0006177300000000, 0.0047613800000000, 0.0029350500000000 ] - [ 0.0010538700000000, 0.0041751500000000, 0.0006249200000000 ] - [ -0.0008883700000000, 0.0040845500000000, -0.0007263600000000 ] - [ -0.0008991500000000, 0.0041020700000000, -0.0006730400000000 ] - [ -0.0009108400000000, 0.0041073900000000, -0.0006475000000000 ] - [ -0.0008847900000000, 0.0040931500000000, -0.0006719800000000 ] - [ -0.0010721700000000, -0.0024904600000000, -0.0011397500000000 ] - [ -0.0009766100000000, -0.0040345600000000, -0.0006851800000000 ] - [ -0.0010626600000000, -0.0044891100000000, -0.0002186000000000 ] - [ -0.0008070400000000, -0.0040074600000000, -0.0006224900000000 ] - [ 0.0008256300000000, -0.0039158800000000, 0.0006606800000000 ] - [ 0.0009441500000000, -0.0041339100000000, 0.0007148000000000 ] - [ 0.0008757900000000, -0.0040489300000000, 0.0006676400000000 ] - [ 0.0008790100000000, -0.0040509800000000, 0.0007018200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0053173500000000, -0.0051825800000000, -0.0084399400000000 ] - [ -0.0008452000000000, -0.0046647100000000, -0.0005724500000000 ] - [ -0.0005609400000000, -0.0053923700000000, -0.0025613400000000 ] - [ -0.0000146500000000, -0.0039128900000000, -0.0010822800000000 ] - [ 0.0012178200000000, -0.0043647000000000, 0.0004624500000000 ] - [ 0.0011759400000000, -0.0043822000000000, 0.0005421300000000 ] - [ 0.0011432500000000, -0.0044270000000000, 0.0006378800000000 ] - [ 0.0011861300000000, -0.0044097900000000, 0.0005806100000000 ] - [ 0.0005071500000000, 0.0042547600000000, 0.0010558800000000 ] - [ 0.0011047400000000, 0.0044175800000000, 0.0005329100000000 ] - [ 0.0012695200000000, 0.0046374900000000, 0.0002910700000000 ] - [ 0.0012334500000000, 0.0045372600000000, 0.0003076500000000 ] - [ -0.0012854200000000, 0.0044202600000000, -0.0006225800000000 ] - [ -0.0011708800000000, 0.0044555500000000, -0.0005316800000000 ] - [ -0.0014530400000000, 0.0046932500000000, -0.0003684800000000 ] - [ -0.0012430700000000, 0.0043445200000000, -0.0004968300000000 ] - [ 0.0171835600000000, -0.0233718200000000, 0.0171251900000000 ] - [ -0.0013709500000000, 0.0015190700000000, -0.0018592000000000 ] - [ 0.0000946200000000, 0.0016348500000000, -0.0013977600000000 ] - [ -0.0008548100000000, 0.0017532000000000, -0.0021551900000000 ] - [ 0.0011706400000000, 0.0016240200000000, 0.0018771100000000 ] - [ 0.0011453100000000, 0.0016298600000000, 0.0018737600000000 ] - [ 0.0011451400000000, 0.0016130400000000, 0.0018991400000000 ] - [ 0.0011546200000000, 0.0016346000000000, 0.0018917800000000 ] - [ 0.0011971100000000, -0.0017227400000000, 0.0018232800000000 ] - [ 0.0007901600000000, -0.0018908300000000, 0.0018633600000000 ] - [ 0.0016156000000000, -0.0029098900000000, 0.0013072000000000 ] - [ 0.0011575400000000, -0.0015421600000000, 0.0018540800000000 ] - [ -0.0011483900000000, -0.0016597000000000, -0.0018804600000000 ] - [ -0.0011726800000000, -0.0015778100000000, -0.0019321000000000 ] - [ -0.0010955400000000, -0.0014248500000000, -0.0021061600000000 ] - [ -0.0012254100000000, -0.0015828000000000, -0.0018918200000000 ] - [ 0.0172545300000000, -0.0377527400000000, -0.0320464700000000 ] - [ 0.0003879000000000, -0.0007138600000000, -0.0017205500000000 ] - [ 0.0004199100000000, -0.0007251400000000, -0.0007875900000000 ] - [ 0.0001542100000000, -0.0003728500000000, -0.0015839000000000 ] - [ -0.0006691900000000, -0.0005082300000000, 0.0015516200000000 ] - [ -0.0006898100000000, -0.0005003400000000, 0.0015317800000000 ] - [ -0.0007274500000000, -0.0003150300000000, 0.0017092300000000 ] - [ -0.0006899600000000, -0.0004811700000000, 0.0015448300000000 ] - [ -0.0007124400000000, 0.0005200200000000, 0.0015042100000000 ] - [ -0.0007406400000000, 0.0005103500000000, 0.0015588300000000 ] - [ -0.0005933300000000, 0.0006969400000000, 0.0017308800000000 ] - [ -0.0005436500000000, 0.0005152700000000, 0.0017905400000000 ] - [ 0.0006407800000000, 0.0005846700000000, -0.0021588300000000 ] - [ 0.0006737100000000, 0.0004434400000000, -0.0015558300000000 ] - [ 0.0000630500000000, -0.0002765500000000, -0.0009263200000000 ] - [ 0.0007408600000000, 0.0005693700000000, -0.0015131600000000 ] - [ -0.0363629500000000, 0.0678624000000000, 0.0195183500000000 ] - [ -0.0028179300000000, -0.0007500500000000, 0.0033843100000000 ] - [ -0.0023264300000000, -0.0006676300000000, 0.0033889900000000 ] - [ -0.0026241900000000, -0.0008270100000000, 0.0036001000000000 ] - [ 0.0026651400000000, -0.0006780900000000, -0.0034951400000000 ] - [ 0.0026571700000000, -0.0006818600000000, -0.0035159900000000 ] - [ 0.0026846100000000, -0.0007754700000000, -0.0034620600000000 ] - [ 0.0026646100000000, -0.0006996900000000, -0.0034809900000000 ] - [ 0.0027435100000000, 0.0007199000000000, -0.0035579300000000 ] - [ 0.0027443000000000, 0.0007455200000000, -0.0035003300000000 ] - [ 0.0028588700000000, 0.0006049700000000, -0.0028982200000000 ] - [ 0.0026699300000000, 0.0006265900000000, -0.0034505200000000 ] - [ -0.0026085600000000, 0.0009219400000000, 0.0034215500000000 ] - [ -0.0026622900000000, 0.0007197700000000, 0.0035131400000000 ] - [ -0.0025505600000000, 0.0009192200000000, 0.0034405800000000 ] - [ -0.0025765300000000, 0.0007210300000000, 0.0035623700000000 ] - [ 0.0035526300000000, 0.0025287600000000, -0.0016711200000000 ] - [ 0.0038617200000000, 0.0079012900000000, -0.0018118100000000 ] - [ 0.0037312400000000, 0.0025072400000000, -0.0023794200000000 ] - [ 0.0042199800000000, 0.0022413600000000, -0.0019735300000000 ] - [ -0.0041564200000000, 0.0029110100000000, 0.0018369700000000 ] - [ -0.0041752700000000, 0.0029139300000000, 0.0018204100000000 ] - [ -0.0041387500000000, 0.0028943200000000, 0.0018364000000000 ] - [ -0.0041906800000000, 0.0028639800000000, 0.0018399400000000 ] - [ -0.0038211700000000, -0.0032345500000000, 0.0024050900000000 ] - [ -0.0042988300000000, -0.0030002100000000, 0.0017597500000000 ] - [ -0.0040731900000000, -0.0029023300000000, 0.0018465000000000 ] - [ -0.0049347000000000, -0.0028274500000000, 0.0019874700000000 ] - [ 0.0040862400000000, -0.0029203400000000, -0.0018088400000000 ] - [ 0.0042070400000000, -0.0028784200000000, -0.0018574800000000 ] - [ 0.0042076800000000, -0.0030060700000000, -0.0017247300000000 ] - [ 0.0041586100000000, -0.0028485000000000, -0.0018626500000000 ] - [ 0.0033875400000000, -0.0011016900000000, -0.0011139900000000 ] - [ 0.0048344200000000, -0.0012954400000000, -0.0016889500000000 ] - [ 0.0032078500000000, -0.0032364900000000, 0.0003401300000000 ] - [ 0.0016498900000000, -0.0012383000000000, 0.0004637800000000 ] - [ -0.0030459000000000, -0.0014910400000000, 0.0011519100000000 ] - [ -0.0031357400000000, -0.0013780900000000, 0.0012322500000000 ] - [ -0.0030488600000000, -0.0015040300000000, 0.0011610600000000 ] - [ -0.0030717000000000, -0.0015749600000000, 0.0011169500000000 ] - [ -0.0030166300000000, 0.0013877300000000, 0.0011568900000000 ] - [ -0.0031639600000000, 0.0012789500000000, 0.0012364300000000 ] - [ -0.0030689400000000, 0.0015171400000000, 0.0012057900000000 ] - [ -0.0031510800000000, 0.0015990700000000, 0.0012820600000000 ] - [ 0.0032970100000000, 0.0012076200000000, -0.0011876300000000 ] - [ 0.0030061300000000, 0.0012687300000000, -0.0012090300000000 ] - [ 0.0029860800000000, 0.0014814000000000, -0.0011048500000000 ] - [ 0.0031335600000000, 0.0010360400000000, -0.0016694400000000 ] - [ 0.0025441100000000, 0.0017450800000000, 0.0051598800000000 ] - [ 0.0008338700000000, 0.0039606500000000, 0.0006926500000000 ] - [ 0.0011435400000000, 0.0034371700000000, -0.0015532500000000 ] - [ 0.0007214700000000, 0.0040238700000000, 0.0007143300000000 ] - [ -0.0008913700000000, 0.0041103700000000, -0.0006163800000000 ] - [ -0.0008796100000000, 0.0040928400000000, -0.0006694900000000 ] - [ -0.0008679500000000, 0.0040867000000000, -0.0006952900000000 ] - [ -0.0008938300000000, 0.0041018400000000, -0.0006702900000000 ] - [ -0.0006968700000000, -0.0056555500000000, -0.0002273900000000 ] - [ -0.0008034800000000, -0.0041604600000000, -0.0006581000000000 ] - [ -0.0007214300000000, -0.0037191600000000, -0.0011151000000000 ] - [ -0.0009712500000000, -0.0041874300000000, -0.0007218900000000 ] - [ 0.0009530300000000, -0.0042846300000000, 0.0006834400000000 ] - [ 0.0008356500000000, -0.0040622300000000, 0.0006279200000000 ] - [ 0.0008970400000000, -0.0041493700000000, 0.0006667600000000 ] - [ 0.0009001100000000, -0.0041465200000000, 0.0006411700000000 ]- atom: 49 displacement: [ -0.0041669031244200, 0.0000000000000000, 0.0090904850449081 ] forces: - [ 0.0006621900000000, -0.0081853900000000, 0.0130178300000000 ] - [ -0.0013253600000000, -0.0040695200000000, 0.0000688000000000 ] - [ -0.0011987200000000, -0.0067060500000000, -0.0033274100000000 ] - [ -0.0000919500000000, -0.0036928100000000, -0.0014889300000000 ] - [ 0.0012123800000000, -0.0043824700000000, 0.0005891600000000 ] - [ 0.0011859100000000, -0.0044372900000000, 0.0006043100000000 ] - [ 0.0011789600000000, -0.0044028300000000, 0.0005875600000000 ] - [ 0.0012096100000000, -0.0043965800000000, 0.0005621800000000 ] - [ 0.0008662400000000, 0.0040916400000000, 0.0007592700000000 ] - [ 0.0012666700000000, 0.0042932000000000, 0.0005043300000000 ] - [ 0.0012032100000000, 0.0045768800000000, 0.0005758500000000 ] - [ 0.0011863600000000, 0.0045235700000000, 0.0008921300000000 ] - [ -0.0011993000000000, 0.0046896900000000, -0.0009686800000000 ] - [ -0.0011677400000000, 0.0044002300000000, -0.0004178900000000 ] - [ -0.0010241600000000, 0.0042697000000000, -0.0008037600000000 ] - [ -0.0011675800000000, 0.0043227200000000, -0.0004287200000000 ] - [ 0.0039268800000000, -0.0018742300000000, 0.0129602700000000 ] - [ -0.0011430600000000, 0.0014454300000000, -0.0020873900000000 ] - [ -0.0017455800000000, 0.0013799500000000, -0.0011728600000000 ] - [ -0.0006927500000000, 0.0019851600000000, -0.0020605700000000 ] - [ 0.0011368100000000, 0.0016471600000000, 0.0018819700000000 ] - [ 0.0011681800000000, 0.0016284600000000, 0.0018991900000000 ] - [ 0.0011521100000000, 0.0016318200000000, 0.0018942500000000 ] - [ 0.0011615000000000, 0.0016451200000000, 0.0018873300000000 ] - [ 0.0012101000000000, -0.0016417400000000, 0.0020499000000000 ] - [ 0.0015001900000000, -0.0015631300000000, 0.0020499100000000 ] - [ 0.0012115400000000, -0.0009486700000000, 0.0019524200000000 ] - [ 0.0011288500000000, -0.0015840100000000, 0.0017941100000000 ] - [ -0.0010859900000000, -0.0015108100000000, -0.0017951500000000 ] - [ -0.0011416300000000, -0.0015993600000000, -0.0019091500000000 ] - [ -0.0012125700000000, -0.0017305600000000, -0.0017824300000000 ] - [ -0.0011152000000000, -0.0016925200000000, -0.0018672700000000 ] - [ -0.0126171400000000, 0.0333931500000000, 0.0281561200000000 ] - [ 0.0003520900000000, -0.0005930100000000, -0.0016093400000000 ] - [ 0.0007439600000000, -0.0003366000000000, -0.0006532000000000 ] - [ 0.0001422700000000, -0.0003908700000000, -0.0015178500000000 ] - [ -0.0006571400000000, -0.0005001900000000, 0.0015370900000000 ] - [ -0.0006948100000000, -0.0004622200000000, 0.0015592300000000 ] - [ -0.0006485200000000, -0.0004993000000000, 0.0015059900000000 ] - [ -0.0006992700000000, -0.0004771800000000, 0.0015650300000000 ] - [ -0.0006847400000000, 0.0004450100000000, 0.0015978900000000 ] - [ -0.0007216100000000, 0.0005231900000000, 0.0015130400000000 ] - [ -0.0008344500000000, 0.0006714000000000, 0.0017264800000000 ] - [ -0.0007094800000000, 0.0003581400000000, 0.0014716500000000 ] - [ 0.0009572900000000, 0.0001930700000000, -0.0010145800000000 ] - [ 0.0006919300000000, 0.0004671400000000, -0.0014915500000000 ] - [ 0.0006410200000000, 0.0010053100000000, -0.0014736400000000 ] - [ 0.0006813100000000, 0.0005315700000000, -0.0015996800000000 ] - [ 0.0054480900000000, -0.0277742300000000, -0.0660023300000000 ] - [ -0.0024705000000000, -0.0006705500000000, 0.0033870000000000 ] - [ -0.0020651500000000, -0.0004725200000000, 0.0026465200000000 ] - [ -0.0029744400000000, -0.0007880500000000, 0.0038444900000000 ] - [ 0.0026554100000000, -0.0007091700000000, -0.0035025200000000 ] - [ 0.0026652800000000, -0.0007246900000000, -0.0034761300000000 ] - [ 0.0026398300000000, -0.0006868600000000, -0.0034806800000000 ] - [ 0.0026641700000000, -0.0006961100000000, -0.0034903000000000 ] - [ 0.0027279800000000, 0.0007989600000000, -0.0034763600000000 ] - [ 0.0025920500000000, 0.0007462900000000, -0.0034638000000000 ] - [ 0.0025607200000000, 0.0002370100000000, -0.0039058300000000 ] - [ 0.0026846400000000, 0.0006698600000000, -0.0035623900000000 ] - [ -0.0027724300000000, 0.0006125600000000, 0.0034165700000000 ] - [ -0.0026352300000000, 0.0007335500000000, 0.0034889700000000 ] - [ -0.0027229000000000, 0.0006202400000000, 0.0034434300000000 ] - [ -0.0027026100000000, 0.0007242300000000, 0.0034579100000000 ] - [ 0.0037979400000000, 0.0032979900000000, -0.0009334000000000 ] - [ 0.0063246000000000, 0.0030463400000000, -0.0037215600000000 ] - [ 0.0038877200000000, 0.0026746700000000, -0.0012574000000000 ] - [ 0.0036396700000000, 0.0031428200000000, -0.0011868900000000 ] - [ -0.0041798500000000, 0.0028980400000000, 0.0018355400000000 ] - [ -0.0041470500000000, 0.0029055300000000, 0.0018336300000000 ] - [ -0.0041654900000000, 0.0029130200000000, 0.0018138500000000 ] - [ -0.0041656800000000, 0.0028900700000000, 0.0018363700000000 ] - [ -0.0045272900000000, -0.0025160400000000, 0.0015728100000000 ] - [ -0.0041960800000000, -0.0028935600000000, 0.0017930400000000 ] - [ -0.0041523400000000, -0.0029051900000000, 0.0018023000000000 ] - [ -0.0040221700000000, -0.0029631700000000, 0.0018732000000000 ] - [ 0.0041756300000000, -0.0028636200000000, -0.0018717500000000 ] - [ 0.0041965000000000, -0.0028959800000000, -0.0017208000000000 ] - [ 0.0041744700000000, -0.0028631900000000, -0.0019234200000000 ] - [ 0.0041594700000000, -0.0029304300000000, -0.0017181100000000 ] - [ 0.0021838000000000, -0.0016995000000000, -0.0011123600000000 ] - [ 0.0017546300000000, -0.0025420400000000, -0.0019452500000000 ] - [ 0.0017058400000000, -0.0019921400000000, -0.0006825500000000 ] - [ 0.0018625900000000, -0.0011720600000000, 0.0004349500000000 ] - [ -0.0030766800000000, -0.0015255200000000, 0.0011707200000000 ] - [ -0.0030729100000000, -0.0014865800000000, 0.0011463900000000 ] - [ -0.0030835100000000, -0.0014867300000000, 0.0011699900000000 ] - [ -0.0030496400000000, -0.0015420000000000, 0.0011294700000000 ] - [ -0.0031455200000000, 0.0015793800000000, 0.0010322500000000 ] - [ -0.0030909600000000, 0.0013361000000000, 0.0011583700000000 ] - [ -0.0030503100000000, 0.0014513800000000, 0.0011727800000000 ] - [ -0.0030751700000000, 0.0017392000000000, 0.0013568900000000 ] - [ 0.0028128100000000, 0.0016388700000000, -0.0013098500000000 ] - [ 0.0031773100000000, 0.0015176700000000, -0.0011653000000000 ] - [ 0.0030022700000000, 0.0014048500000000, -0.0010731300000000 ] - [ 0.0032469500000000, 0.0018563900000000, -0.0011291700000000 ] - [ 0.0028727300000000, 0.0037556400000000, 0.0117493600000000 ] - [ 0.0012005300000000, 0.0042756200000000, 0.0006063200000000 ] - [ 0.0002792400000000, 0.0056928500000000, 0.0010059100000000 ] - [ 0.0007092500000000, 0.0040970700000000, 0.0005498300000000 ] - [ -0.0009211700000000, 0.0040688200000000, -0.0006523400000000 ] - [ -0.0008861100000000, 0.0040963900000000, -0.0006804200000000 ] - [ -0.0008935100000000, 0.0040929000000000, -0.0006720800000000 ] - [ -0.0008845900000000, 0.0040797500000000, -0.0006749300000000 ] - [ -0.0007117100000000, -0.0043609600000000, -0.0004416600000000 ] - [ -0.0009364400000000, -0.0040137500000000, -0.0006880700000000 ] - [ -0.0009153600000000, -0.0042298400000000, -0.0004926500000000 ] - [ -0.0008710800000000, -0.0042297100000000, -0.0006666500000000 ] - [ 0.0008294200000000, -0.0041007500000000, 0.0007780800000000 ] - [ 0.0009071400000000, -0.0041292800000000, 0.0006708500000000 ] - [ 0.0009548300000000, -0.0040849200000000, 0.0006412800000000 ] - [ 0.0008715000000000, -0.0040863300000000, 0.0005677400000000 ]- atom: 49 displacement: [ 0.0041669031244200, 0.0000000000000000, -0.0090904850449081 ] forces: - [ -0.0030414800000000, -0.0006448800000000, -0.0143205000000000 ] - [ -0.0010602700000000, -0.0047571300000000, -0.0012094500000000 ] - [ -0.0011751500000000, -0.0021631400000000, 0.0021336800000000 ] - [ -0.0023051100000000, -0.0051290500000000, 0.0003482300000000 ] - [ 0.0011761500000000, -0.0044378600000000, 0.0005508700000000 ] - [ 0.0012024100000000, -0.0043836600000000, 0.0005353800000000 ] - [ 0.0012098700000000, -0.0044185200000000, 0.0005527600000000 ] - [ 0.0011790000000000, -0.0044240200000000, 0.0005777100000000 ] - [ 0.0015236300000000, 0.0047349900000000, 0.0003829100000000 ] - [ 0.0011204200000000, 0.0045283200000000, 0.0006354700000000 ] - [ 0.0011858500000000, 0.0042501300000000, 0.0005617900000000 ] - [ 0.0012018400000000, 0.0042976600000000, 0.0002455900000000 ] - [ -0.0011860400000000, 0.0041353800000000, -0.0001740900000000 ] - [ -0.0012195100000000, 0.0044204500000000, -0.0007215000000000 ] - [ -0.0013567800000000, 0.0045488800000000, -0.0003338200000000 ] - [ -0.0012207500000000, 0.0044998200000000, -0.0007129300000000 ] - [ -0.0063770600000000, 0.0050915300000000, -0.0165559600000000 ] - [ -0.0011613400000000, 0.0018253400000000, -0.0016823700000000 ] - [ -0.0005831300000000, 0.0018959900000000, -0.0025525800000000 ] - [ -0.0016108300000000, 0.0012879100000000, -0.0017102100000000 ] - [ 0.0011703600000000, 0.0016189000000000, 0.0018886200000000 ] - [ 0.0011392000000000, 0.0016374000000000, 0.0018721400000000 ] - [ 0.0011548800000000, 0.0016347000000000, 0.0018767500000000 ] - [ 0.0011461900000000, 0.0016210800000000, 0.0018834300000000 ] - [ 0.0010950500000000, -0.0016287400000000, 0.0017181500000000 ] - [ 0.0008056100000000, -0.0017041100000000, 0.0017204500000000 ] - [ 0.0011090800000000, -0.0023063000000000, 0.0018150800000000 ] - [ 0.0011784400000000, -0.0016820700000000, 0.0019755500000000 ] - [ -0.0012197600000000, -0.0017547900000000, -0.0019761500000000 ] - [ -0.0011650200000000, -0.0016668800000000, -0.0018605200000000 ] - [ -0.0010941500000000, -0.0015362700000000, -0.0019874900000000 ] - [ -0.0011925000000000, -0.0015741100000000, -0.0019033100000000 ] - [ 0.0142094800000000, -0.0356907000000000, -0.0321819800000000 ] - [ 0.0010250800000000, -0.0003640600000000, -0.0015056100000000 ] - [ 0.0006335500000000, -0.0006236600000000, -0.0024459700000000 ] - [ 0.0012337300000000, -0.0005634500000000, -0.0015891600000000 ] - [ -0.0007160500000000, -0.0004577700000000, 0.0015755900000000 ] - [ -0.0006782500000000, -0.0004956400000000, 0.0015530800000000 ] - [ -0.0007242600000000, -0.0004582700000000, 0.0016066000000000 ] - [ -0.0006735700000000, -0.0004808300000000, 0.0015469500000000 ] - [ -0.0006895200000000, 0.0005121800000000, 0.0015158400000000 ] - [ -0.0006518800000000, 0.0004339000000000, 0.0016004900000000 ] - [ -0.0005437800000000, 0.0002908800000000, 0.0013901600000000 ] - [ -0.0006637800000000, 0.0005999000000000, 0.0016415000000000 ] - [ 0.0004110800000000, 0.0007585000000000, -0.0021053000000000 ] - [ 0.0006808700000000, 0.0004904100000000, -0.0016196700000000 ] - [ 0.0007323200000000, -0.0000363100000000, -0.0016438300000000 ] - [ 0.0006909200000000, 0.0004255500000000, -0.0015136800000000 ] - [ -0.0108543400000000, 0.0277841300000000, 0.0740199800000000 ] - [ -0.0028605600000000, -0.0007384600000000, 0.0035936300000000 ] - [ -0.0032615500000000, -0.0009340300000000, 0.0043266900000000 ] - [ -0.0023578200000000, -0.0006211700000000, 0.0031342600000000 ] - [ 0.0026729400000000, -0.0006986300000000, -0.0034777400000000 ] - [ 0.0026626100000000, -0.0006832000000000, -0.0035041500000000 ] - [ 0.0026881700000000, -0.0007208800000000, -0.0034993100000000 ] - [ 0.0026636800000000, -0.0007121100000000, -0.0034898500000000 ] - [ 0.0026005000000000, 0.0006086100000000, -0.0035044700000000 ] - [ 0.0027370900000000, 