# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3ebf337-1b97-4f68-ac7d-47a0aa1d0d7d/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 ZnS / P3m1 (156) / materials id 555779](https://mdr.nims.go.jp/datasets/28457998-411f-42d6-9b23-bb0f064b5808) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.786469970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893234980000000, 3.279179190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 49.481616230000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375056540000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874902340000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624982700000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937357850000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500020600000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749944730000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.687462570000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250096240000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.312575370000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.812423030000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562501290000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062482240000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437539330000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125060230000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187623060000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999943320000000 ] mass: 65.380000 - symbol: S # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.765563760000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703084980000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.640603090000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.453160760000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.890519030000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.265716310000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.015649090000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.078118650000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.203238090000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328196480000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.578122710000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.140769720000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.390679220000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.953001380000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.828044110000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.515641190000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264098225503687, 0.152477180937315, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304954362680010, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.020209525803519 ] # c*unit_cell: lattice: - [ 3.786469970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893234980000000, 3.279179190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 49.481616230000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375056540000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874902340000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624982700000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937357850000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500020600000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749944730000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.687462570000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250096240000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.312575370000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.812423030000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562501290000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062482240000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437539330000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125060230000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187623060000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999943320000000 ] mass: 65.380000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.765563760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703084980000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.640603090000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.453160760000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.890519030000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.265716310000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.015649090000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.078118650000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.203238090000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328196480000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.578122710000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.140769720000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.390679220000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.953001380000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.828044110000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.515641190000000 ] mass: 32.065000 reduced_to: 32supercell: lattice: - [ 7.572939940000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.786469960000000, 6.558358380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 49.481616230000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375056540000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375056540000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375056540000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375056540000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.874902340000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.874902340000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.874902340000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.874902340000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.624982700000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.624982700000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.624982700000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.624982700000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937357850000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.937357850000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.937357850000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.937357850000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500020600000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500020600000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500020600000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500020600000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749944730000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749944730000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749944730000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.749944730000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.687462570000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.687462570000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.687462570000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.687462570000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250096240000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250096240000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250096240000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250096240000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.312575370000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.312575370000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.312575370000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.312575370000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.812423030000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.812423030000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.812423030000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.812423030000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562501290000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.562501290000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.562501290000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.562501290000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062482240000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.062482240000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.062482240000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.062482240000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.437539330000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.437539330000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.437539330000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.437539330000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125060230000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125060230000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125060230000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125060230000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187623060000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.187623060000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.187623060000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.187623060000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.999943320000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.999943320000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.999943320000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.999943320000000 ] mass: 65.380000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.765563760000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.765563760000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.765563760000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.765563760000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703084980000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.703084980000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.703084980000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.703084980000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.640603090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.640603090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.640603090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.640603090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.453160760000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.453160760000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.453160760000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.453160760000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.890519030000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.890519030000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.890519030000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.890519030000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.265716310000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.265716310000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.265716310000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.265716310000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.015649090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.015649090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.015649090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.015649090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.078118650000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.078118650000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.078118650000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.078118650000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.203238090000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.203238090000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.203238090000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.203238090000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328196480000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.328196480000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.328196480000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.328196480000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.578122710000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.578122710000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.578122710000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.578122710000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.140769720000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.140769720000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.140769720000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.140769720000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.390679220000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.390679220000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.390679220000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.390679220000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.953001380000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.953001380000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.953001380000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.953001380000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 121 coordinates: [ 0.166666665000000, 0.333333335000000, 0.828044110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.666666665000000, 0.333333335000000, 0.828044110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.166666665000000, 0.833333335000000, 0.828044110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.666666665000000, 0.833333335000000, 0.828044110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.515641190000000 ] mass: 32.065000 reduced_to: 125 - symbol: S # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.515641190000000 ] mass: 32.065000 reduced_to: 125 - symbol: S # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.515641190000000 ] mass: 32.065000 reduced_to: 125 - symbol: S # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.515641190000000 ] mass: 32.065000 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0718046900000000, -0.0010364300000000, -0.0006768500000000 ] - [ 0.0113382200000000, 0.0000451200000000, -0.0000015400000000 ] - [ -0.0006142900000000, -0.0068887800000000, 0.0031717100000000 ] - [ -0.0005976100000000, 0.0068832900000000, -0.0031881100000000 ] - [ -0.0000104500000000, 0.0000071600000000, -0.0005606600000000 ] - [ -0.0000107900000000, 0.0000072700000000, -0.0005607100000000 ] - [ -0.0000106000000000, 0.0000070500000000, -0.0005605200000000 ] - [ -0.0000104200000000, 0.0000070100000000, -0.0005610300000000 ] - [ -0.0000110900000000, -0.0000005900000000, -0.0003568800000000 ] - [ -0.0000104800000000, 0.0000154400000000, -0.0003087600000000 ] - [ -0.0000259700000000, 0.0000071300000000, -0.0003329500000000 ] - [ 0.0000031100000000, 0.0000075100000000, -0.0003327300000000 ] - [ -0.0000107700000000, 0.0000077500000000, -0.0003224500000000 ] - [ -0.0000102400000000, 0.0000078400000000, -0.0003225400000000 ] - [ -0.0000105800000000, 0.0000075600000000, -0.0003225800000000 ] - [ -0.0000104200000000, 0.0000078700000000, -0.0003226400000000 ] - [ 0.0003773900000000, 0.0000076000000000, -0.0002150400000000 ] - [ -0.0005126500000000, 0.0000072700000000, -0.0002183800000000 ] - [ -0.0000137700000000, 0.0002331400000000, 0.0002814300000000 ] - [ -0.0000149400000000, -0.0002192200000000, -0.0007127600000000 ] - [ -0.0000123400000000, 0.0000071500000000, -0.0005059900000000 ] - [ -0.0000095800000000, 0.0000073700000000, -0.0005060600000000 ] - [ -0.0000107900000000, 0.0000069100000000, -0.0005075600000000 ] - [ -0.0000103900000000, 0.0000080200000000, -0.0005050400000000 ] - [ -0.0000131000000000, 0.0000072300000000, 0.0002299200000000 ] - [ -0.0000081400000000, 0.0000074500000000, 0.0002301700000000 ] - [ -0.0000107300000000, 0.0000054900000000, 0.0002237200000000 ] - [ -0.0000103500000000, 0.0000084100000000, 0.0002364200000000 ] - [ -0.0000148800000000, -0.0002187400000000, 0.0001884000000000 ] - [ -0.0000140300000000, 0.0002338000000000, 