0.0006612700000000, -0.0035169900000000 ] - [ 0.0027714100000000, 0.0011675300000000, -0.0030738200000000 ] - [ 0.0026434500000000, 0.0007387600000000, -0.0034170200000000 ] - [ -0.0025560000000000, 0.0007969200000000, 0.0035599800000000 ] - [ -0.0026928400000000, 0.0006741000000000, 0.0034918400000000 ] - [ -0.0026060400000000, 0.0007833700000000, 0.0035409600000000 ] - [ -0.0026257100000000, 0.0006844700000000, 0.0035225200000000 ] - [ 0.0045509900000000, 0.0025007800000000, -0.0027402100000000 ] - [ 0.0020186200000000, 0.0027823500000000, 0.0000818500000000 ] - [ 0.0044465500000000, 0.0031117000000000, -0.0024073200000000 ] - [ 0.0046937400000000, 0.0026535000000000, -0.0024862400000000 ] - [ -0.0041538400000000, 0.0029024300000000, 0.0018265500000000 ] - [ -0.0041867700000000, 0.0028948700000000, 0.0018283200000000 ] - [ -0.0041681200000000, 0.0028874900000000, 0.0018485500000000 ] - [ -0.0041680000000000, 0.0029097500000000, 0.0018260900000000 ] - [ -0.0038021200000000, -0.0032895900000000, 0.0020930000000000 ] - [ -0.0041380600000000, -0.0029091400000000, 0.0018696100000000 ] - [ -0.0041818800000000, -0.0028940100000000, 0.0018594400000000 ] - [ -0.0043189300000000, -0.0028342800000000, 0.0017933900000000 ] - [ 0.0041554800000000, -0.0029371600000000, -0.0017900400000000 ] - [ 0.0041369400000000, -0.0029053400000000, -0.0019407200000000 ] - [ 0.0041590800000000, -0.0029373000000000, -0.0017385600000000 ] - [ 0.0041746000000000, -0.0028686900000000, -0.0019448900000000 ] - [ 0.0039614400000000, -0.0013059400000000, -0.0012225600000000 ] - [ 0.0044257500000000, -0.0004632500000000, -0.0003902500000000 ] - [ 0.0044345700000000, -0.0010156100000000, -0.0016177000000000 ] - [ 0.0042366000000000, -0.0018223600000000, -0.0027512500000000 ] - [ -0.0030644800000000, -0.0014743500000000, 0.0011616100000000 ] - [ -0.0030693100000000, -0.0015125200000000, 0.0011867500000000 ] - [ -0.0030582500000000, -0.0015132100000000, 0.0011628700000000 ] - [ -0.0030923700000000, -0.0014578100000000, 0.0012040500000000 ] - [ -0.0029952600000000, 0.0014193400000000, 0.0013014600000000 ] - [ -0.0030525300000000, 0.0016651200000000, 0.0011757400000000 ] - [ -0.0030905700000000, 0.0015477700000000, 0.0011616700000000 ] - [ -0.0030656700000000, 0.0012685100000000, 0.0009818200000000 ] - [ 0.0033246300000000, 0.0013639800000000, -0.0010241000000000 ] - [ 0.0029623000000000, 0.0014814700000000, -0.0011664900000000 ] - [ 0.0031402100000000, 0.0015976200000000, -0.0012617600000000 ] - [ 0.0028966600000000, 0.0011449300000000, -0.0012044800000000 ] - [ -0.0011356100000000, 0.0044155400000000, -0.0105743500000000 ] - [ 0.0005765500000000, 0.0039213200000000, 0.0007376600000000 ] - [ 0.0015120300000000, 0.0025189800000000, 0.0003175000000000 ] - [ 0.0010687100000000, 0.0041000400000000, 0.0007945700000000 ] - [ -0.0008581400000000, 0.0041265400000000, -0.0006896400000000 ] - [ -0.0008928000000000, 0.0040987400000000, -0.0006620000000000 ] - [ -0.0008858200000000, 0.0041026600000000, -0.0006702700000000 ] - [ -0.0008941400000000, 0.0041158400000000, -0.0006674700000000 ] - [ -0.0010706800000000, -0.0038362600000000, -0.0008950300000000 ] - [ -0.0008431600000000, -0.0041810600000000, -0.0006534900000000 ] - [ -0.0008609200000000, -0.0039686300000000, -0.0008529600000000 ] - [ -0.0009071200000000, -0.0039660700000000, -0.0006757300000000 ] - [ 0.0009485500000000, -0.0040966200000000, 0.0005645400000000 ] - [ 0.0008718100000000, -0.0040661000000000, 0.0006713700000000 ] - [ 0.0008211900000000, -0.0041146500000000, 0.0006988900000000 ] - [ 0.0009075300000000, -0.0041095600000000, 0.0007749200000000 ]- atom: 65 displacement: [ 0.0099957998660507, 0.0000000000000000, 0.0002898017216333 ] forces: - [ 0.0000045700000000, -0.0053631700000000, 0.0016443200000000 ] - [ 0.0039598600000000, -0.0047190500000000, -0.0045423500000000 ] - [ -0.0012519300000000, -0.0042788200000000, -0.0011185700000000 ] - [ 0.0000441100000000, -0.0055463500000000, 0.0016995200000000 ] - [ 0.0012033600000000, -0.0044049800000000, 0.0005437300000000 ] - [ 0.0011845300000000, -0.0043995000000000, 0.0005921200000000 ] - [ 0.0011894800000000, -0.0044143800000000, 0.0005967900000000 ] - [ 0.0012067200000000, -0.0043843500000000, 0.0005363100000000 ] - [ 0.0012414300000000, 0.0039233700000000, 0.0005747700000000 ] - [ 0.0011062000000000, 0.0046860200000000, 0.0004409500000000 ] - [ 0.0012397600000000, 0.0044805000000000, 0.0004611900000000 ] - [ 0.0011810800000000, 0.0043142100000000, 0.0004885700000000 ] - [ -0.0010220700000000, 0.0046343000000000, -0.0008858800000000 ] - [ -0.0010533100000000, 0.0042426100000000, -0.0002473500000000 ] - [ -0.0011286600000000, 0.0044112400000000, -0.0007335700000000 ] - [ -0.0010925900000000, 0.0045442700000000, -0.0004324700000000 ] - [ -0.0006033400000000, 0.0008507500000000, -0.0009215200000000 ] - [ 0.0535825000000000, 0.0231583600000000, 0.0006009100000000 ] - [ -0.0013169400000000, 0.0017379400000000, -0.0020442600000000 ] - [ -0.0008440300000000, 0.0014474900000000, -0.0017696300000000 ] - [ 0.0011389700000000, 0.0016385800000000, 0.0018811400000000 ] - [ 0.0011778400000000, 0.0016396200000000, 0.0019000400000000 ] - [ 0.0011370600000000, 0.0016422700000000, 0.0018775600000000 ] - [ 0.0011648000000000, 0.0016338200000000, 0.0018991400000000 ] - [ 0.0009342500000000, -0.0011993600000000, 0.0027552900000000 ] - [ 0.0012919500000000, -0.0017371000000000, 0.0015452300000000 ] - [ 0.0011105900000000, -0.0017407700000000, 0.0018917000000000 ] - [ 0.0011247100000000, -0.0017511100000000, 0.0019182000000000 ] - [ -0.0011163600000000, -0.0016042500000000, -0.0018871400000000 ] - [ -0.0011792800000000, -0.0016503100000000, -0.0018837700000000 ] - [ -0.0012522200000000, -0.0017090700000000, -0.0018091100000000 ] - [ -0.0011631200000000, -0.0015051600000000, -0.0019504400000000 ] - [ 0.0007916600000000, -0.0007984800000000, -0.0027112000000000 ] - [ -0.0017252700000000, 0.0016876400000000, -0.0012629300000000 ] - [ 0.0010839000000000, -0.0006225900000000, -0.0013057900000000 ] - [ 0.0009007700000000, -0.0002632800000000, -0.0011497200000000 ] - [ -0.0006898200000000, -0.0004676300000000, 0.0015638300000000 ] - [ -0.0006835700000000, -0.0004675800000000, 0.0015481400000000 ] - [ -0.0006881000000000, -0.0004820400000000, 0.0015885900000000 ] - [ -0.0007086800000000, -0.0004769700000000, 0.0015048400000000 ] - [ -0.0004541800000000, 0.0002528300000000, 0.0017118400000000 ] - [ -0.0007241200000000, 0.0005390600000000, 0.0015899300000000 ] - [ -0.0006791300000000, 0.0005399200000000, 0.0016431800000000 ] - [ -0.0009069600000000, 0.0003756300000000, 0.0015134000000000 ] - [ 0.0003326400000000, 0.0004047900000000, -0.0015776700000000 ] - [ 0.0007364200000000, 0.0006354300000000, -0.0013900700000000 ] - [ 0.0007967200000000, 0.0007316000000000, -0.0018220700000000 ] - [ 0.0005873800000000, 0.0004671100000000, -0.0015731300000000 ] - [ -0.0033551400000000, -0.0001138600000000, 0.0027901300000000 ] - [ 0.0095116700000000, -0.0003876200000000, 0.0113694900000000 ] - [ -0.0032420600000000, -0.0002576900000000, 0.0029400100000000 ] - [ -0.0017275100000000, -0.0007570300000000, 0.0033630200000000 ] - [ 0.0026815600000000, -0.0006930900000000, -0.0034961000000000 ] - [ 0.0026448000000000, -0.0007125400000000, -0.0034773300000000 ] - [ 0.0026658200000000, -0.0006757100000000, -0.0034883700000000 ] - [ 0.0026713000000000, -0.0007278600000000, -0.0034855000000000 ] - [ 0.0027733300000000, 0.0003433300000000, -0.0038472900000000 ] - [ 0.0027059800000000, 0.0008397100000000, -0.0035051300000000 ] - [ 0.0026930300000000, 0.0006097800000000, -0.0034617900000000 ] - [ 0.0030574900000000, 0.0014721800000000, -0.0031525600000000 ] - [ -0.0026653700000000, 0.0007462300000000, 0.0034959600000000 ] - [ -0.0025869000000000, 0.0006955900000000, 0.0035201800000000 ] - [ -0.0027277000000000, 0.0006268300000000, 0.0034719700000000 ] - [ -0.0026081100000000, 0.0007427400000000, 0.0035521100000000 ] - [ -0.0870413400000000, -0.0081837200000000, 0.0067990700000000 ] - [ 0.0040155800000000, 0.0031411100000000, -0.0017854100000000 ] - [ 0.0033617600000000, 0.0030025100000000, -0.0019932700000000 ] - [ 0.0042358700000000, 0.0027858000000000, -0.0018372600000000 ] - [ -0.0041696500000000, 0.0028977100000000, 0.0018366500000000 ] - [ -0.0041699400000000, 0.0028974300000000, 0.0018171400000000 ] - [ -0.0041394200000000, 0.0029024500000000, 0.0018242500000000 ] - [ -0.0041827600000000, 0.0028847200000000, 0.0018250700000000 ] - [ -0.0043218100000000, -0.0029376500000000, 0.0018988400000000 ] - [ -0.0041063100000000, -0.0029393800000000, 0.0016709200000000 ] - [ -0.0040093800000000, -0.0029193600000000, 0.0017161500000000 ] - [ -0.0043076300000000, -0.0028616500000000, 0.0018778900000000 ] - [ 0.0040910400000000, -0.0029381700000000, -0.0017958800000000 ] - [ 0.0042139500000000, -0.0029131300000000, -0.0018423000000000 ] - [ 0.0040873900000000, -0.0029016700000000, -0.0017201600000000 ] - [ 0.0042114000000000, -0.0030326100000000, -0.0017405200000000 ] - [ 0.0158011700000000, -0.0159478900000000, -0.0130629300000000 ] - [ 0.0026960700000000, -0.0013738800000000, -0.0017363400000000 ] - [ 0.0032052100000000, -0.0011683600000000, -0.0016691200000000 ] - [ 0.0030576800000000, -0.0017002700000000, -0.0007575000000000 ] - [ -0.0030728300000000, -0.0015230300000000, 0.0011166500000000 ] - [ -0.0030758300000000, -0.0014924600000000, 0.0011877000000000 ] - [ -0.0030855100000000, -0.0014817300000000, 0.0011651700000000 ] - [ -0.0030563900000000, -0.0015144000000000, 0.0011642700000000 ] - [ -0.0031670900000000, 0.0014799400000000, 0.0011727100000000 ] - [ -0.0031153200000000, 0.0015400300000000, 0.0011672400000000 ] - [ -0.0029866400000000, 0.0014971400000000, 0.0011917900000000 ] - [ -0.0031109000000000, 0.0015431500000000, 0.0012105100000000 ] - [ 0.0027986300000000, 0.0011058500000000, -0.0013243200000000 ] - [ 0.0031619900000000, 0.0015528400000000, -0.0012059500000000 ] - [ 0.0028815600000000, 0.0014783200000000, -0.0013555400000000 ] - [ 0.0031937800000000, 0.0014937000000000, -0.0012466100000000 ] - [ 0.0006079100000000, 0.0042665100000000, 0.0003667100000000 ] - [ 0.0080020300000000, 0.0070218200000000, -0.0057848300000000 ] - [ 0.0010523400000000, 0.0040915200000000, 0.0009507800000000 ] - [ 0.0008194500000000, 0.0042381100000000, 0.0013666200000000 ] - [ -0.0008931000000000, 0.0040923800000000, -0.0006708900000000 ] - [ -0.0008885900000000, 0.0040854500000000, -0.0006782200000000 ] - [ -0.0009192300000000, 0.0040999900000000, -0.0006667200000000 ] - [ -0.0008799500000000, 0.0040873700000000, -0.0006667600000000 ] - [ -0.0009616100000000, -0.0036375200000000, -0.0006914900000000 ] - [ -0.0010118600000000, -0.0045446500000000, -0.0003354900000000 ] - [ -0.0008206900000000, -0.0039857500000000, -0.0008171300000000 ] - [ -0.0010391300000000, -0.0042831700000000, -0.0007209500000000 ] - [ 0.0007642200000000, -0.0041170100000000, 0.0007568200000000 ] - [ 0.0008517200000000, -0.0039880000000000, 0.0005670000000000 ] - [ 0.0009150900000000, -0.0041031800000000, 0.0007201900000000 ] - [ 0.0008453100000000, -0.0040812600000000, 0.0006540900000000 ]- atom: 65 displacement: [ -0.0099957998660507, 0.0000000000000000, -0.0002898017216333 ] forces: - [ -0.0024255400000000, -0.0034318700000000, -0.0028538900000000 ] - [ -0.0063404800000000, -0.0041515600000000, 0.0033320000000000 ] - [ -0.0011572600000000, -0.0045479000000000, -0.0000040600000000 ] - [ -0.0024510500000000, -0.0032462100000000, -0.0028228100000000 ] - [ 0.0011847900000000, -0.0044159400000000, 0.0005963300000000 ] - [ 0.0012042200000000, -0.0044220800000000, 0.0005478400000000 ] - [ 0.0011991100000000, -0.0044069200000000, 0.0005425600000000 ] - [ 0.0011822300000000, -0.0044369200000000, 0.0006034700000000 ] - [ 0.0011432600000000, 0.0048978100000000, 0.0005656100000000 ] - [ 0.0012855200000000, 0.0041333600000000, 0.0006984900000000 ] - [ 0.0011488200000000, 0.0043383000000000, 0.0006770000000000 ] - [ 0.0012086400000000, 0.0045067900000000, 0.0006516800000000 ] - [ -0.0013700000000000, 0.0041825500000000, -0.0002453500000000 ] - [ -0.0013341300000000, 0.0045802600000000, -0.0008986900000000 ] - [ -0.0012615900000000, 0.0044119900000000, -0.0004109300000000 ] - [ -0.0013019200000000, 0.0042765100000000, -0.0007111500000000 ] - [ -0.0017245000000000, 0.0024330200000000, -0.0028771600000000 ] - [ -0.0535819300000000, -0.0183603100000000, -0.0040653000000000 ] - [ -0.0009890000000000, 0.0015251400000000, -0.0017260900000000 ] - [ -0.0014501400000000, 0.0018263500000000, -0.0020162400000000 ] - [ 0.0011685500000000, 0.0016271700000000, 0.0018897200000000 ] - [ 0.0011288600000000, 0.0016259600000000, 0.0018708500000000 ] - [ 0.0011706000000000, 0.0016236200000000, 0.0018935900000000 ] - [ 0.0011422800000000, 0.0016320800000000, 0.0018713200000000 ] - [ 0.0013741500000000, -0.0020738800000000, 0.0010181600000000 ] - [ 0.0010082400000000, -0.0015340000000000, 0.0022251800000000 ] - [ 0.0011969700000000, -0.0015241500000000, 0.0018788700000000 ] - [ 0.0011828200000000, -0.0015202100000000, 0.0018524100000000 ] - [ -0.0011916000000000, -0.0016629300000000, -0.0018829600000000 ] - [ -0.0011295300000000, -0.0016163000000000, -0.0018870800000000 ] - [ -0.0010524000000000, -0.0015543200000000, -0.0019643500000000 ] - [ -0.0011444200000000, -0.0017630300000000, -0.0018184700000000 ] - [ 0.0006111500000000, -0.0001277400000000, -0.0003691400000000 ] - [ 0.0030744500000000, -0.0025984400000000, -0.0018288800000000 ] - [ 0.0002926100000000, -0.0003326900000000, -0.0018084200000000 ] - [ 0.0004725900000000, -0.0006959500000000, -0.0019796400000000 ] - [ -0.0006834500000000, -0.0004902300000000, 0.0015488700000000 ] - [ -0.0006894900000000, -0.0004898100000000, 0.0015653500000000 ] - [ -0.0006850300000000, -0.0004757400000000, 0.0015234900000000 ] - [ -0.0006640200000000, -0.0004808600000000, 0.0016079400000000 ] - [ -0.0009192600000000, 0.0007066200000000, 0.0013996700000000 ] - [ -0.0006475500000000, 0.0004175000000000, 0.0015234700000000 ] - [ -0.0006943100000000, 0.0004170600000000, 0.0014685300000000 ] - [ -0.0004695700000000, 0.0005828600000000, 0.0016030800000000 ] - [ 0.0010483500000000, 0.0005577900000000, -0.0015309100000000 ] - [ 0.0006325100000000, 0.0003226200000000, -0.0017226500000000 ] - [ 0.0005735000000000, 0.0002205100000000, -0.0012860900000000 ] - [ 0.0007843200000000, 0.0004918200000000, -0.0015405600000000 ] - [ -0.0019494700000000, -0.0013094900000000, 0.0042045300000000 ] - [ -0.0145988000000000, -0.0009947600000000, -0.0042955300000000 ] - [ -0.0020847200000000, -0.0011561000000000, 0.0040482700000000 ] - [ -0.0036106400000000, -0.0006493400000000, 0.0036175100000000 ] - [ 0.0026465400000000, -0.0007146900000000, -0.0034837600000000 ] - [ 0.0026838500000000, -0.0006950900000000, -0.0035030100000000 ] - [ 0.0026624700000000, -0.0007328700000000, -0.0034916700000000 ] - [ 0.0026570900000000, -0.0006797700000000, -0.0034948100000000 ] - [ 0.0025538400000000, 0.0010673200000000, -0.0031334800000000 ] - [ 0.0026241900000000, 0.0005685100000000, -0.0034761700000000 ] - [ 0.0026354100000000, 0.0008002000000000, -0.0035188700000000 ] - [ 0.0022785700000000, -0.0000707000000000, -0.0038384900000000 ] - [ -0.0026621400000000, 0.0006591300000000, 0.0034865100000000 ] - [ -0.0027414800000000, 0.0007111300000000, 0.0034588200000000 ] - [ -0.0025986600000000, 0.0007817400000000, 0.0035115300000000 ] - [ -0.0027213700000000, 0.0006637100000000, 0.0034277800000000 ] - [ 0.0926171000000000, 0.0124500100000000, -0.0105926200000000 ] - [ 0.0043144200000000, 0.0026518000000000, -0.0018719800000000 ] - [ 0.0049725600000000, 0.0027946900000000, -0.0016590300000000 ] - [ 0.0040989600000000, 0.0030147400000000, -0.0018323700000000 ] - [ -0.0041645200000000, 0.0029024000000000, 0.0018253800000000 ] - [ -0.0041638400000000, 0.0029032700000000, 0.0018448400000000 ] - [ -0.0041950100000000, 0.0028980100000000, 0.0018379500000000 ] - [ -0.0041508000000000, 0.0029162000000000, 0.0018370700000000 ] - [ -0.0040103600000000, -0.0028603200000000, 0.0017641300000000 ] - [ -0.0042221700000000, -0.0028684700000000, 0.0020012100000000 ] - [ -0.0043259100000000, -0.0028809800000000, 0.0019453700000000 ] - [ -0.0040253500000000, -0.0029398200000000, 0.0017841100000000 ] - [ 0.0042472500000000, -0.0028620200000000, -0.0018670600000000 ] - [ 0.0041177400000000, -0.0028871800000000, -0.0018180600000000 ] - [ 0.0042479500000000, -0.0029009300000000, -0.0019415700000000 ] - [ 0.0041213400000000, -0.0027651000000000, -0.0019235300000000 ] - [ -0.0096331700000000, 0.0127916000000000, 0.0105865200000000 ] - [ 0.0034625000000000, -0.0016258800000000, -0.0005787100000000 ] - [ 0.0029280000000000, -0.0018407800000000, -0.0006464800000000 ] - [ 0.0031016900000000, -0.0013115300000000, -0.0015634000000000 ] - [ -0.0030692800000000, -0.0014770800000000, 0.0012166500000000 ] - [ -0.0030659000000000, -0.0015076500000000, 0.0011449500000000 ] - [ -0.0030568900000000, -0.0015178000000000, 0.0011685300000000 ] - [ -0.0030858200000000, -0.0014849700000000, 0.0011691900000000 ] - [ -0.0029730600000000, 0.0015215100000000, 0.0011602400000000 ] - [ -0.0030255600000000, 0.0014604400000000, 0.0011643900000000 ] - [ -0.0031556900000000, 0.0015036000000000, 0.0011423700000000 ] - [ -0.0030306300000000, 0.0014558800000000, 0.0011214600000000 ] - [ 0.0033469200000000, 0.0018984400000000, -0.0010108500000000 ] - [ 0.0029779600000000, 0.0014480000000000, -0.0011264400000000 ] - [ 0.0032657800000000, 0.0015232700000000, -0.0009790900000000 ] - [ 0.0029481300000000, 0.0015104000000000, -0.0010867200000000 ] - [ 0.0011767100000000, 0.0039233800000000, 0.0009842100000000 ] - [ -0.0060220700000000, 0.0013027400000000, 0.0070047500000000 ] - [ 0.0007250400000000, 0.0041041800000000, 0.0003845300000000 ] - [ 0.0009419400000000, 0.0039418200000000, 0.0000080800000000 ] - [ -0.0008859000000000, 0.0041034800000000, -0.0006712900000000 ] - [ -0.0008906800000000, 0.0041105800000000, -0.0006643500000000 ] - [ -0.0008593300000000, 0.0040956100000000, -0.0006757800000000 ] - [ -0.0008993700000000, 0.0041090700000000, -0.0006754000000000 ] - [ -0.0008126300000000, -0.0045626300000000, -0.0006523800000000 ] - [ -0.0007704700000000, -0.0036488500000000, -0.0010071900000000 ] - [ -0.0009586300000000, -0.0042108700000000, -0.0005240400000000 ] - [ -0.0007405900000000, -0.0039122200000000, -0.0006223000000000 ] - [ 0.0010176800000000, -0.0040798500000000, 0.0005829000000000 ] - [ 0.0009272300000000, -0.0042065200000000, 0.0007756200000000 ] - [ 0.0008645900000000, -0.0040926500000000, 0.0006230100000000 ] - [ 0.0009371000000000, -0.0041176400000000, 0.0006893600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008376000000000, -0.0049175000000000, 0.0008506400000000 ] - [ -0.0101791600000000, -0.0038234000000000, 0.0017843700000000 ] - [ -0.0008798800000000, -0.0041632100000000, -0.0005143500000000 ] - [ -0.0023031600000000, -0.0034588200000000, 0.0013711200000000 ] - [ 0.0012015000000000, -0.0044354000000000, 0.0005743900000000 ] - [ 0.0011749200000000, -0.0044454800000000, 0.0005929600000000 ] - [ 0.0011793200000000, -0.0043987100000000, 0.0005615700000000 ] - [ 0.0011875500000000, -0.0044128900000000, 0.0005666100000000 ] - [ 0.0012007500000000, 0.0052978700000000, 0.0006424000000000 ] - [ 0.0012467500000000, 0.0041061200000000, 0.0005774100000000 ] - [ 0.0011676300000000, 0.0043752400000000, 0.0006022800000000 ] - [ 0.0011856100000000, 0.0044256400000000, 0.0006439600000000 ] - [ -0.0011638200000000, 0.0044870700000000, -0.0006561700000000 ] - [ -0.0012887000000000, 0.0043852600000000, -0.0006264600000000 ] - [ -0.0011662800000000, 0.0043346100000000, -0.0006016100000000 ] - [ -0.0012929600000000, 0.0040880600000000, -0.0009243500000000 ] - [ -0.0011611600000000, 0.0015225200000000, -0.0014961000000000 ] - [ 0.0250663400000000, 0.0271204500000000, -0.0011138800000000 ] - [ -0.0011423700000000, 0.0016843300000000, -0.0020012600000000 ] - [ -0.0000284600000000, 0.0017224800000000, -0.0009181600000000 ] - [ 0.0011667900000000, 0.0016424700000000, 0.0018902300000000 ] - [ 0.0011345200000000, 0.0016280000000000, 0.0018841300000000 ] - [ 0.0011438400000000, 0.0016126100000000, 0.0018712200000000 ] - [ 0.0011522600000000, 0.0016219500000000, 0.0018720400000000 ] - [ 0.0012854100000000, -0.0014166000000000, 0.0003215500000000 ] - [ 0.0010851100000000, -0.0018417000000000, 0.0021309000000000 ] - [ 0.0011658900000000, -0.0015980600000000, 0.0019559300000000 ] - [ 0.0012194300000000, -0.0016496800000000, 0.0018720100000000 ] - [ -0.0011960800000000, -0.0016857500000000, -0.0019457000000000 ] - [ -0.0011448700000000, -0.0016103200000000, -0.0018873300000000 ] - [ -0.0012154200000000, -0.0017018300000000, -0.0018585100000000 ] - [ -0.0012369700000000, -0.0018858800000000, -0.0016876400000000 ] - [ 0.0016314300000000, 0.0012857600000000, -0.0024960700000000 ] - [ 0.0015357500000000, -0.0005817500000000, 0.0001979500000000 ] - [ 0.0008657400000000, -0.0006952800000000, -0.0014117500000000 ] - [ 0.0009510100000000, -0.0007921100000000, -0.0041307600000000 ] - [ -0.0006732600000000, -0.0005237700000000, 0.0015444300000000 ] - [ -0.0007007600000000, -0.0004679000000000, 0.0015786100000000 ] - [ -0.0006983700000000, -0.0004691700000000, 0.0015595500000000 ] - [ -0.0006811900000000, -0.0004754800000000, 0.0015719900000000 ] - [ -0.0007537400000000, 0.0005827100000000, 0.0014450700000000 ] - [ -0.0006761800000000, 0.0004793900000000, 0.0014243300000000 ] - [ -0.0006411900000000, 0.0004466400000000, 0.0015118800000000 ] - [ -0.0007359800000000, 0.0004862400000000, 0.0014535900000000 ] - [ 0.0008958200000000, 0.0007825100000000, -0.0013684400000000 ] - [ 0.0002745400000000, 0.0009662900000000, -0.0011376200000000 ] - [ 0.0006919900000000, 0.0005327000000000, -0.0016818500000000 ] - [ 0.0005664500000000, 0.0007248100000000, -0.0015668700000000 ] - [ -0.0034941800000000, -0.0003446200000000, 0.0035415800000000 ] - [ -0.0030671500000000, -0.0056916100000000, 0.0034729800000000 ] - [ -0.0030122600000000, -0.0003218700000000, 0.0030942700000000 ] - [ -0.0029345100000000, -0.0000540700000000, 0.0036414400000000 ] - [ 0.0026634700000000, -0.0007148400000000, -0.0034880000000000 ] - [ 0.0026820200000000, -0.0007178700000000, -0.0034878300000000 ] - [ 0.0026659100000000, -0.0006979600000000, -0.0035034300000000 ] - [ 0.0026555000000000, -0.0006678900000000, -0.0034833900000000 ] - [ 0.0024443800000000, 0.0010420100000000, -0.0031651800000000 ] - [ 0.0027099400000000, 0.0008036300000000, -0.0034594100000000 ] - [ 0.0025781600000000, 0.0007053600000000, -0.0035350700000000 ] - [ 0.0025671600000000, 0.0006262400000000, -0.0036139500000000 ] - [ -0.0025924200000000, 0.0008090900000000, 0.0034825300000000 ] - [ -0.0026520800000000, 0.0006507600000000, 0.0035308700000000 ] - [ -0.0026834100000000, 0.0007223200000000, 0.0034423600000000 ] - [ -0.0026687900000000, 0.0006814200000000, 0.0034825200000000 ] - [ -0.0058228400000000, -0.0627409600000000, -0.0337970400000000 ] - [ 0.0044124500000000, 0.0029912000000000, -0.0018990500000000 ] - [ 0.0042610800000000, 0.0028085400000000, -0.0014336300000000 ] - [ 0.0040507600000000, 0.0029217900000000, -0.0018200900000000 ] - [ -0.0041647900000000, 0.0028998300000000, 0.0018262300000000 ] - [ -0.0041639000000000, 0.0028996900000000, 0.0018290900000000 ] - [ -0.0041691500000000, 0.0029152700000000, 0.0018276100000000 ] - [ -0.0041512000000000, 0.0029001400000000, 0.0018295400000000 ] - [ -0.0042046200000000, -0.0027319100000000, 0.0017769700000000 ] - [ -0.0042012800000000, -0.0028829900000000, 0.0019417900000000 ] - [ -0.0041857600000000, -0.0029012300000000, 0.0017800600000000 ] - [ -0.0041289900000000, -0.0028960300000000, 0.0018632000000000 ] - [ 0.0041691200000000, -0.0030727000000000, -0.0017830800000000 ] - [ 0.0043005600000000, -0.0029070000000000, -0.0017966000000000 ] - [ 0.0042028900000000, -0.0030748400000000, -0.0017601600000000 ] - [ 0.0041790500000000, -0.0029088400000000, -0.0018439400000000 ] - [ -0.0072749200000000, 0.0345500300000000, 0.0281762800000000 ] - [ 0.0026204700000000, -0.0016209800000000, -0.0015957000000000 ] - [ 0.0035147700000000, -0.0012392500000000, -0.0019846100000000 ] - [ 0.0026961600000000, -0.0011951700000000, -0.0013669000000000 ] - [ -0.0030902600000000, -0.0015214300000000, 0.0011825600000000 ] - [ -0.0030680900000000, -0.0014849400000000, 0.0011875500000000 ] - [ -0.0030868900000000, -0.0014903400000000, 0.0011905100000000 ] - [ -0.0030571100000000, -0.0015270500000000, 0.0011484400000000 ] - [ -0.0030441900000000, 0.0015021900000000, 0.0010686500000000 ] - [ -0.0030898200000000, 0.0013858700000000, 0.0013506500000000 ] - [ -0.0030932900000000, 0.0015216700000000, 0.0011075200000000 ] - [ -0.0030951400000000, 0.0014853000000000, 0.0011135100000000 ] - [ 0.0030847900000000, 0.0021282500000000, -0.0019458800000000 ] - [ 0.0030717500000000, 0.0015317900000000, -0.0011675700000000 ] - [ 0.0026376500000000, 0.0012161000000000, -0.0008638600000000 ] - [ 0.0031469400000000, 0.0014132400000000, -0.0011430700000000 ] - [ 0.0008659100000000, 0.0041640100000000, 0.0004827700000000 ] - [ 0.0060295600000000, 0.0063083600000000, -0.0012454600000000 ] - [ 0.0008532200000000, 0.0041753900000000, 0.0005645400000000 ] - [ -0.0006182900000000, 0.0047866700000000, 0.0020097400000000 ] - [ -0.0008931400000000, 0.0041146500000000, -0.0006660700000000 ] - [ -0.0008821700000000, 0.0041065600000000, -0.0006748700000000 ] - [ -0.0008758200000000, 0.0040956000000000, -0.0006640700000000 ] - [ -0.0008790000000000, 0.0041183000000000, -0.0006740800000000 ] - [ -0.0014269400000000, -0.0040496900000000, -0.0002813800000000 ] - [ -0.0005321500000000, -0.0039548800000000, -0.0010125200000000 ] - [ -0.0009305100000000, -0.0041104600000000, -0.0006698900000000 ] - [ -0.0009451900000000, -0.0042281700000000, -0.0006713500000000 ] - [ 0.0008652500000000, -0.0040503600000000, 0.0006892900000000 ] - [ 0.0009357200000000, -0.0039250900000000, 0.0007053400000000 ] - [ 0.0008113000000000, -0.0041106800000000, 0.0006490400000000 ] - [ 0.0009255300000000, -0.0040365700000000, 0.0006794900000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015486400000000, -0.0039118100000000, -0.0019921300000000 ] - [ 0.0076621100000000, -0.0050595500000000, -0.0028827200000000 ] - [ -0.0015003400000000, -0.0046586900000000, -0.0006275300000000 ] - [ -0.0000914000000000, -0.0053871800000000, -0.0025072500000000 ] - [ 0.0011872300000000, -0.0043842900000000, 0.0005641200000000 ] - [ 0.0012124800000000, -0.0043747800000000, 0.0005475000000000 ] - [ 0.0012093300000000, -0.0044215600000000, 0.0005786100000000 ] - [ 0.0012009200000000, -0.0044073300000000, 0.0005733500000000 ] - [ 0.0011899200000000, 0.0035502000000000, 0.0005021500000000 ] - [ 0.0011463600000000, 0.0047094000000000, 0.0005640000000000 ] - [ 0.0012213400000000, 0.0044454000000000, 0.0005350000000000 ] - [ 0.0012032800000000, 0.0043952200000000, 0.0004953500000000 ] - [ -0.0012218700000000, 0.0043360400000000, -0.0004864400000000 ] - [ -0.0011003000000000, 0.0044470500000000, -0.0005231300000000 ] - [ -0.0012224100000000, 0.0044858000000000, -0.0005361400000000 ] - [ -0.0011260500000000, 0.0047285700000000, -0.0002270400000000 ] - [ -0.0011490300000000, 0.0017428200000000, -0.0022759100000000 ] - [ -0.0265893200000000, -0.0236080500000000, -0.0026407200000000 ] - [ -0.0011683700000000, 0.0015819300000000, -0.0017731400000000 ] - [ -0.0022666100000000, 0.0015418500000000, -0.0028560900000000 ] - [ 0.0011407500000000, 0.0016238400000000, 0.0018807300000000 ] - [ 0.0011727800000000, 0.0016384600000000, 0.0018869900000000 ] - [ 0.0011636700000000, 0.0016541100000000, 0.0019000300000000 ] - [ 0.0011546300000000, 0.0016447300000000, 0.0018987700000000 ] - [ 0.0010201000000000, -0.0018351800000000, 0.0034190700000000 ] - [ 0.0012205900000000, -0.0014269600000000, 0.0016435700000000 ] - [ 0.0011432600000000, -0.0016696200000000, 0.0018163700000000 ] - [ 0.0010923000000000, -0.0016200200000000, 0.0019006300000000 ] - [ -0.0011109000000000, -0.0015806600000000, -0.0018251500000000 ] - [ -0.0011664500000000, -0.0016537700000000, -0.0018838700000000 ] - [ -0.0010934700000000, -0.0015633700000000, -0.0019129000000000 ] - [ -0.0010705400000000, -0.0013782700000000, -0.0020859800000000 ] - [ -0.0003353300000000, -0.0022987100000000, -0.0006002000000000 ] - [ -0.0001487100000000, -0.0003782600000000, -0.0032824800000000 ] - [ 0.0005024900000000, -0.0002611000000000, -0.0016973100000000 ] - [ 0.0004174900000000, -0.0001512200000000, 0.0010222300000000 ] - [ -0.0006991300000000, -0.0004351900000000, 0.0015668300000000 ] - [ -0.0006715400000000, -0.0004898400000000, 0.0015340100000000 ] - [ -0.0006742000000000, -0.0004883800000000, 0.0015530500000000 ] - [ -0.0006910600000000, -0.0004822500000000, 0.0015400100000000 ] - [ -0.0006201900000000, 0.0003722500000000, 0.0016678400000000 ] - [ -0.0006982700000000, 0.0004785300000000, 0.0016860800000000 ] - [ -0.0007310400000000, 0.0005118400000000, 0.0016010600000000 ] - [ -0.0006415200000000, 0.0004729300000000, 0.0016616200000000 ] - [ 0.0004860000000000, 0.0001803500000000, -0.0017422700000000 ] - [ 0.0010942400000000, 0.0000025400000000, -0.0019670700000000 ] - [ 0.0006814400000000, 0.0004289600000000, -0.0014332900000000 ] - [ 0.0008036500000000, 0.0002308200000000, -0.0015488300000000 ] - [ -0.0018282400000000, -0.0010743600000000, 0.0034278500000000 ] - [ -0.0022721100000000, 0.0042950300000000, 0.0035466600000000 ] - [ -0.0022966200000000, -0.0011025100000000, 0.0039028500000000 ] - [ -0.0023915500000000, -0.0013629900000000, 0.0033524000000000 ] - [ 0.0026645400000000, -0.0006930900000000, -0.0034923600000000 ] - [ 0.0026462300000000, -0.0006898200000000, -0.0034925000000000 ] - [ 0.0026622100000000, -0.0007096400000000, -0.0034770200000000 ] - [ 0.0026734200000000, -0.0007404100000000, -0.0034968200000000 ] - [ 0.0028804000000000, 0.0003676400000000, -0.0038163400000000 ] - [ 0.0026183700000000, 0.0006026800000000, -0.0035183900000000 ] - [ 0.0027483700000000, 0.0007022500000000, -0.0034445700000000 ] - [ 0.0027672000000000, 0.0007739800000000, -0.0033805500000000 ] - [ -0.0027386000000000, 0.0005987000000000, 0.0034970100000000 ] - [ -0.0026787200000000, 0.0007540600000000, 0.0034510000000000 ] - [ -0.0026423900000000, 0.0006841700000000, 0.0035419700000000 ] - [ -0.0026568400000000, 0.0007278500000000, 0.0034983700000000 ] - [ 0.0129041300000000, 0.0694105200000000, 0.0313531400000000 ] - [ 0.0039188700000000, 0.0028090200000000, -0.0017635400000000 ] - [ 0.0040759500000000, 0.0029997700000000, -0.0022302900000000 ] - [ 0.0042800800000000, 0.0028808300000000, -0.0018389400000000 ] - [ -0.0041697100000000, 0.0029002500000000, 0.0018361000000000 ] - [ -0.0041697000000000, 0.0029007700000000, 0.0018332300000000 ] - [ -0.0041647200000000, 0.0028851900000000, 0.0018343600000000 ] - [ -0.0041826700000000, 0.0029002300000000, 0.0018327400000000 ] - [ -0.0041301400000000, -0.0030672400000000, 0.0018867700000000 ] - [ -0.0041238900000000, -0.0029183400000000, 0.0017228100000000 ] - [ -0.0041499800000000, -0.0028982800000000, 0.0018812700000000 ] - [ -0.0042050600000000, -0.0029046900000000, 0.0017996600000000 ] - [ 0.0041709800000000, -0.0027220500000000, -0.0018837700000000 ] - [ 0.0040347900000000, -0.0028929700000000, -0.0018654700000000 ] - [ 0.0041306900000000, -0.0027244400000000, -0.0019020400000000 ] - [ 0.0041522500000000, -0.0028948300000000, -0.0018174000000000 ] - [ 0.0140626700000000, -0.0385973100000000, -0.0319226700000000 ] - [ 0.0035210300000000, -0.0013737700000000, -0.0007336300000000 ] - [ 0.0026388000000000, -0.0017665000000000, -0.0003530400000000 ] - [ 0.0034357000000000, -0.0017978000000000, -0.0009703000000000 ] - [ -0.0030508000000000, -0.0014801500000000, 0.0011493500000000 ] - [ -0.0030733400000000, -0.0015142500000000, 0.0011445600000000 ] - [ -0.0030549700000000, -0.0015092200000000, 0.0011417800000000 ] - [ -0.0030837800000000, -0.0014735600000000, 0.0011836900000000 ] - [ -0.0030971700000000, 0.0014999600000000, 0.0012634500000000 ] - [ -0.0030555300000000, 0.0016094600000000, 0.0009881400000000 ] - [ -0.0030485800000000, 0.0014786600000000, 0.0012263300000000 ] - [ -0.0030479600000000, 0.0015153000000000, 0.0012183200000000 ] - [ 0.0030563600000000, 0.0008639600000000, -0.0003743000000000 ] - [ 0.0030696000000000, 0.0014707400000000, -0.0011637600000000 ] - [ 0.0035301200000000, 0.0017634800000000, -0.0014845500000000 ] - [ 0.0029923500000000, 0.0015865300000000, -0.0011893200000000 ] - [ 0.0009156400000000, 0.0040351700000000, 0.0008595600000000 ] - [ -0.0042395800000000, 0.0019338200000000, 0.0026212300000000 ] - [ 0.0009232600000000, 0.0040223100000000, 0.0007764200000000 ] - [ 0.0023754000000000, 0.0034143600000000, -0.0006277800000000 ] - [ -0.0008860000000000, 0.0040802000000000, -0.0006756800000000 ] - [ -0.0008967500000000, 0.0040889100000000, -0.0006677600000000 ] - [ -0.0009037900000000, 0.0040994700000000, -0.0006781900000000 ] - [ -0.0008998400000000, 0.0040777500000000, -0.0006677200000000 ] - [ -0.0003620800000000, -0.0041508700000000, -0.0010472400000000 ] - [ -0.0012388600000000, -0.0042272200000000, -0.0003288500000000 ] - [ -0.0008497500000000, -0.0040849500000000, -0.0006714800000000 ] - [ -0.0008350600000000, -0.0039705000000000, -0.0006723800000000 ] - [ 0.0009128800000000, -0.0041465400000000, 0.0006527600000000 ] - [ 0.0008420600000000, -0.0042750100000000, 0.0006387900000000 ] - [ 0.0009663400000000, -0.0040856900000000, 0.0006922900000000 ] - [ 0.0008644000000000, -0.0041616300000000, 0.0006624700000000 ]- atom: 65 displacement: [ -0.0041669031244200, 0.0000000000000000, 0.0090904850449081 ] forces: - [ -0.0013018900000000, -0.0035148400000000, -0.0020892600000000 ] - [ -0.0126363300000000, -0.0082943200000000, 0.0069339500000000 ] - [ -0.0015234500000000, -0.0042619300000000, -0.0001587700000000 ] - [ 0.0010389300000000, -0.0070947100000000, -0.0022814300000000 ] - [ 0.0011885800000000, -0.0044195100000000, 0.0005960900000000 ] - [ 0.0011693400000000, -0.0044161200000000, 0.0005623100000000 ] - [ 0.0012036800000000, -0.0044029500000000, 0.0005315900000000 ] - [ 0.0011837300000000, -0.0044178800000000, 0.0005688300000000 ] - [ 0.0007852400000000, 0.0043932600000000, 0.0002960700000000 ] - [ 0.0013114700000000, 0.0040377100000000, 0.0005385900000000 ] - [ 0.0012203700000000, 0.0044091800000000, 0.0005995000000000 ] - [ 0.0010761300000000, 0.0045487200000000, 0.0006709400000000 ] - [ -0.0013100500000000, 0.0043038900000000, -0.0004949800000000 ] - [ -0.0008830200000000, 0.0046703700000000, -0.0008336100000000 ] - [ -0.0013370000000000, 0.0043662000000000, -0.0004934900000000 ] - [ -0.0012378000000000, 0.0042497200000000, -0.0008799100000000 ] - [ -0.0014577700000000, 0.0021899500000000, -0.0024646500000000 ] - [ -0.0157152300000000, -0.0017392400000000, 0.0042982000000000 ] - [ -0.0010572500000000, 0.0014484000000000, -0.0019828700000000 ] - [ -0.0015986100000000, 0.0014293700000000, -0.0007613100000000 ] - [ 0.0011688300000000, 0.0016281700000000, 0.0018924700000000 ] - [ 0.0011383400000000, 0.0016332300000000, 0.0018895900000000 ] - [ 0.0011592600000000, 0.0016454300000000, 0.0018772100000000 ] - [ 0.0011538900000000, 0.0016350200000000, 0.0018860200000000 ] - [ 0.0012591200000000, -0.0017058100000000, 0.0024900800000000 ] - [ 0.0010180800000000, -0.0014538400000000, 0.0023509500000000 ] - [ 0.0010763800000000, -0.0015833800000000, 0.0019281100000000 ] - [ 0.0014765900000000, -0.0016977900000000, 0.0017256300000000 ] - [ -0.0011929700000000, -0.0017097200000000, -0.0019246200000000 ] - [ -0.0012510400000000, -0.0015151100000000, -0.0018799000000000 ] - [ -0.0011794600000000, -0.0016241400000000, -0.0019100100000000 ] - [ -0.0011419900000000, -0.0017370400000000, -0.0017501500000000 ] - [ 0.0011077500000000, -0.0006558200000000, 0.0003175700000000 ] - [ 0.0021367600000000, -0.0014703200000000, -0.0009714100000000 ] - [ 0.0009854000000000, -0.0006748000000000, -0.0011799600000000 ] - [ 0.0004522500000000, -0.0001719500000000, 0.0007959700000000 ] - [ -0.0007111900000000, -0.0004708400000000, 0.0015399700000000 ] - [ -0.0006816000000000, -0.0004716900000000, 0.0015655300000000 ] - [ -0.0007025300000000, -0.0004897400000000, 0.0015478700000000 ] - [ -0.0006681500000000, -0.0004746600000000, 0.0015922700000000 ] - [ -0.0006298200000000, 0.0006731300000000, 0.0015859200000000 ] - [ -0.0006514100000000, 0.0004959200000000, 0.0015173000000000 ] - [ -0.0006808300000000, 0.0004371000000000, 0.0015211700000000 ] - [ -0.0005758700000000, 0.0005477400000000, 0.0015654600000000 ] - [ 0.0009940800000000, 0.0006538600000000, -0.0014712000000000 ] - [ 0.0005407400000000, 0.0008393100000000, -0.0016611700000000 ] - [ 0.0006314400000000, 0.0003739200000000, -0.0014370200000000 ] - [ 0.0005889300000000, 0.0005059300000000, -0.0016307800000000 ] - [ -0.0031789600000000, -0.0011128800000000, 0.0043327500000000 ] - [ -0.0029490900000000, -0.0008144100000000, 0.0004808400000000 ] - [ -0.0029332000000000, -0.0003944100000000, 0.0040658900000000 ] - [ -0.0027016500000000, -0.0005503000000000, 0.0043562200000000 ] - [ 0.0026587000000000, -0.0007030500000000, -0.0034818700000000 ] - [ 0.0026756500000000, -0.0007101600000000, -0.0034913000000000 ] - [ 0.0026783100000000, -0.0007106800000000, -0.0035014600000000 ] - [ 0.0026545800000000, -0.0006853900000000, -0.0034898800000000 ] - [ 0.0026154900000000, 0.0003292200000000, -0.0036063500000000 ] - [ 0.0026816000000000, 0.0007126400000000, -0.0035064800000000 ] - [ 0.0026270900000000, 0.0007290300000000, -0.0035429800000000 ] - [ 0.0023202000000000, 0.0002341900000000, -0.0036790800000000 ] - [ -0.0025845700000000, 0.0007827300000000, 0.0034304800000000 ] - [ -0.0027621600000000, 0.0006781600000000, 0.0035619200000000 ] - [ -0.0025960200000000, 0.0007561300000000, 0.0034766700000000 ] - [ -0.0027345000000000, 0.0006618900000000, 0.0035535700000000 ] - [ 0.0506188800000000, -0.0221190000000000, -0.0521957700000000 ] - [ 0.0042578600000000, 0.0027339700000000, -0.0013942500000000 ] - [ 0.0043791100000000, 0.0032247000000000, -0.0027389400000000 ] - [ 0.0041405800000000, 0.0029559200000000, -0.0019762600000000 ] - [ -0.0041607700000000, 0.0029058800000000, 0.0018291900000000 ] - [ -0.0041781500000000, 0.0029034400000000, 0.0018207200000000 ] - [ -0.0041854100000000, 0.0029025600000000, 0.0018478500000000 ] - [ -0.0041659000000000, 0.0029084800000000, 0.0018318400000000 ] - [ -0.0040374500000000, -0.0029344500000000, 0.0017432600000000 ] - [ -0.0043475400000000, -0.0027848700000000, 0.0020728100000000 ] - [ -0.0043372500000000, -0.0029394900000000, 0.0018182000000000 ] - [ -0.0040659800000000, -0.0028872600000000, 0.0018347300000000 ] - [ 0.0043010100000000, -0.0029488800000000, -0.0017779100000000 ] - [ 0.0042307000000000, -0.0028820500000000, -0.0018142000000000 ] - [ 0.0042301200000000, -0.0029483600000000, -0.0018064300000000 ] - [ 0.0041362300000000, -0.0028765400000000, -0.0018573600000000 ] - [ -0.0089301300000000, 0.0313805500000000, 0.0264978100000000 ] - [ 0.0033443300000000, -0.0014048600000000, -0.0008210100000000 ] - [ 0.0023825300000000, -0.0013498200000000, -0.0007571200000000 ] - [ 0.0032349300000000, -0.0015637400000000, -0.0010207300000000 ] - [ -0.0030772700000000, -0.0015056000000000, 0.0011769800000000 ] - [ -0.0030620100000000, -0.0015066100000000, 0.0011553000000000 ] - [ -0.0030523100000000, -0.0014980800000000, 0.0011574300000000 ] - [ -0.0030630100000000, -0.0014732000000000, 0.0011855800000000 ] - [ -0.0030164800000000, 0.0015249800000000, 0.0011241200000000 ] - [ -0.0031067300000000, 0.0014623000000000, 0.0009307800000000 ] - [ -0.0030496000000000, 0.0014846100000000, 0.0012026600000000 ] - [ -0.0030533300000000, 0.0014541600000000, 0.0011899900000000 ] - [ 0.0030411400000000, 0.0019894200000000, -0.0011479500000000 ] - [ 0.0030059400000000, 0.0014619600000000, -0.0011295500000000 ] - [ 0.0025719700000000, 0.0010984000000000, -0.0011136700000000 ] - [ 0.0031186500000000, 0.0015605600000000, -0.0012012000000000 ] - [ 0.0010043000000000, 0.0039669900000000, 0.0006794300000000 ] - [ -0.0097728900000000, 0.0035958000000000, 0.0068973200000000 ] - [ 0.0007816700000000, 0.0042933700000000, 0.0003789500000000 ] - [ 0.0010402500000000, 0.0057965100000000, 0.0011437600000000 ] - [ -0.0008839500000000, 0.0040981700000000, -0.0006788100000000 ] - [ -0.0008926600000000, 0.0041082700000000, -0.0006763900000000 ] - [ -0.0008742900000000, 0.0040914600000000, -0.0006723200000000 ] - [ -0.0008898000000000, 0.0041206300000000, -0.0006732500000000 ] - [ -0.0004642300000000, -0.0039777000000000, -0.0004751000000000 ] - [ -0.0004733500000000, -0.0037093900000000, -0.0007656400000000 ] - [ -0.0008651900000000, -0.0041233200000000, -0.0006697000000000 ] - [ -0.0007935900000000, -0.0040782700000000, -0.0007369700000000 ] - [ 0.0009626000000000, -0.0040678400000000, 0.0006168800000000 ] - [ 0.0008403800000000, -0.0040825500000000, 0.0008030000000000 ] - [ 0.0008612400000000, -0.0041333800000000, 0.0006505000000000 ] - [ 0.0009033200000000, -0.0040779400000000, 0.0006239400000000 ]- atom: 65 displacement: [ 0.0041669031244200, 0.0000000000000000, -0.0090904850449081 ] forces: - [ -0.0010844300000000, -0.0053056900000000, 0.0009552100000000 ] - [ 0.0103612000000000, -0.0005472300000000, -0.0081986600000000 ] - [ -0.0008661400000000, -0.0045638400000000, -0.0009807200000000 ] - [ -0.0033931900000000, -0.0017765300000000, 0.0010964200000000 ] - [ 0.0011995800000000, -0.0044012200000000, 0.0005440300000000 ] - [ 0.0012200100000000, -0.0044046100000000, 0.0005769500000000 ] - [ 0.0011850100000000, -0.0044169800000000, 0.0006069200000000 ] - [ 0.0012049200000000, -0.0044022000000000, 0.0005703100000000 ] - [ 0.0015987700000000, 0.0044242300000000, 0.0008344600000000 ] - [ 0.0010765900000000, 0.0047863900000000, 0.0006003800000000 ] - [ 0.0011685900000000, 0.0044108400000000, 0.0005415700000000 ] - [ 0.0013110600000000, 0.0042760800000000, 0.0004680000000000 ] - [ -0.0010778600000000, 0.0045173300000000, -0.0006447400000000 ] - [ -0.0015052100000000, 0.0041552800000000, -0.0003116700000000 ] - [ -0.0010535400000000, 0.0044539200000000, -0.0006459100000000 ] - [ -0.0011595800000000, 0.0045684200000000, -0.0002635100000000 ] - [ -0.0008546800000000, 0.0010870900000000, -0.0013111200000000 ] - [ 0.0133982200000000, 0.0049659200000000, -0.0078318700000000 ] - [ -0.0012519500000000, 0.0018224600000000, -0.0017889500000000 ] - [ -0.0007377100000000, 0.0018458200000000, -0.0029538000000000 ] - [ 0.0011382300000000, 0.0016378200000000, 0.0018785600000000 ] - [ 0.0011686200000000, 0.0016324600000000, 0.0018819800000000 ] - [ 0.0011482900000000, 0.0016209200000000, 0.0018935400000000 ] - [ 0.0011531900000000, 0.0016308900000000, 0.0018849800000000 ] - [ 0.0010498900000000, -0.0015539200000000, 0.0012884700000000 ] - [ 0.0012881400000000, -0.0018147800000000, 0.0014159300000000 ] - [ 0.0012313900000000, -0.0016820800000000, 0.0018423700000000 ] - [ 0.0008358600000000, -0.0015663900000000, 0.0020453500000000 ] - [ -0.0011141200000000, -0.0015569600000000, -0.0018461900000000 ] - [ -0.0010570500000000, -0.0017500300000000, -0.0018926500000000 ] - [ -0.0011288600000000, -0.0016416500000000, -0.0018613600000000 ] - [ -0.0011660200000000, -0.0015296600000000, -0.0020202000000000 ] - [ 0.0002374500000000, -0.0002983800000000, -0.0034075000000000 ] - [ -0.0007875300000000, 0.0005081000000000, -0.0021709300000000 ] - [ 0.0003867500000000, -0.0002840800000000, -0.0019352800000000 ] - [ 0.0009389400000000, -0.0007827700000000, -0.0038575600000000 ] - [ -0.0006625000000000, -0.0004855000000000, 0.0015733100000000 ] - [ -0.0006911900000000, -0.0004855100000000, 0.0015468800000000 ] - [ -0.0006706000000000, -0.0004683200000000, 0.0015646500000000 ] - [ -0.0007045300000000, -0.0004829600000000, 0.0015197100000000 ] - [ -0.0007444300000000, 0.0002909400000000, 0.0015272400000000 ] - [ -0.0007220000000000, 0.0004610700000000, 0.0015964400000000 ] - [ -0.0006929900000000, 0.0005196500000000, 0.0015909900000000 ] - [ -0.0007990500000000, 0.0004108900000000, 0.0015494500000000 ] - [ 0.0003834200000000, 0.0003063700000000, -0.0016384900000000 ] - [ 0.0008323600000000, 0.0001181200000000, -0.0014536600000000 ] - [ 0.0007419900000000, 0.0005855600000000, -0.0016770700000000 ] - [ 0.0007844000000000, 0.0004513800000000, -0.0014793600000000 ] - [ -0.0021545200000000, -0.0003166900000000, 0.0026505100000000 ] - [ -0.0024081400000000, -0.0005625300000000, 0.0065062600000000 ] - [ -0.0023923900000000, -0.0010175700000000, 0.0029078200000000 ] - [ -0.0026155300000000, -0.0008630500000000, 0.0026134700000000 ] - [ 0.0026699100000000, -0.0007048400000000, -0.0034975700000000 ] - [ 0.0026524900000000, -0.0006974900000000, -0.0034889900000000 ] - [ 0.0026501300000000, -0.0006966200000000, -0.0034784800000000 ] - [ 0.0026736000000000, -0.0007220200000000, -0.0034902400000000 ] - [ 0.0027142200000000, 0.0010740000000000, -0.0033733200000000 ] - [ 0.0026462800000000, 0.0006935600000000, -0.0034727700000000 ] - [ 0.0027014500000000, 0.0006783900000000, -0.0034382600000000 ] - [ 0.0030102900000000, 0.0011697000000000, -0.0033063800000000 ] - [ -0.0027445500000000, 0.0006246900000000, 0.0035492400000000 ] - [ -0.0025667500000000, 0.0007290100000000, 0.0034179600000000 ] - [ -0.0027306300000000, 0.0006513100000000, 0.0035062100000000 ] - [ -0.0025937900000000, 0.0007468600000000, 0.0034256500000000 ] - [ -0.0430261200000000, 0.0293031400000000, 0.0492380800000000 ] - [ 0.0040797200000000, 0.0030625200000000, -0.0022678000000000 ] - [ 0.0039588500000000, 0.0025773200000000, -0.0009270600000000 ] - [ 0.0041935500000000, 0.0028428900000000, -0.0016849200000000 ] - [ -0.0041730600000000, 0.0028945000000000, 0.0018331800000000 ] - [ -0.0041558900000000, 0.0028970900000000, 0.0018417700000000 ] - [ -0.0041487200000000, 0.0028979400000000, 0.0018143700000000 ] - [ -0.0041681300000000, 0.0028923100000000, 0.0018305500000000 ] - [ -0.0042948500000000, -0.0028653600000000, 0.0019211200000000 ] - [ -0.0039845000000000, -0.0030161100000000, 0.0015809900000000 ] - [ -0.0039974300000000, -0.0028621500000000, 0.0018437500000000 ] - [ -0.0042684500000000, -0.0029129300000000, 0.0018256900000000 ] - [ 0.0040356900000000, -0.0028498000000000, -0.0018866000000000 ] - [ 0.0041026400000000, -0.0029173100000000, -0.0018479500000000 ] - [ 0.0041014700000000, -0.0028557700000000, -0.0018527100000000 ] - [ 0.0041967600000000, -0.0029246600000000, -0.0018046000000000 ] - [ 0.0155933000000000, -0.0356776900000000, -0.0295677200000000 ] - [ 0.0027885800000000, -0.0015899400000000, -0.0015128400000000 ] - [ 0.0037456400000000, -0.0016502700000000, -0.0015717100000000 ] - [ 0.0029055000000000, -0.0014350600000000, -0.0013156900000000 ] - [ -0.0030646000000000, -0.0014938800000000, 0.0011557200000000 ] - [ -0.0030793100000000, -0.0014932300000000, 0.0011771800000000 ] - [ -0.0030892400000000, -0.0015015700000000, 0.0011748100000000 ] - [ -0.0030786300000000, -0.0015249700000000, 0.0011477400000000 ] - [ -0.0031251700000000, 0.0014738100000000, 0.0012098100000000 ] - [ -0.0030396300000000, 0.0015376300000000, 0.0014045100000000 ] - [ -0.0030923700000000, 0.0015133200000000, 0.0011322700000000 ] - [ -0.0030876800000000, 0.0015444400000000, 0.0011445000000000 ] - [ 0.0031035200000000, 0.0010205800000000, -0.0011882800000000 ] - [ 0.0031351300000000, 0.0015372600000000, -0.0012024200000000 ] - [ 0.0035807200000000, 0.0018946600000000, -0.0012204100000000 ] - [ 0.0030235000000000, 0.0014384500000000, -0.0011315600000000 ] - [ 0.0007739000000000, 0.0042290500000000, 0.0006649500000000 ] - [ 0.0117141500000000, 0.0045860400000000, -0.0056388000000000 ] - [ 0.0009981500000000, 0.0039029500000000, 0.0009646300000000 ] - [ 0.0007510000000000, 0.0024157300000000, 0.0001688500000000 ] - [ -0.0008949100000000, 0.0040973800000000, -0.0006635700000000 ] - [ -0.0008863700000000, 0.0040874500000000, -0.0006661200000000 ] - [ -0.0009047900000000, 0.0041037700000000, -0.0006700300000000 ] - [ -0.0008891500000000, 0.0040752100000000, -0.0006688300000000 ] - [ -0.0013046800000000, -0.0042157600000000, -0.0008587000000000 ] - [ -0.0013101300000000, -0.0044903000000000, -0.0005784000000000 ] - [ -0.0009132600000000, -0.0040724600000000, -0.0006729400000000 ] - [ -0.0009861800000000, -0.0041226200000000, -0.0006065300000000 ] - [ 0.0008161400000000, -0.0041280700000000, 0.0007256100000000 ] - [ 0.0009384800000000, -0.0041151100000000, 0.0005406400000000 ] - [ 0.0009174000000000, -0.0040622300000000, 0.0006922600000000 ] - [ 0.0008797100000000, -0.0041216000000000, 0.0007192300000000 ]- atom: 81 displacement: [ 0.0099957998660507, 0.0000000000000000, 0.0002898017216333 ] forces: - [ -0.0015718600000000, -0.0045530700000000, -0.0002251900000000 ] - [ 0.0535986200000000, 0.0158795900000000, -0.0061171700000000 ] - [ -0.0012806800000000, -0.0043334100000000, -0.0008126900000000 ] - [ -0.0010859300000000, -0.0044408200000000, -0.0004406200000000 ] - [ 0.0012159600000000, -0.0044431000000000, 0.0005727600000000 ] - [ 0.0011433200000000, -0.0044447000000000, 0.0005652800000000 ] - [ 0.0012255500000000, -0.0044793600000000, 0.0005721800000000 ] - [ 0.0012002200000000, -0.0044278200000000, 0.0005621600000000 ] - [ 0.0013333600000000, 0.0046583300000000, 0.0006226300000000 ] - [ 0.0013749300000000, 0.0042000600000000, 0.0005320900000000 ] - [ 0.0011999100000000, 0.0044161700000000, 0.0005982600000000 ] - [ 0.0011509800000000, 0.0042901200000000, 0.0005497200000000 ] - [ -0.0012797700000000, 0.0043692100000000, -0.0006824000000000 ] - [ -0.0007802200000000, 0.0037696600000000, 0.0000896400000000 ] - [ -0.0008447500000000, 0.0047423300000000, -0.0000148300000000 ] - [ -0.0010267300000000, 0.0042604600000000, -0.0006012000000000 ] - [ -0.0013314800000000, 0.0017567600000000, -0.0025715500000000 ] - [ -0.0040019900000000, 0.0020683800000000, -0.0040934100000000 ] - [ -0.0006553800000000, 0.0010747200000000, -0.0001532100000000 ] - [ -0.0002060700000000, 0.0011861900000000, -0.0015668200000000 ] - [ 0.0011183300000000, 0.0015832600000000, 0.0018451300000000 ] - [ 0.0011768000000000, 0.0016332500000000, 0.0018630600000000 ] - [ 0.0011437700000000, 0.0016218000000000, 0.0018808300000000 ] - [ 0.0011783900000000, 0.0016151700000000, 0.0018862200000000 ] - [ 0.0011540700000000, -0.0015527600000000, 0.0019040900000000 ] - [ 0.0010221500000000, -0.0018764300000000, 0.0020163000000000 ] - [ 0.0012420200000000, -0.0016744300000000, 0.0018599400000000 ] - [ 0.0010267300000000, -0.0016436500000000, 0.0017861600000000 ] - [ -0.0011837100000000, -0.0016784100000000, -0.0017927900000000 ] - [ -0.0010810900000000, -0.0016192400000000, -0.0016860700000000 ] - [ -0.0012055800000000, -0.0017393900000000, -0.0018625400000000 ] - [ -0.0010916000000000, -0.0011820000000000, -0.0022811800000000 ] - [ 0.0014487200000000, -0.0002649800000000, -0.0014036400000000 ] - [ 0.0130436500000000, -0.0012507700000000, 0.0054568800000000 ] - [ 0.0009526300000000, -0.0002378500000000, -0.0016168000000000 ] - [ 0.0007132900000000, -0.0002541000000000, -0.0017496000000000 ] - [ -0.0006966200000000, -0.0004593200000000, 0.0015865600000000 ] - [ -0.0006995000000000, -0.0004585700000000, 0.0015731900000000 ] - [ -0.0006796400000000, -0.0004753500000000, 0.0015621400000000 ] - [ -0.0007300900000000, -0.0004374100000000, 0.0015665500000000 ] - [ -0.0006375900000000, 0.0003869800000000, 0.0016563500000000 ] - [ -0.0006812700000000, 0.0004271300000000, 0.0014664900000000 ] - [ -0.0006908600000000, 0.0004846100000000, 0.0015050400000000 ] - [ -0.0007292200000000, 0.0004720600000000, 0.0014779200000000 ] - [ 0.0011204100000000, 0.0002687100000000, -0.0015459900000000 ] - [ 0.0007458700000000, 0.0008487800000000, -0.0017661600000000 ] - [ 0.0007880900000000, 0.0005927100000000, -0.0015722600000000 ] - [ 0.0007065600000000, 0.0007340000000000, -0.0017231500000000 ] - [ -0.0013165200000000, -0.0010275000000000, 0.0031276200000000 ] - [ -0.0027401200000000, -0.0024906500000000, 0.0019256100000000 ] - [ -0.0016159800000000, -0.0008652000000000, 0.0025022900000000 ] - [ -0.0013556400000000, 0.0006490800000000, 0.0028403200000000 ] - [ 0.0026783000000000, -0.0006823600000000, -0.0034973400000000 ] - [ 0.0026607200000000, -0.0007061000000000, -0.0034692200000000 ] - [ 0.0026565300000000, -0.0006794800000000, -0.0035001800000000 ] - [ 0.0027042800000000, -0.0007681900000000, -0.0034747500000000 ] - [ 0.0027119300000000, 0.0006503800000000, -0.0035547500000000 ] - [ 0.0027011800000000, 0.0007960800000000, -0.0034936300000000 ] - [ 0.0026005500000000, 0.0006999100000000, -0.0034978300000000 ] - [ 0.0027481500000000, 0.0007816700000000, -0.0034527700000000 ] - [ -0.0027444000000000, 0.0009295000000000, 0.0031724600000000 ] - [ -0.0028326300000000, 0.0006364000000000, 0.0035331800000000 ] - [ -0.0026591800000000, 0.0006212200000000, 0.0034196600000000 ] - [ -0.0026301600000000, 0.0007525700000000, 0.0036975400000000 ] - [ 0.0167499000000000, -0.0067832600000000, -0.0085365700000000 ] - [ 0.0037567400000000, 0.0024288200000000, -0.0016925000000000 ] - [ 0.0043141500000000, 0.0033057100000000, -0.0024934000000000 ] - [ 0.0041553600000000, 0.0025283000000000, -0.0016502900000000 ] - [ -0.0041816500000000, 0.0029152400000000, 0.0018441000000000 ] - [ -0.0041527600000000, 0.0028872300000000, 0.0018462900000000 ] - [ -0.0041698100000000, 0.0029195200000000, 0.0018231800000000 ] - [ -0.0041715200000000, 0.0028972200000000, 0.0018379900000000 ] - [ -0.0042639800000000, -0.0028757900000000, 0.0018448500000000 ] - [ -0.0042098400000000, -0.0029124300000000, 0.0017669100000000 ] - [ -0.0040838700000000, -0.0029240400000000, 0.0018935200000000 ] - [ -0.0042058400000000, -0.0029252500000000, 0.0018326100000000 ] - [ 0.0038961700000000, -0.0028846900000000, -0.0019943000000000 ] - [ 0.0042588400000000, -0.0029021000000000, -0.0018581200000000 ] - [ 0.0039890200000000, -0.0024769600000000, -0.0024507000000000 ] - [ 0.0042848900000000, -0.0029789300000000, -0.0017270900000000 ] - [ -0.0841378800000000, -0.0136193300000000, 0.0074801800000000 ] - [ 0.0032299000000000, -0.0013088500000000, -0.0008642600000000 ] - [ 0.0032684700000000, -0.0015213800000000, -0.0013577400000000 ] - [ 0.0028941600000000, -0.0012062400000000, -0.0011925100000000 ] - [ -0.0030593600000000, -0.0015414100000000, 0.0011697100000000 ] - [ -0.0030872200000000, -0.0015070800000000, 0.0011870400000000 ] - [ -0.0030841300000000, -0.0014728300000000, 0.0012068100000000 ] - [ -0.0030901900000000, -0.0014934900000000, 0.0011952800000000 ] - [ -0.0030592200000000, 0.0016317300000000, 0.0011110800000000 ] - [ -0.0032176000000000, 0.0016095100000000, 0.0011230700000000 ] - [ -0.0029293500000000, 0.0015135400000000, 0.0011229900000000 ] - [ -0.0030766500000000, 0.0015006500000000, 0.0011495100000000 ] - [ 0.0030941700000000, 0.0000255600000000, 0.0007257000000000 ] - [ 0.0029060100000000, 0.0017544300000000, -0.0011794600000000 ] - [ 0.0031868500000000, 0.0007758500000000, -0.0015392000000000 ] - [ 0.0029125200000000, 0.0014294200000000, -0.0012809400000000 ] - [ 0.0012080300000000, 0.0043389300000000, 0.0006721300000000 ] - [ 0.0049431300000000, 0.0092810500000000, -0.0001413500000000 ] - [ 0.0013119700000000, 0.0032382100000000, 0.0013061100000000 ] - [ 0.0001564400000000, 0.0040315300000000, 0.0009300300000000 ] - [ -0.0008984400000000, 0.0041266700000000, -0.0006683100000000 ] - [ -0.0009036200000000, 0.0041609500000000, -0.0006956500000000 ] - [ -0.0009218300000000, 0.0041546800000000, -0.0006852800000000 ] - [ -0.0008689900000000, 0.0041024600000000, -0.0006372300000000 ] - [ -0.0010332800000000, -0.0043337500000000, -0.0006060000000000 ] - [ -0.0006294700000000, -0.0038523400000000, -0.0007533700000000 ] - [ -0.0008720100000000, -0.0040846200000000, -0.0007082200000000 ] - [ -0.0009694700000000, -0.0042006300000000, -0.0006090200000000 ] - [ 0.0009488000000000, -0.0041011300000000, 0.0007360000000000 ] - [ 0.0005408100000000, -0.0042777800000000, 0.0006886700000000 ] - [ 0.0009164600000000, -0.0040074700000000, 0.0007730300000000 ] - [ 0.0009354800000000, -0.0040762500000000, 0.0004982500000000 ]- atom: 81 displacement: [ -0.0099957998660507, 0.0000000000000000, -0.0002898017216333 ] forces: - [ -0.0008148700000000, -0.0042630100000000, -0.0009301400000000 ] - [ -0.0530108000000000, -0.0236882800000000, 0.0044676700000000 ] - [ -0.0011166400000000, -0.0044901700000000, -0.0003287300000000 ] - [ -0.0013119100000000, -0.0043783800000000, -0.0007188300000000 ] - [ 0.0011720300000000, -0.0043779700000000, 0.0005675000000000 ] - [ 0.0012448800000000, -0.0043758800000000, 0.0005743300000000 ] - [ 0.0011631000000000, -0.0043410500000000, 0.0005669200000000 ] - [ 0.0011886500000000, -0.0043927400000000, 0.0005772400000000 ] - [ 0.0010517500000000, 0.0041580800000000, 0.0005138800000000 ] - [ 0.0010173200000000, 0.0046199400000000, 0.0006084600000000 ] - [ 0.0011879400000000, 0.0044051200000000, 0.0005430500000000 ] - [ 0.0012366200000000, 0.0045319300000000, 0.0005896100000000 ] - [ -0.0011100300000000, 0.0044511600000000, -0.0004534800000000 ] - [ -0.0016217900000000, 0.0050494600000000, -0.0012108000000000 ] - [ -0.0015496700000000, 0.0040711300000000, -0.0011424700000000 ] - [ -0.0014059900000000, 0.0045541900000000, -0.0005557300000000 ] - [ -0.0009743000000000, 0.0015216300000000, -0.0012055100000000 ] - [ 0.0016135300000000, 0.0011286800000000, 0.0002198000000000 ] - [ -0.0016614600000000, 0.0022136600000000, -0.0036557100000000 ] - [ -0.0020900700000000, 0.0021023800000000, -0.0022159200000000 ] - [ 0.0011889900000000, 0.0016835700000000, 0.0019264300000000 ] - [ 0.0011308800000000, 0.0016326100000000, 0.0019087700000000 ] - [ 0.0011641300000000, 0.0016445400000000, 0.0018900200000000 ] - [ 0.0011278600000000, 0.0016512900000000, 0.0018841500000000 ] - [ 0.0011548200000000, -0.0017199000000000, 0.0018719600000000 ] - [ 0.0012828100000000, -0.0013921200000000, 0.0017573500000000 ] - [ 0.0010642000000000, -0.0015897300000000, 0.0019097400000000 ] - [ 0.0012823900000000, -0.0016227100000000, 0.0019825000000000 ] - [ -0.0011230300000000, -0.0015854800000000, -0.0019790200000000 ] - [ -0.0012248300000000, -0.0016468900000000, -0.0020916900000000 ] - [ -0.0011021700000000, -0.0015251700000000, -0.0019089400000000 ] - [ -0.0012258500000000, -0.0020747600000000, -0.0014962000000000 ] - [ -0.0000970800000000, -0.0006946400000000, -0.0016950100000000 ] - [ -0.0114034300000000, 0.0003226400000000, -0.0084333600000000 ] - [ 0.0004204800000000, -0.0007222600000000, -0.0014997900000000 ] - [ 0.0006663500000000, -0.0006949100000000, -0.0013593000000000 ] - [ -0.0006764900000000, -0.0004982000000000, 0.0015260500000000 ] - [ -0.0006732200000000, -0.0004986400000000, 0.0015393000000000 ] - [ -0.0006933400000000, -0.0004822700000000, 0.0015507100000000 ] - [ -0.0006427800000000, -0.0005200400000000, 0.0015456000000000 ] - [ -0.0007349600000000, 0.0005726400000000, 0.0014547300000000 ] - [ -0.0006908700000000, 0.0005278400000000, 0.0016431900000000 ] - [ -0.0006821600000000, 0.0004723300000000, 0.0016074900000000 ] - [ -0.0006461700000000, 0.0004853000000000, 0.0016352200000000 ] - [ 0.0002462500000000, 0.0006932500000000, -0.0015665300000000 ] - [ 0.0006156600000000, 0.0001243500000000, -0.0013371200000000 ] - [ 0.0005842300000000, 0.0003628400000000, -0.0015386700000000 ] - [ 0.0006621900000000, 0.0002243400000000, -0.0013927700000000 ] - [ -0.0040114300000000, -0.0003872100000000, 0.0038435200000000 ] - [ -0.0025170900000000, 0.0010306300000000, 0.0050146500000000 ] - [ -0.0037413700000000, -0.0005402500000000, 0.0044990300000000 ] - [ -0.0039829100000000, -0.0020963600000000, 0.0041443100000000 ] - [ 0.0026504700000000, -0.0007260200000000, -0.0034824100000000 ] - [ 0.0026669600000000, -0.0007010500000000, -0.0035107600000000 ] - [ 0.0026717900000000, -0.0007283000000000, -0.0034798900000000 ] - [ 0.0026247000000000, -0.0006402200000000, -0.0035056300000000 ] - [ 0.0026151100000000, 0.0007582800000000, -0.0034250200000000 ] - [ 0.0026258600000000, 0.0006135900000000, -0.0034850100000000 ] - [ 0.0027286000000000, 0.0007071200000000, -0.0034834700000000 ] - [ 0.0025828300000000, 0.0006263500000000, -0.0035299200000000 ] - [ -0.0025824700000000, 0.0004709300000000, 0.0038186800000000 ] - [ -0.0024988800000000, 0.0007728200000000, 0.0034498300000000 ] - [ -0.0026646800000000, 0.0007880600000000, 0.0035629100000000 ] - [ -0.0026919600000000, 0.0006536500000000, 0.0032820000000000 ] - [ -0.0083942500000000, 0.0127976800000000, 0.0051126500000000 ] - [ 0.0045640700000000, 0.0033540600000000, -0.0019555700000000 ] - [ 0.0040276800000000, 0.0024778000000000, -0.0011521500000000 ] - [ 0.0041862500000000, 0.0032792600000000, -0.0020077000000000 ] - [ -0.0041522000000000, 0.0028849600000000, 0.0018177200000000 ] - [ -0.0041811000000000, 0.0029130900000000, 0.0018152000000000 ] - [ -0.0041638000000000, 0.0028811400000000, 0.0018394500000000 ] - [ -0.0041623300000000, 0.0029039000000000, 0.0018241700000000 ] - [ -0.0040694200000000, -0.0029232700000000, 0.0018175000000000 ] - [ -0.0041237300000000, -0.0028888400000000, 0.0018955900000000 ] - [ -0.0042506200000000, -0.0028760500000000, 0.0017680300000000 ] - [ -0.0041279300000000, -0.0028753400000000, 0.0018292000000000 ] - [ 0.0044441500000000, -0.0029021500000000, -0.0016757700000000 ] - [ 0.0040754800000000, -0.0029003700000000, -0.0018024300000000 ] - [ 0.0043469700000000, -0.0033514900000000, -0.0011802800000000 ] - [ 0.0040498900000000, -0.0028233200000000, -0.0019371900000000 ] - [ 0.0870072400000000, 0.0093926200000000, -0.0093861700000000 ] - [ 0.0029135200000000, -0.0016920100000000, -0.0014620600000000 ] - [ 0.0028743500000000, -0.0014826200000000, -0.0009807100000000 ] - [ 0.0032511900000000, -0.0018001700000000, -0.0011366800000000 ] - [ -0.0030820600000000, -0.0014596600000000, 0.0011623700000000 ] - [ -0.0030545700000000, -0.0014928500000000, 0.0011456700000000 ] - [ -0.0030580600000000, -0.0015267000000000, 0.0011261300000000 ] - [ -0.0030520000000000, -0.0015061100000000, 0.0011382500000000 ] - [ -0.0030829000000000, 0.0013684900000000, 0.0012214800000000 ] - [ -0.0029262200000000, 0.0013911200000000, 0.0012097400000000 ] - [ -0.0032125500000000, 0.0014860200000000, 0.0012101100000000 ] - [ -0.0030649400000000, 0.0014982800000000, 0.0011834500000000 ] - [ 0.0030435700000000, 0.0029972000000000, -0.0030922800000000 ] - [ 0.0032343000000000, 0.0012499500000000, -0.0011527500000000 ] - [ 0.0030054200000000, 0.0021792700000000, -0.0008392500000000 ] - [ 0.0032350200000000, 0.0015730400000000, -0.0010503500000000 ] - [ 0.0005768200000000, 0.0038591200000000, 0.0006710000000000 ] - [ -0.0030683100000000, -0.0009460100000000, 0.0014290200000000 ] - [ 0.0004624900000000, 0.0049705100000000, 0.0000214500000000 ] - [ 0.0016076200000000, 0.0041579800000000, 0.0004220200000000 ] - [ -0.0008805200000000, 0.0040686900000000, -0.0006739700000000 ] - [ -0.0008749400000000, 0.0040345000000000, -0.0006470000000000 ] - [ -0.0008563500000000, 0.0040406900000000, -0.0006568800000000 ] - [ -0.0009094800000000, 0.0040933600000000, -0.0007050300000000 ] - [ -0.0007393200000000, -0.0038605400000000, -0.0007335900000000 ] - [ -0.0011488700000000, -0.0043419400000000, -0.0005898900000000 ] - [ -0.0009060100000000, -0.0041116700000000, -0.0006347900000000 ] - [ -0.0008091100000000, -0.0039976200000000, -0.0007336100000000 ] - [ 0.0008316400000000, -0.0040963200000000, 0.0006052400000000 ] - [ 0.0012398600000000, -0.0039143000000000, 0.0006478800000000 ] - [ 0.0008618000000000, -0.0041888600000000, 0.0005675300000000 ] - [ 0.0008536000000000, -0.0041262300000000, 0.0008465000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014557500000000, -0.0043736500000000, -0.0009366400000000 ] - [ 0.0111423500000000, 0.0092842500000000, 0.0007147100000000 ] - [ -0.0015288800000000, -0.0043830700000000, -0.0004733200000000 ] - [ -0.0012750600000000, -0.0043981600000000, 0.0003136900000000 ] - [ 0.0011697300000000, -0.0044217600000000, 0.0005630000000000 ] - [ 0.0011795200000000, -0.0043762000000000, 0.0005257400000000 ] - [ 0.0011939700000000, -0.0044220100000000, 0.0005792800000000 ] - [ 0.0011926600000000, -0.0044570300000000, 0.0005839300000000 ] - [ 0.0009635800000000, 0.0041546700000000, 0.0004726800000000 ] - [ 0.0013442600000000, 0.0040944200000000, 0.0005615500000000 ] - [ 0.0011962600000000, 0.0044240200000000, 0.0005934100000000 ] - [ 0.0010856700000000, 0.0043725800000000, 0.0007121200000000 ] - [ -0.0012545900000000, 0.0043605600000000, -0.0005531900000000 ] - [ -0.0029154300000000, 0.0053555500000000, -0.0004218500000000 ] - [ -0.0005738000000000, 0.0046505500000000, 0.0002620100000000 ] - [ -0.0030785400000000, 0.0045183000000000, -0.0005266800000000 ] - [ -0.0012267600000000, 0.0020007300000000, -0.0020318300000000 ] - [ 0.0069381000000000, 0.0129358700000000, 0.0000605600000000 ] - [ -0.0024491500000000, 0.0016459700000000, -0.0027014000000000 ] - [ -0.0020634400000000, 0.0019817300000000, -0.0021275700000000 ] - [ 0.0011064500000000, 0.0015972100000000, 0.0018746400000000 ] - [ 0.0012040900000000, 0.0016304200000000, 0.0018788400000000 ] - [ 0.0011932600000000, 0.0016869000000000, 0.0018826200000000 ] - [ 0.0011094400000000, 0.0016279400000000, 0.0018652100000000 ] - [ 0.0012752000000000, -0.0014335700000000, 0.0019208700000000 ] - [ 0.0008107700000000, -0.0015718800000000, 0.0020454800000000 ] - [ 0.0011212300000000, -0.0015282000000000, 0.0018561900000000 ] - [ 0.0010807400000000, -0.0015406100000000, 0.0017920900000000 ] - [ -0.0010763000000000, -0.0015437000000000, -0.0018609300000000 ] - [ -0.0015430400000000, -0.0015690600000000, -0.0021158100000000 ] - [ -0.0011241100000000, -0.0014885700000000, -0.0019072800000000 ] - [ -0.0017173800000000, -0.0007156800000000, -0.0028366800000000 ] - [ 0.0006983800000000, -0.0007675800000000, -0.0016358800000000 ] - [ 0.0019239200000000, -0.0035605700000000, -0.0015489800000000 ] - [ 0.0010758500000000, -0.0009134000000000, -0.0017683600000000 ] - [ 0.0008010200000000, -0.0008983400000000, -0.0018902200000000 ] - [ -0.0006881400000000, -0.0004844000000000, 0.0015586300000000 ] - [ -0.0007035600000000, -0.0004804700000000, 0.0015619100000000 ] - [ -0.0007075300000000, -0.0005026800000000, 0.0015605900000000 ] - [ -0.0007289600000000, -0.0004581100000000, 0.0015951200000000 ] - [ -0.0007197600000000, 0.0005678800000000, 0.0014905400000000 ] - [ -0.0006131700000000, 0.0004663900000000, 0.0015494600000000 ] - [ -0.0007120100000000, 0.0004729400000000, 0.0015733700000000 ] - [ -0.0005555400000000, 0.0004683700000000, 0.0015046500000000 ] - [ 0.0008344500000000, 0.0001659300000000, -0.0019355500000000 ] - [ 0.0008875500000000, 0.0005396400000000, -0.0013551600000000 ] - [ 0.0006857200000000, 0.0003585400000000, -0.0013668400000000 ] - [ 0.0008098300000000, 0.0005227300000000, -0.0012041600000000 ] - [ -0.0023327800000000, -0.0011020100000000, 0.0034264100000000 ] - [ -0.0041150700000000, -0.0009049700000000, 0.0016812900000000 ] - [ -0.0026639000000000, 0.0010206500000000, 0.0029427900000000 ] - [ -0.0031605100000000, -0.0009684900000000, 0.0036344100000000 ] - [ 0.0026839700000000, -0.0006997000000000, -0.0034956800000000 ] - [ 0.0026232500000000, -0.0006292500000000, -0.0034631100000000 ] - [ 0.0026555400000000, -0.0007128500000000, -0.0034664300000000 ] - [ 0.0027307800000000, -0.0008260900000000, -0.0034741300000000 ] - [ 0.0025150100000000, 0.0008166600000000, -0.0034717500000000 ] - [ 0.0028031100000000, 0.0009277200000000, -0.0036074500000000 ] - [ 0.0027092400000000, 0.0006863300000000, -0.0035228500000000 ] - [ 0.0024544500000000, 0.0006022400000000, -0.0033306900000000 ] - [ -0.0026032000000000, 0.0009965200000000, 0.0033677200000000 ] - [ -0.0026419800000000, 0.0009337000000000, 0.0034823000000000 ] - [ -0.0025500300000000, 0.0007242000000000, 0.0036484500000000 ] - [ -0.0022043300000000, 0.0011682200000000, 0.0033142100000000 ] - [ -0.0113161900000000, 0.0399591100000000, 0.0286977100000000 ] - [ 0.0042878600000000, 0.0027756900000000, -0.0016748300000000 ] - [ 0.0044961100000000, 0.0031670700000000, -0.0015171500000000 ] - [ 0.0039742600000000, 0.0032041000000000, -0.0019892100000000 ] - [ -0.0041846100000000, 0.0029097900000000, 0.0018212200000000 ] - [ -0.0041515600000000, 0.0028737800000000, 0.0018099700000000 ] - [ -0.0041446900000000, 0.0028798500000000, 0.0018478300000000 ] - [ -0.0041742900000000, 0.0029148600000000, 0.0018349800000000 ] - [ -0.0041884000000000, -0.0028988400000000, 0.0018499200000000 ] - [ -0.0041249200000000, -0.0030134000000000, 0.0018104500000000 ] - [ -0.0041703200000000, -0.0028786800000000, 0.0018143000000000 ] - [ -0.0041222900000000, -0.0029156100000000, 0.0018017600000000 ] - [ 0.0045693200000000, -0.0022781900000000, -0.0021745200000000 ] - [ 0.0041160200000000, -0.0028702000000000, -0.0018140700000000 ] - [ 0.0041748600000000, -0.0031732600000000, -0.0013897000000000 ] - [ 0.0041775100000000, -0.0029872800000000, -0.0018929500000000 ] - [ -0.0074230800000000, -0.0724823700000000, -0.0312295600000000 ] - [ 0.0032582200000000, -0.0016105600000000, -0.0011503000000000 ] - [ 0.0030563600000000, -0.0016465000000000, -0.0013645600000000 ] - [ 0.0033655400000000, -0.0016172100000000, -0.0011142900000000 ] - [ -0.0030307700000000, -0.0014905500000000, 0.0011784600000000 ] - [ -0.0030639100000000, -0.0015165200000000, 0.0011649700000000 ] - [ -0.0030991600000000, -0.0014746000000000, 0.0012073400000000 ] - [ -0.0030776500000000, -0.0015184000000000, 0.0011784000000000 ] - [ -0.0029370200000000, 0.0016405300000000, 0.0011105300000000 ] - [ -0.0029589700000000, 0.0014399500000000, 0.0010712300000000 ] - [ -0.0030560600000000, 0.0014865700000000, 0.0011209300000000 ] - [ -0.0030703100000000, 0.0014951000000000, 0.0011689400000000 ] - [ 0.0037720400000000, 0.0009530000000000, -0.0012641700000000 ] - [ 0.0031412400000000, 0.0014889100000000, -0.0011322200000000 ] - [ 0.0045735900000000, 0.0009546100000000, -0.0019618500000000 ] - [ 0.0028196000000000, 0.0014886600000000, -0.0011509400000000 ] - [ 0.0008948100000000, 0.0041215500000000, 0.0006451300000000 ] - [ 0.0074698600000000, 0.0113544100000000, 0.0017509500000000 ] - [ 0.0008720100000000, 0.0042764200000000, 0.0008323100000000 ] - [ 0.0019223200000000, 0.0041121600000000, 0.0005119500000000 ] - [ -0.0008826400000000, 0.0041133600000000, -0.0006693400000000 ] - [ -0.0008920200000000, 0.0041267300000000, -0.0006748700000000 ] - [ -0.0009108500000000, 0.0041036800000000, -0.0006612500000000 ] - [ -0.0008324900000000, 0.0040775200000000, -0.0006673700000000 ] - [ -0.0010040000000000, -0.0035368200000000, -0.0006010200000000 ] - [ -0.0005672000000000, -0.0036041200000000, -0.0006097300000000 ] - [ -0.0008975000000000, -0.0041115800000000, -0.0005831700000000 ] - [ -0.0007951000000000, -0.0039478800000000, -0.0006128900000000 ] - [ 0.0009107000000000, -0.0041392300000000, 0.0005943700000000 ] - [ 0.0008263500000000, -0.0037683900000000, -0.0000463500000000 ] - [ 0.0009266400000000, -0.0039507300000000, 0.0006451100000000 ] - [ 0.0012541800000000, -0.0041147600000000, 0.0005574400000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009262200000000, -0.0044520000000000, -0.0001874000000000 ] - [ -0.0134284900000000, -0.0182714800000000, -0.0017929400000000 ] - [ -0.0008602400000000, -0.0044303100000000, -0.0006693900000000 ] - [ -0.0011189300000000, -0.0044179600000000, -0.0014669600000000 ] - [ 0.0012190600000000, -0.0043995500000000, 0.0005763700000000 ] - [ 0.0012086100000000, -0.0044466400000000, 0.0006148200000000 ] - [ 0.0011950800000000, -0.0043996900000000, 0.0005597800000000 ] - [ 0.0011959800000000, -0.0043636600000000, 0.0005555500000000 ] - [ 0.0014230700000000, 0.0046672800000000, 0.0006659700000000 ] - [ 0.0010482200000000, 0.0047226200000000, 0.0005785500000000 ] - [ 0.0011930400000000, 0.0043975400000000, 0.0005459800000000 ] - [ 0.0013014700000000, 0.0044493800000000, 0.0004311100000000 ] - [ -0.0011319800000000, 0.0044611400000000, -0.0005885500000000 ] - [ 0.0005553500000000, 0.0034480300000000, -0.0007161700000000 ] - [ -0.0018254900000000, 0.0041598600000000, -0.0014109100000000 ] - [ 0.0007164900000000, 0.0042965600000000, -0.0006184700000000 ] - [ -0.0010781100000000, 0.0012671000000000, -0.0017339700000000 ] - [ -0.0092005100000000, -0.0095038600000000, -0.0037846700000000 ] - [ 0.0001227200000000, 0.0016142100000000, -0.0010757100000000 ] - [ -0.0002565900000000, 0.0012911000000000, -0.0016471300000000 ] - [ 0.0012012400000000, 0.0016685100000000, 0.0018961600000000 ] - [ 0.0011019600000000, 0.0016347200000000, 0.0018925300000000 ] - [ 0.0011127700000000, 0.0015773500000000, 0.0018883500000000 ] - [ 0.0011992300000000, 0.0016377000000000, 0.0019054600000000 ] - [ 0.0010360800000000, -0.0018349900000000, 0.0018562700000000 ] - [ 0.0014924800000000, -0.0016950400000000, 0.0017275400000000 ] - [ 0.0011867700000000, -0.0017375900000000, 0.0019146200000000 ] - [ 0.0012282200000000, -0.0017270300000000, 0.0019786400000000 ] - [ -0.0012326300000000, -0.0017259400000000, -0.0019115800000000 ] - [ -0.0007585400000000, -0.0016986000000000, -0.0016536600000000 ] - [ -0.0011856500000000, -0.0017812000000000, -0.0018645600000000 ] - [ -0.0005790600000000, -0.0025609900000000, -0.0009223700000000 ] - [ 0.0006590300000000, -0.0001771200000000, -0.0014760900000000 ] - [ -0.0005537500000000, 0.0025845700000000, -0.0015915300000000 ] - [ 0.0003028300000000, -0.0000529900000000, -0.0013359800000000 ] - [ 0.0005726000000000, -0.0000631200000000, -0.0012136500000000 ] - [ -0.0006848700000000, -0.0004734500000000, 0.0015546300000000 ] - [ -0.0006691800000000, -0.0004769600000000, 0.0015512200000000 ] - [ -0.0006654000000000, -0.0004540700000000, 0.0015534200000000 ] - [ -0.0006434100000000, -0.0005004200000000, 0.0015180700000000 ] - [ -0.0006526900000000, 0.0003888900000000, 0.0016217500000000 ] - [ -0.0007586900000000, 0.0004900400000000, 0.0015622600000000 ] - [ -0.0006604600000000, 0.0004843000000000, 0.0015400200000000 ] - [ -0.0008173400000000, 0.0004892000000000, 0.0016084300000000 ] - [ 0.0005405900000000, 0.0008056700000000, -0.0011640300000000 ] - [ 0.0004751600000000, 0.0004233000000000, -0.0017617700000000 ] - [ 0.0006880700000000, 0.0006027000000000, -0.0017501100000000 ] - [ 0.0005620900000000, 0.0004344300000000, -0.0019126300000000 ] - [ -0.0030035900000000, -0.0003070700000000, 0.0035517200000000 ] - [ -0.0012362300000000, -0.0004900400000000, 0.0052874900000000 ] - [ -0.0026708500000000, -0.0023981600000000, 0.0040138900000000 ] - [ -0.0021878600000000, -0.0004581600000000, 0.0033650000000000 ] - [ 0.0026444500000000, -0.0007076400000000, -0.0034845400000000 ] - [ 0.0027062400000000, -0.0007799100000000, -0.0035175200000000 ] - [ 0.0026735000000000, -0.0006945800000000, -0.0035143900000000 ] - [ 0.0025969000000000, -0.0005795000000000, -0.0035067400000000 ] - [ 0.0028105100000000, 0.0005910800000000, -0.0035120500000000 ] - [ 0.0025259400000000, 0.0004817200000000, -0.0033723700000000 ] - [ 0.0026191000000000, 0.0007203600000000, -0.0034580300000000 ] - [ 0.0028733600000000, 0.0007994800000000, -0.0036561400000000 ] - [ -0.0027297600000000, 0.0004073900000000, 0.0036120100000000 ] - [ -0.0026879000000000, 0.0004731100000000, 0.0035007400000000 ] - [ -0.0027791300000000, 0.0006836200000000, 0.0033313000000000 ] - [ -0.0031309400000000, 0.0002306500000000, 0.0036719400000000 ] - [ 0.0191747500000000, -0.0331877800000000, -0.0310946900000000 ] - [ 0.0040451200000000, 0.0030230400000000, -0.0019895500000000 ] - [ 0.0038417200000000, 0.0026399500000000, -0.0021472200000000 ] - [ 0.0043541200000000, 0.0026015900000000, -0.0016734500000000 ] - [ -0.0041490500000000, 0.0028909500000000, 0.0018410300000000 ] - [ -0.0041824200000000, 0.0029275400000000, 0.0018527100000000 ] - [ -0.0041899100000000, 0.0029213400000000, 0.0018140200000000 ] - [ -0.0041591500000000, 0.0028856100000000, 0.0018272200000000 ] - [ -0.0041456800000000, -0.0029013200000000, 0.0018129800000000 ] - [ -0.0042058800000000, -0.0027901500000000, 0.0018559800000000 ] - [ -0.0041648600000000, -0.0029221500000000, 0.0018480400000000 ] - [ -0.0042113900000000, -0.0028857400000000, 0.0018602600000000 ] - [ 0.0037563100000000, -0.0035425300000000, -0.0014811300000000 ] - [ 0.0042219600000000, -0.0029314100000000, -0.0018480300000000 ] - [ 0.0041556200000000, -0.0026263300000000, -0.0022740200000000 ] - [ 0.0041572800000000, -0.0028142800000000, -0.0017676600000000 ] - [ 0.0138754800000000, 0.0683980000000000, 0.0274694000000000 ] - [ 0.0028761200000000, -0.0013904700000000, -0.0011868500000000 ] - [ 0.0030836900000000, -0.0013525000000000, -0.0009679700000000 ] - [ 0.0027747000000000, -0.0013801400000000, -0.0012235500000000 ] - [ -0.0031119200000000, -0.0015097800000000, 0.0011550800000000 ] - [ -0.0030782400000000, -0.0014830500000000, 0.0011684100000000 ] - [ -0.0030429800000000, -0.0015250100000000, 0.0011256600000000 ] - [ -0.0030644800000000, -0.0014810700000000, 0.0011551600000000 ] - [ -0.0032038000000000, 0.0013609200000000, 0.0012211200000000 ] - [ -0.0031830300000000, 0.0015573200000000, 0.0012612800000000 ] - [ -0.0030864500000000, 0.0015122200000000, 0.0012121200000000 ] - [ -0.0030725200000000, 0.0015046900000000, 0.0011640300000000 ] - [ 0.0023628900000000, 0.0020598800000000, -0.0010772400000000 ] - [ 0.0029998000000000, 0.0015115000000000, -0.0012021100000000 ] - [ 0.0015540300000000, 0.0020613900000000, -0.0003459300000000 ] - [ 0.0033254700000000, 0.0015113000000000, -0.0011823300000000 ] - [ 0.0008820600000000, 0.0040730200000000, 0.0006951300000000 ] - [ -0.0055705900000000, -0.0029894700000000, -0.0003624000000000 ] - [ 0.0009094700000000, 0.0039175500000000, 0.0005143900000000 ] - [ -0.0001445400000000, 0.0040818000000000, 0.0008323400000000 ] - [ -0.0008967500000000, 0.0040827800000000, -0.0006728500000000 ] - [ -0.0008867600000000, 0.0040689000000000, -0.0006676500000000 ] - [ -0.0008678100000000, 0.0040928700000000, -0.0006813800000000 ] - [ -0.0009473300000000, 0.0041193300000000, -0.0006745400000000 ] - [ -0.0007709900000000, -0.0046628200000000, -0.0007387000000000 ] - [ -0.0012123800000000, -0.0045867100000000, -0.0007323000000000 ] - [ -0.0008821900000000, -0.0040850500000000, -0.0007585800000000 ] - [ -0.0009823900000000, -0.0042468800000000, -0.0007309900000000 ] - [ 0.0008680000000000, -0.0040565200000000, 0.0007500400000000 ] - [ 0.0009528900000000, -0.0044429100000000, 0.0014036200000000 ] - [ 0.0008486600000000, -0.0042499400000000, 0.0006940600000000 ] - [ 0.0005196700000000, -0.0040834200000000, 0.0007874600000000 ]- atom: 81 displacement: [ -0.0041669031244200, 0.0000000000000000, 0.0090904850449081 ] forces: - [ -0.0010887600000000, -0.0042649700000000, -0.0013824400000000 ] - [ -0.0302549700000000, -0.0124148300000000, 0.0109532700000000 ] - [ -0.0012944200000000, -0.0044279600000000, -0.0004353000000000 ] - [ -0.0014825700000000, -0.0038089500000000, -0.0004221300000000 ] - [ 0.0011891300000000, -0.0043362600000000, 0.0005550800000000 ] - [ 0.0012592700000000, -0.0043468100000000, 0.0006137200000000 ] - [ 0.0011726700000000, -0.0043210000000000, 0.0005756700000000 ] - [ 0.0011887300000000, -0.0043237300000000, 0.0005997300000000 ] - [ 