0.0000383600000000 ] - [ -0.0005128700000000, 0.0000069600000000, 0.0001132100000000 ] - [ 0.0003774700000000, 0.0000074600000000, 0.0001135700000000 ] - [ -0.0001572600000000, 0.0000042800000000, 0.0000257800000000 ] - [ 0.0005440300000000, 0.0000098900000000, 0.0000233200000000 ] - [ -0.0003067600000000, 0.0000878600000000, -0.0014560000000000 ] - [ -0.0003008600000000, -0.0000813600000000, 0.0014951400000000 ] - [ -0.0000109800000000, 0.0000075400000000, -0.0001195600000000 ] - [ -0.0000111200000000, 0.0000071200000000, -0.0001205100000000 ] - [ -0.0000111000000000, 0.0000075600000000, -0.0001198800000000 ] - [ -0.0000114200000000, 0.0000074800000000, -0.0001200500000000 ] - [ 0.0000303200000000, 0.0000072100000000, -0.0001367200000000 ] - [ -0.0000519600000000, 0.0000069000000000, -0.0001377500000000 ] - [ -0.0000141800000000, 0.0000288500000000, 0.0000262400000000 ] - [ -0.0000148100000000, -0.0000143900000000, -0.0003013200000000 ] - [ 0.0000180200000000, -0.0000105100000000, -0.0001830900000000 ] - [ 0.0000220300000000, -0.0000104800000000, -0.0001844000000000 ] - [ 0.0000195300000000, -0.0000115800000000, -0.0001856800000000 ] - [ 0.0000194800000000, -0.0000086700000000, -0.0001831100000000 ] - [ -0.0002984900000000, -0.0000781300000000, 0.0058944000000000 ] - [ -0.0003101700000000, 0.0000910700000000, -0.0064518300000000 ] - [ 0.0005436900000000, 0.0000083900000000, -0.0002773100000000 ] - [ -0.0001577700000000, 0.0000065400000000, -0.0002853800000000 ] - [ 0.0000038900000000, 0.0000069900000000, 0.0000595300000000 ] - [ -0.0000249300000000, 0.0000071100000000, 0.0000595400000000 ] - [ -0.0000100500000000, 0.0000150200000000, 0.0000587200000000 ] - [ -0.0000097400000000, -0.0000008800000000, 0.0000599800000000 ] - [ 0.0000301400000000, 0.0000064800000000, 0.0000967300000000 ] - [ -0.0000519900000000, 0.0000064900000000, 0.0000970900000000 ] - [ -0.0000144900000000, 0.0000280200000000, 0.0001112300000000 ] - [ -0.0000145600000000, -0.0000152600000000, 0.0000827300000000 ] - [ 0.0000193400000000, -0.0000105900000000, -0.0007367800000000 ] - [ 0.0000191400000000, -0.0000103400000000, -0.0007364900000000 ] - [ 0.0000197900000000, -0.0000102100000000, -0.0007365600000000 ] - [ 0.0000194100000000, -0.0000103300000000, -0.0007366300000000 ] - [ 0.0000101500000000, -0.0000053300000000, 0.0004574600000000 ] - [ 0.0000098500000000, -0.0000059500000000, 0.0004589000000000 ] - [ 0.0000101500000000, -0.0000048700000000, 0.0004582600000000 ] - [ 0.0000095300000000, -0.0000051400000000, 0.0004583900000000 ] - [ 0.0000082000000000, -0.0000053200000000, -0.0002087200000000 ] - [ 0.0000114800000000, -0.0000053200000000, -0.0002085000000000 ] - [ 0.0000101300000000, -0.0000060800000000, -0.0002062500000000 ] - [ 0.0000101500000000, -0.0000044700000000, -0.0002117600000000 ] - [ 0.0000073800000000, -0.0000055800000000, 0.0002757100000000 ] - [ 0.0000136000000000, -0.0000053000000000, 0.0002755900000000 ] - [ 0.0000096100000000, -0.0000071100000000, 0.0002919600000000 ] - [ 0.0000101400000000, -0.0000042100000000, 0.0002592800000000 ] - [ 0.0007043500000000, -0.0000052300000000, 0.0001040600000000 ] - [ -0.0015382100000000, -0.0000040400000000, 0.0001134000000000 ] - [ 0.0000044400000000, 0.0003985600000000, -0.0008213000000000 ] - [ 0.0000039000000000, -0.0004098100000000, 0.0010345100000000 ] - [ 0.0000096200000000, -0.0000053100000000, 0.0002743000000000 ] - [ 0.0000099900000000, -0.0000052200000000, 0.0002745200000000 ] - [ 0.0000097700000000, -0.0000051400000000, 0.0002742100000000 ] - [ 0.0000099300000000, -0.0000051600000000, 0.0002742600000000 ] - [ 0.0000152500000000, -0.0000048300000000, 0.0003202500000000 ] - [ -0.0000786300000000, -0.0000060300000000, 0.0003222700000000 ] - [ 0.0002864900000000, -0.0001614900000000, -0.0003933100000000 ] - [ 0.0002846800000000, 0.0001507400000000, 0.0010376300000000 ] - [ -0.0000010400000000, 0.0000010700000000, 0.0005413200000000 ] - [ -0.0000018800000000, 0.0000010400000000, 0.0005412300000000 ] - [ -0.0000011800000000, 0.0000010300000000, 0.0005413800000000 ] - [ -0.0000013700000000, 0.0000006100000000, 0.0005416800000000 ] - [ -0.0000035100000000, 0.0000013600000000, 0.0002508500000000 ] - [ 0.0000011900000000, 0.0000013800000000, 0.0002507300000000 ] - [ -0.0000014600000000, 0.0000001000000000, 0.0002541300000000 ] - [ -0.0000013600000000, 0.0000026100000000, 0.0002473900000000 ] - [ 0.0000074800000000, 0.0000328800000000, 0.0001191000000000 ] - [ 0.0000072500000000, -0.0000435400000000, 0.0002318000000000 ] - [ 0.0001258000000000, -0.0000051900000000, 0.0001754000000000 ] - [ -0.0000588000000000, -0.0000052000000000, 0.0001757800000000 ] - [ 0.0029889100000000, -0.0000095500000000, 0.0005590200000000 ] - [ -0.0011794600000000, -0.0000055200000000, 0.0004241900000000 ] - [ 0.0000359400000000, 0.0006937000000000, -0.0002818300000000 ] - [ 0.0000329500000000, -0.0007079800000000, 0.0011276700000000 ] - [ 0.0000095500000000, -0.0000199400000000, 0.0002149700000000 ] - [ 0.0000099500000000, 0.0000094700000000, 0.0000971900000000 ] - [ -0.0000215100000000, -0.0000054200000000, 0.0001562900000000 ] - [ 0.0000351800000000, -0.0000052100000000, 0.0001561100000000 ] - [ 0.0000025800000000, -0.0000055200000000, 0.0004536000000000 ] - [ 0.0000155300000000, -0.0000053500000000, 0.0004534500000000 ] - [ 0.0000117300000000, -0.0000077800000000, 0.0004763000000000 ] - [ 0.0000117300000000, -0.0000035100000000, 0.0004306400000000 ] - [ 0.0304499800000000, 0.0167471200000000, 0.0116525900000000 ] - [ 0.0292024000000000, -0.0158785800000000, -0.0111089700000000 ] - [ -0.0004620300000000, -0.0000070800000000, -0.0000392300000000 ] - [ 0.0015776200000000, 0.0001290300000000, -0.0000855400000000 ] - [ 0.0000097400000000, -0.0000055200000000, -0.0003367000000000 ] - [ 0.0000097300000000, -0.0000054900000000, -0.0003364400000000 ] - [ 0.0000098600000000, -0.0000052400000000, -0.0003364900000000 ] - [ 0.0000097300000000, -0.0000052100000000, -0.0003368400000000 ] - [ 0.0000104300000000, -0.0000054000000000, -0.0003988300000000 ] - [ 0.0000100300000000, -0.0000054400000000, -0.0003988400000000 ] - [ 0.0000102900000000, -0.0000056100000000, -0.0003991100000000 ] - [ 0.0000102300000000, -0.0000058200000000, -0.0003987000000000 ] - [ 0.0000434700000000, -0.0000054700000000, 0.0004151900000000 ] - [ -0.0000229800000000, -0.0000056600000000, 0.0004158700000000 ] - [ -0.0000196400000000, -0.0000033200000000, -0.0000365000000000 ] - [ -0.0000203400000000, -0.0000068000000000, 0.0008685200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0740926900000000 ] - [ 0.0000000000000000, -0.0036748600000000, -0.0061000900000000 ] - [ 0.0031825200000000, 0.0018374300000000, -0.0061000900000000 ] - [ -0.0031825200000000, 0.0018374300000000, -0.0061000900000000 ] - [ 0.0000000000000000, 0.0000026200000000, -0.0001031100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001000100000000 ] - [ 0.0000022700000000, -0.0000013100000000, -0.0001031100000000 ] - [ -0.0000022700000000, -0.0000013100000000, -0.0001031100000000 ] - [ 0.0000029600000000, 0.0000017100000000, 0.0001301800000000 ] - [ -0.0000029600000000, 0.0000017100000000, 0.0001301800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001190300000000 ] - [ 0.0000000000000000, -0.0000034200000000, 0.0001301800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001515400000000 ] - [ 0.0000000000000000, 0.0000014700000000, 0.0001410500000000 ] - [ -0.0000012700000000, -0.0000007400000000, 0.0001410500000000 ] - [ 0.0000012700000000, -0.0000007400000000, 0.0001410500000000 ] - [ 0.0000000000000000, -0.0000893800000000, 0.0003719500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000097600000000 ] - [ -0.0000774100000000, 0.0000446900000000, 0.0003719500000000 ] - [ 0.0000774100000000, 0.0000446900000000, 0.0003719500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000292000000000 ] - [ 0.0000000000000000, 0.0000011500000000, -0.0000378900000000 ] - [ -0.0000010000000000, -0.0000005800000000, -0.0000378900000000 ] - [ 0.0000010000000000, -0.0000005800000000, -0.0000378900000000 ] - [ 0.0000000000000000, -0.0000025600000000, 0.0007074700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007031400000000 ] - [ -0.0000022200000000, 0.0000012800000000, 0.0007074700000000 ] - [ 0.0000022200000000, 0.0000012800000000, 0.0007074700000000 ] - [ -0.0004968500000000, -0.0002868500000000, 0.0007081700000000 ] - [ 0.0004968500000000, -0.0002868500000000, 0.0007081700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003458000000000 ] - [ 0.0000000000000000, 0.0005737100000000, 0.0007081700000000 ] - [ 0.0000000000000000, -0.0071276300000000, 0.0014711100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007748700000000 ] - [ -0.0061727100000000, 0.0035638200000000, 0.0014711100000000 ] - [ 0.0061727100000000, 0.0035638200000000, 0.0014711100000000 ] - [ -0.0000005800000000, -0.0000003300000000, 0.0003377300000000 ] - [ 0.0000005800000000, -0.0000003300000000, 0.0003377300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003373600000000 ] - [ 0.0000000000000000, 0.0000006700000000, 0.0003377300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003268800000000 ] - [ 0.0000000000000000, -0.0000154400000000, 0.0003277900000000 ] - [ 0.0000133800000000, 0.0000077200000000, 0.0003277900000000 ] - [ -0.0000133800000000, 0.0000077200000000, 0.0003277900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002938300000000 ] - [ 0.0000000000000000, 0.0000099400000000, 0.0002875600000000 ] - [ -0.0000086100000000, -0.0000049700000000, 0.0002875600000000 ] - [ 0.0000086100000000, -0.0000049700000000, 0.0002875600000000 ] - [ 0.0014831500000000, 0.0008563000000000, 0.0011870500000000 ] - [ -0.0014831500000000, 0.0008563000000000, 0.0011870500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010712600000000 ] - [ 0.0000000000000000, -0.0017126000000000, 0.0011870500000000 ] - [ 0.0000000000000000, 0.0000282600000000, 0.0005206000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005100800000000 ] - [ 0.0000244700000000, -0.0000141300000000, 0.0005206000000000 ] - [ -0.0000244700000000, -0.0000141300000000, 0.0005206000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005752400000000 ] - [ 0.0000000000000000, -0.0001895500000000, 0.0005767300000000 ] - [ 0.0001641600000000, 0.0000947800000000, 0.0005767300000000 ] - [ -0.0001641600000000, 0.0000947800000000, 0.0005767300000000 ] - [ 0.0000017100000000, 0.0000009800000000, -0.0002824600000000 ] - [ -0.0000017100000000, 0.0000009800000000, -0.0002824600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002819800000000 ] - [ 0.0000000000000000, -0.0000019700000000, -0.0002824600000000 ] - [ -0.0000029100000000, -0.0000016800000000, -0.0000102400000000 ] - [ 0.0000029100000000, -0.0000016800000000, -0.0000102400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000050800000000 ] - [ 0.0000000000000000, 0.0000033600000000, -0.0000102400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006539900000000 ] - [ 0.0000000000000000, 0.0000189000000000, -0.0006668200000000 ] - [ -0.0000163700000000, -0.0000094500000000, -0.0006668200000000 ] - [ 0.0000163700000000, -0.0000094500000000, -0.0006668200000000 ] - [ 0.0000000000000000, -0.0000127400000000, -0.0001890800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001739400000000 ] - [ -0.0000110300000000, 0.0000063700000000, -0.0001890800000000 ] - [ 0.0000110300000000, 0.0000063700000000, -0.0001890800000000 ] - [ 0.0000000000000000, -0.0002688700000000, -0.0002639400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006502700000000 ] - [ -0.0002328500000000, 0.0001344400000000, -0.0002639400000000 ] - [ 0.0002328500000000, 0.0001344400000000, -0.0002639400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001733100000000 ] - [ 0.0000000000000000, 0.0000083800000000, -0.0001684700000000 ] - [ -0.0000072600000000, -0.0000041900000000, -0.0001684700000000 ] - [ 0.0000072600000000, -0.0000041900000000, -0.0001684700000000 ] - [ 0.0000000000000000, 0.0012509400000000, -0.0004659500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008872300000000 ] - [ 0.0010833400000000, -0.0006254700000000, -0.0004659500000000 ] - [ -0.0010833400000000, -0.0006254700000000, -0.0004659500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000761800000000 ] - [ 0.0000000000000000, 0.0000127500000000, 0.0000984000000000 ] - [ -0.0000110400000000, -0.0000063700000000, 0.0000984000000000 ] - [ 0.0000110400000000, -0.0000063700000000, 0.0000984000000000 ] - [ 0.0000000000000000, 0.0000163900000000, -0.0002329300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002419800000000 ] - [ 0.0000142000000000, -0.0000082000000000, -0.0002329300000000 ] - [ -0.0000142000000000, -0.0000082000000000, -0.0002329300000000 ] - [ 0.0000630400000000, 0.0000364000000000, -0.0001633900000000 ] - [ -0.0000630400000000, 0.0000364000000000, -0.0001633900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006886900000000 ] - [ 0.0000000000000000, -0.0000727900000000, -0.0001633900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0461563900000000 ] - [ 0.0000000000000000, 0.0000989300000000, 0.0030030400000000 ] - [ -0.0000856800000000, -0.0000494700000000, 0.0030030400000000 ] - [ 0.0000856800000000, -0.0000494700000000, 0.0030030400000000 ] - [ -0.0000003600000000, -0.0000002100000000, -0.0003220000000000 ] - [ 0.0000003600000000, -0.0000002100000000, -0.0003220000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003076800000000 ] - [ 0.0000000000000000, 0.0000004200000000, -0.0003220000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000402400000000 ] - [ 0.0000000000000000, 0.0000548000000000, -0.0000449900000000 ] - [ -0.0000474600000000, -0.0000274000000000, -0.0000449900000000 ] - [ 0.0000474600000000, -0.0000274000000000, -0.0000449900000000 ] - [ 0.0127240500000000, 0.0073462300000000, 0.0098352600000000 ] - [ -0.0127240500000000, 0.0073462300000000, 0.0098352600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024068300000000 ] - [ 0.0000000000000000, -0.0146924600000000, 0.0098352600000000 ] - [ 0.0000068100000000, 0.0000039300000000, -0.0008045300000000 ] - [ -0.0000068100000000, 0.0000039300000000, -0.0008045300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008221200000000 ] - [ 0.0000000000000000, -0.0000078600000000, -0.0008045300000000 ] - [ 0.0000000000000000, 0.0000036600000000, -0.0008735200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008652600000000 ] - [ 0.0000031700000000, -0.0000018300000000, -0.0008735200000000 ] - [ -0.0000031700000000, -0.0000018300000000, -0.0008735200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000118900000000 ] - [ 0.0000000000000000, -0.0000549300000000, -0.0000732700000000 ] - [ 0.0000475700000000, 0.0000274600000000, -0.0000732700000000 ] - [ -0.0000475700000000, 0.0000274600000000, -0.0000732700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0767092700000000 ] - [ 0.0000000000000000, 0.0036644700000000, 0.0061125300000000 ] - [ -0.0031735200000000, -0.0018322400000000, 0.0061125300000000 ] - [ 0.0031735200000000, -0.0018322400000000, 0.0061125300000000 ] - [ 0.0000000000000000, 0.0000028300000000, -0.0010262200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010250200000000 ] - [ 0.0000024500000000, -0.0000014100000000, -0.0010262200000000 ] - [ -0.0000024500000000, -0.0000014100000000, -0.0010262200000000 ] - [ 0.0000042400000000, 0.0000024500000000, -0.0008034600000000 ] - [ -0.0000042400000000, 0.0000024500000000, -0.0008034600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007963300000000 ] - [ 0.0000000000000000, -0.0000049000000000, -0.0008034600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007872300000000 ] - [ 0.0000000000000000, 0.0000013800000000, -0.0007889700000000 ] - [ -0.0000011900000000, -0.0000006900000000, -0.0007889700000000 ] - [ 0.0000011900000000, -0.0000006900000000, -0.0007889700000000 ] - [ 0.0000000000000000, 0.0000825200000000, -0.0007961600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004395500000000 ] - [ 0.0000714700000000, -0.0000412600000000, -0.0007961600000000 ] - [ -0.0000714700000000, -0.0000412600000000, -0.0007961600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009602500000000 ] - [ 0.0000000000000000, -0.0000012800000000, -0.0009595600000000 ] - [ 0.0000011100000000, 0.0000006400000000, -0.0009595600000000 ] - [ -0.0000011100000000, 0.0000006400000000, -0.0009595600000000 ] - [ 0.0000000000000000, 0.0000012400000000, -0.0002166900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002223500000000 ] - [ 0.0000010700000000, -0.0000006200000000, -0.0002166900000000 ] - [ -0.0000010700000000, -0.0000006200000000, -0.0002166900000000 ] - [ 0.0004989000000000, 0.0002880400000000, -0.0004669600000000 ] - [ -0.0004989000000000, 0.0002880400000000, -0.0004669600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001136100000000 ] - [ 0.0000000000000000, -0.0005760800000000, -0.0004669600000000 ] - [ 0.0000000000000000, 0.0071294400000000, -0.0014483700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008137200000000 ] - [ 0.0061742700000000, -0.0035647200000000, -0.0014483700000000 ] - [ -0.0061742700000000, -0.0035647200000000, -0.0014483700000000 ] - [ 0.0000001800000000, 0.0000001000000000, -0.0005843900000000 ] - [ -0.0000001800000000, 0.0000001000000000, -0.0005843900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005861800000000 ] - [ 0.0000000000000000, -0.0000002100000000, -0.0005843900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006042800000000 ] - [ 0.0000000000000000, 0.0000175100000000, -0.0006066400000000 ] - [ -0.0000151700000000, -0.0000087600000000, -0.0006066400000000 ] - [ 0.0000151700000000, -0.0000087600000000, -0.0006066400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006523200000000 ] - [ 0.0000000000000000, -0.0000045700000000, -0.0006523400000000 ] - [ 0.0000039600000000, 0.0000022900000000, -0.0006523400000000 ] - [ -0.0000039600000000, 0.0000022900000000, -0.0006523400000000 ] - [ -0.0014668300000000, -0.0008468700000000, -0.0017389800000000 ] - [ 0.0014668300000000, -0.0008468700000000, -0.0017389800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005098800000000 ] - [ 0.0000000000000000, 0.0016937400000000, -0.0017389800000000 ] - [ 0.0000000000000000, -0.0000283400000000, -0.0004185700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004147500000000 ] - [ -0.0000245400000000, 0.0000141700000000, -0.0004185700000000 ] - [ 0.0000245400000000, 0.0000141700000000, -0.0004185700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003642800000000 ] - [ 0.0000000000000000, 0.0001873600000000, -0.0003655400000000 ] - [ -0.0001622600000000, -0.0000936800000000, -0.0003655400000000 ] - [ 0.0001622600000000, -0.0000936800000000, -0.0003655400000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0012091200000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0012091200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012081600000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0012091200000000 ] - [ -0.0000003900000000, -0.0000002200000000, 0.0009187200000000 ] - [ 0.0000003900000000, -0.0000002200000000, 0.0009187200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009223200000000 ] - [ 0.0000000000000000, 0.0000004500000000, 0.0009187200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002591500000000 ] - [ 0.0000000000000000, 0.0000149300000000, 0.0002556500000000 ] - [ -0.0000129300000000, -0.0000074700000000, 0.0002556500000000 ] - [ 0.0000129300000000, -0.0000074700000000, 0.0002556500000000 ] - [ 0.0000000000000000, -0.0000094700000000, 0.0007395900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007521800000000 ] - [ -0.0000082000000000, 0.0000047300000000, 0.0007395900000000 ] - [ 0.0000082000000000, 0.0000047300000000, 0.0007395900000000 ] - [ 0.0000000000000000, 0.0002530100000000, 0.0004864500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004338800000000 ] - [ 0.0002191100000000, -0.0001265000000000, 0.0004864500000000 ] - [ -0.0002191100000000, -0.0001265000000000, 0.0004864500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007474100000000 ] - [ 0.0000000000000000, 0.0000083600000000, 0.0007533600000000 ] - [ -0.0000072400000000, -0.0000041800000000, 0.0007533600000000 ] - [ 0.0000072400000000, -0.0000041800000000, 0.0007533600000000 ] - [ 0.0000000000000000, -0.0012261100000000, 0.0011094800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002038100000000 ] - [ -0.0010618400000000, 0.0006130500000000, 0.0011094800000000 ] - [ 0.0010618400000000, 0.0006130500000000, 0.0011094800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010080700000000 ] - [ 0.0000000000000000, 0.0000147800000000, 0.0010276300000000 ] - [ -0.0000128000000000, -0.0000073900000000, 0.0010276300000000 ] - [ 0.0000128000000000, -0.0000073900000000, 0.0010276300000000 ] - [ 0.0000000000000000, 0.0000179200000000, 0.0007049500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007363200000000 ] - [ 0.0000155200000000, -0.0000089600000000, 0.0007049500000000 ] - [ -0.0000155200000000, -0.0000089600000000, 0.0007049500000000 ] - [ -0.0000715700000000, -0.0000413200000000, 0.0005080000000000 ] - [ 0.0000715700000000, -0.0000413200000000, 0.0005080000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010536300000000 ] - [ 0.0000000000000000, 0.0000826400000000, 0.0005080000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0478815400000000 ] - [ 0.0000000000000000, -0.0000705200000000, -0.0021475500000000 ] - [ 0.0000610700000000, 0.0000352600000000, -0.0021475500000000 ] - [ -0.0000610700000000, 0.0000352600000000, -0.0021475500000000 ] - [ -0.0000040600000000, -0.0000023500000000, 0.0006257900000000 ] - [ 0.0000040600000000, -0.0000023500000000, 0.0006257900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005903600000000 ] - [ 0.0000000000000000, 0.0000046900000000, 0.0006257900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008677600000000 ] - [ 0.0000000000000000, -0.0000252800000000, 0.0009358100000000 ] - [ 0.0000218900000000, 0.0000126400000000, 0.0009358100000000 ] - [ -0.0000218900000000, 0.0000126400000000, 0.0009358100000000 ] - [ -0.0126867000000000, -0.0073246700000000, -0.0099893300000000 ] - [ 0.0126867000000000, -0.0073246700000000, -0.0099893300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024826900000000 ] - [ 0.0000000000000000, 0.0146493400000000, -0.0099893300000000 ] - [ 0.0000063900000000, 0.0000036900000000, 0.0001350200000000 ] - [ -0.0000063900000000, 0.0000036900000000, 0.0001350200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001197200000000 ] - [ 0.0000000000000000, -0.0000073800000000, 0.0001350200000000 ] - [ 0.0000000000000000, 0.0000023400000000, 0.0000547300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000633400000000 ] - [ 0.0000020200000000, -0.0000011700000000, 0.0000547300000000 ] - [ -0.0000020200000000, -0.0000011700000000, 0.0000547300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008507500000000 ] - [ 0.0000000000000000, 0.0000423700000000, 0.0009085800000000 ] - [ -0.0000366900000000, -0.0000211800000000, 0.0009085800000000 ] - [ 0.0000366900000000, -0.0000211800000000, 0.0009085800000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000106000000000, 0.0000076500000000, -0.0000060300000000 ] - [ -0.0000101100000000, 0.0000073400000000, -0.0000062000000000 ] - [ -0.0000099600000000, 0.0000060600000000, -0.0000063700000000 ] - [ -0.0000104300000000, 0.0000065400000000, -0.0000056000000000 ] - [ -0.0718283600000000, -0.0010381800000000, -0.0013075900000000 ] - [ 0.0113377600000000, 0.0000444700000000, -0.0005536100000000 ] - [ -0.0006150800000000, -0.0068881200000000, 0.0026179700000000 ] - [ -0.0005989200000000, 0.0068845700000000, -0.0037386600000000 ] - [ -0.0000096800000000, 0.0000149900000000, -0.0003325200000000 ] - [ -0.0000119600000000, -0.0000018100000000, -0.0003316700000000 ] - [ 0.0000037300000000, 0.0000088700000000, -0.0003316900000000 ] - [ -0.0000266800000000, 0.0000075100000000, -0.0003326000000000 ] - [ -0.0001550900000000, 0.0000074500000000, -0.0003285300000000 ] - [ 0.0005391400000000, 0.0000091800000000, -0.0003205100000000 ] - [ -0.0003093700000000, 0.0000923000000000, -0.0064871600000000 ] - [ -0.0002981000000000, -0.0000793100000000, 0.0058438300000000 ] - [ -0.0000111400000000, 0.0000062400000000, -0.0002136800000000 ] - [ -0.0000105500000000, 0.0000065800000000, -0.0002131900000000 ] - [ -0.0000108400000000, 0.0000078100000000, -0.0002132500000000 ] - [ -0.0000102400000000, 0.0000077700000000, -0.0002137300000000 ] - [ 0.0003780100000000, 0.0000090400000000, -0.0005062700000000 ] - [ -0.0005136400000000, 0.0000077900000000, -0.0005076700000000 ] - [ -0.0000134500000000, 0.0002329500000000, -0.0005813900000000 ] - [ -0.0000156600000000, -0.0002203300000000, -0.0004323900000000 ] - [ 0.0000314200000000, 0.0000072600000000, 0.0002327700000000 ] - [ -0.0000528800000000, 0.0000060300000000, 0.0002321300000000 ] - [ -0.0000136300000000, 0.0000297200000000, 0.0002461500000000 ] - [ -0.0000156900000000, -0.0000144400000000, 0.0002167200000000 ] - [ -0.0000111000000000, 0.0000074900000000, 0.0001153600000000 ] - [ -0.0000104300000000, 0.0000070800000000, 0.0001140800000000 ] - [ -0.0000104200000000, 0.0000072900000000, 0.0001148400000000 ] - [ -0.0000104300000000, 0.0000076500000000, 0.0001150200000000 ] - [ -0.0000118900000000, 0.0000066300000000, 0.0000251500000000 ] - [ -0.0000092200000000, 0.0000069300000000, 0.0000249100000000 ] - [ -0.0000106600000000, 0.0000066700000000, 0.0000246000000000 ] - [ -0.0000100400000000, 0.0000079800000000, 0.0000246600000000 ] - [ -0.0003079600000000, 0.0000874000000000, -0.0015991000000000 ] - [ -0.0003010300000000, -0.0000805300000000, 0.0013528900000000 ] - [ -0.0001590900000000, 0.0000045500000000, -0.0001164500000000 ] - [ 0.0005441000000000, 0.0000107300000000, -0.0001187400000000 ] - [ -0.0000124400000000, 0.0000066800000000, -0.0001381300000000 ] - [ -0.0000087400000000, 0.0000078000000000, -0.0001376200000000 ] - [ -0.0000114100000000, 0.0000059200000000, -0.0001381600000000 ] - [ -0.0000095900000000, 0.0000081600000000, -0.0001372100000000 ] - [ 0.0000699600000000, -0.0000103100000000, -0.0001854700000000 ] - [ -0.0000296000000000, -0.0000109500000000, -0.0001850000000000 ] - [ 0.0000174400000000, 0.0000207100000000, -0.0001583000000000 ] - [ 0.0000165000000000, -0.0000405100000000, -0.0002121600000000 ] - [ -0.0000113900000000, 0.0000074500000000, -0.0002825100000000 ] - [ -0.0000101100000000, 0.0000072200000000, -0.0002830300000000 ] - [ -0.0000105000000000, 0.0000069500000000, -0.0002828900000000 ] - [ -0.0000114500000000, 0.0000077500000000, -0.0002825400000000 ] - [ -0.0000181100000000, 0.0000066800000000, 0.0000609700000000 ] - [ -0.0000043400000000, 0.0000069000000000, 0.0000609200000000 ] - [ -0.0000101800000000, 0.0000039600000000, 0.0000482200000000 ] - [ -0.0000100900000000, 0.0000106300000000, 0.0000725100000000 ] - [ -0.0000122200000000, 0.0000068000000000, 0.0000992700000000 ] - [ -0.0000090400000000, 0.0000064700000000, 0.0000991600000000 ] - [ -0.0000102500000000, 0.0000052200000000, 0.0000967800000000 ] - [ -0.0000107400000000, 0.0000072400000000, 0.0001019300000000 ] - [ 0.0000162000000000, 0.0001531000000000, -0.0001702000000000 ] - [ 0.0000166300000000, -0.0001734600000000, -0.0012989400000000 ] - [ 0.0002991500000000, -0.0000106400000000, -0.0007335300000000 ] - [ -0.0003930800000000, -0.0000100200000000, -0.0007371700000000 ] - [ 0.0002811700000000, -0.0001582500000000, -0.0002553200000000 ] - [ 0.0002891000000000, 0.0001591700000000, 0.0011773800000000 ] - [ 0.0000102700000000, -0.0000130200000000, 0.0004541700000000 ] - [ -0.0000745300000000, -0.0000086200000000, 0.0004539500000000 ] - [ -0.0000561400000000, -0.0000047500000000, -0.0002051900000000 ] - [ 0.0001229600000000, -0.0000042500000000, -0.0002112200000000 ] - [ 0.0000068700000000, -0.0000426100000000, -0.0001441100000000 ] - [ 0.0000077300000000, 0.0000305700000000, -0.0002609400000000 ] - [ 0.0000062700000000, -0.0000036700000000, 0.0002718300000000 ] - [ 0.0000132500000000, -0.0000103000000000, 0.0002752900000000 ] - [ 0.0000183500000000, -0.0000045400000000, 0.0002973000000000 ] - [ 0.0000067000000000, -0.0000037900000000, 0.0002499200000000 ] - [ 0.0000081800000000, -0.0000065500000000, 0.0001061000000000 ] - [ 0.0000119600000000, -0.0000029900000000, 0.0001053300000000 ] - [ 0.0000074300000000, -0.0000070900000000, 0.0001039800000000 ] - [ 0.0000135400000000, -0.0000054400000000, 0.0000970300000000 ] - [ 0.0015742300000000, 0.0001301000000000, 0.0002351900000000 ] - [ -0.0004634400000000, -0.0000072100000000, 0.0002812700000000 ] - [ 0.0292216100000000, -0.0158911800000000, -0.0108164000000000 ] - [ 0.0304676300000000, 0.0167597400000000, 0.0120008800000000 ] - [ 0.0000118600000000, -0.0000033800000000, 0.0003243600000000 ] - [ 0.0000082800000000, -0.0000027300000000, 0.0003261600000000 ] - [ 0.0000096400000000, -0.0000068700000000, 0.0003190900000000 ] - [ 0.0000107900000000, -0.0000091700000000, 0.0003242600000000 ] - [ 0.0001568500000000, 0.0000013700000000, 0.0005433500000000 ] - [ -0.0001564300000000, 0.0000015100000000, 0.0005433000000000 ] - [ -0.0000224600000000, 0.0001038900000000, 0.0004053400000000 ] - [ -0.0000219000000000, -0.0001028000000000, 0.0006819700000000 ] - [ -0.0000203500000000, 0.0000016100000000, 0.0002543100000000 ] - [ 0.0000125900000000, 0.0000011600000000, 0.0002544500000000 ] - [ -0.0000013800000000, -0.0000070000000000, 0.0002913700000000 ] - [ -0.0000021400000000, 0.0000097700000000, 0.0002143100000000 ] - [ 0.0000071000000000, -0.0000051400000000, 0.0001731600000000 ] - [ 0.0000127100000000, -0.0000082900000000, 0.0001752400000000 ] - [ 0.0000126700000000, -0.0000054800000000, 0.0001768000000000 ] - [ 0.0000071500000000, -0.0000021900000000, 0.0001766500000000 ] - [ 0.0000066700000000, -0.0000040400000000, 0.0004284100000000 ] - [ 0.0000130200000000, -0.0000023600000000, 0.0004260400000000 ] - [ 0.0000084600000000, -0.0000094000000000, 0.0004273500000000 ] - [ 0.0000112600000000, -0.0000057500000000, 0.0004262200000000 ] - [ 0.0000127400000000, -0.0000065700000000, 0.0001622300000000 ] - [ 0.0000069700000000, -0.0000061100000000, 0.0001521100000000 ] - [ 0.0000093400000000, -0.0000026000000000, 0.0001583600000000 ] - [ 0.0000108200000000, -0.0000059500000000, 0.0001520900000000 ] - [ 0.0000070900000000, -0.0000049300000000, 0.0004477400000000 ] - [ 0.0000124200000000, -0.0000042000000000, 0.0004444500000000 ] - [ 0.0000085600000000, -0.0000078100000000, 0.0004492700000000 ] - [ 0.0000097600000000, -0.0000052200000000, 0.0004388600000000 ] - [ 0.0000083300000000, -0.0000045900000000, -0.0000364300000000 ] - [ 0.0000112400000000, -0.0000053600000000, -0.0000338500000000 ] - [ 0.0000104600000000, -0.0000065100000000, -0.0000366600000000 ] - [ 0.0000090000000000, -0.0000047200000000, -0.0000334300000000 ] - [ 0.0000070000000000, 0.0004128500000000, -0.0012786400000000 ] - [ 0.0000073500000000, -0.0004225900000000, 0.0006056400000000 ] - [ 0.0007306300000000, -0.0000058000000000, -0.0003397400000000 ] - [ -0.0015757400000000, -0.0000041800000000, -0.0003299500000000 ] - [ 0.0029818400000000, -0.0000122900000000, -0.0002684700000000 ] - [ -0.0011761100000000, -0.0000087800000000, -0.0004050200000000 ] - [ 0.0000365600000000, 0.0006946800000000, -0.0011095300000000 ] - [ 0.0000327700000000, -0.0007034700000000, 0.0002974900000000 ] - [ 0.0000149500000000, -0.0000014700000000, 0.0004201900000000 ] - [ 0.0000044400000000, -0.0000009400000000, 0.0004235500000000 ] - [ 0.0000093900000000, -0.0000065300000000, 0.0004154600000000 ] - [ 0.0000102200000000, -0.0000124600000000, 0.0004223700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000027000000000, 0.0004691000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004840700000000 ] - [ 0.0000023400000000, -0.0000013500000000, 0.0004691000000000 ] - [ -0.0000023400000000, -0.0000013500000000, 0.0004691000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0744229900000000 ] - [ 0.0000000000000000, -0.0036660500000000, -0.0066640200000000 ] - [ 0.0031748900000000, 0.0018330200000000, -0.0066640200000000 ] - [ -0.0031748900000000, 