0.0013054900000000, 0.0045541400000000, 0.0007269700000000 ] - [ 0.0010080000000000, 0.0046212500000000, 0.0005704200000000 ] - [ 0.0012089600000000, 0.0045175600000000, 0.0005662000000000 ] - [ 0.0011713500000000, 0.0044982800000000, 0.0006124000000000 ] - [ -0.0012113700000000, 0.0043707600000000, -0.0004396000000000 ] - [ -0.0003284700000000, 0.0038055800000000, -0.0012680900000000 ] - [ -0.0010518200000000, 0.0042390500000000, -0.0003788200000000 ] - [ -0.0027662600000000, 0.0043914500000000, -0.0005838500000000 ] - [ -0.0010663600000000, 0.0017388000000000, -0.0018395400000000 ] - [ 0.0044457600000000, 0.0070305100000000, 0.0040472000000000 ] - [ -0.0004355200000000, 0.0019558000000000, -0.0019004000000000 ] - [ -0.0013035500000000, 0.0025198200000000, -0.0026620200000000 ] - [ 0.0011908300000000, 0.0016976500000000, 0.0019290900000000 ] - [ 0.0011099200000000, 0.0016486400000000, 0.0019089400000000 ] - [ 0.0011591800000000, 0.0016373800000000, 0.0019249200000000 ] - [ 0.0011285800000000, 0.0016931400000000, 0.0019038600000000 ] - [ 0.0011231100000000, -0.0014692800000000, 0.0018080700000000 ] - [ 0.0013730600000000, -0.0013089500000000, 0.0018389900000000 ] - [ 0.0011271300000000, -0.0015276200000000, 0.0018419800000000 ] - [ 0.0010283500000000, -0.0015990400000000, 0.0018832000000000 ] - [ -0.0011483900000000, -0.0016234700000000, -0.0019059300000000 ] - [ -0.0009406900000000, -0.0016255000000000, -0.0021153000000000 ] - [ -0.0010589700000000, -0.0014701300000000, -0.0019173000000000 ] - [ -0.0008044400000000, -0.0023818400000000, -0.0009627800000000 ] - [ 0.0006224100000000, -0.0009220500000000, -0.0013566700000000 ] - [ 0.0030353900000000, -0.0009219800000000, -0.0057154200000000 ] - [ 0.0007889400000000, -0.0004537800000000, -0.0014647200000000 ] - [ 0.0012943800000000, -0.0008942700000000, -0.0018580400000000 ] - [ -0.0006549800000000, -0.0005232300000000, 0.0014916300000000 ] - [ -0.0006457500000000, -0.0004992300000000, 0.0014866700000000 ] - [ -0.0006458700000000, -0.0004773000000000, 0.0015032400000000 ] - [ -0.0006000300000000, -0.0005366600000000, 0.0015154000000000 ] - [ -0.0007273500000000, 0.0003309300000000, 0.0016089300000000 ] - [ -0.0007616900000000, 0.0005229900000000, 0.0016880900000000 ] - [ -0.0006886800000000, 0.0004609600000000, 0.0016311600000000 ] - [ -0.0006037900000000, 0.0005392900000000, 0.0016513600000000 ] - [ 0.0007045900000000, 0.0009285600000000, -0.0013938200000000 ] - [ 0.0007364000000000, 0.0001902900000000, -0.0013311600000000 ] - [ 0.0006277900000000, 0.0003545400000000, -0.0013995400000000 ] - [ 0.0008108000000000, 0.0004479300000000, -0.0012906300000000 ] - [ -0.0031737200000000, -0.0006216200000000, 0.0037190300000000 ] - [ -0.0041706500000000, 0.0004980700000000, 0.0026332800000000 ] - [ -0.0028986800000000, -0.0019882900000000, 0.0044662500000000 ] - [ -0.0045030700000000, -0.0027872800000000, 0.0047802500000000 ] - [ 0.0026416500000000, -0.0007179000000000, -0.0034907300000000 ] - [ 0.0026924800000000, -0.0007486700000000, -0.0035247200000000 ] - [ 0.0026505700000000, -0.0007269000000000, -0.0034895000000000 ] - [ 0.0026037400000000, -0.0006139200000000, -0.0035374600000000 ] - [ 0.0026685000000000, 0.0007365100000000, -0.0035870900000000 ] - [ 0.0026167100000000, 0.0006011900000000, -0.0035116300000000 ] - [ 0.0026615100000000, 0.0006697100000000, -0.0034949600000000 ] - [ 0.0025742300000000, 0.0005642000000000, -0.0033448700000000 ] - [ -0.0027479300000000, 0.0005913400000000, 0.0034257400000000 ] - [ -0.0026536600000000, 0.0006942300000000, 0.0034477400000000 ] - [ -0.0025964500000000, 0.0007958400000000, 0.0036463400000000 ] - [ -0.0028243500000000, 0.0002211800000000, 0.0033724600000000 ] - [ -0.0128688200000000, 0.0353774600000000, 0.0245078500000000 ] - [ 0.0037982300000000, 0.0026950100000000, -0.0017838400000000 ] - [ 0.0036454200000000, 0.0019889200000000, -0.0013657600000000 ] - [ 0.0045364400000000, 0.0028714400000000, -0.0015899400000000 ] - [ -0.0041615300000000, 0.0028712800000000, 0.0018161700000000 ] - [ -0.0041755300000000, 0.0029219800000000, 0.0018425700000000 ] - [ -0.0042114400000000, 0.0028772600000000, 0.0018241100000000 ] - [ -0.0041450200000000, 0.0028819200000000, 0.0018261100000000 ] - [ -0.0041188600000000, -0.0029994700000000, 0.0017852900000000 ] - [ -0.0041408200000000, -0.0027264400000000, 0.0016217200000000 ] - [ -0.0041795600000000, -0.0029450000000000, 0.0018508800000000 ] - [ -0.0041106700000000, -0.0029387500000000, 0.0018711300000000 ] - [ 0.0041357800000000, -0.0021785300000000, -0.0018131500000000 ] - [ 0.0040938800000000, -0.0029000300000000, -0.0017996100000000 ] - [ 0.0040621400000000, -0.0033889400000000, -0.0015832800000000 ] - [ 0.0040459200000000, -0.0028894600000000, -0.0019426400000000 ] - [ 0.0474091100000000, -0.0245786800000000, -0.0433766200000000 ] - [ 0.0032729200000000, -0.0015632500000000, -0.0010634100000000 ] - [ 0.0028238600000000, -0.0016757700000000, -0.0014692300000000 ] - [ 0.0031356200000000, -0.0015731000000000, -0.0016530400000000 ] - [ -0.0030715600000000, -0.0014935700000000, 0.0011360200000000 ] - [ -0.0030431000000000, -0.0014954500000000, 0.0010937400000000 ] - [ -0.0030261400000000, -0.0015484200000000, 0.0010831000000000 ] - [ -0.0030342900000000, -0.0015131600000000, 0.0010775800000000 ] - [ -0.0031294800000000, 0.0013942100000000, 0.0012924400000000 ] - [ -0.0030514200000000, 0.0013661300000000, 0.0012307200000000 ] - [ -0.0031726900000000, 0.0014519400000000, 0.0012772600000000 ] - [ -0.0030853800000000, 0.0015011800000000, 0.0012165700000000 ] - [ 0.0027416600000000, 0.0028906500000000, -0.0020133700000000 ] - [ 0.0030306800000000, 0.0013810600000000, -0.0010989300000000 ] - [ 0.0047873000000000, 0.0018617800000000, -0.0010856000000000 ] - [ 0.0031243700000000, 0.0014996100000000, -0.0010584900000000 ] - [ 0.0008957500000000, 0.0041954400000000, 0.0007836300000000 ] - [ -0.0029713900000000, -0.0003105900000000, 0.0007564100000000 ] - [ 0.0008623800000000, 0.0041019600000000, 0.0006779800000000 ] - [ 0.0006940500000000, 0.0044689800000000, 0.0014600600000000 ] - [ -0.0008903600000000, 0.0040455900000000, -0.0006658100000000 ] - [ -0.0008499500000000, 0.0039630100000000, -0.0006335100000000 ] - [ -0.0008415900000000, 0.0040495300000000, -0.0006608000000000 ] - [ -0.0009600100000000, 0.0040724900000000, -0.0006976300000000 ] - [ -0.0010284100000000, -0.0041079600000000, -0.0008413500000000 ] - [ -0.0009129300000000, -0.0043627100000000, -0.0006491200000000 ] - [ -0.0009428800000000, -0.0041963700000000, -0.0006700800000000 ] - [ -0.0007331500000000, -0.0039335000000000, -0.0006528700000000 ] - [ 0.0008680600000000, -0.0041257300000000, 0.0006398600000000 ] - [ 0.0010988100000000, -0.0042924200000000, 0.0010682600000000 ] - [ 0.0008057800000000, -0.0041326300000000, 0.0005855100000000 ] - [ 0.0012024200000000, -0.0042429900000000, 0.0009202200000000 ]- atom: 81 displacement: [ 0.0041669031244200, 0.0000000000000000, -0.0090904850449081 ] forces: - [ -0.0012968500000000, -0.0045561200000000, 0.0002456300000000 ] - [ 0.0288405800000000, 0.0039769300000000, -0.0120817800000000 ] - [ -0.0010983700000000, -0.0043966700000000, -0.0007129900000000 ] - [ -0.0009095800000000, -0.0049921900000000, -0.0007441800000000 ] - [ 0.0011989400000000, -0.0044861300000000, 0.0005853100000000 ] - [ 0.0011284200000000, -0.0044762400000000, 0.0005264600000000 ] - [ 0.0012152400000000, -0.0044996900000000, 0.0005624300000000 ] - [ 0.0011993300000000, -0.0044971300000000, 0.0005394600000000 ] - [ 0.0010781300000000, 0.0042584100000000, 0.0004082100000000 ] - [ 0.0013823400000000, 0.0041987800000000, 0.0005679200000000 ] - [ 0.0011789100000000, 0.0043034800000000, 0.0005756000000000 ] - [ 0.0012164500000000, 0.0043251700000000, 0.0005266200000000 ] - [ -0.0011743700000000, 0.0044498700000000, -0.0007005700000000 ] - [ -0.0020611700000000, 0.0050251000000000, 0.0001265100000000 ] - [ -0.0013326500000000, 0.0045821200000000, -0.0007530800000000 ] - [ 0.0003886300000000, 0.0044186900000000, -0.0005819400000000 ] - [ -0.0012402900000000, 0.0015286100000000, -0.0019300400000000 ] - [ -0.0068471400000000, -0.0038213400000000, -0.0078034100000000 ] - [ -0.0018791300000000, 0.0013145600000000, -0.0018582700000000 ] - [ -0.0009981000000000, 0.0007517000000000, -0.0011161600000000 ] - [ 0.0011170500000000, 0.0015697800000000, 0.0018421800000000 ] - [ 0.0011963100000000, 0.0016167800000000, 0.0018625100000000 ] - [ 0.0011475100000000, 0.0016279100000000, 0.0018451800000000 ] - [ 0.0011796000000000, 0.0015727600000000, 0.0018653900000000 ] - [ 0.0011863000000000, -0.0018064000000000, 0.0019695200000000 ] - [ 0.0009322100000000, -0.0019575700000000, 0.0019334900000000 ] - [ 0.0011821400000000, -0.0017388600000000, 0.0019281900000000 ] - [ 0.0012784800000000, -0.0016691000000000, 0.0018848500000000 ] - [ -0.0011605600000000, -0.0016441800000000, -0.0018643100000000 ] - [ -0.0013652200000000, -0.0016412500000000, -0.0016531100000000 ] - [ -0.0012495900000000, -0.0017967600000000, -0.0018537600000000 ] - [ -0.0015135300000000, -0.0008968700000000, -0.0028009100000000 ] - [ 0.0007263000000000, -0.0000282500000000, -0.0017417500000000 ] - [ -0.0017094500000000, -0.0000512000000000, 0.0025673300000000 ] - [ 0.0005859000000000, -0.0005018300000000, -0.0016577100000000 ] - [ 0.0000909900000000, -0.0000632400000000, -0.0012496200000000 ] - [ -0.0007184600000000, -0.0004348300000000, 0.0016214400000000 ] - [ -0.0007270000000000, -0.0004581500000000, 0.0016264700000000 ] - [ -0.0007275400000000, -0.0004798400000000, 0.0016102600000000 ] - [ -0.0007726600000000, -0.0004219600000000, 0.0015979000000000 ] - [ -0.0006463900000000, 0.0006308300000000, 0.0014985900000000 ] - [ -0.0006101500000000, 0.0004348600000000, 0.0014245400000000 ] - [ -0.0006846800000000, 0.0004962800000000, 0.0014807500000000 ] - [ -0.0007701000000000, 0.0004186300000000, 0.0014619100000000 ] - [ 0.0006636600000000, 0.0000286800000000, -0.0017224300000000 ] - [ 0.0006207700000000, 0.0007846000000000, -0.0017704700000000 ] - [ 0.0007460800000000, 0.0006066300000000, -0.0017158700000000 ] - [ 0.0005681700000000, 0.0005180900000000, -0.0018153400000000 ] - [ -0.0021594000000000, -0.0007955800000000, 0.0032587000000000 ] - [ -0.0011245100000000, -0.0019391600000000, 0.0043600000000000 ] - [ -0.0024353500000000, 0.0005888300000000, 0.0024927700000000 ] - [ -0.0008202700000000, 0.0013556500000000, 0.0021944700000000 ] - [ 0.0026869300000000, -0.0006904800000000, -0.0034887100000000 ] - [ 0.0026364400000000, -0.0006594300000000, -0.0034561500000000 ] - [ 0.0026787800000000, -0.0006805400000000, -0.0034912500000000 ] - [ 0.0027231200000000, -0.0007911300000000, -0.0034441700000000 ] - [ 0.0026583300000000, 0.0006755900000000, -0.0033913900000000 ] - [ 0.0027115100000000, 0.0008060300000000, -0.0034684300000000 ] - [ 0.0026671800000000, 0.0007387900000000, -0.0034851400000000 ] - [ 0.0027557300000000, 0.0008411100000000, -0.0036409400000000 ] - [ -0.0025801900000000, 0.0008172100000000, 0.0035536200000000 ] - [ -0.0026762100000000, 0.0007148000000000, 0.0035345400000000 ] - [ -0.0027331300000000, 0.0006103600000000, 0.0033315900000000 ] - [ -0.0025020200000000, 0.0011947900000000, 0.0036051200000000 ] - [ 0.0207496500000000, -0.0281442300000000, -0.0273902200000000 ] - [ 0.0045346800000000, 0.0031035800000000, -0.0018835300000000 ] - [ 0.0047190200000000, 0.0038374300000000, -0.0023137300000000 ] - [ 0.0037996700000000, 0.0029239200000000, -0.0020719700000000 ] - [ -0.0041712900000000, 0.0029288800000000, 0.0018456800000000 ] - [ -0.0041582200000000, 0.0028789900000000, 0.0018196700000000 ] - [ -0.0041223300000000, 0.0029238900000000, 0.0018378700000000 ] - [ -0.0041883800000000, 0.0029189700000000, 0.0018357400000000 ] - [ -0.0042139300000000, -0.0028004000000000, 0.0018771300000000 ] - [ -0.0041930900000000, -0.0030702700000000, 0.0020404700000000 ] - [ -0.0041531100000000, -0.0028557500000000, 0.0018120400000000 ] - [ -0.0042230000000000, -0.0028631400000000, 0.0017898800000000 ] - [ 0.0041938600000000, -0.0036182100000000, -0.0018556400000000 ] - [ 0.0042449700000000, -0.0029044000000000, -0.0018626400000000 ] - [ 0.0042589500000000, -0.0024520100000000, -0.0020631200000000 ] - [ 0.0042875400000000, -0.0029117400000000, -0.0017188700000000 ] - [ -0.0416820800000000, 0.0199010200000000, 0.0403945200000000 ] - [ 0.0028674300000000, -0.0014370400000000, -0.0012686800000000 ] - [ 0.0033137900000000, -0.0013263800000000, -0.0008666600000000 ] - [ 0.0030097200000000, -0.0014261100000000, -0.0006764000000000 ] - [ -0.0030706500000000, -0.0015060500000000, 0.0011971600000000 ] - [ -0.0030987600000000, -0.0015042700000000, 0.0012395500000000 ] - [ -0.0031154600000000, -0.0014506800000000, 0.0012500200000000 ] - [ -0.0031073800000000, -0.0014861100000000, 0.0012557100000000 ] - [ -0.0030120600000000, 0.0016056500000000, 0.0010396500000000 ] - [ -0.0030904100000000, 0.0016320400000000, 0.0011012200000000 ] - [ -0.0029692100000000, 0.0015472800000000, 0.0010558000000000 ] - [ -0.0030566400000000, 0.0014976000000000, 0.0011162900000000 ] - [ 0.0034046400000000, 0.0001629900000000, -0.0003258600000000 ] - [ 0.0031098900000000, 0.0016200600000000, -0.0012338400000000 ] - [ 0.0013420800000000, 0.0011039400000000, -0.0012816000000000 ] - [ 0.0030182700000000, 0.0015039800000000, -0.0012783800000000 ] - [ 0.0008790300000000, 0.0039988000000000, 0.0005607900000000 ] - [ 0.0047760100000000, 0.0084712100000000, 0.0005634000000000 ] - [ 0.0009242900000000, 0.0040845800000000, 0.0006757000000000 ] - [ 0.0010631000000000, 0.0037234200000000, -0.0001191800000000 ] - [ -0.0008887400000000, 0.0041510200000000, -0.0006760000000000 ] - [ -0.0009286500000000, 0.0042337300000000, -0.0007093100000000 ] - [ -0.0009353300000000, 0.0041465600000000, -0.0006815100000000 ] - [ -0.0008187800000000, 0.0041243100000000, -0.0006451700000000 ] - [ -0.0007410000000000, -0.0040833600000000, -0.0004981600000000 ] - [ -0.0008642000000000, -0.0038304600000000, -0.0006929300000000 ] - [ -0.0008359400000000, -0.0039993000000000, -0.0006735200000000 ] - [ -0.0010467200000000, -0.0042668600000000, -0.0006890200000000 ] - [ 0.0009106800000000, -0.0040692000000000, 0.0007036400000000 ] - [ 0.0006847500000000, -0.0039099800000000, 0.0002671900000000 ] - [ 0.0009710000000000, -0.0040637100000000, 0.0007553600000000 ] - [ 0.0005799100000000, -0.0039545300000000, 0.0004198900000000 ]- atom: 97 displacement: [ 0.0099957998660507, 0.0000000000000000, 0.0002898017216333 ] forces: - [ 0.0077428300000000, -0.0064204400000000, 0.0008331500000000 ] - [ -0.0012508900000000, -0.0041847400000000, -0.0012346200000000 ] - [ -0.0003498100000000, -0.0045046900000000, 0.0001821300000000 ] - [ -0.0015737400000000, -0.0045254300000000, -0.0003468400000000 ] - [ 0.0012364900000000, -0.0043962200000000, 0.0005539400000000 ] - [ 0.0011940800000000, -0.0044231100000000, 0.0005981200000000 ] - [ 0.0011946000000000, -0.0044111300000000, 0.0005964200000000 ] - [ 0.0012277400000000, -0.0044185100000000, 0.0005613600000000 ] - [ 0.0014436200000000, 0.0043800800000000, 0.0007160500000000 ] - [ 0.0013936900000000, 0.0046353300000000, 0.0006005100000000 ] - [ 0.0013799100000000, 0.0044618000000000, 0.0004319400000000 ] - [ 0.0010662100000000, 0.0041581700000000, 0.0006463300000000 ] - [ -0.0007072800000000, 0.0043979500000000, -0.0003092400000000 ] - [ -0.0014233500000000, 0.0043502000000000, -0.0004445600000000 ] - [ -0.0006851200000000, 0.0044592100000000, -0.0001340400000000 ] - [ -0.0012694700000000, 0.0044597000000000, -0.0008210800000000 ] - [ 0.0167544000000000, 0.0037252600000000, -0.0218174800000000 ] - [ -0.0012381100000000, 0.0016485000000000, -0.0020177000000000 ] - [ -0.0015254500000000, 0.0013139300000000, -0.0020624000000000 ] - [ -0.0011700500000000, 0.0017011900000000, -0.0018538600000000 ] - [ 0.0011622300000000, 0.0016402600000000, 0.0018944900000000 ] - [ 0.0011596600000000, 0.0016305600000000, 0.0018888100000000 ] - [ 0.0011447000000000, 0.0016310900000000, 0.0018836800000000 ] - [ 0.0011536000000000, 0.0016306900000000, 0.0018811400000000 ] - [ 0.0033365100000000, -0.0014520900000000, 0.0016757500000000 ] - [ 0.0014617800000000, -0.0011264000000000, 0.0017837600000000 ] - [ 0.0012467100000000, -0.0017178600000000, 0.0018796700000000 ] - [ 0.0010429600000000, -0.0017349500000000, 0.0020173400000000 ] - [ -0.0010310200000000, -0.0016147100000000, -0.0018191200000000 ] - [ -0.0011351800000000, -0.0016102800000000, -0.0018792600000000 ] - [ -0.0012249800000000, -0.0015207200000000, -0.0019529000000000 ] - [ -0.0011367500000000, -0.0016524000000000, -0.0019095300000000 ] - [ 0.0006325300000000, -0.0056581200000000, 0.0011101600000000 ] - [ 0.0012781300000000, -0.0006982200000000, -0.0010297000000000 ] - [ 0.0009463200000000, -0.0009715600000000, -0.0020583400000000 ] - [ 0.0009360000000000, -0.0004698600000000, -0.0015745900000000 ] - [ -0.0006682300000000, -0.0005148900000000, 0.0014894000000000 ] - [ -0.0007115700000000, -0.0004650800000000, 0.0015762800000000 ] - [ -0.0007081400000000, -0.0004706500000000, 0.0015730700000000 ] - [ -0.0006873600000000, -0.0004738800000000, 0.0015597500000000 ] - [ -0.0009646800000000, 0.0004671500000000, 0.0014716900000000 ] - [ -0.0006682600000000, 0.0004423000000000, 0.0015966700000000 ] - [ -0.0005965000000000, 0.0005087500000000, 0.0016551800000000 ] - [ -0.0006800000000000, 0.0005683300000000, 0.0014070200000000 ] - [ 0.0008486800000000, -0.0001173800000000, -0.0019850200000000 ] - [ 0.0006655900000000, 0.0004444600000000, -0.0014269400000000 ] - [ 0.0009158200000000, 0.0006490800000000, -0.0019296500000000 ] - [ 0.0007395500000000, 0.0004218100000000, -0.0014608600000000 ] - [ -0.0044617500000000, -0.0024899700000000, 0.0052276600000000 ] - [ -0.0026506600000000, -0.0006472800000000, 0.0038371800000000 ] - [ -0.0021621500000000, -0.0008946200000000, 0.0030639000000000 ] - [ -0.0028970500000000, -0.0005397400000000, 0.0031821400000000 ] - [ 0.0026520800000000, -0.0006832100000000, -0.0035001000000000 ] - [ 0.0026710300000000, -0.0007085200000000, -0.0034818200000000 ] - [ 0.0026778600000000, -0.0007034900000000, -0.0035177500000000 ] - [ 0.0026689000000000, -0.0006943000000000, -0.0034844200000000 ] - [ 0.0024017400000000, 0.0005054400000000, -0.0034106800000000 ] - [ 0.0026047200000000, 0.0006175500000000, -0.0035693600000000 ] - [ 0.0024722900000000, 0.0005435000000000, -0.0036044000000000 ] - [ 0.0026476600000000, 0.0007869600000000, -0.0034774100000000 ] - [ -0.0027264500000000, 0.0007685500000000, 0.0033996300000000 ] - [ -0.0026444700000000, 0.0006489300000000, 0.0035185700000000 ] - [ -0.0027368300000000, 0.0007130700000000, 0.0035300200000000 ] - [ -0.0026552900000000, 0.0007138600000000, 0.0034708800000000 ] - [ 0.0038743200000000, 0.0028706100000000, -0.0018388700000000 ] - [ 0.0111698400000000, 0.0079251400000000, -0.0101289200000000 ] - [ 0.0043425900000000, 0.0028638800000000, -0.0018787400000000 ] - [ 0.0041155400000000, 0.0014395000000000, -0.0016790300000000 ] - [ -0.0041969500000000, 0.0028862900000000, 0.0018341100000000 ] - [ -0.0041569400000000, 0.0028900400000000, 0.0018350400000000 ] - [ -0.0041704400000000, 0.0029037000000000, 0.0018351600000000 ] - [ -0.0041658100000000, 0.0028927300000000, 0.0018280600000000 ] - [ -0.0042580700000000, -0.0034197700000000, 0.0022568100000000 ] - [ -0.0042857000000000, -0.0025524700000000, 0.0022348000000000 ] - [ -0.0041037900000000, -0.0029410200000000, 0.0018868200000000 ] - [ -0.0043187900000000, -0.0029548900000000, 0.0018652900000000 ] - [ 0.0040421500000000, -0.0028765500000000, -0.0018097500000000 ] - [ 0.0041278600000000, -0.0029474000000000, -0.0018987100000000 ] - [ 0.0041932500000000, -0.0028219700000000, -0.0018501600000000 ] - [ 0.0041208000000000, -0.0029334500000000, -0.0018390200000000 ] - [ 