0.0018330200000000, -0.0066640200000000 ] - [ 0.0000320300000000, -0.0000185000000000, 0.0001125900000000 ] - [ -0.0000320300000000, -0.0000185000000000, 0.0001125900000000 ] - [ 0.0000000000000000, 0.0000369900000000, 0.0001125900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001185900000000 ] - [ 0.0000000000000000, -0.0017369600000000, 0.0011576000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010970000000000 ] - [ -0.0015042500000000, 0.0008684800000000, 0.0011576000000000 ] - [ 0.0015042500000000, 0.0008684800000000, 0.0011576000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002588400000000 ] - [ 0.0000000000000000, 0.0000092300000000, 0.0002484000000000 ] - [ -0.0000080000000000, -0.0000046200000000, 0.0002484000000000 ] - [ 0.0000080000000000, -0.0000046200000000, 0.0002484000000000 ] - [ 0.0000000000000000, 0.0005809900000000, 0.0000957000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002602800000000 ] - [ 0.0005031500000000, -0.0002904900000000, 0.0000957000000000 ] - [ -0.0005031500000000, -0.0002904900000000, 0.0000957000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007222600000000 ] - [ 0.0000000000000000, -0.0001876600000000, 0.0007169400000000 ] - [ 0.0001625200000000, 0.0000938300000000, 0.0007169400000000 ] - [ -0.0001625200000000, 0.0000938300000000, 0.0007169400000000 ] - [ -0.0000073100000000, 0.0000042200000000, 0.0005682600000000 ] - [ 0.0000073100000000, 0.0000042200000000, 0.0005682600000000 ] - [ 0.0000000000000000, -0.0000084500000000, 0.0005682600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005706200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004973300000000 ] - [ 0.0000000000000000, 0.0000121300000000, 0.0004920700000000 ] - [ -0.0000105100000000, -0.0000060700000000, 0.0004920700000000 ] - [ 0.0000105100000000, -0.0000060700000000, 0.0004920700000000 ] - [ -0.0061744500000000, 0.0035648200000000, 0.0012991400000000 ] - [ 0.0061744500000000, 0.0035648200000000, 0.0012991400000000 ] - [ 0.0000000000000000, -0.0071296400000000, 0.0012991400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009374100000000 ] - [ 0.0000000000000000, 0.0000036000000000, 0.0003140200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003274300000000 ] - [ 0.0000031200000000, -0.0000018000000000, 0.0003140200000000 ] - [ -0.0000031200000000, -0.0000018000000000, 0.0003140200000000 ] - [ 0.0000000000000000, 0.0000175400000000, 0.0002826700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003809600000000 ] - [ 0.0000151900000000, -0.0000087700000000, 0.0002826700000000 ] - [ -0.0000151900000000, -0.0000087700000000, 0.0002826700000000 ] - [ 0.0000016400000000, -0.0000009500000000, 0.0001769000000000 ] - [ -0.0000016400000000, -0.0000009500000000, 0.0001769000000000 ] - [ 0.0000000000000000, 0.0000018900000000, 0.0001769000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001777400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004637000000000 ] - [ 0.0000000000000000, -0.0000096200000000, 0.0004845800000000 ] - [ 0.0000083300000000, 0.0000048100000000, 0.0004845800000000 ] - [ -0.0000083300000000, 0.0000048100000000, 0.0004845800000000 ] - [ 0.0000000000000000, 0.0000034600000000, 0.0005795800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005709800000000 ] - [ 0.0000030000000000, -0.0000017300000000, 0.0005795800000000 ] - [ -0.0000030000000000, -0.0000017300000000, 0.0005795800000000 ] - [ -0.0001262100000000, 0.0000728700000000, -0.0001571400000000 ] - [ 0.0001262100000000, 0.0000728700000000, -0.0001571400000000 ] - [ 0.0000000000000000, -0.0001457300000000, -0.0001571400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004976200000000 ] - [ 0.0010669100000000, -0.0006159800000000, -0.0003224700000000 ] - [ -0.0010669100000000, -0.0006159800000000, -0.0003224700000000 ] - [ 0.0000000000000000, 0.0012319600000000, -0.0003224700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009920100000000 ] - [ 0.0000000000000000, -0.0000818600000000, -0.0005645500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011180800000000 ] - [ -0.0000708900000000, 0.0000409300000000, -0.0005645500000000 ] - [ 0.0000708900000000, 0.0000409300000000, -0.0005645500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001332500000000 ] - [ 0.0000000000000000, 0.0000306000000000, -0.0002026800000000 ] - [ -0.0000265000000000, -0.0000153000000000, -0.0002026800000000 ] - [ 0.0000265000000000, -0.0000153000000000, -0.0002026800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003613600000000 ] - [ 0.0000000000000000, 0.0000043700000000, -0.0003666200000000 ] - [ -0.0000037800000000, -0.0000021800000000, -0.0003666200000000 ] - [ 0.0000037800000000, -0.0000021800000000, -0.0003666200000000 ] - [ 0.0000000000000000, -0.0147159100000000, 0.0101277000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027102900000000 ] - [ -0.0127443500000000, 0.0073579600000000, 0.0101277000000000 ] - [ 0.0127443500000000, 0.0073579600000000, 0.0101277000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001276400000000 ] - [ 0.0000000000000000, 0.0000163600000000, -0.0001522900000000 ] - [ -0.0000141700000000, -0.0000081800000000, -0.0001522900000000 ] - [ 0.0000141700000000, -0.0000081800000000, -0.0001522900000000 ] - [ 0.0000000000000000, 0.0000159900000000, 0.0001519300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000819600000000 ] - [ 0.0000138400000000, -0.0000079900000000, 0.0001519300000000 ] - [ -0.0000138400000000, -0.0000079900000000, 0.0001519300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002361800000000 ] - [ 0.0000000000000000, -0.0000055500000000, -0.0002534400000000 ] - [ 0.0000048100000000, 0.0000027800000000, -0.0002534400000000 ] - [ -0.0000048100000000, 0.0000027800000000, -0.0002534400000000 ] - [ -0.0000138600000000, 0.0000080000000000, -0.0002702400000000 ] - [ 0.0000138600000000, 0.0000080000000000, -0.0002702400000000 ] - [ 0.0000000000000000, -0.0000160100000000, -0.0002702400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002531200000000 ] - [ 0.0000000000000000, 0.0000133600000000, -0.0000458900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000525700000000 ] - [ 0.0000115700000000, -0.0000066800000000, -0.0000458900000000 ] - [ -0.0000115700000000, -0.0000066800000000, -0.0000458900000000 ] - [ -0.0000029700000000, 0.0000017200000000, -0.0002987200000000 ] - [ 0.0000029700000000, 0.0000017200000000, -0.0002987200000000 ] - [ 0.0000000000000000, -0.0000034300000000, -0.0002987200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003268600000000 ] - [ 0.0000000000000000, -0.0000385900000000, 0.0000518800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000205900000000 ] - [ -0.0000334200000000, 0.0000192900000000, 0.0000518800000000 ] - [ 0.0000334200000000, 0.0000192900000000, 0.0000518800000000 ] - [ -0.0000033400000000, 0.0000019300000000, -0.0005311800000000 ] - [ 0.0000033400000000, 0.0000019300000000, -0.0005311800000000 ] - [ 0.0000000000000000, -0.0000038600000000, -0.0005311800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005235400000000 ] - [ -0.0002139300000000, 0.0001235100000000, -0.0007576100000000 ] - [ 0.0002139300000000, 0.0001235100000000, -0.0007576100000000 ] - [ 0.0000000000000000, -0.0002470200000000, -0.0007576100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001568800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0453440900000000 ] - [ 0.0000000000000000, 0.0000668900000000, 0.0021986900000000 ] - [ -0.0000579300000000, -0.0000334400000000, 0.0021986900000000 ] - [ 0.0000579300000000, -0.0000334400000000, 0.0021986900000000 ] - [ 0.0000000000000000, 0.0000043800000000, -0.0000490000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000422400000000 ] - [ 0.0000037900000000, -0.0000021900000000, -0.0000490000000000 ] - [ -0.0000037900000000, -0.0000021900000000, -0.0000490000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000001300000000, -0.0004646900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004650800000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0004646900000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0004646900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0760678900000000 ] - [ 0.0000000000000000, 0.0036607000000000, 0.0055403100000000 ] - [ -0.0031702600000000, -0.0018303500000000, 0.0055403100000000 ] - [ 0.0031702600000000, -0.0018303500000000, 0.0055403100000000 ] - [ -0.0000234900000000, 0.0000135600000000, -0.0007965200000000 ] - [ 0.0000234900000000, 0.0000135600000000, -0.0007965200000000 ] - [ 0.0000000000000000, -0.0000271300000000, -0.0007965200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007863700000000 ] - [ 0.0000000000000000, 0.0016959200000000, -0.0017877300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004521300000000 ] - [ 0.0014687100000000, -0.0008479600000000, -0.0017877300000000 ] - [ -0.0014687100000000, -0.0008479600000000, -0.0017877300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006786400000000 ] - [ 0.0000000000000000, -0.0000013200000000, -0.0006757700000000 ] - [ 0.0000011500000000, 0.0000006600000000, -0.0006757700000000 ] - [ -0.0000011500000000, 0.0000006600000000, -0.0006757700000000 ] - [ 0.0000000000000000, -0.0005730100000000, -0.0010852900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007278600000000 ] - [ -0.0004962400000000, 0.0002865100000000, -0.0010852900000000 ] - [ 0.0004962400000000, 0.0002865100000000, -0.0010852900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002296500000000 ] - [ 0.0000000000000000, 0.0001881000000000, -0.0002341900000000 ] - [ -0.0001629000000000, -0.0000940500000000, -0.0002341900000000 ] - [ 0.0001629000000000, -0.0000940500000000, -0.0002341900000000 ] - [ -0.0000004100000000, 0.0000002400000000, -0.0003457400000000 ] - [ 0.0000004100000000, 0.0000002400000000, -0.0003457400000000 ] - [ 0.0000000000000000, -0.0000004700000000, -0.0003457400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003460700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004364800000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0004350900000000 ] - [ -0.0000000600000000, -0.0000000400000000, -0.0004350900000000 ] - [ 0.0000000600000000, -0.0000000400000000, -0.0004350900000000 ] - [ 0.0061754200000000, -0.0035653800000000, -0.0015947900000000 ] - [ -0.0061754200000000, -0.0035653800000000, -0.0015947900000000 ] - [ 0.0000000000000000, 0.0071307600000000, -0.0015947900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006715600000000 ] - [ 0.0000000000000000, 0.0000080900000000, -0.0005983200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005973700000000 ] - [ 0.0000070100000000, -0.0000040500000000, -0.0005983200000000 ] - [ -0.0000070100000000, -0.0000040500000000, -0.0005983200000000 ] - [ 0.0000000000000000, -0.0000144500000000, -0.0006360800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007202600000000 ] - [ -0.0000125100000000, 0.0000072200000000, -0.0006360800000000 ] - [ 0.0000125100000000, 0.0000072200000000, -0.0006360800000000 ] - [ 0.0000002300000000, -0.0000001300000000, -0.0007417400000000 ] - [ -0.0000002300000000, -0.0000001300000000, -0.0007417400000000 ] - [ 0.0000000000000000, 0.0000002600000000, -0.0007417400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007420300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003902600000000 ] - [ 0.0000000000000000, 0.0000027300000000, -0.0004083100000000 ] - [ -0.0000023600000000, -0.0000013600000000, -0.0004083100000000 ] - [ 0.0000023600000000, -0.0000013600000000, -0.0004083100000000 ] - [ 0.0000000000000000, 0.0000007400000000, -0.0003624200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003626600000000 ] - [ 0.0000006400000000, -0.0000003700000000, -0.0003624200000000 ] - [ -0.0000006400000000, -0.0000003700000000, -0.0003624200000000 ] - [ 0.0001154900000000, -0.0000666800000000, -0.0013060200000000 ] - [ -0.0001154900000000, -0.0000666800000000, -0.0013060200000000 ] - [ 0.0000000000000000, 0.0001333500000000, -0.0013060200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009814000000000 ] - [ -0.0010718500000000, 0.0006188300000000, 0.0012465100000000 ] - [ 0.0010718500000000, 0.0006188300000000, 0.0012465100000000 ] - [ 0.0000000000000000, -0.0012376600000000, 0.0012465100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000895600000000 ] - [ 0.0000000000000000, 0.0000709800000000, 0.0001401400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006703500000000 ] - [ 0.0000614700000000, -0.0000354900000000, 0.0001401400000000 ] - [ -0.0000614700000000, -0.0000354900000000, 0.0001401400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006762400000000 ] - [ 0.0000000000000000, -0.0000507200000000, 0.0007630900000000 ] - [ 0.0000439300000000, 0.0000253600000000, 0.0007630900000000 ] - [ -0.0000439300000000, 0.0000253600000000, 0.0007630900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005754000000000 ] - [ 0.0000000000000000, 0.0000051000000000, 0.0005708500000000 ] - [ -0.0000044200000000, -0.0000025500000000, 0.0005708500000000 ] - [ 0.0000044200000000, -0.0000025500000000, 0.0005708500000000 ] - [ 0.0000000000000000, 0.0146416800000000, -0.0096644500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021551200000000 ] - [ 0.0126800600000000, -0.0073208400000000, -0.0096644500000000 ] - [ -0.0126800600000000, -0.0073208400000000, -0.0096644500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007910800000000 ] - [ 0.0000000000000000, 0.0000021800000000, 0.0007872900000000 ] - [ -0.0000018900000000, -0.0000010900000000, 0.0007872900000000 ] - [ 0.0000018900000000, -0.0000010900000000, 0.0007872900000000 ] - [ 0.0000000000000000, -0.0000111300000000, 0.0009726400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011986400000000 ] - [ -0.0000096400000000, 0.0000055700000000, 0.0009726400000000 ] - [ 0.0000096400000000, 0.0000055700000000, 0.0009726400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006854600000000 ] - [ 0.0000000000000000, 0.0000056900000000, 0.0007254900000000 ] - [ -0.0000049300000000, -0.0000028500000000, 0.0007254900000000 ] - [ 0.0000049300000000, -0.0000028500000000, 0.0007254900000000 ] - [ -0.0000046500000000, 0.0000026900000000, 0.0006415200000000 ] - [ 0.0000046500000000, 0.0000026900000000, 0.0006415200000000 ] - [ 0.0000000000000000, -0.0000053700000000, 0.0006415200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006408100000000 ] - [ 0.0000000000000000, 0.0000042000000000, 0.0008969800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008958300000000 ] - [ 0.0000036400000000, -0.0000021000000000, 0.0008969800000000 ] - [ -0.0000036400000000, -0.0000021000000000, 0.0008969800000000 ] - [ 0.0000049200000000, -0.0000028400000000, 0.0006129300000000 ] - [ -0.0000049200000000, -0.0000028400000000, 0.0006129300000000 ] - [ 0.0000000000000000, 0.0000056800000000, 0.0006129300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006195900000000 ] - [ 0.0000000000000000, -0.0000015100000000, 0.0009187400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009119800000000 ] - [ -0.0000013100000000, 0.0000007500000000, 0.0009187400000000 ] - [ 0.0000013100000000, 0.0000007500000000, 0.0009187400000000 ] - [ -0.0000025100000000, 0.0000014500000000, 0.0004304800000000 ] - [ 0.0000025100000000, 0.0000014500000000, 0.0004304800000000 ] - [ 0.0000000000000000, -0.0000029000000000, 0.0004304800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004346200000000 ] - [ 0.0002208000000000, -0.0001274800000000, 0.0000378000000000 ] - [ -0.0002208000000000, -0.0001274800000000, 0.0000378000000000 ] - [ 0.0000000000000000, 0.0002549600000000, 0.0000378000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008709000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0487510100000000 ] - [ 0.0000000000000000, -0.0000870700000000, -0.0029757900000000 ] - [ 0.0000754100000000, 0.0000435400000000, -0.0029757900000000 ] - [ -0.0000754100000000, 0.0000435400000000, -0.0029757900000000 ] - [ 0.0000000000000000, 0.0000018600000000, 0.0008812200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008799100000000 ] - [ 0.0000016100000000, -0.0000009300000000, 