0.0033812900000000, -0.0014942400000000, -0.0010110800000000 ] - [ 0.0070962500000000, 0.0050058200000000, -0.0035499900000000 ] - [ 0.0035037800000000, -0.0015131600000000, -0.0010039100000000 ] - [ 0.0023668600000000, -0.0004707800000000, -0.0016620800000000 ] - [ -0.0030792500000000, -0.0015069200000000, 0.0011616800000000 ] - [ -0.0030870100000000, -0.0014971200000000, 0.0012034800000000 ] - [ -0.0031045600000000, -0.0014786700000000, 0.0012023700000000 ] - [ -0.0030473100000000, -0.0015582300000000, 0.0010983200000000 ] - [ -0.0032066800000000, 0.0013845500000000, 0.0009405500000000 ] - [ -0.0028144400000000, 0.0018238900000000, 0.0012580400000000 ] - [ -0.0030534900000000, 0.0014945900000000, 0.0011166200000000 ] - [ -0.0031517700000000, 0.0015957000000000, 0.0013016800000000 ] - [ 0.0031030000000000, 0.0014628200000000, -0.0012454000000000 ] - [ 0.0030954600000000, 0.0011427600000000, -0.0008068500000000 ] - [ 0.0031313700000000, 0.0014805200000000, -0.0011626900000000 ] - [ 0.0027195500000000, 0.0015852800000000, -0.0010849000000000 ] - [ -0.0397729100000000, 0.0006939300000000, 0.0256967000000000 ] - [ 0.0009466100000000, 0.0041348500000000, 0.0006900900000000 ] - [ 0.0015091100000000, 0.0043176600000000, -0.0004471500000000 ] - [ 0.0009025500000000, 0.0040467600000000, 0.0006899600000000 ] - [ -0.0009047800000000, 0.0041272700000000, -0.0006794800000000 ] - [ -0.0008754300000000, 0.0040903800000000, -0.0006828800000000 ] - [ -0.0008959400000000, 0.0040972400000000, -0.0006778200000000 ] - [ -0.0008915000000000, 0.0041099700000000, -0.0006763300000000 ] - [ -0.0007188700000000, -0.0035899900000000, -0.0000301600000000 ] - [ -0.0008987100000000, -0.0043408800000000, -0.0007311300000000 ] - [ -0.0008939200000000, -0.0040938400000000, -0.0006239500000000 ] - [ -0.0007454200000000, -0.0039733600000000, -0.0005883600000000 ] - [ 0.0007011900000000, -0.0040872600000000, 0.0005315200000000 ] - [ 0.0009477100000000, -0.0041020000000000, 0.0006765900000000 ] - [ 0.0007013300000000, -0.0041279900000000, 0.0005419500000000 ] - [ 0.0009460400000000, -0.0040931200000000, 0.0007216400000000 ]- atom: 97 displacement: [ -0.0099957998660507, 0.0000000000000000, -0.0002898017216333 ] forces: - [ -0.0101161500000000, -0.0021813600000000, -0.0020384200000000 ] - [ -0.0011380100000000, -0.0046401500000000, 0.0001000100000000 ] - [ -0.0020413400000000, -0.0043105100000000, -0.0013463100000000 ] - [ -0.0008093100000000, -0.0042941200000000, -0.0007943200000000 ] - [ 0.0011522200000000, -0.0044248700000000, 0.0005858500000000 ] - [ 0.0011944400000000, -0.0043977300000000, 0.0005417000000000 ] - [ 0.0011934900000000, -0.0044099700000000, 0.0005439400000000 ] - [ 0.0011609300000000, -0.0044017700000000, 0.0005785100000000 ] - [ 0.0009399600000000, 0.0044471800000000, 0.0004271300000000 ] - [ 0.0009926400000000, 0.0041826100000000, 0.0005367000000000 ] - [ 0.0010059400000000, 0.0043576200000000, 0.0007127000000000 ] - [ 0.0013242700000000, 0.0046692200000000, 0.0004964300000000 ] - [ -0.0016766500000000, 0.0044268800000000, -0.0008329800000000 ] - [ -0.0009645200000000, 0.0044710800000000, -0.0006956700000000 ] - [ -0.0017041500000000, 0.0043626300000000, -0.0010087900000000 ] - [ -0.0011192600000000, 0.0043605800000000, -0.0003172200000000 ] - [ -0.0190428000000000, -0.0004014000000000, 0.0184479200000000 ] - [ -0.0010695900000000, 0.0016143400000000, -0.0017516700000000 ] - [ -0.0008123500000000, 0.0020067800000000, -0.0016655400000000 ] - [ -0.0011378600000000, 0.0015655700000000, -0.0019166600000000 ] - [ 0.0011452500000000, 0.0016259000000000, 0.0018761300000000 ] - [ 0.0011481400000000, 0.0016355100000000, 0.0018825000000000 ] - [ 0.0011625700000000, 0.0016350500000000, 0.0018871200000000 ] - [ 0.0011543100000000, 0.0016354500000000, 0.0018894700000000 ] - [ -0.0010019700000000, -0.0017927400000000, 0.0020801100000000 ] - [ 0.0008429000000000, -0.0021345300000000, 0.0019872200000000 ] - [ 0.0010606500000000, -0.0015491900000000, 0.0018915700000000 ] - [ 0.0012693000000000, -0.0015331300000000, 0.0017487800000000 ] - [ -0.0012759800000000, -0.0016510100000000, -0.0019523000000000 ] - [ -0.0011717000000000, -0.0016553400000000, -0.0018912700000000 ] - [ -0.0010827400000000, -0.0017484700000000, -0.0018146300000000 ] - [ -0.0011705900000000, -0.0016132300000000, -0.0018613000000000 ] - [ 0.0007391600000000, 0.0046534500000000, -0.0042032700000000 ] - [ 0.0000998700000000, -0.0002549400000000, -0.0020893600000000 ] - [ 0.0004214200000000, -0.0000019900000000, -0.0010537300000000 ] - [ 0.0004356300000000, -0.0004871500000000, -0.0015373200000000 ] - [ -0.0007039600000000, -0.0004433600000000, 0.0016226000000000 ] - [ -0.0006611800000000, -0.0004927400000000, 0.0015356700000000 ] - [ -0.0006644000000000, -0.0004873700000000, 0.0015393700000000 ] - [ -0.0006854200000000, -0.0004842900000000, 0.0015524900000000 ] - [ -0.0004074000000000, 0.0004874700000000, 0.0016381700000000 ] - [ -0.0007041300000000, 0.0005149600000000, 0.0015161900000000 ] - [ -0.0007773200000000, 0.0004494100000000, 0.0014572500000000 ] - [ -0.0006933100000000, 0.0003880800000000, 0.0017080100000000 ] - [ 0.0005228800000000, 0.0010772600000000, -0.0011250800000000 ] - [ 0.0007094000000000, 0.0005147900000000, -0.0016848700000000 ] - [ 0.0004628800000000, 0.0003133000000000, -0.0011889100000000 ] - [ 0.0006333900000000, 0.0005365700000000, -0.0016516200000000 ] - [ -0.0008767600000000, 0.0011069000000000, 0.0017518300000000 ] - [ -0.0026764300000000, -0.0007598200000000, 0.0031435200000000 ] - [ -0.0031695400000000, -0.0004992600000000, 0.0039359100000000 ] - [ -0.0024310800000000, -0.0008694400000000, 0.0037985700000000 ] - [ 0.0026763500000000, -0.0007244800000000, -0.0034802400000000 ] - [ 0.0026571100000000, -0.0006995300000000, -0.0034984000000000 ] - [ 0.0026502600000000, -0.0007036500000000, -0.0034622100000000 ] - [ 0.0026592000000000, -0.0007139200000000, -0.0034956800000000 ] - [ 0.0029435400000000, 0.0009069400000000, -0.0035713400000000 ] - [ 0.0027211000000000, 0.0007912500000000, -0.0034122900000000 ] - [ 0.0028577600000000, 0.0008583700000000, -0.0033792800000000 ] - [ 0.0026806300000000, 0.0006199600000000, -0.0035021600000000 ] - [ -0.0026017700000000, 0.0006405300000000, 0.0035808800000000 ] - [ -0.0026832000000000, 0.0007597500000000, 0.0034619300000000 ] - [ -0.0025932900000000, 0.0006919800000000, 0.0034507000000000 ] - [ -0.0026724100000000, 0.0006944100000000, 0.0035093000000000 ] - [ 0.0044600000000000, 0.0029310900000000, -0.0018240100000000 ] - [ -0.0029689200000000, -0.0022274900000000, 0.0066178800000000 ] - [ 0.0039958800000000, 0.0029398600000000, -0.0017807700000000 ] - [ 0.0042072500000000, 0.0043552400000000, -0.0019863200000000 ] - [ -0.0041370500000000, 0.0029143600000000, 0.0018280600000000 ] - [ -0.0041763200000000, 0.0029105100000000, 0.0018270000000000 ] - [ -0.0041629000000000, 0.0028966000000000, 0.0018270400000000 ] - [ -0.0041677000000000, 0.0029072700000000, 0.0018343800000000 ] - [ -0.0040830800000000, -0.0023773500000000, 0.0014008800000000 ] - [ -0.0040406900000000, -0.0032390800000000, 0.0014329700000000 ] - [ -0.0042299100000000, -0.0028603100000000, 0.0017758500000000 ] - [ -0.0040153800000000, -0.0028447300000000, 0.0017968000000000 ] - [ 0.0042915700000000, -0.0029231400000000, -0.0018529100000000 ] - [ 0.0042053600000000, -0.0028520200000000, -0.0017635600000000 ] - [ 0.0041386600000000, -0.0029782200000000, -0.0018120500000000 ] - [ 0.0042128500000000, -0.0028721000000000, -0.0018196900000000 ] - [ 0.0027588900000000, -0.0015057700000000, -0.0013219800000000 ] - [ -0.0010085300000000, -0.0080902900000000, 0.0012468200000000 ] - [ 0.0026264700000000, -0.0014851100000000, -0.0013379500000000 ] - [ 0.0037736100000000, -0.0025274700000000, -0.0006616700000000 ] - [ -0.0030619000000000, -0.0014927800000000, 0.0011711100000000 ] - [ -0.0030545200000000, -0.0015027100000000, 0.0011292200000000 ] - [ -0.0030363800000000, -0.0015211400000000, 0.0011299000000000 ] - [ -0.0030935600000000, -0.0014432500000000, 0.0012339800000000 ] - [ -0.0029293000000000, 0.0016135600000000, 0.0013943300000000 ] - [ -0.0033237400000000, 0.0011755300000000, 0.0010765900000000 ] - [ -0.0030882400000000, 0.0015047900000000, 0.0012179300000000 ] - [ -0.0029869200000000, 0.0014051500000000, 0.0010309000000000 ] - [ 0.0030373400000000, 0.0015394000000000, -0.0010883900000000 ] - [ 0.0030443700000000, 0.0018702200000000, -0.0015307300000000 ] - [ 0.0030101200000000, 0.0015187100000000, -0.0011694200000000 ] - [ 0.0034220200000000, 0.0014168300000000, -0.0012438200000000 ] - [ 0.0417068700000000, 0.0073503700000000, -0.0248953500000000 ] - [ 0.0008325600000000, 0.0040605800000000, 0.0006517200000000 ] - [ 0.0002804400000000, 0.0038573000000000, 0.0017644800000000 ] - [ 0.0008755300000000, 0.0041495200000000, 0.0006529000000000 ] - [ -0.0008743200000000, 0.0040683400000000, -0.0006628500000000 ] - [ -0.0009031200000000, 0.0041046700000000, -0.0006595100000000 ] - [ -0.0008830300000000, 0.0040984500000000, -0.0006648600000000 ] - [ -0.0008870500000000, 0.0040853500000000, -0.0006656700000000 ] - [ -0.0010695700000000, -0.0046147900000000, -0.0013099400000000 ] - [ -0.0008775600000000, -0.0038536300000000, -0.0006102700000000 ] - [ -0.0008860200000000, -0.0040992900000000, -0.0007180300000000 ] - [ -0.0010345400000000, -0.0042292900000000, -0.0007516100000000 ] - [ 0.0010772100000000, -0.0041095300000000, 0.0008103400000000 ] - [ 0.0008317000000000, -0.0040938500000000, 0.0006659300000000 ] - [ 0.0010778600000000, -0.0040684300000000, 0.0008009800000000 ] - [ 0.0008326700000000, -0.0041022400000000, 0.0006200700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006107800000000, 0.0631744900000000, -0.0040423200000000 ] - [ -0.0012885400000000, -0.0041214400000000, -0.0010576400000000 ] - [ -0.0013515300000000, -0.0037039400000000, -0.0004046200000000 ] - [ -0.0008143000000000, -0.0041931100000000, -0.0007349300000000 ] - [ 0.0012824300000000, -0.0044230000000000, 0.0005911200000000 ] - [ 0.0011862200000000, -0.0044628900000000, 0.0005924700000000 ] - [ 0.0012002600000000, -0.0044601600000000, 0.0005852500000000 ] - [ 0.0012196300000000, -0.0044515200000000, 0.0005359400000000 ] - [ 0.0018943300000000, 0.0039404700000000, 0.0009464100000000 ] - [ 0.0010169400000000, 0.0043847900000000, 0.0006890200000000 ] - [ 0.0013801800000000, 0.0044062600000000, 0.0005618100000000 ] - [ 0.0011312900000000, 0.0042087900000000, 0.0004172300000000 ] - [ -0.0012582600000000, 0.0042596000000000, -0.0004556100000000 ] - [ -0.0010927700000000, 0.0043475000000000, -0.0006263200000000 ] - [ -0.0011033500000000, 0.0044613100000000, -0.0007204900000000 ] - [ -0.0012180200000000, 0.0043746800000000, -0.0006839700000000 ] - [ -0.0009204800000000, 0.0072969600000000, -0.0024350000000000 ] - [ -0.0012142800000000, 0.0015430000000000, -0.0018871900000000 ] - [ -0.0020122500000000, -0.0005333200000000, -0.0004637800000000 ] - [ -0.0010951800000000, 0.0015100700000000, -0.0018911200000000 ] - [ 0.0011739900000000, 0.0016096900000000, 0.0018778900000000 ] - [ 0.0011610400000000, 0.0016148400000000, 0.0018757700000000 ] - [ 0.0011594600000000, 0.0016155500000000, 0.0018575800000000 ] - [ 0.0011355000000000, 0.0016092100000000, 0.0018688900000000 ] - [ 0.0020353600000000, -0.0026371000000000, 0.0023435800000000 ] - [ 0.0008971400000000, -0.0023447100000000, 0.0019289800000000 ] - [ 0.0012486100000000, -0.0016925500000000, 0.0018090300000000 ] - [ 0.0008841600000000, -0.0016276900000000, 0.0020321700000000 ] - [ -0.0011626300000000, -0.0016504400000000, -0.0019259900000000 ] - [ -0.0011193900000000, -0.0016738300000000, -0.0018633300000000 ] - [ -0.0011466300000000, -0.0016473700000000, -0.0019348100000000 ] - [ -0.0012004100000000, -0.0016869200000000, -0.0019172000000000 ] - [ -0.0007862300000000, 0.0062735400000000, -0.0063441100000000 ] - [ 0.0015380100000000, -0.0002327300000000, -0.0009410200000000 ] - [ 0.0004888600000000, -0.0004584600000000, -0.0012075100000000 ] - [ 0.0003645200000000, -0.0004497300000000, -0.0016018400000000 ] - [ -0.0007235000000000, -0.0004447300000000, 0.0015517400000000 ] - [ -0.0007116000000000, -0.0004277400000000, 0.0016180000000000 ] - [ -0.0007002700000000, -0.0004112600000000, 0.0015051000000000 ] - [ -0.0007088700000000, -0.0004508000000000, 0.0015835200000000 ] - [ -0.0008249600000000, 0.0001401100000000, 0.0013144700000000 ] - [ -0.0006557100000000, 0.0004950300000000, 0.0016062400000000 ] - [ -0.0006119200000000, 0.0005891600000000, 0.0015855800000000 ] - [ -0.0006657600000000, 0.0004818800000000, 0.0015443800000000 ] - [ 0.0004046200000000, 0.0007506000000000, -0.0015535600000000 ] - [ 0.0007520900000000, 0.0005890700000000, -0.0014827300000000 ] - [ 0.0006187600000000, 0.0004714800000000, -0.0014133600000000 ] - [ 0.0006414500000000, 0.0004348300000000, -0.0015555800000000 ] - [ -0.0051501100000000, 0.0016806300000000, 0.0019556800000000 ] - [ -0.0028584400000000, -0.0005677100000000, 0.0035946200000000 ] - [ -0.0040236100000000, -0.0000501600000000, 0.0045975900000000 ] - [ -0.0026162000000000, -0.0006306600000000, 0.0035111900000000 ] - [ 0.0026577100000000, -0.0006936500000000, -0.0034877400000000 ] - [ 0.0026556800000000, -0.0007085200000000, -0.0034739900000000 ] - [ 0.0026487700000000, -0.0007171300000000, -0.0034650700000000 ] - [ 0.0026690400000000, -0.0006994700000000, -0.0034865500000000 ] - [ 0.0023825800000000, 0.0023015300000000, -0.0039110100000000 ] - [ 0.0028346600000000, 0.0007676300000000, -0.0033191800000000 ] - [ 0.0024609000000000, 0.0003148200000000, -0.0037293400000000 ] - [ 0.0027517400000000, 0.0007941700000000, -0.0035953300000000 ] - [ -0.0025503400000000, 0.0008911700000000, 0.0035450100000000 ] - [ -0.0026860000000000, 0.0006682200000000, 0.0035148700000000 ] - [ -0.0026237900000000, 0.0007509900000000, 0.0034954100000000 ] - [ -0.0026257600000000, 0.0007515300000000, 0.0034950000000000 ] - [ 0.0043404000000000, 0.0029632400000000, -0.0018958900000000 ] - [ 0.0070306800000000, 0.0050965900000000, -0.0010919600000000 ] - [ 0.0041535000000000, 0.0029751000000000, -0.0016232100000000 ] - [ 0.0042553400000000, 0.0035756500000000, 0.0000503800000000 ] - [ -0.0041698400000000, 0.0028978800000000, 0.0018369200000000 ] - [ -0.0041551900000000, 0.0029205000000000, 0.0018111100000000 ] - [ -0.0041614000000000, 0.0029176600000000, 0.0018331100000000 ] - [ -0.0041539900000000, 0.0029088500000000, 0.0018254100000000 ] - [ -0.0037019700000000, -0.0028492900000000, 0.0021730900000000 ] - [ -0.0046235700000000, -0.0027639200000000, 0.0020519100000000 ] - [ -0.0040553000000000, -0.0029133000000000, 0.0018539700000000 ] - [ -0.0043509800000000, -0.0030299200000000, 0.0017710900000000 ] - [ 0.0041865400000000, -0.0028523600000000, -0.0018553200000000 ] - [ 0.0040590000000000, -0.0027221600000000, -0.0018980600000000 ] - [ 0.0041706600000000, -0.0029125600000000, -0.0017903800000000 ] - [ 0.0041494800000000, -0.0028407500000000, -0.0018605300000000 ] - [ 0.0033044800000000, -0.0014758400000000, -0.0009516300000000 ] - [ 0.0082142600000000, 0.0055615200000000, -0.0036291300000000 ] - [ 0.0022181500000000, -0.0013207400000000, -0.0015463800000000 ] - [ 0.0029934100000000, -0.0014774000000000, -0.0007928500000000 ] - [ -0.0031013900000000, -0.0014845100000000, 0.0012105900000000 ] - [ -0.0031379600000000, -0.0014712800000000, 0.0012849400000000 ] - [ -0.0031295400000000, -0.0014944300000000, 0.0011932200000000 ] - [ -0.0030758600000000, -0.0015211500000000, 0.0011921800000000 ] - [ -0.0033102700000000, 0.0020714700000000, 0.0010454100000000 ] - [ -0.0028213400000000, 0.0019934000000000, 0.0009878700000000 ] - [ -0.0030539600000000, 0.0014869100000000, 0.0010654000000000 ] - [ -0.0031770000000000, 0.0016510100000000, 0.0013030900000000 ] - [ 0.0029797500000000, 0.0016505300000000, -0.0011711200000000 ] - [ 0.0030444800000000, 0.0014869100000000, -0.0010272500000000 ] - [ 0.0030723800000000, 0.0014588700000000, -0.0011352600000000 ] - [ 0.0032464000000000, 0.0018372300000000, -0.0008781300000000 ] - [ -0.0026908200000000, -0.0921891800000000, 0.0061021200000000 ] - [ 0.0009263200000000, 0.0040105100000000, 0.0006825900000000 ] - [ 0.0011292400000000, 0.0047017000000000, 0.0003463500000000 ] - [ 0.0008387800000000, 0.0040549900000000, 0.0006431000000000 ] - [ -0.0009189200000000, 0.0041017100000000, -0.0006828300000000 ] - [ -0.0008819200000000, 0.0041224000000000, -0.0006816300000000 ] - [ -0.0008888900000000, 0.0040974400000000, -0.0006691400000000 ] - [ -0.0009014400000000, 0.0041324900000000, -0.0006800700000000 ] - [ -0.0003987000000000, -0.0026962300000000, 0.0003538500000000 ] - [ -0.0011345300000000, -0.0037025700000000, -0.0006834500000000 ] - [ -0.0008921900000000, -0.0039201000000000, -0.0004886500000000 ] - [ -0.0007495500000000, -0.0038608500000000, -0.0010829300000000 ] - [ 0.0009228200000000, -0.0041472600000000, 0.0005702000000000 ] - [ 0.0008857800000000, -0.0040659700000000, 0.0006549500000000 ] - [ 0.0008774800000000, -0.0041476800000000, 0.0006848600000000 ] - [ 0.0008931100000000, -0.0040659700000000, 0.0006687600000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017218300000000, -0.0757923600000000, 0.0028168800000000 ] - [ -0.0011006000000000, -0.0047022500000000, -0.0000785900000000 ] - [ -0.0010340900000000, -0.0051219200000000, -0.0007418100000000 ] - [ -0.0015771700000000, -0.0046307300000000, -0.0004017200000000 ] - [ 0.0011073600000000, -0.0043966900000000, 0.0005484600000000 ] - [ 0.0012022500000000, -0.0043586500000000, 0.0005484500000000 ] - [ 0.0011883000000000, -0.0043610300000000, 0.0005544300000000 ] - [ 0.0011699700000000, -0.0043689100000000, 0.0006036500000000 ] - [ 0.0005061700000000, 0.0048787900000000, 0.0002027900000000 ] - [ 0.0013695700000000, 0.0044393100000000, 0.0004558100000000 ] - [ 0.0010113200000000, 0.0044131700000000, 0.0005711900000000 ] - [ 0.0012570800000000, 0.0046095900000000, 0.0007199200000000 ] - [ -0.0011323400000000, 0.0045714100000000, -0.0006785500000000 ] - [ -0.0012966200000000, 0.0044734400000000, -0.0005121500000000 ] - [ -0.0012821600000000, 0.0043560200000000, -0.0004242000000000 ] - [ -0.0011706500000000, 0.0044458600000000, -0.0004538600000000 ] - [ -0.0013200700000000, -0.0039951800000000, -0.0014886800000000 ] - [ -0.0010920800000000, 0.0017256500000000, -0.0018847400000000 ] - [ -0.0003074900000000, 0.0038003800000000, -0.0032824500000000 ] - [ -0.0012116300000000, 0.0017583800000000, -0.0018815400000000 ] - [ 0.0011336400000000, 0.0016562700000000, 0.0018930100000000 ] - [ 0.0011465100000000, 0.0016513300000000, 0.0018958700000000 ] - [ 0.0011480800000000, 0.0016504500000000, 0.0019135900000000 ] - [ 0.0011717700000000, 0.0016569700000000, 0.0019020300000000 ] - [ 0.0002878900000000, -0.0006464700000000, 0.0014398900000000 ] - [ 0.0013963100000000, -0.0009377800000000, 0.0018397700000000 ] - [ 0.0010595400000000, -0.0015757000000000, 0.0019580000000000 ] - [ 0.0014210700000000, -0.0016405100000000, 0.0017396100000000 ] - [ -0.0011432800000000, -0.0016158400000000, -0.0018480400000000 ] - [ -0.0011879200000000, -0.0015920400000000, -0.0019076800000000 ] - [ -0.0011606000000000, -0.0016107800000000, -0.0018349400000000 ] - [ -0.0011063600000000, -0.0015794500000000, -0.0018533700000000 ] - [ 0.0022297400000000, -0.0074467100000000, 0.0032771300000000 ] - [ -0.0001720700000000, -0.0007239500000000, -0.0021728300000000 ] - [ 0.0008899600000000, -0.0004870400000000, -0.0019048600000000 ] - [ 0.0010092100000000, -0.0005078900000000, -0.0015114900000000 ] - [ -0.0006498100000000, -0.0005124100000000, 0.0015607800000000 ] - [ -0.0006608400000000, -0.0005297800000000, 0.0014948900000000 ] - [ -0.0006723800000000, -0.0005448600000000, 0.0016058800000000 ] - [ -0.0006637300000000, -0.0005067900000000, 0.0015289400000000 ] - [ -0.0005488300000000, 0.0008087400000000, 0.0017919700000000 ] - [ -0.0007187600000000, 0.0004627500000000, 0.0015076100000000 ] - [ -0.0007635900000000, 0.0003736000000000, 0.0015312700000000 ] - [ -0.0007075500000000, 0.0004770700000000, 0.0015696200000000 ] - [ 0.0009681900000000, 0.0002055500000000, -0.0015644300000000 ] - [ 0.0006228600000000, 0.0003714100000000, -0.0016305900000000 ] - [ 0.0007598600000000, 0.0004914100000000, -0.0017118700000000 ] - [ 0.0007326700000000, 0.0005234100000000, -0.0015576800000000 ] - [ -0.0001862900000000, -0.0030695000000000, 0.0049569100000000 ] - [ -0.0024644900000000, -0.0008437700000000, 0.0033855000000000 ] - [ -0.0012718900000000, -0.0013742300000000, 0.0023672600000000 ] - [ -0.0027105800000000, -0.0007816900000000, 0.0034712500000000 ] - [ 0.0026705300000000, -0.0007142200000000, -0.0034927600000000 ] - [ 0.0026724700000000, -0.0006996500000000, -0.0035058900000000 ] - [ 0.0026792200000000, -0.0006909800000000, -0.0035148100000000 ] - [ 0.0026593400000000, -0.0007085000000000, -0.0034936600000000 ] - [ 0.0029361600000000, -0.0008634400000000, -0.0030800800000000 ] - [ 0.0024999700000000, 0.0006417100000000, -0.0036567500000000 ] - [ 0.0028670000000000, 0.0010845400000000, -0.0032561100000000 ] - [ 0.0025778900000000, 0.0006141500000000, -0.0033851000000000 ] - [ -0.0027782400000000, 0.0005222900000000, 0.0034360100000000 ] - [ -0.0026415200000000, 0.0007397700000000, 0.0034657400000000 ] - [ -0.0027087700000000, 0.0006502800000000, 0.0034891200000000 ] - [ -0.0027031200000000, 0.0006558000000000, 0.0034850700000000 ] - [ 0.0039933500000000, 0.0028345600000000, -0.0017667200000000 ] - [ 0.0013537100000000, 0.0007222400000000, -0.0026048800000000 ] - [ 0.0041781600000000, 0.0028222300000000, -0.0020412400000000 ] - [ 0.0040691700000000, 0.0022033800000000, -0.0037541900000000 ] - [ -0.0041649300000000, 0.0029019400000000, 0.0018254000000000 ] - [ -0.0041780600000000, 0.0028798700000000, 0.0018506500000000 ] - [ -0.0041724000000000, 0.0028832000000000, 0.0018288500000000 ] - [ -0.0041796100000000, 0.0028912200000000, 0.0018367500000000 ] - [ -0.0046081700000000, -0.0029507200000000, 0.0014958900000000 ] - [ -0.0037143000000000, -0.0030366900000000, 0.0016095600000000 ] - [ -0.0042789100000000, -0.0028880600000000, 0.0018071300000000 ] - [ -0.0039832100000000, -0.0027727300000000, 0.0018905700000000 ] - [ 0.0041479100000000, -0.0029488600000000, -0.0018066600000000 ] - [ 0.0042736900000000, -0.0030723900000000, -0.0017637800000000 ] - [ 0.0041624500000000, -0.0028877400000000, -0.0018721600000000 ] - [ 0.0041837900000000, -0.0029662000000000, -0.0017966600000000 ] - [ 0.0028369400000000, -0.0015244800000000, -0.0013824700000000 ] - [ -0.0021593000000000, -0.0087837400000000, 0.0012764600000000 ] - [ 0.0039289800000000, -0.0016797300000000, -0.0007816200000000 ] - [ 0.0031417700000000, -0.0015081200000000, -0.0015452800000000 ] - [ -0.0030407400000000, -0.0015152800000000, 0.0011224800000000 ] - [ -0.0030044800000000, -0.0015294400000000, 0.0010482900000000 ] - [ -0.0030139000000000, -0.0015054900000000, 0.0011396000000000 ] - [ -0.0030651400000000, -0.0014795900000000, 0.0011402600000000 ] - [ -0.0028436700000000, 0.0009454900000000, 0.0012861900000000 ] - [ -0.0033214200000000, 0.0010111300000000, 0.0013441300000000 ] - [ -0.0030870200000000, 0.0015136800000000, 0.0012673100000000 ] - [ -0.0029659800000000, 0.0013524600000000, 0.0010331400000000 ] - [ 0.0031609400000000, 0.0013513700000000, -0.0011637900000000 ] - [ 0.0031027800000000, 0.0015185500000000, -0.0013179500000000 ] - [ 0.0030691500000000, 0.0015416000000000, -0.0011987300000000 ] - [ 0.0028995600000000, 0.0011631500000000, -0.0014577900000000 ] - [ 0.0042702400000000, 0.1045176400000000, -0.0044022700000000 ] - [ 0.0008527200000000, 0.0041853900000000, 0.0006602200000000 ] - [ 0.0006496000000000, 0.0035031900000000, 0.0009993700000000 ] - [ 0.0009400300000000, 0.0041408200000000, 0.0006991200000000 ] - [ -0.0008605800000000, 0.0040928200000000, -0.0006598500000000 ] - [ -0.0008969400000000, 0.0040729100000000, -0.0006611200000000 ] - [ -0.0008900100000000, 0.0040978600000000, -0.0006732000000000 ] - [ -0.0008773700000000, 0.0040630700000000, -0.0006622500000000 ] - [ -0.0013651900000000, -0.0054792900000000, -0.0016755300000000 ] - [ -0.0006478900000000, -0.0044902000000000, -0.0006597900000000 ] - [ -0.0008873100000000, -0.0042764400000000, -0.0008507400000000 ] - [ -0.0010293100000000, -0.0043334100000000, -0.0002694800000000 ] - [ 0.0008573900000000, -0.0040487700000000, 0.0007693600000000 ] - [ 0.0008939500000000, -0.0041304800000000, 0.0006879100000000 ] - [ 0.0009003300000000, -0.0040492900000000, 0.0006591400000000 ] - [ 0.0008847100000000, -0.0041304400000000, 0.0006733200000000 ]- atom: 97 displacement: [ -0.0041669031244200, 0.0000000000000000, 0.0090904850449081 ] forces: - [ -0.0042564800000000, 0.0003253200000000, 0.0055297500000000 ] - [ -0.0012011500000000, -0.0045283600000000, -0.0003048900000000 ] - [ -0.0010765300000000, -0.0042304300000000, -0.0012214600000000 ] - [ -0.0014302000000000, -0.0044863500000000, -0.0003890200000000 ] - [ 0.0011870600000000, -0.0044548000000000, 0.0006060900000000 ] - [ 0.0012072500000000, -0.0044149200000000, 0.0005631800000000 ] - [ 0.0011741000000000, -0.0044020600000000, 0.0005367800000000 ] - [ 0.0011806500000000, -0.0044168600000000, 0.0005762100000000 ] - [ 0.0012604000000000, 0.0045388300000000, 0.0004689400000000 ] - [ 0.0010861200000000, 0.0042931200000000, 0.0006431300000000 ] - [ 0.0011525800000000, 0.0042833200000000, 0.0007136700000000 ] - [ 0.0014010100000000, 0.0046329200000000, 0.0005752500000000 ] - [ -0.0011698500000000, 0.0044730700000000, -0.0006061800000000 ] - [ -0.0012327100000000, 0.0044333200000000, -0.0005884300000000 ] - [ -0.0010008800000000, 0.0042935800000000, -0.0009839600000000 ] - [ -0.0011642700000000, 0.0044252300000000, -0.0005574000000000 ] - [ -0.0302098000000000, -0.0045954800000000, 0.0636249700000000 ] - [ -0.0010761700000000, 0.0015698300000000, -0.0017968500000000 ] - [ -0.0012397400000000, 0.0019367400000000, -0.0021899300000000 ] - [ -0.0012970500000000, 0.0016481100000000, -0.0019499500000000 ] - [ 0.0011468800000000, 0.0016253400000000, 0.0018849600000000 ] - [ 0.0011488900000000, 0.0016256100000000, 0.0018789100000000 ] - [ 0.0011730800000000, 0.0016265900000000, 0.0018597100000000 ] - [ 0.0011427000000000, 0.0016190300000000, 0.0018852300000000 ] - [ -0.0000046200000000, -0.0009710000000000, 0.0015486000000000 ] - [ 0.0008027700000000, -0.0018663300000000, 0.0018675500000000 ] - [ 0.0013109700000000, -0.0017072800000000, 0.0020482100000000 ] - [ 0.0012776000000000, -0.0016347600000000, 0.0017638200000000 ] - [ -0.0011450300000000, -0.0016612900000000, -0.0019208600000000 ] - [ -0.0011763900000000, -0.0016674800000000, -0.0018470100000000 ] - [ -0.0011609800000000, -0.0018449900000000, -0.0018272700000000 ] - [ -0.0011778100000000, -0.0016588600000000, -0.0018411200000000 ] - [ 0.0017853000000000, -0.0018339900000000, 0.0007219700000000 ] - [ 0.0003819300000000, -0.0002026600000000, -0.0018003100000000 ] - [ -0.0004945200000000, -0.0011048800000000, -0.0011734100000000 ] - [ 0.0007652100000000, -0.0004951800000000, -0.0014262300000000 ] - [ -0.0006989300000000, -0.0004561200000000, 0.0015980800000000 ] - [ -0.0006721000000000, -0.0004768500000000, 0.0015490100000000 ] - [ -0.0006829600000000, -0.0005026500000000, 0.0015388500000000 ] - [ -0.0006851500000000, -0.0004807600000000, 0.0015550500000000 ] - [ -0.0003339500000000, 0.0007153100000000, 0.0016734500000000 ] - [ -0.0007972200000000, 0.0004870900000000, 0.0015168500000000 ] - [ -0.0008646400000000, 0.0003574200000000, 0.0013991600000000 ] - [ -0.0006991400000000, 0.0003642400000000, 0.0016737500000000 ] - [ 0.0003191900000000, 0.0010443100000000, -0.0014121000000000 ] - [ 0.0006573000000000, 0.0005131300000000, -0.0016251500000000 ] - [ 0.0007646100000000, 0.0007233200000000, -0.0014249900000000 ] - [ 0.0006973800000000, 0.0005487200000000, -0.0015913200000000 ] - [ -0.0020966400000000, -0.0040896000000000, 0.0141255800000000 ] - [ -0.0025804300000000, -0.0007477500000000, 0.0033180600000000 ] - [ -0.0034121700000000, 0.0014266700000000, 0.0037693700000000 ] - [ -0.0023868800000000, -0.0008142700000000, 0.0035773100000000 ] - [ 0.0026746900000000, -0.0007342300000000, -0.0034843300000000 ] - [ 0.0026580800000000, -0.0007011000000000, -0.0034990300000000 ] - [ 0.0026554200000000, -0.0006532800000000, -0.0034613300000000 ] - [ 0.0026726600000000, -0.0007061100000000, -0.0034971000000000 ] - [ 0.0029225700000000, 0.0003636300000000, -0.0032301900000000 ] - [ 0.0027951800000000, 0.0007267400000000, -0.0034266100000000 ] - [ 0.0029124400000000, 0.0011810200000000, -0.0031889000000000 ] - [ 0.0026744200000000, 0.0007144200000000, -0.0034901200000000 ] - [ -0.0026738500000000, 0.0006894800000000, 0.0036195600000000 ] - [ -0.0026829400000000, 0.0006868100000000, 0.0034735800000000 ] - [ -0.0026342600000000, 0.0006999000000000, 0.0034437200000000 ] - [ -0.0027147800000000, 0.0006718200000000, 0.0033722400000000 ] - [ 0.0040083200000000, 0.0027395000000000, -0.0019487100000000 ] - [ -0.0048803300000000, -0.0010125700000000, 0.0053606200000000 ] - [ 0.0043610900000000, 0.0028180600000000, -0.0019862100000000 ] - [ 0.0047815800000000, 0.0047078800000000, -0.0011308400000000 ] - [ -0.0041505800000000, 0.0028996100000000, 0.0018306500000000 ] - [ -0.0041668200000000, 0.0029073100000000, 0.0018291600000000 ] - [ -0.0041649700000000, 0.0028944400000000, 0.0018220300000000 ] - [ -0.0041731700000000, 0.0029066900000000, 0.0018244100000000 ] - [ -0.0041599000000000, -0.0023247400000000, 0.0018446600000000 ] - [ -0.0038082300000000, -0.0033556100000000, 0.0017107000000000 ] - [ -0.0043247300000000, -0.0028833600000000, 0.0017504900000000 ] - [ -0.0041479800000000, -0.0028773000000000, 0.0017305400000000 ] - [ 0.0042989300000000, -0.0029267900000000, -0.0018579500000000 ] - [ 0.0040842900000000, -0.0029093900000000, -0.0017156200000000 ] - [ 0.0041998700000000, -0.0029131200000000, -0.0018232800000000 ] - [ 0.0041707000000000, -0.0028949600000000, -0.0018830400000000 ] - [ 0.0029353900000000, -0.0015244700000000, -0.0011210100000000 ] - [ 0.0006944500000000, -0.0032231700000000, -0.0004042100000000 ] - [ 0.0034754900000000, -0.0013471700000000, -0.0009655700000000 ] - [ 0.0035618800000000, -0.0020735100000000, -0.0000713200000000 ] - [ -0.0030645800000000, -0.0014988000000000, 0.0011747400000000 ] - [ -0.0030874600000000, -0.0014980400000000, 0.0011789200000000 ] - [ -0.0030701600000000, -0.0015178900000000, 0.0011561600000000 ] - [ -0.0030492200000000, -0.0014790400000000, 0.0011830700000000 ] - [ -0.0029508000000000, 0.0016129800000000, 0.0011125100000000 ] - [ -0.0032513200000000, 0.0014223700000000, 0.0011171400000000 ] - [ -0.0031110700000000, 0.0015817100000000, 0.0011741900000000 ] - [ -0.0029808000000000, 0.0015158700000000, 0.0011553800000000 ] - [ 0.0031526100000000, 0.0015392200000000, -0.0011755700000000 ] - [ 0.0028958400000000, 0.0017574400000000, -0.0011378200000000 ] - [ 0.0031061500000000, 0.0015795200000000, -0.0011729500000000 ] - [ 0.0032257200000000, 0.0021313600000000, -0.0007948600000000 ] - [ 0.0445766600000000, 0.0103567600000000, -0.0979469100000000 ] - [ 0.0008827600000000, 0.0040924900000000, 0.0006637400000000 ] - [ -0.0004523700000000, 0.0036982100000000, 0.0037994800000000 ] - [ 0.0009002800000000, 0.0040929800000000, 0.0006872600000000 ] - [ -0.0008907300000000, 0.0040962700000000, -0.0006797300000000 ] - [ -0.0009061200000000, 0.0041102800000000, -0.0006557900000000 ] - [ -0.0008930300000000, 0.0040963800000000, -0.0006602500000000 ] - [ -0.0008937000000000, 0.0041010800000000, -0.0006631800000000 ] - [ -0.0003977900000000, -0.0033702700000000, 0.0000877100000000 ] - [ -0.0009413600000000, -0.0040067900000000, -0.0006306900000000 ] - [ -0.0008420900000000, -0.0039329000000000, -0.0008323300000000 ] - [ -0.0008777000000000, -0.0045234100000000, -0.0006134000000000 ] - [ 0.0008471600000000, -0.0041152900000000, 0.0007880200000000 ] - [ 0.0009112100000000, -0.0040941100000000, 0.0006896900000000 ] - [ 0.0008382000000000, -0.0039945900000000, 0.0007838700000000 ] - [ 0.0008703200000000, -0.0040844200000000, 0.0006710100000000 ]- atom: 97 displacement: [ 0.0041669031244200, 0.0000000000000000, -0.0090904850449081 ] forces: - [ 0.0018654900000000, -0.0091684300000000, -0.0066633200000000 ] - [ -0.0011844800000000, -0.0042947900000000, -0.0008296800000000 ] - [ -0.0012990300000000, -0.0045663000000000, 0.0000588200000000 ] - [ -0.0009623300000000, -0.0043362100000000, -0.0007524300000000 ] - [ 0.0012020300000000, -0.0043664500000000, 0.0005341500000000 ] - [ 0.0011810800000000, -0.0044070700000000, 0.0005776300000000 ] - [ 0.0012157400000000, -0.0044190300000000, 0.0006032800000000 ] - [ 0.0012083600000000, -0.0044040500000000, 0.0005633000000000 ] - [ 0.0011339300000000, 0.0042743900000000, 0.0006734700000000 ] - [ 0.0013035800000000, 0.0045279800000000, 0.0004957300000000 ] - [ 0.0012391700000000, 0.0045395000000000, 0.0004246100000000 ] - [ 0.0009837000000000, 0.0041870100000000, 0.0005679500000000 ] - [ -0.0012201600000000, 0.0043472100000000, -0.0005303200000000 ] - [ -0.0011541300000000, 0.0043884100000000, -0.0005524300000000 ] - [ -0.0013895900000000, 0.0045301800000000, -0.0001536100000000 ] - [ -0.0012247300000000, 0.0043965300000000, -0.0005845500000000 ] - [ 0.0262530500000000, 0.0077794000000000, -0.0636155400000000 ] - [ -0.0012292600000000, 0.0016956800000000, -0.0019731900000000 ] - [ -0.0010618500000000, 0.0013067300000000, -0.0015844000000000 ] - [ -0.0010113500000000, 0.0016179900000000, -0.0018211700000000 ] - [ 0.0011606900000000, 0.0016405500000000, 0.0018858500000000 ] - [ 0.0011585300000000, 0.0016401400000000, 0.0018922700000000 ] - [ 0.0011344100000000, 0.0016391500000000, 0.0019112600000000 ] - [ 0.0011648100000000, 0.0016469700000000, 0.0018853600000000 ] - [ 0.0023139700000000, -0.0022956300000000, 0.0022298800000000 ] - [ 0.0015129300000000, -0.0013921200000000, 0.0019061200000000 ] - [ 0.0009986600000000, -0.0015619700000000, 0.0017230000000000 ] - [ 0.0010266600000000, -0.0016321800000000, 0.0020085300000000 ] - [ -0.0011619700000000, -0.0016044900000000, -0.0018507100000000 ] - [ -0.0011303800000000, -0.0015979200000000, -0.0019235500000000 ] - [ -0.0011453900000000, -0.0014193600000000, -0.0019462900000000 ] - [ -0.0011299100000000, -0.0016066700000000, -0.0019301100000000 ] - [ -0.0004379300000000, 0.0009397700000000, -0.0038823500000000 ] - [ 0.0009836600000000, -0.0007536600000000, -0.0013167700000000 ] - [ 0.0018974300000000, 0.0001547300000000, -0.0019381300000000 ] - [ 0.0006122300000000, -0.0004607800000000, -0.0016832500000000 ] - [ -0.0006740600000000, -0.0005015600000000, 0.0015139100000000 ] - [ -0.0007014200000000, -0.0004803300000000, 0.0015644000000000 ] - [ -0.0006904600000000, -0.0004549400000000, 0.0015736400000000 ] - [ -0.0006878300000000, -0.0004770600000000, 0.0015577500000000 ] - [ -0.0010437000000000, 0.0002384100000000, 0.0014373200000000 ] - [ -0.0005735100000000, 0.0004695400000000, 0.0015965200000000 ] - [ -0.0005123500000000, 0.0006004400000000, 0.0017166600000000 ] - [ -0.0006730200000000, 0.0005944200000000, 0.0014369400000000 ] - [ 0.0010580000000000, -0.0000874000000000, -0.0017072700000000 ] - [ 0.0007159500000000, 0.0004452200000000, -0.0014856000000000 ] - [ 0.0006042800000000, 0.0002344800000000, -0.0016859300000000 ] - [ 0.0006758500000000, 0.0004091100000000, -0.0015223300000000 ] - [ -0.0032405100000000, 0.0026587000000000, -0.0068858500000000 ] - [ -0.0027492000000000, -0.0006612600000000, 0.0036580100000000 ] - [ -0.0018971900000000, -0.0028730400000000, 0.0032099000000000 ] - [ -0.0029438400000000, -0.0005947900000000, 0.0034020900000000 ] - [ 0.0026533500000000, -0.0006732800000000, -0.0034957700000000 ] - [ 0.0026704100000000, -0.0007067900000000, -0.0034813200000000 ] - [ 0.0026729000000000, -0.0007548600000000, -0.0035192900000000 ] - [ 0.0026557600000000, -0.0007015700000000, -0.0034831700000000 ] - [ 0.0024063700000000, 0.0010365100000000, -0.0037557500000000 ] - [ 0.0025301900000000, 0.0006793300000000, -0.0035561200000000 ] - [ 0.0024222500000000, 0.0002242400000000, -0.0037984500000000 ] - [ 0.0026543500000000, 0.0006925200000000, -0.0034918100000000 ] - [ -0.0026541900000000, 0.0007218300000000, 0.0033603000000000 ] - [ -0.0026453200000000, 0.0007208800000000, 0.0035076200000000 ] - [ -0.0026915600000000, 0.0007097500000000, 0.0035364100000000 ] - [ -0.0026128500000000, 0.0007359100000000, 0.0036095900000000 ] - [ 0.0043258600000000, 0.0030610600000000, -0.0017120200000000 ] - [ 0.0130089900000000, 0.0067814300000000, -0.0088258700000000 ] - [ 0.0039739300000000, 0.0029813100000000, -0.0016775400000000 ] - [ 0.0035360600000000, 0.0010625400000000, -0.0025443900000000 ] - [ -0.0041837800000000, 0.0029007700000000, 0.0018316400000000 ] - [ -0.0041666600000000, 0.0028928800000000, 0.0018331200000000 ] - [ -0.0041689300000000, 0.0029060500000000, 0.0018403000000000 ] - [ -0.0041601000000000, 0.0028937300000000, 0.0018377800000000 ] - [ -0.0041861400000000, -0.0034645200000000, 0.0018340700000000 ] - [ -0.0045266700000000, -0.0024396400000000, 0.0019520500000000 ] - [ -0.0040056800000000, -0.0029183300000000, 0.0019157300000000 ] - [ -0.0041886300000000, -0.0029240900000000, 0.0019304800000000 ] - [ 0.0040334900000000, -0.0028736300000000, -0.0018036800000000 ] - [ 0.0042492500000000, -0.0028877400000000, -0.0019475000000000 ] - [ 0.0041329300000000, -0.0028875600000000, -0.0018378200000000 ] - [ 0.0041617300000000, -0.0029047600000000, -0.0017810700000000 ] - [ 0.0032001300000000, -0.0014737000000000, -0.0012143900000000 ] - [ 0.0055063500000000, 0.0002894800000000, -0.0019423300000000 ] - [ 0.0026727800000000, -0.0016518600000000, -0.0013638600000000 ] - [ 0.0025590400000000, -0.0009212300000000, -0.0022796200000000 ] - [ -0.0030769500000000, -0.0015014700000000, 0.0011582300000000 ] - [ -0.0030547200000000, -0.0015024400000000, 0.0011543400000000 ] - [ -0.0030723000000000, -0.0014815400000000, 0.0011774900000000 ] - [ -0.0030932500000000, -0.0015203400000000, 0.0011507900000000 ] - [ -0.0031925400000000, 0.0013906000000000, 0.0012132700000000 ] - [ -0.0028892200000000, 0.0015796700000000, 0.0012170700000000 ] - [ -0.0030299300000000, 0.0014156600000000, 0.0011591900000000 ] - [ -0.0031619200000000, 0.0014864400000000, 0.0011803100000000 ] - [ 0.0029879900000000, 0.0014622300000000, -0.0011567200000000 ] - [ 0.0032482400000000, 0.0012423600000000, -0.0011908500000000 ] - [ 0.0030357200000000, 0.0014201900000000, -0.0011607000000000 ] - [ 0.0029189700000000, 0.0008661400000000, -0.0015464900000000 ] - [ -0.0410241100000000, -0.0020941900000000, 0.0952127400000000 ] - [ 0.0008949900000000, 0.0041028000000000, 0.0006788000000000 ] - [ 0.0022544900000000, 0.0044915800000000, -0.0025160700000000 ] - [ 0.0008788200000000, 0.0041016700000000, 0.0006559600000000 ] - [ -0.0008887900000000, 0.0040995300000000, -0.0006622000000000 ] - [ -0.0008725100000000, 0.0040853200000000, -0.0006869600000000 ] - [ -0.0008859200000000, 0.0040994800000000, -0.0006821100000000 ] - [ -0.0008854200000000, 0.0040948900000000, -0.0006787700000000 ] - [ -0.0013717800000000, -0.0048125500000000, -0.0014256000000000 ] - [ -0.0008380100000000, -0.0041881400000000, -0.0007122100000000 ] - [ -0.0009404100000000, -0.0042641100000000, -0.0005088200000000 ] - [ -0.0009022900000000, -0.0036674500000000, -0.0007301000000000 ] - [ 0.0009325600000000, -0.0040823100000000, 0.0005520200000000 ] - [ 0.0008672700000000, -0.0041017900000000, 0.0006526400000000 ] - [ 0.0009417900000000, -0.0042028700000000, 0.0005559600000000 ] - [ 0.0009090100000000, -0.0041111600000000, 0.0006719000000000 ]