0.0008812200000000 ] - [ -0.0000016100000000, -0.0000009300000000, 0.0008812200000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000131000000000, -0.0000023900000000, 0.0000031000000000 ] - [ -0.0000071100000000, 0.0000116500000000, 0.0000003200000000 ] - [ -0.0000239200000000, 0.0000072800000000, 0.0000043900000000 ] - [ 0.0000018700000000, 0.0000103900000000, -0.0000014700000000 ] - [ -0.0000100400000000, 0.0000174900000000, -0.0005304800000000 ] - [ -0.0000106600000000, -0.0000023400000000, -0.0005799300000000 ] - [ 0.0000062800000000, 0.0000065400000000, -0.0005547400000000 ] - [ -0.0000287200000000, 0.0000065800000000, -0.0005518700000000 ] - [ -0.0718288600000000, -0.0010334800000000, -0.0010559000000000 ] - [ 0.0113363200000000, 0.0000461200000000, -0.0003286500000000 ] - [ -0.0006129700000000, -0.0068896600000000, 0.0028454800000000 ] - [ -0.0006001400000000, 0.0068812900000000, -0.0035153900000000 ] - [ -0.0000112200000000, 0.0000053500000000, -0.0003123200000000 ] - [ -0.0000096300000000, 0.0000025600000000, -0.0003292400000000 ] - [ -0.0000080400000000, 0.0000111500000000, -0.0003194700000000 ] - [ -0.0000124800000000, 0.0000118800000000, -0.0003217700000000 ] - [ -0.0000152900000000, 0.0002321500000000, -0.0002876400000000 ] - [ -0.0000134200000000, -0.0002133600000000, -0.0001378500000000 ] - [ 0.0003718700000000, 0.0000039900000000, -0.0002151400000000 ] - [ -0.0005067600000000, 0.0000053700000000, -0.0002150400000000 ] - [ -0.0000096600000000, -0.0002197800000000, -0.0009971900000000 ] - [ -0.0000188800000000, 0.0002268900000000, -0.0000011800000000 ] - [ -0.0005081700000000, 0.0000144500000000, -0.0004969000000000 ] - [ 0.0003728000000000, 0.0000084600000000, -0.0004958900000000 ] - [ -0.0003058100000000, 0.0000892200000000, -0.0059353600000000 ] - [ -0.0003023500000000, -0.0000814400000000, 0.0064097500000000 ] - [ -0.0001561600000000, 0.0000113300000000, 0.0002339700000000 ] - [ 0.0005422600000000, 0.0000082100000000, 0.0002410600000000 ] - [ -0.0000170000000000, 0.0000127300000000, 0.0001086900000000 ] - [ -0.0000049900000000, 0.0000064400000000, 0.0001097200000000 ] - [ -0.0000054700000000, 0.0000018400000000, 0.0001076800000000 ] - [ -0.0000155000000000, 0.0000082600000000, 0.0001089400000000 ] - [ -0.0000071600000000, 0.0000076000000000, 0.0000163800000000 ] - [ -0.0000130100000000, 0.0000082500000000, 0.0000227000000000 ] - [ -0.0000109100000000, 0.0000080500000000, 0.0000227200000000 ] - [ -0.0000097200000000, 0.0000044600000000, 0.0000198000000000 ] - [ 0.0000331300000000, 0.0000083900000000, -0.0001300500000000 ] - [ -0.0000553000000000, 0.0000110200000000, -0.0001259600000000 ] - [ -0.0000170900000000, 0.0000282700000000, 0.0000272500000000 ] - [ -0.0000125500000000, -0.0000182100000000, -0.0002942400000000 ] - [ -0.0003014300000000, -0.0000799700000000, 0.0013357100000000 ] - [ -0.0003064200000000, 0.0000892500000000, -0.0016079600000000 ] - [ 0.0005437300000000, 0.0000080900000000, -0.0001376800000000 ] - [ -0.0001573500000000, 0.0000033600000000, -0.0001318500000000 ] - [ 0.0000176600000000, -0.0000063100000000, -0.0001879500000000 ] - [ 0.0000218800000000, -0.0000077000000000, -0.0001789000000000 ] - [ 0.0000206800000000, -0.0000149800000000, -0.0001822800000000 ] - [ 0.0000180100000000, -0.0000123800000000, -0.0001782300000000 ] - [ 0.0000281800000000, 0.0000060000000000, -0.0002836100000000 ] - [ -0.0000500700000000, 0.0000077400000000, -0.0002877400000000 ] - [ -0.0000160900000000, 0.0000281200000000, -0.0002742100000000 ] - [ -0.0000131400000000, -0.0000123800000000, -0.0003013200000000 ] - [ -0.0000167500000000, 0.0000084800000000, 0.0000313600000000 ] - [ -0.0000025500000000, 0.0000048700000000, 0.0000324800000000 ] - [ -0.0000066700000000, 0.0000036200000000, 0.0000397400000000 ] - [ -0.0000129900000000, 0.0000117100000000, 0.0000334100000000 ] - [ -0.0000113500000000, 0.0000086300000000, 0.0001095000000000 ] - [ -0.0000093800000000, 0.0000048000000000, 0.0001080800000000 ] - [ -0.0000069600000000, 0.0000056900000000, 0.0001046200000000 ] - [ -0.0000144600000000, 0.0000066900000000, 0.0001126200000000 ] - [ 0.0000137600000000, -0.0000094200000000, -0.0007349200000000 ] - [ 0.0000242700000000, -0.0000062900000000, -0.0007349200000000 ] - [ 0.0000172200000000, -0.0000150700000000, -0.0007400600000000 ] - [ 0.0000221300000000, -0.0000098500000000, -0.0007357600000000 ] - [ 0.0000516900000000, -0.0000210000000000, 0.0004526500000000 ] - [ -0.0000308300000000, -0.0000333700000000, 0.0004466900000000 ] - [ -0.0000090900000000, 0.0000230700000000, 0.0000151400000000 ] - [ -0.0000306800000000, 0.0000098900000000, 0.0009248900000000 ] - [ -0.0000056700000000, -0.0004188300000000, 0.0007035700000000 ] - [ 0.0000129500000000, 0.0004054100000000, -0.0011485300000000 ] - [ -0.0015523500000000, -0.0000074800000000, -0.0002424900000000 ] - [ 0.0007179700000000, 0.0000015700000000, -0.0002437600000000 ] - [ 0.0292042600000000, -0.0158885500000000, -0.0107987100000000 ] - [ 0.0304651600000000, 0.0167704500000000, 0.0119749800000000 ] - [ 0.0015570500000000, 0.0001182500000000, 0.0002267800000000 ] - [ -0.0004414300000000, -0.0000103000000000, 0.0002790000000000 ] - [ 0.0000138700000000, -0.0000454800000000, 0.0001786500000000 ] - [ 0.0000015900000000, 0.0000195300000000, 0.0000667200000000 ] - [ -0.0000486200000000, 0.0000048000000000, 0.0001242800000000 ] - [ 0.0001159100000000, -0.0000012700000000, 0.0001491600000000 ] - [ 0.0000174600000000, -0.0000144100000000, 0.0002578000000000 ] - [ 0.0000020900000000, -0.0000084800000000, 0.0002919400000000 ] - [ 0.0000056400000000, 0.0000058700000000, 0.0002680900000000 ] - [ 0.0000156000000000, -0.0000042400000000, 0.0002707700000000 ] - [ 0.0000031400000000, -0.0000169600000000, 0.0003201800000000 ] - [ 0.0000172800000000, -0.0000189300000000, 0.0003138700000000 ] - [ 0.0000116700000000, 0.0000028600000000, 0.0003435800000000 ] - [ 0.0000082000000000, 0.0000108300000000, 0.0003221600000000 ] - [ 0.0000066700000000, -0.0000314900000000, 0.0005328900000000 ] - [ -0.0000099200000000, -0.0000104900000000, 0.0005138700000000 ] - [ -0.0000181300000000, 0.0000271000000000, 0.0005052200000000 ] - [ 0.0000164600000000, 0.0000188200000000, 0.0004978300000000 ] - [ -0.0000015700000000, -0.0000277800000000, 0.0002839000000000 ] - [ -0.0000002100000000, -0.0000016300000000, 0.0002723200000000 ] - [ -0.0000255200000000, 0.0000173400000000, 0.0003037800000000 ] - [ 0.0000228600000000, 0.0000180800000000, 0.0002864200000000 ] - [ 0.0000284400000000, -0.0000042300000000, 0.0001392100000000 ] - [ -0.0000087500000000, 0.0000046700000000, 0.0001455400000000 ] - [ 0.0000032000000000, -0.0000000200000000, 0.0001249900000000 ] - [ 0.0000174700000000, -0.0000212500000000, 0.0001312400000000 ] - [ 0.0000290400000000, -0.0000121300000000, 0.0004104800000000 ] - [ -0.0000083000000000, -0.0000190800000000, 0.0004208300000000 ] - [ 0.0000158300000000, 0.0000153100000000, 0.0004141100000000 ] - [ 0.0000044300000000, -0.0000060600000000, 0.0004254400000000 ] - [ 0.0029870200000000, -0.0000112200000000, 0.0002904600000000 ] - [ -0.0011780800000000, -0.0000025100000000, 0.0001618600000000 ] - [ 0.0000327900000000, 0.0006929600000000, -0.0005527300000000 ] - [ 0.0000369300000000, -0.0007078800000000, 0.0008809500000000 ] - [ 0.0000266000000000, -0.0000230800000000, 0.0004107700000000 ] - [ -0.0000075400000000, -0.0000377100000000, 0.0004398400000000 ] - [ 0.0000234000000000, 0.0000297400000000, 0.0004441700000000 ] - [ -0.0000054200000000, 0.0000099300000000, 0.0004433800000000 ] - [ 0.0000081900000000, -0.0000052800000000, -0.0000376400000000 ] - [ 0.0000109500000000, -0.0000059700000000, -0.0000436700000000 ] - [ 0.0000125900000000, -0.0000044500000000, -0.0000195700000000 ] - [ 0.0000123300000000, -0.0000060700000000, -0.0000736200000000 ] - [ 0.0000108500000000, -0.0000108800000000, -0.0002635000000000 ] - [ 0.0000100000000000, -0.0000129200000000, -0.0002732000000000 ] - [ 0.0000120200000000, 0.0000017100000000, -0.0002494800000000 ] - [ 0.0000080200000000, 0.0000009300000000, -0.0002397600000000 ] - [ 0.0000185300000000, 0.0000179800000000, -0.0004627000000000 ] - [ 0.0000013500000000, -0.0000077100000000, -0.0003384800000000 ] - [ 0.0000319600000000, -0.0000111700000000, -0.0003924200000000 ] - [ -0.0000178300000000, -0.0000213600000000, -0.0003995600000000 ] - [ 0.0002665400000000, 0.0001419300000000, 0.0011164900000000 ] - [ 0.0003037300000000, -0.0001724900000000, -0.0003157800000000 ] - [ -0.0000768600000000, -0.0000060400000000, 0.0004120000000000 ] - [ 0.0000126300000000, 0.0000155100000000, 0.0003982400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000241700000000, -0.0000139500000000, 0.0004596700000000 ] - [ 0.0000241700000000, -0.0000139500000000, 0.0004596700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004505800000000 ] - [ 0.0000000000000000, 0.0000279100000000, 0.0004596700000000 ] - [ -0.0000013600000000, 0.0000007800000000, -0.0000937000000000 ] - [ 0.0000013600000000, 0.0000007800000000, -0.0000937000000000 ] - [ 0.0000000000000000, -0.0000015700000000, -0.0000937000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001025600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0743069600000000 ] - [ 0.0000000000000000, -0.0036758500000000, -0.0064279700000000 ] - [ 0.0031833800000000, 0.0018379200000000, -0.0064279700000000 ] - [ -0.0031833800000000, 0.0018379200000000, -0.0064279700000000 ] - [ 0.0000001500000000, 0.0000000900000000, 0.0001485500000000 ] - [ -0.0000001500000000, 0.0000000900000000, 0.0001485500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001481700000000 ] - [ 0.0000000000000000, -0.0000001700000000, 0.0001485500000000 ] - [ 0.0004981600000000, -0.0002876100000000, 0.0003683100000000 ] - [ -0.0004981600000000, -0.0002876100000000, 0.0003683100000000 ] - [ 0.0000000000000000, 0.0005752200000000, 0.0003683100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000078900000000 ] - [ 0.0000744500000000, 0.0000429800000000, 0.0000793000000000 ] - [ -0.0000744500000000, 0.0000429800000000, 0.0000793000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002829500000000 ] - [ 0.0000000000000000, -0.0000859600000000, 0.0000793000000000 ] - [ -0.0014874300000000, 0.0008587700000000, 0.0016974100000000 ] - [ 0.0014874300000000, 0.0008587700000000, 0.0016974100000000 ] - [ 0.0000000000000000, -0.0017175400000000, 0.0016974100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005654000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005829200000000 ] - [ 0.0000000000000000, 0.0000009600000000, 0.0005751700000000 ] - [ -0.0000008300000000, -0.0000004800000000, 0.0005751700000000 ] - [ 0.0000008300000000, -0.0000004800000000, 0.0005751700000000 ] - [ -0.0000058800000000, 0.0000033900000000, 0.0004858200000000 ] - [ 0.0000058800000000, 0.0000033900000000, 0.0004858200000000 ] - [ 0.0000000000000000, -0.0000067900000000, 0.0004858200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004857400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003469100000000 ] - [ 0.0000000000000000, -0.0000162500000000, 0.0003487600000000 ] - [ 0.0000140700000000, 0.0000081200000000, 0.0003487600000000 ] - [ -0.0000140700000000, 0.0000081200000000, 0.0003487600000000 ] - [ 0.0061724100000000, 0.0035636400000000, 0.0013116300000000 ] - [ -0.0061724100000000, 0.0035636400000000, 0.0013116300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009308700000000 ] - [ 0.0000000000000000, -0.0071272900000000, 0.0013116300000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0002884400000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0002884400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002872800000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0002884400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001838700000000 ] - [ 0.0000000000000000, -0.0001894400000000, 0.0001867100000000 ] - [ 0.0001640600000000, 0.0000947200000000, 0.0001867100000000 ] - [ -0.0001640600000000, 0.0000947200000000, 0.0001867100000000 ] - [ 0.0000002000000000, -0.0000001200000000, 0.0005215100000000 ] - [ -0.0000002000000000, -0.0000001200000000, 0.0005215100000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0005215100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005219900000000 ] - [ 0.0000003100000000, 0.0000001800000000, 0.0005617500000000 ] - [ -0.0000003100000000, 0.0000001800000000, 0.0005617500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005610600000000 ] - [ 0.0000000000000000, -0.0000003500000000, 0.0005617500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002675200000000 ] - [ 0.0000000000000000, 0.0000004500000000, -0.0002732400000000 ] - [ -0.0000003900000000, -0.0000002300000000, -0.0002732400000000 ] - [ 0.0000003900000000, -0.0000002300000000, -0.0002732400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000258600000000 ] - [ 0.0000000000000000, -0.0000508500000000, -0.0000320600000000 ] - [ 0.0000440400000000, 0.0000254200000000, -0.0000320600000000 ] - [ -0.0000440400000000, 0.0000254200000000, -0.0000320600000000 ] - [ 0.0002254200000000, 0.0001301500000000, -0.0005839400000000 ] - [ -0.0002254200000000, 0.0001301500000000, -0.0005839400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003384600000000 ] - [ 0.0000000000000000, -0.0002602900000000, -0.0005839400000000 ] - [ -0.0127439300000000, 0.0073577100000000, 0.0101396300000000 ] - [ 0.0127439300000000, 0.0073577100000000, 0.0101396300000000 ] - [ 0.0000000000000000, -0.0147154300000000, 0.0101396300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027173000000000 ] - [ -0.0000675000000000, 0.0000389700000000, -0.0002270400000000 ] - [ 0.0000675000000000, 0.0000389700000000, -0.0002270400000000 ] - [ 0.0000000000000000, -0.0000779400000000, -0.0002270400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007671300000000 ] - [ 0.0000007200000000, 0.0000004200000000, -0.0001908600000000 ] - [ -0.0000007200000000, 0.0000004200000000, -0.0001908600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001917700000000 ] - [ 0.0000000000000000, -0.0000008300000000, -0.0001908600000000 ] - [ 0.0000008100000000, -0.0000004700000000, -0.0001430200000000 ] - [ -0.0000008100000000, -0.0000004700000000, -0.0001430200000000 ] - [ 0.0000000000000000, 0.0000009300000000, -0.0001430200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001394700000000 ] - [ 0.0000013600000000, 0.0000007900000000, 0.0000739900000000 ] - [ -0.0000013600000000, 0.0000007900000000, 0.0000739900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000754300000000 ] - [ 0.0000000000000000, -0.0000015700000000, 0.0000739900000000 ] - [ -0.0000006400000000, 0.0000003700000000, -0.0002205900000000 ] - [ 0.0000006400000000, 0.0000003700000000, -0.0002205900000000 ] - [ 0.0000000000000000, -0.0000007400000000, -0.0002205900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002200000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002864700000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0002865400000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0002865400000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0002865400000000 ] - [ 0.0000038500000000, 0.0000022200000000, -0.0000353600000000 ] - [ -0.0000038500000000, 0.0000022200000000, -0.0000353600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000557900000000 ] - [ 0.0000000000000000, -0.0000044500000000, -0.0000353600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0458856000000000 ] - [ 0.0000000000000000, 0.0000915200000000, 0.0027479500000000 ] - [ -0.0000792600000000, -0.0000457600000000, 0.0027479500000000 ] - [ 0.0000792600000000, -0.0000457600000000, 0.0027479500000000 ] - [ -0.0000004200000000, -0.0000002400000000, -0.0000140700000000 ] - [ 0.0000004200000000, -0.0000002400000000, -0.0000140700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000131400000000 ] - [ 0.0000000000000000, 0.0000004800000000, -0.0000140700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004486800000000 ] - [ 0.0000000000000000, 0.0000376700000000, -0.0005227400000000 ] - [ -0.0000326200000000, -0.0000188300000000, -0.0005227400000000 ] - [ 0.0000326200000000, -0.0000188300000000, -0.0005227400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008066500000000 ] - [ 0.0000000000000000, -0.0000004300000000, -0.0008106400000000 ] - [ 0.0000003800000000, 0.0000002200000000, -0.0008106400000000 ] - [ -0.0000003800000000, 0.0000002200000000, -0.0008106400000000 ] - [ -0.0000034800000000, 0.0000020100000000, -0.0008713100000000 ] - [ 0.0000034800000000, 0.0000020100000000, -0.0008713100000000 ] - [ 0.0000000000000000, -0.0000040200000000, -0.0008713100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008460300000000 ] - [ -0.0010734600000000, -0.0006197600000000, -0.0003782400000000 ] - [ 0.0010734600000000, -0.0006197600000000, -0.0003782400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009625300000000 ] - [ 0.0000000000000000, 0.0012395200000000, -0.0003782400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000238400000000, 0.0000137600000000, -0.0004687500000000 ] - [ -0.0000238400000000, 0.0000137600000000, -0.0004687500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004597000000000 ] - [ 0.0000000000000000, -0.0000275200000000, -0.0004687500000000 ] - [ 0.0000003500000000, -0.0000002000000000, -0.0010242600000000 ] - [ -0.0000003500000000, -0.0000002000000000, -0.0010242600000000 ] - [ 0.0000000000000000, 0.0000004100000000, -0.0010242600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010152300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0763032700000000 ] - [ 0.0000000000000000, 0.0036626600000000, 0.0057718500000000 ] - [ -0.0031719600000000, -0.0018313300000000, 0.0057718500000000 ] - [ 0.0031719600000000, -0.0018313300000000, 0.0057718500000000 ] - [ -0.0000004300000000, -0.0000002500000000, -0.0007889500000000 ] - [ 0.0000004300000000, -0.0000002500000000, -0.0007889500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007892000000000 ] - [ 0.0000000000000000, 0.0000005000000000, -0.0007889500000000 ] - [ -0.0004959900000000, 0.0002863600000000, -0.0007959400000000 ] - [ 0.0004959900000000, 0.0002863600000000, -0.0007959400000000 ] - [ 0.0000000000000000, -0.0005727200000000, -0.0007959400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004381200000000 ] - [ -0.0000748500000000, -0.0000432200000000, -0.0010855700000000 ] - [ 0.0000748500000000, -0.0000432200000000, -0.0010855700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007292100000000 ] - [ 0.0000000000000000, 0.0000864300000000, -0.0010855700000000 ] - [ 0.0014649300000000, -0.0008457800000000, -0.0012256600000000 ] - [ -0.0014649300000000, -0.0008457800000000, -0.0012256600000000 ] - [ 0.0000000000000000, 0.0016915500000000, -0.0012256600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010204300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003507400000000 ] - [ 0.0000000000000000, -0.0000015400000000, -0.0003458900000000 ] - [ 0.0000013400000000, 0.0000007700000000, -0.0003458900000000 ] - [ -0.0000013400000000, 0.0000007700000000, -0.0003458900000000 ] - [ 0.0000061500000000, -0.0000035500000000, -0.0004359300000000 ] - [ -0.0000061500000000, -0.0000035500000000, -0.0004359300000000 ] - [ 0.0000000000000000, 0.0000071000000000, -0.0004359300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004362900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005782800000000 ] - [ 0.0000000000000000, 0.0000164600000000, -0.0005857000000000 ] - [ -0.0000142600000000, -0.0000082300000000, -0.0005857000000000 ] - [ 0.0000142600000000, -0.0000082300000000, -0.0005857000000000 ] - [ -0.0061746700000000, -0.0035649500000000, -0.0016128100000000 ] - [ 0.0061746700000000, -0.0035649500000000, -0.0016128100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006529800000000 ] - [ 0.0000000000000000, 0.0071299000000000, -0.0016128100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006502600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006502600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006498800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006502600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007438200000000 ] - [ 0.0000000000000000, 0.0001886800000000, -0.0007472500000000 ] - [ -0.0001634000000000, -0.0000943400000000, -0.0007472500000000 ] - [ 0.0001634000000000, -0.0000943400000000, -0.0007472500000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0004011100000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0004011100000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0004011100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004015400000000 ] - [ -0.0000003600000000, -0.0000002100000000, -0.0003620800000000 ] - [ 0.0000003600000000, -0.0000002100000000, -0.0003620800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003616000000000 ] - [ 0.0000000000000000, 0.0000004200000000, -0.0003620800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012002800000000 ] - [ 0.0000000000000000, 0.0000001400000000, -0.0011977200000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0011977200000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0011977200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008923400000000 ] - [ 0.0000000000000000, 0.0000485500000000, 0.0009499000000000 ] - [ -0.0000420500000000, -0.0000242800000000, 0.0009499000000000 ] - [ 0.0000420500000000, -0.0000242800000000, 0.0009499000000000 ] - [ -0.0002243000000000, -0.0001295000000000, 0.0001706300000000 ] - [ 0.0002243000000000, -0.0001295000000000, 0.0001706300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007415100000000 ] - [ 0.0000000000000000, 0.0002590000000000, 0.0001706300000000 ] - [ 0.0126821800000000, -0.0073220600000000, -0.0096741700000000 ] - [ -0.0126821800000000, -0.0073220600000000, -0.0096741700000000 ] - [ 0.0000000000000000, 0.0146441200000000, -0.0096741700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021624200000000 ] - [ 0.0000672300000000, -0.0000388200000000, 0.0004443500000000 ] - [ -0.0000672300000000, -0.0000388200000000, 0.0004443500000000 ] - [ 0.0000000000000000, 0.0000776300000000, 0.0004443500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009812300000000 ] - [ -0.0000008300000000, -0.0000004800000000, 0.0007390400000000 ] - [ 0.0000008300000000, -0.0000004800000000, 0.0007390400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007393700000000 ] - [ 0.0000000000000000, 0.0000009500000000, 0.0007390400000000 ] - [ -0.0000019700000000, 0.0000011400000000, 0.0007883500000000 ] - [ 0.0000019700000000, 0.0000011400000000, 0.0007883500000000 ] - [ 0.0000000000000000, -0.0000022800000000, 0.0007883500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007850600000000 ] - [ 0.0000006800000000, 0.0000003900000000, 0.0010103400000000 ] - [ -0.0000006800000000, 0.0000003900000000, 0.0010103400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010112100000000 ] - [ 0.0000000000000000, -0.0000007900000000, 0.0010103400000000 ] - [ -0.0000003000000000, 0.0000001700000000, 0.0007211400000000 ] - [ 0.0000003000000000, 0.0000001700000000, 0.0007211400000000 ] - [ 0.0000000000000000, -0.0000003500000000, 0.0007211400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007208800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006381300000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0006402400000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0006402400000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0006402400000000 ] - [ -0.0000043800000000, -0.0000025300000000, 0.0008850900000000 ] - [ 0.0000043800000000, -0.0000025300000000, 0.0008850900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009061500000000 ] - [ 0.0000000000000000, 0.0000050600000000, 0.0008850900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0481731000000000 ] - [ 0.0000000000000000, -0.0000861200000000, -0.0024227400000000 ] - [ 0.0000745800000000, 0.0000430600000000, -0.0024227400000000 ] - [ -0.0000745800000000, 0.0000430600000000, -0.0024227400000000 ] - [ 0.0000002500000000, 0.0000001500000000, 0.0009212800000000 ] - [ -0.0000002500000000, 0.0000001500000000, 0.0009212800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009210300000000 ] - [ 0.0000000000000000, -0.0000002900000000, 0.0009212800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003717800000000 ] - [ 0.0000000000000000, -0.0000372000000000, 0.0004463500000000 ] - [ 0.0000322200000000, 0.0000186000000000, 0.0004463500000000 ] - [ -0.0000322200000000, 0.0000186000000000, 0.0004463500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001340900000000 ] - [ 0.0000000000000000, -0.0000003200000000, 0.0001359600000000 ] - [ 0.0000002700000000, 0.0000001600000000, 0.0001359600000000 ] - [ -0.0000002700000000, 0.0000001600000000, 0.0001359600000000 ] - [ 0.0000039100000000, -0.0000022600000000, 0.0000726700000000 ] - [ -0.0000039100000000, -0.0000022600000000, 0.0000726700000000 ] - [ 0.0000000000000000, 0.0000045200000000, 0.0000726700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000478500000000 ] - [ 0.0010677300000000, 0.0006164500000000, 0.0012050700000000 ] - [ -0.0010677300000000, 0.0006164500000000, 0.0012050700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001272600000000 ] - [ 0.0000000000000000, -0.0012329100000000, 0.0012050700000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000113200000000, 0.0000069300000000, -0.0000022100000000 ] - [ -0.0000096500000000, 0.0000073900000000, -0.0000036000000000 ] - [ -0.0000111400000000, 0.0000061700000000, -0.0000027700000000 ] - [ -0.0000101100000000, 0.0000071500000000, -0.0000045100000000 ] - [ -0.0001570900000000, 0.0000042700000000, -0.0005628400000000 ] - [ 0.0005400700000000, 0.0000096800000000, -0.0005642800000000 ] - [ -0.0003069700000000, 0.0000886100000000, -0.0020471100000000 ] - [ -0.0003014300000000, -0.0000813100000000, 0.0009121000000000 ] - [ -0.0000102600000000, 0.0000085500000000, -0.0003346600000000 ] - [ -0.0000115100000000, 0.0000058800000000, -0.0003353500000000 ] - [ -0.0000090400000000, 0.0000078400000000, -0.0003341300000000 ] - [ -0.0000133000000000, 0.0000072800000000, -0.0003333200000000 ] - [ -0.0715166400000000, -0.0010341600000000, -0.0010973300000000 ] - [ 0.0113749500000000, 0.0000463500000000, -0.0003228300000000 ] - [ -0.0006169800000000, -0.0069115000000000, 0.0027952600000000 ] - [ -0.0006014600000000, 0.0069067800000000, -0.0034548200000000 ] - [ -0.0000110800000000, 0.0000068800000000, -0.0002165600000000 ] - [ -0.0000104800000000, 0.0000080100000000, -0.0002163900000000 ] - [ -0.0000113700000000, 0.0000062900000000, -0.0002163000000000 ] - [ -0.0000098100000000, 0.0000070600000000, -0.0002158100000000 ] - [ 0.0000308700000000, 0.0000082300000000, -0.0005028800000000 ] - [ -0.0000529700000000, 0.0000074900000000, -0.0005029400000000 ] - [ -0.0000141800000000, 0.0000288600000000, -0.0004897100000000 ] - [ -0.0000152100000000, -0.0000152600000000, -0.0005178600000000 ] - [ 0.0000026000000000, 0.0000078500000000, 0.0002326000000000 ] - [ -0.0000253300000000, 0.0000079000000000, 0.0002319600000000 ] - [ -0.0000106500000000, 0.0000141900000000, 0.0002314500000000 ] - [ -0.0000105800000000, -0.0000013500000000, 0.0002315000000000 ] - [ -0.0000108100000000, 0.0000090500000000, 0.0001241600000000 ] - [ -0.0000103600000000, 0.0000065000000000, 0.0001141500000000 ] - [ -0.0000086800000000, 0.0000068600000000, 0.0001186600000000 ] - [ -0.0000126500000000, 0.0000072100000000, 0.0001184100000000 ] - [ -0.0000093800000000, 0.0000075200000000, 0.0000267600000000 ] - [ -0.0000111700000000, 0.0000076900000000, 0.0000264800000000 ] - [ -0.0000108000000000, 0.0000074500000000, 0.0000272000000000 ] - [ -0.0000105900000000, 0.0000058700000000, 0.0000252100000000 ] - [ -0.0000171100000000, -0.0002180900000000, -0.0000442500000000 ] - [ -0.0000134100000000, 0.0002358900000000, -0.0001945600000000 ] - [ -0.0005148500000000, 0.0000049600000000, -0.0001204500000000 ] - [ 0.0003779000000000, 0.0000068800000000, -0.0001212000000000 ] - [ -0.0000109500000000, 0.0000089500000000, -0.0001353600000000 ] - [ -0.0000112000000000, 0.0000084400000000, -0.0001339400000000 ] - [ -0.0000103100000000, 0.0000058500000000, -0.0001376400000000 ] - [ -0.0000111200000000, 0.0000054100000000, -0.0001353100000000 ] - [ 0.0004282900000000, -0.0000091600000000, -0.0001846200000000 ] - [ -0.0003986900000000, -0.0000098600000000, -0.0001860200000000 ] - [ 0.0000536800000000, 0.0002497400000000, -0.0008679400000000 ] - [ 0.0000530200000000, -0.0002721200000000, 0.0005010700000000 ] - [ -0.0000111800000000, 0.0000073400000000, -0.0002818500000000 ] - [ -0.0000101800000000, 0.0000089500000000, -0.0002837800000000 ] - [ -0.0000121900000000, 0.0000062800000000, -0.0002836200000000 ] - [ -0.0000091000000000, 0.0000069000000000, -0.0002840800000000 ] - [ 0.0000066000000000, 0.0000078600000000, 0.0000608800000000 ] - [ -0.0000224400000000, 0.0000071100000000, 0.0000603200000000 ] - [ -0.0000117300000000, 0.0000172900000000, -0.0001212800000000 ] - [ -0.0000125200000000, -0.0000041400000000, 0.0002428000000000 ] - [ -0.0000267600000000, 0.0000061800000000, 0.0001030000000000 ] - [ 0.0000045900000000, 0.0000066100000000, 0.0001017000000000 ] - [ -0.0000106400000000, -0.0000023400000000, 0.0000903200000000 ] - [ -0.0000105500000000, 0.0000150600000000, 0.0001131600000000 ] - [ -0.0005312700000000, -0.0009213000000000, 0.0053417900000000 ] - [ -0.0005437700000000, 0.0009018700000000, -0.0068195300000000 ] - [ -0.0007959500000000, -0.0000093900000000, -0.0007363400000000 ] - [ 0.0010412000000000, -0.0000107300000000, -0.0007466900000000 ] - [ 0.0000080000000000, 0.0000329500000000, 0.0004040700000000 ] - [ 0.0000064100000000, -0.0000496900000000, 0.0005183200000000 ] - [ 0.0001307200000000, -0.0000017700000000, 0.0004611800000000 ] - [ -0.0000642000000000, -0.0000029800000000, 0.0004612300000000 ] - [ 0.0000031200000000, -0.0000058500000000, -0.0002127000000000 ] - [ 0.0000153800000000, -0.0000054500000000, -0.0002118400000000 ] - [ 0.0000117700000000, -0.0000070600000000, -0.0001945600000000 ] - [ 0.0000125100000000, -0.0000029700000000, -0.0002345400000000 ] - [ 0.0000056500000000, -0.0000048200000000, 0.0002774100000000 ] - [ 0.0000149100000000, -0.0000027100000000, 0.0002775900000000 ] - [ 0.0000081100000000, -0.0000098900000000, 0.0002814200000000 ] - [ 0.0000123200000000, -0.0000046900000000, 0.0002739500000000 ] - [ 0.0000108400000000, -0.0000054300000000, 0.0001114300000000 ] - [ 0.0000093600000000, -0.0000068000000000, 0.0001115000000000 ] - [ 0.0000110700000000, -0.0000047300000000, 0.0001118600000000 ] - [ 0.0000088200000000, -0.0000053100000000, 0.0001144000000000 ] - [ 0.0029657800000000, -0.0000087700000000, 0.0004085200000000 ] - [ -0.0011848300000000, -0.0000052900000000, 0.0002728400000000 ] - [ 0.0000363800000000, 0.0006966800000000, -0.0004213600000000 ] - [ 0.0000323800000000, -0.0007112500000000, 0.0009633000000000 ] - [ 0.0000112200000000, -0.0000043300000000, 0.0003235500000000 ] - [ 0.0000090500000000, -0.0000044100000000, 0.0003246500000000 ] - [ 0.0000100500000000, -0.0000061000000000, 0.0003210100000000 ] - [ 0.0000100200000000, -0.0000073700000000, 0.0003248900000000 ] - [ 0.0006436400000000, 0.0000030800000000, 0.0005421000000000 ] - [ -0.0008671600000000, -0.0000002800000000, 0.0005457100000000 ] - [ 0.0001968400000000, 0.0006118500000000, 0.0021409900000000 ] - [ 0.0001925300000000, -0.0006140500000000, -0.0010592100000000 ] - [ 0.0000752400000000, 0.0000031700000000, 0.0002577700000000 ] - [ -0.0000580600000000, 0.0000010600000000, 0.0002562500000000 ] - [ -0.0000130700000000, 0.0000525500000000, 0.0007308600000000 ] - [ -0.0000159800000000, -0.0000511700000000, -0.0002188000000000 ] - [ 0.0000071500000000, -0.0000066200000000, 0.0001576900000000 ] - [ 0.0000119600000000, -0.0000062800000000, 0.0001898100000000 ] - [ 0.0000103800000000, -0.0000055800000000, 0.0001766000000000 ] - [ 0.0000101200000000, -0.0000025100000000, 0.0001748900000000 ] - [ 0.0000093300000000, -0.0000052700000000, 0.0004249400000000 ] - [ 0.0000097500000000, -0.0000038100000000, 0.0004232700000000 ] - [ 0.0000083600000000, -0.0000064800000000, 0.0004229800000000 ] - [ 0.0000111000000000, -0.0000063400000000, 0.0004240200000000 ] - [ 0.0000076500000000, -0.0000051700000000, 0.0001572300000000 ] - [ 0.0000118500000000, -0.0000046700000000, 0.0001560600000000 ] - [ 0.0000090600000000, -0.0000067900000000, 0.0001566900000000 ] - [ 0.0000100700000000, -0.0000044700000000, 0.0001581800000000 ] - [ -0.0000334600000000, -0.0000046000000000, 0.0004652800000000 ] - [ 0.0000500900000000, -0.0000035300000000, 0.0004624900000000 ] - [ 0.0000095000000000, -0.0000301400000000, 0.0004797300000000 ] - [ 0.0000104900000000, 0.0000159100000000, 0.0004461900000000 ] - [ 0.0000088900000000, -0.0000058000000000, -0.0000402800000000 ] - [ 0.0000104200000000, -0.0000055800000000, -0.0000402300000000 ] - [ 0.0000094300000000, -0.0000052700000000, -0.0000402700000000 ] - [ 0.0000102400000000, -0.0000044500000000, -0.0000409200000000 ] - [ 0.0301431300000000, 0.0167181300000000, 0.0113476300000000 ] - [ 0.0288959800000000, -0.0158484400000000, -0.0114014600000000 ] - [ -0.0004234800000000, -0.0000067300000000, -0.0003400800000000 ] - [ 0.0013219200000000, 0.0001286900000000, -0.0003871400000000 ] - [ 0.0000141700000000, -0.0000057200000000, -0.0003962200000000 ] - [ -0.0000770500000000, -0.0000073600000000, -0.0003962300000000 ] - [ 0.0002864300000000, -0.0001608400000000, -0.0011136100000000 ] - [ 0.0002842300000000, 0.0001522000000000, 0.0003214900000000 ] - [ 0.0000068100000000, -0.0000071900000000, 0.0004140700000000 ] - [ 0.0000118900000000, -0.0000070900000000, 0.0004110900000000 ] - [ 0.0000098500000000, -0.0000046700000000, 0.0004147100000000 ] - [ 0.0000101300000000, -0.0000023500000000, 0.0004133600000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0004683000000000 ] - [ 0.0000000000000000, 0.0000003500000000, 0.0004623300000000 ] - [ -0.0000003000000000, -0.0000001700000000, 0.0004623300000000 ] - [ 0.0000003000000000, -0.0000001700000000, 0.0004623300000000 ] - [ 0.0000000000000000, -0.0071175800000000, 0.0008924700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013442700000000 ] - [ -0.0061640000000000, 0.0035587900000000, 0.0008924700000000 ] - [ 0.0061640000000000, 0.0035587900000000, 0.0008924700000000 ] - [ 0.0000068200000000, 0.0000039300000000, 0.0001359400000000 ] - [ -0.0000068200000000, 0.0000039300000000, 0.0001359400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001361400000000 ] - [ 0.0000000000000000, -0.0000078700000000, 0.0001359400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0745106200000000 ] - [ 0.0000000000000000, -0.0036116800000000, -0.0064104700000000 ] - [ 0.0031278100000000, 0.0018058400000000, -0.0064104700000000 ] - [ -0.0031278100000000, 0.0018058400000000, -0.0064104700000000 ] - [ 0.0000000000000000, -0.0000003800000000, 0.0002529200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002522100000000 ] - [ -0.0000003300000000, 0.0000001900000000, 0.0002529200000000 ] - [ 0.0000003300000000, 0.0000001900000000, 0.0002529200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000399700000000 ] - [ 0.0000000000000000, -0.0001893200000000, -0.0000316300000000 ] - [ 0.0001639500000000, 0.0000946600000000, -0.0000316300000000 ] - [ -0.0001639500000000, 0.0000946600000000, -0.0000316300000000 ] - [ 0.0000000000000000, 0.0000283000000000, 0.0007023400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006928500000000 ] - [ 0.0000245100000000, -0.0000141500000000, 0.0007023400000000 ] - [ -0.0000245100000000, -0.0000141500000000, 0.0007023400000000 ] - [ 0.0000001300000000, 0.0000000700000000, 0.0005838600000000 ] - [ -0.0000001300000000, 0.0000000700000000, 0.0005838600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005809400000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0005838600000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0004923000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004926300000000 ] - [ -0.0000001300000000, 0.0000000700000000, 0.0004923000000000 ] - [ 0.0000001300000000, 0.0000000700000000, 0.0004923000000000 ] - [ -0.0004977500000000, -0.0002873700000000, 0.0004706600000000 ] - [ 0.0004977500000000, -0.0002873700000000, 0.0004706600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001106300000000 ] - [ 0.0000000000000000, 0.0005747500000000, 0.0004706600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003348000000000 ] - [ 0.0000000000000000, 0.0000016900000000, 0.0003313000000000 ] - [ -0.0000014600000000, -0.0000008400000000, 0.0003313000000000 ] - [ 0.0000014600000000, -0.0000008400000000, 0.0003313000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011121800000000 ] - [ 0.0000000000000000, 0.0000644100000000, 0.0000780000000000 ] - [ -0.0000557800000000, -0.0000322100000000, 0.0000780000000000 ] - [ 0.0000557800000000, -0.0000322100000000, 0.0000780000000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0001864700000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0001864700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001873100000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0001864700000000 ] - [ 0.0000000000000000, -0.0000330500000000, 0.0005596200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004498300000000 ] - [ -0.0000286200000000, 0.0000165200000000, 0.0005596200000000 ] - [ 0.0000286200000000, 0.0000165200000000, 0.0005596200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005756000000000 ] - [ 0.0000000000000000, -0.0000058100000000, 0.0005706800000000 ] - [ 0.0000050300000000, 0.0000029000000000, 0.0005706800000000 ] - [ -0.0000050300000000, 0.0000029000000000, 0.0005706800000000 ] - [ 0.0018113600000000, 0.0010457900000000, 0.0005378100000000 ] - [ -0.0018113600000000, 0.0010457900000000, 0.0005378100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012408400000000 ] - [ 0.0000000000000000, -0.0020915800000000, 0.0005378100000000 ] - [ 0.0000676900000000, 0.0000390800000000, 0.0001155100000000 ] - [ -0.0000676900000000, 0.0000390800000000, 0.0001155100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004242800000000 ] - [ 0.0000000000000000, -0.0000781600000000, 0.0001155100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006301100000000 ] - [ 0.0000000000000000, 0.0000355700000000, -0.0007024200000000 ] - [ -0.0000308000000000, -0.0000177800000000, -0.0007024200000000 ] - [ 0.0000308000000000, -0.0000177800000000, -0.0007024200000000 ] - [ 0.0000000000000000, -0.0000029200000000, -0.0001923600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002148900000000 ] - [ -0.0000025300000000, 0.0000014600000000, -0.0001923600000000 ] - [ 0.0000025300000000, 0.0000014600000000, -0.0001923600000000 ] - [ 0.0000000000000000, 0.0000012600000000, -0.0003654200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003636700000000 ] - [ 0.0000010900000000, -0.0000006300000000, -0.0003654200000000 ] - [ -0.0000010900000000, -0.0000006300000000, -0.0003654200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0462531800000000 ] - [ 0.0000000000000000, 0.0000817600000000, 0.0028427900000000 ] - [ -0.0000708100000000, -0.0000408800000000, 0.0028427900000000 ] - [ 0.0000708100000000, -0.0000408800000000, 0.0028427900000000 ] - [ 0.0000000000000000, -0.0000005400000000, -0.0001509100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001517700000000 ] - [ -0.0000004700000000, 0.0000002700000000, -0.0001509100000000 ] - [ 0.0000004700000000, 0.0000002700000000, -0.0001509100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004701400000000 ] - [ 0.0000000000000000, -0.0000855400000000, 0.0008522300000000 ] - [ 0.0000740800000000, 0.0000427700000000, 0.0008522300000000 ] - [ -0.0000740800000000, 0.0000427700000000, 0.0008522300000000 ] - [ 0.0000000000000000, -0.0000988900000000, -0.0002967300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000749500000000 ] - [ -0.0000856400000000, 0.0000494500000000, -0.0002967300000000 ] - [ 0.0000856400000000, 0.0000494500000000, -0.0002967300000000 ] - [ 0.0000014000000000, 0.0000008100000000, -0.0003007900000000 ] - [ -0.0000014000000000, 0.0000008100000000, -0.0003007900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002932600000000 ] - [ 0.0000000000000000, -0.0000016100000000, -0.0003007900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000488300000000 ] - [ 0.0000000000000000, -0.0000006400000000, -0.0000494800000000 ] - [ 0.0000005500000000, 0.0000003200000000, -0.0000494800000000 ] - [ -0.0000005500000000, 0.0000003200000000, -0.0000494800000000 ] - [ -0.0000013100000000, -0.0000007600000000, -0.0003169300000000 ] - [ 0.0000013100000000, -0.0000007600000000, -0.0003169300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003112200000000 ] - [ 0.0000000000000000, 0.0000015100000000, -0.0003169300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000099800000000 ] - [ 0.0000000000000000, -0.0000181000000000, -0.0000333000000000 ] - [ 0.0000156700000000, 0.0000090500000000, -0.0000333000000000 ] - [ -0.0000156700000000, 0.0000090500000000, -0.0000333000000000 ] - [ 0.0000008800000000, 0.0000005100000000, -0.0005126500000000 ] - [ -0.0000008800000000, 0.0000005100000000, -0.0005126500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005116500000000 ] - [ 0.0000000000000000, -0.0000010100000000, -0.0005126500000000 ] - [ 0.0129049600000000, 0.0074506800000000, 0.0095021900000000 ] - [ -0.0129049600000000, 0.0074506800000000, 0.0095021900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020584400000000 ] - [ 0.0000000000000000, -0.0149013700000000, 0.0095021900000000 ] - [ 0.0000000000000000, 0.0012363600000000, -0.0011985400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001374800000000 ] - [ 0.0010707200000000, -0.0006181800000000, -0.0011985400000000 ] - [ -0.0010707200000000, -0.0006181800000000, -0.0011985400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000561300000000 ] - [ 0.0000000000000000, 0.0000004100000000, -0.0000564600000000 ] - [ -0.0000003500000000, -0.0000002000000000, -0.0000564600000000 ] - [ 0.0000003500000000, -0.0000002000000000, -0.0000564600000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004755200000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0004721700000000 ] - [ -0.0000001500000000, -0.0000000900000000, -0.0004721700000000 ] - [ 0.0000001500000000, -0.0000000900000000, -0.0004721700000000 ] - [ 0.0000000000000000, 0.0071214000000000, -0.0020410500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002188100000000 ] - [ 0.0061673200000000, -0.0035607000000000, -0.0020410500000000 ] - [ -0.0061673200000000, -0.0035607000000000, -0.0020410500000000 ] - [ -0.0000056000000000, -0.0000032300000000, -0.0007997900000000 ] - [ 0.0000056000000000, -0.0000032300000000, -0.0007997900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007993200000000 ] - [ 0.0000000000000000, 0.0000064700000000, -0.0007997900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0766778700000000 ] - [ 0.0000000000000000, 0.0036000600000000, 0.0057735600000000 ] - [ -0.0031177400000000, -0.0018000300000000, 0.0057735600000000 ] - [ 0.0031177400000000, -0.0018000300000000, 0.0057735600000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0006819000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006812600000000 ] - [ 0.0000000800000000, -0.0000000400000000, -0.0006819000000000 ] - [ -0.0000000800000000, -0.0000000400000000, -0.0006819000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009690700000000 ] - [ 0.0000000000000000, 0.0001877500000000, -0.0009774000000000 ] - [ -0.0001625900000000, -0.0000938700000000, -0.0009774000000000 ] - [ 0.0001625900000000, -0.0000938700000000, -0.0009774000000000 ] - [ 0.0000000000000000, -0.0000269100000000, -0.0002388300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002306600000000 ] - [ -0.0000233000000000, 0.0000134500000000, -0.0002388300000000 ] - [ 0.0000233000000000, 0.0000134500000000, -0.0002388300000000 ] - [ -0.0000002100000000, -0.0000001200000000, -0.0003540500000000 ] - [ 0.0000002100000000, -0.0000001200000000, -0.0003540500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003512300000000 ] - [ 0.0000000000000000, 0.0000002400000000, -0.0003540500000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0004427500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004430900000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0004427500000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0004427500000000 ] - [ 0.0004955500000000, 0.0002861100000000, -0.0007068300000000 ] - [ -0.0004955500000000, 0.0002861100000000, -0.0007068300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003498900000000 ] - [ 0.0000000000000000, -0.0005722200000000, -0.0007068300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006053700000000 ] - [ 0.0000000000000000, -0.0000009300000000, -0.0006030900000000 ] - [ 0.0000008100000000, 0.0000004700000000, -0.0006030900000000 ] - [ -0.0000008100000000, 0.0000004700000000, -0.0006030900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014575100000000 ] - [ 0.0000000000000000, -0.0000635700000000, -0.0004460700000000 ] - [ 0.0000550600000000, 0.0000317900000000, -0.0004460700000000 ] - [ -0.0000550600000000, 0.0000317900000000, -0.0004460700000000 ] - [ 0.0000002900000000, 0.0000001700000000, -0.0007477000000000 ] - [ -0.0000002900000000, 0.0000001700000000, -0.0007477000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007481200000000 ] - [ 0.0000000000000000, -0.0000003300000000, -0.0007477000000000 ] - [ 0.0000000000000000, 0.0000325700000000, -0.0004392900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003308200000000 ] - [ 0.0000282100000000, -0.0000162900000000, -0.0004392900000000 ] - [ -0.0000282100000000, -0.0000162900000000, -0.0004392900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003718200000000 ] - [ 0.0000000000000000, 0.0000057500000000, -0.0003717000000000 ] - [ -0.0000049800000000, -0.0000028700000000, -0.0003717000000000 ] - [ 0.0000049800000000, -0.0000028700000000, -0.0003717000000000 ] - [ -0.0017802600000000, -0.0010278300000000, -0.0020089300000000 ] - [ 0.0017802600000000, -0.0010278300000000, -0.0020089300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002396900000000 ] - [ 0.0000000000000000, 0.0020556700000000, -0.0020089300000000 ] - [ -0.0000675500000000, -0.0000390000000000, 0.0008021500000000 ] - [ 0.0000675500000000, -0.0000390000000000, 0.0008021500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013381000000000 ] - [ 0.0000000000000000, 0.0000780000000000, 0.0008021500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002101100000000 ] - [ 0.0000000000000000, -0.0000369200000000, 0.0002838100000000 ] - [ 0.0000319700000000, 0.0000184600000000, 0.0002838100000000 ] - [ -0.0000319700000000, 0.0000184600000000, 0.0002838100000000 ] - [ 0.0000000000000000, 0.0000029300000000, 0.0007441000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007647800000000 ] - [ 0.0000025300000000, -0.0000014600000000, 0.0007441000000000 ] - [ -0.0000025300000000, -0.0000014600000000, 0.0007441000000000 ] - [ 0.0000000000000000, -0.0000016000000000, 0.0005809800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005786700000000 ] - [ -0.0000013800000000, 0.0000008000000000, 0.0005809800000000 ] - [ 0.0000013800000000, 0.0000008000000000, 0.0005809800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0483072900000000 ] - [ 0.0000000000000000, -0.0000767500000000, -0.0022805200000000 ] - [ 0.0000664700000000, 0.0000383800000000, -0.0022805200000000 ] - [ -0.0000664700000000, 0.0000383800000000, -0.0022805200000000 ] - [ 0.0000000000000000, 0.0000010800000000, 0.0007952400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007966400000000 ] - [ 0.0000009300000000, -0.0000005400000000, 0.0007952400000000 ] - [ -0.0000009300000000, -0.0000005400000000, 0.0007952400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015607900000000 ] - [ 0.0000000000000000, 0.0000851700000000, 0.0002434900000000 ] - [ -0.0000737600000000, -0.0000425800000000, 0.0002434900000000 ] - [ 0.0000737600000000, -0.0000425800000000, 0.0002434900000000 ] - [ 0.0000000000000000, 0.0001004800000000, 0.0007912200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005728900000000 ] - [ 0.0000870200000000, -0.0000502400000000, 0.0007912200000000 ] - [ -0.0000870200000000, -0.0000502400000000, 0.0007912200000000 ] - [ -0.0000014000000000, -0.0000008100000000, 0.0006493000000000 ] - [ 0.0000014000000000, -0.0000008100000000, 0.0006493000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006425100000000 ] - [ 0.0000000000000000, 0.0000016200000000, 0.0006493000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008969000000000 ] - [ 0.0000000000000000, 0.0000012900000000, 0.0008967800000000 ] - [ -0.0000011200000000, -0.0000006500000000, 0.0008967800000000 ] - [ 0.0000011200000000, -0.0000006500000000, 0.0008967800000000 ] - [ 0.0000017000000000, 0.0000009800000000, 0.0006287000000000 ] - [ -0.0000017000000000, 0.0000009800000000, 0.0006287000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006235000000000 ] - [ 0.0000000000000000, -0.0000019600000000, 0.0006287000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009133400000000 ] - [ 0.0000000000000000, 0.0000205100000000, 0.0009344600000000 ] - [ -0.0000177600000000, -0.0000102500000000, 0.0009344600000000 ] - [ 0.0000177600000000, -0.0000102500000000, 0.0009344600000000 ] - [ -0.0000011800000000, -0.0000006800000000, 0.0004349900000000 ] - [ 0.0000011800000000, -0.0000006800000000, 0.0004349900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004339000000000 ] - [ 0.0000000000000000, 0.0000013600000000, 0.0004349900000000 ] - [ -0.0128312600000000, -0.0074081300000000, -0.0102603800000000 ] - [ 0.0128312600000000, -0.0074081300000000, -0.0102603800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027279600000000 ] - [ 0.0000000000000000, 0.0148162600000000, -0.0102603800000000 ] - [ 0.0000000000000000, -0.0012302900000000, 0.0003947800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009333300000000 ] - [ -0.0010654700000000, 0.0006151500000000, 0.0003947800000000 ] - [ 0.0010654700000000, 0.0006151500000000, 0.0003947800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008863400000000 ] - [ 0.0000000000000000, -0.0000009100000000, 0.0008878200000000 ] - [ 0.0000007900000000, 0.0000004600000000, 0.0008878200000000 ] - [ -0.0000007900000000, 0.0000004600000000, 0.0008878200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003776800000000, 0.0000069600000000, -0.0000069900000000 ] - [ -0.0005128000000000, 0.0000065000000000, -0.0000070800000000 ] - [ -0.0000139200000000, 0.0002334000000000, -0.0000823000000000 ] - [ -0.0000147200000000, -0.0002192200000000, 0.0000679800000000 ] - [ -0.0000120100000000, 0.0000070400000000, -0.0005593700000000 ] - [ -0.0000101400000000, 0.0000073600000000, -0.0005594000000000 ] - [ -0.0000109600000000, 0.0000067300000000, -0.0005607000000000 ] - [ -0.0000105000000000, 0.0000073900000000, -0.0005584800000000 ] - [ -0.0000148800000000, 0.0002335200000000, 0.0001647500000000 ] - [ -0.0000146000000000, -0.0002188200000000, -0.0008287100000000 ] - [ 0.0003769300000000, 0.0000073100000000, -0.0003312700000000 ] - [ -0.0005130200000000, 0.0000078900000000, -0.0003343900000000 ] - [ -0.0000106100000000, 0.0000078500000000, -0.0003230400000000 ] - [ -0.0000106600000000, 0.0000080300000000, -0.0003229100000000 ] - [ -0.0000105400000000, 0.0000074400000000, -0.0003232700000000 ] - [ -0.0000102500000000, 0.0000076800000000, -0.0003223700000000 ] - [ -0.0718250600000000, -0.0010362100000000, -0.0009061400000000 ] - [ 0.0113388200000000, 0.0000452200000000, -0.0002115900000000 ] - [ -0.0006138600000000, -0.0068892600000000, 0.0029620500000000 ] - [ -0.0005982900000000, 0.0068837400000000, -0.0033971300000000 ] - [ 0.0000026500000000, 0.0000070300000000, -0.0005065000000000 ] - [ -0.0000247300000000, 0.0000075100000000, -0.0005063500000000 ] - [ -0.0000108200000000, 0.0000150700000000, -0.0004831700000000 ] - [ -0.0000100600000000, -0.0000000400000000, -0.0005305400000000 ] - [ 0.0000299800000000, 0.0000074300000000, 0.0002302000000000 ] - [ -0.0000514100000000, 0.0000076300000000, 0.0002298100000000 ] - [ -0.0000146400000000, 0.0000281300000000, 0.0003933900000000 ] - [ -0.0000144100000000, -0.0000144900000000, 0.0000662200000000 ] - [ -0.0000100700000000, 0.0000148900000000, 0.0001127000000000 ] - [ -0.0000106000000000, -0.0000005200000000, 0.0001133700000000 ] - [ 0.0000030400000000, 0.0000076900000000, 0.0001132900000000 ] - [ -0.0000249700000000, 0.0000074100000000, 0.0001130400000000 ] - [ 0.0000306400000000, 0.0000070100000000, 0.0000237000000000 ] - [ -0.0000515800000000, 0.0000070900000000, 0.0000235500000000 ] - [ -0.0000142400000000, 0.0000286800000000, 0.0000379500000000 ] - [ -0.0000141200000000, -0.0000145100000000, 0.0000093400000000 ] - [ -0.0000108100000000, 0.0000061100000000, -0.0001256700000000 ] - [ -0.0000110600000000, 0.0000082600000000, -0.0001135000000000 ] - [ -0.0000128100000000, 0.0000077600000000, -0.0001190000000000 ] - [ -0.0000092400000000, 0.0000075600000000, -0.0001191100000000 ] - [ -0.0001579700000000, 0.0000062700000000, -0.0001408000000000 ] - [ 0.0005443900000000, 0.0000077600000000, -0.0001336100000000 ] - [ -0.0003094200000000, 0.0000907700000000, -0.0063073800000000 ] - [ -0.0002983300000000, -0.0000777400000000, 0.0060389300000000 ] - [ 0.0000200300000000, -0.0000105000000000, -0.0001851000000000 ] - [ 0.0000189200000000, -0.0000105000000000, -0.0001851400000000 ] - [ 0.0000196700000000, -0.0000099400000000, -0.0001849500000000 ] - [ 0.0000197000000000, -0.0000102100000000, -0.0001855500000000 ] - [ -0.0003067900000000, 0.0000883300000000, -0.0017612100000000 ] - [ -0.0003016000000000, -0.0000810200000000, 0.0011903200000000 ] - [ -0.0001575100000000, 0.0000046300000000, -0.0002788800000000 ] - [ 0.0005435700000000, 0.0000097600000000, -0.0002815500000000 ] - [ -0.0000110300000000, 0.0000068400000000, 0.0000609300000000 ] - [ -0.0000097300000000, 0.0000071800000000, 0.0000610300000000 ] - [ -0.0000103100000000, 0.0000068900000000, 0.0000604400000000 ] - [ -0.0000095600000000, 0.0000072600000000, 0.0000607000000000 ] - [ -0.0000126600000000, 0.0000063900000000, 0.0000960500000000 ] - [ -0.0000084300000000, 0.0000068000000000, 0.0000964400000000 ] - [ -0.0000107500000000, 0.0000050100000000, 0.0000961400000000 ] - [ -0.0000101600000000, 0.0000075000000000, 0.0000963200000000 ] - [ 0.0000198000000000, -0.0000103900000000, -0.0007349800000000 ] - [ 0.0000198100000000, -0.0000106300000000, -0.0007355700000000 ] - [ 0.0000200600000000, -0.0000102500000000, -0.0007350700000000 ] - [ 0.0000192300000000, -0.0000102000000000, -0.0007350000000000 ] - [ 0.0000066900000000, -0.0000052100000000, 0.0004762200000000 ] - [ 0.0000123000000000, -0.0000011500000000, 0.0004442100000000 ] - [ 0.0000058700000000, -0.0000091300000000, 0.0004579100000000 ] - [ 0.0000144500000000, -0.0000060300000000, 0.0004559800000000 ] - [ 0.0000359400000000, -0.0000053300000000, -0.0002070900000000 ] - [ -0.0000219700000000, -0.0000042800000000, -0.0002100000000000 ] - [ 0.0000088700000000, 0.0000092300000000, -0.0002649300000000 ] - [ 0.0000108400000000, -0.0000207600000000, -0.0001485400000000 ] - [ 0.0000448100000000, -0.0000047200000000, 0.0002736300000000 ] - [ -0.0000234400000000, -0.0000075200000000, 0.0002767500000000 ] - [ -0.0000169900000000, -0.0000026000000000, -0.0001769300000000 ] - [ -0.0000218400000000, -0.0000070600000000, 0.0007274500000000 ] - [ 0.0029873400000000, -0.0000097600000000, 0.0002424600000000 ] - [ -0.0011777500000000, -0.0000050900000000, 0.0001079200000000 ] - [ 0.0000358100000000, 0.0006925900000000, -0.0005975300000000 ] - [ 0.0000339500000000, -0.0007076200000000, 0.0008081600000000 ] - [ 0.0000088600000000, -0.0000043200000000, 0.0002778500000000 ] - [ 0.0000112300000000, -0.0000053900000000, 0.0002783800000000 ] - [ 0.0000111200000000, -0.0000062200000000, 0.0002795000000000 ] - [ 0.0000093800000000, -0.0000048100000000, 0.0002772100000000 ] - [ 0.0000040300000000, -0.0000041200000000, 0.0003229000000000 ] - [ 0.0000157100000000, -0.0000041500000000, 0.0003248100000000 ] - [ 0.0000127900000000, -0.0000087400000000, 0.0003430000000000 ] - [ 0.0000125600000000, -0.0000052000000000, 0.0003006500000000 ] - [ -0.0000014200000000, 0.0000040000000000, 0.0005441400000000 ] - [ -0.0000014500000000, 0.0000023200000000, 0.0005456500000000 ] - [ 0.0000001700000000, -0.0000014100000000, 0.0005470600000000 ] - [ -0.0000029000000000, -0.0000011900000000, 0.0005471100000000 ] - [ -0.0000018800000000, 0.0000037700000000, 0.0002463900000000 ] - [ -0.0000011600000000, 0.0000015000000000, 0.0002475500000000 ] - [ 0.0000007900000000, 0.0000002900000000, 0.0002436300000000 ] - [ -0.0000030800000000, -0.0000000100000000, 0.0002460500000000 ] - [ 0.0000079400000000, -0.0000071900000000, 0.0001770700000000 ] - [ 0.0000122400000000, -0.0000049600000000, 0.0001706100000000 ] - [ 0.0000082600000000, -0.0000058300000000, 0.0001764500000000 ] - [ 0.0000124400000000, -0.0000031100000000, 0.0001755000000000 ] - [ -0.0000606900000000, -0.0000049800000000, 0.0004258500000000 ] - [ 0.0001276200000000, -0.0000030600000000, 0.0004237400000000 ] - [ 0.0000056400000000, -0.0000463000000000, 0.0004810400000000 ] - [ 0.0000091000000000, 0.0000324400000000, 0.0003687300000000 ] - [ 0.0000044600000000, 0.0003974200000000, -0.0007713600000000 ] - [ 0.0000033400000000, -0.0004091000000000, 0.0010813400000000 ] - [ 0.0007025500000000, -0.0000041800000000, 0.0001531300000000 ] - [ -0.0015368700000000, -0.0000033400000000, 0.0001599600000000 ] - [ 0.0000083600000000, -0.0000041000000000, 0.0004518300000000 ] - [ 0.0000104900000000, -0.0000019600000000, 0.0004481700000000 ] - [ 0.0000077900000000, -0.0000087100000000, 0.0004469900000000 ] - [ 0.0000112200000000, -0.0000074100000000, 0.0004493600000000 ] - [ 0.0002852200000000, -0.0001604200000000, -0.0007542800000000 ] - [ 0.0002850800000000, 0.0001511000000000, 0.0006786300000000 ] - [ 0.0000153700000000, -0.0000055100000000, -0.0000401400000000 ] - [ -0.0000794100000000, -0.0000057700000000, -0.0000376200000000 ] - [ 0.0000099700000000, -0.0000049400000000, -0.0003351600000000 ] - [ 0.0000101700000000, -0.0000047900000000, -0.0003347300000000 ] - [ 0.0000098400000000, -0.0000059600000000, -0.0003364300000000 ] - [ 0.0000100900000000, -0.0000057800000000, -0.0003385900000000 ] - [ 0.0000073400000000, -0.0000071400000000, -0.0003981200000000 ] - [ 0.0000129900000000, -0.0000078700000000, -0.0003990400000000 ] - [ 0.0000111500000000, -0.0000051200000000, -0.0003957200000000 ] - [ 0.0000097700000000, -0.0000022300000000, -0.0004011100000000 ] - [ 0.0015792900000000, 0.0001296200000000, 0.0003705500000000 ] - [ -0.0004642800000000, -0.0000061400000000, 0.0004172200000000 ] - [ 0.0292084900000000, -0.0158819800000000, -0.0106553000000000 ] - [ 0.0304571800000000, 0.0167492100000000, 0.0121090300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0005758100000000, 0.0005832400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002246900000000 ] - [ 0.0004986700000000, -0.0002879100000000, 0.0005832400000000 ] - [ -0.0004986700000000, -0.0002879100000000, 0.0005832400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000979500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001025000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001025000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001025000000000 ] - [ -0.0000738500000000, 0.0000426400000000, 0.0002494400000000 ] - [ 0.0000738500000000, 0.0000426400000000, 0.0002494400000000 ] - [ 0.0000000000000000, -0.0000852800000000, 0.0002494400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001082700000000 ] - [ 0.0000000000000000, -0.0000016300000000, 0.0001416600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001415000000000 ] - [ -0.0000014100000000, 0.0000008100000000, 0.0001416600000000 ] - [ 0.0000014100000000, 0.0000008100000000, 0.0001416600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0742492000000000 ] - [ 0.0000000000000000, -0.0036767700000000, -0.0063141600000000 ] - [ 0.0031841700000000, 0.0018383800000000, -0.0063141600000000 ] - [ -0.0031841700000000, 0.0018383800000000, -0.0063141600000000 ] - [ 0.0000000000000000, -0.0000011300000000, -0.0000346700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000446300000000 ] - [ -0.0000009800000000, 0.0000005700000000, -0.0000346700000000 ] - [ 0.0000009800000000, 0.0000005700000000, -0.0000346700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007067000000000 ] - [ 0.0000000000000000, -0.0000173600000000, 0.0007077600000000 ] - [ 0.0000150300000000, 0.0000086800000000, 0.0007077600000000 ] - [ -0.0000150300000000, 0.0000086800000000, 0.0007077600000000 ] - [ 0.0000230700000000, -0.0000133200000000, 0.0005860000000000 ] - [ -0.0000230700000000, -0.0000133200000000, 0.0005860000000000 ] - [ 0.0000000000000000, 0.0000266400000000, 0.0005860000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005746100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004949900000000 ] - [ 0.0000000000000000, -0.0001878800000000, 0.0004960700000000 ] - [ 0.0001627100000000, 0.0000939400000000, 0.0004960700000000 ] - [ -0.0001627100000000, 0.0000939400000000, 0.0004960700000000 ] - [ -0.0000010200000000, 0.0000005900000000, 0.0003390700000000 ] - [ 0.0000010200000000, 0.0000005900000000, 0.0003390700000000 ] - [ 0.0000000000000000, -0.0000011700000000, 0.0003390700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003391700000000 ] - [ 0.0000000000000000, -0.0017131100000000, 0.0013260500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009337900000000 ] - [ -0.0014836000000000, 0.0008565600000000, 0.0013260500000000 ] - [ 0.0014836000000000, 0.0008565600000000, 0.0013260500000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0002845300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002841200000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0002845300000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0002845300000000 ] - [ -0.0061727700000000, 0.0035638500000000, 0.0011657400000000 ] - [ 0.0061727700000000, 0.0035638500000000, 0.0011657400000000 ] - [ 0.0000000000000000, -0.0071277000000000, 0.0011657400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010791000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005274700000000 ] - [ 0.0000000000000000, 0.0000015600000000, 0.0005198100000000 ] - [ -0.0000013500000000, -0.0000007800000000, 0.0005198100000000 ] - [ 0.0000013500000000, -0.0000007800000000, 0.0005198100000000 ] - [ 0.0000000000000000, -0.0000083600000000, 0.0005693700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005681700000000 ] - [ -0.0000072400000000, 0.0000041800000000, 0.0005693700000000 ] - [ 0.0000072400000000, 0.0000041800000000, 0.0005693700000000 ] - [ -0.0000007900000000, 0.0000004500000000, -0.0002798900000000 ] - [ 0.0000007900000000, 0.0000004500000000, -0.0002798900000000 ] - [ 0.0000000000000000, -0.0000009100000000, -0.0002798900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002801700000000 ] - [ -0.0000079200000000, 0.0000045700000000, -0.0000077700000000 ] - [ 0.0000079200000000, 0.0000045700000000, -0.0000077700000000 ] - [ 0.0000000000000000, -0.0000091500000000, -0.0000077700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000174700000000 ] - [ 0.0000000000000000, -0.0000120800000000, -0.0006694000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006547600000000 ] - [ -0.0000104600000000, 0.0000060400000000, -0.0006694000000000 ] - [ 0.0000104600000000, 0.0000060400000000, -0.0006694000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001659300000000 ] - [ 0.0000000000000000, -0.0000607600000000, -0.0002105500000000 ] - [ 0.0000526200000000, 0.0000303800000000, -0.0002105500000000 ] - [ -0.0000526200000000, 0.0000303800000000, -0.0002105500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0458322000000000 ] - [ 0.0000000000000000, 0.0000887300000000, 0.0026860900000000 ] - [ -0.0000768400000000, -0.0000443600000000, 0.0026860900000000 ] - [ 0.0000768400000000, -0.0000443600000000, 0.0026860900000000 ] - [ 0.0000000000000000, -0.0000054400000000, -0.0001694400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001713600000000 ] - [ -0.0000047100000000, 0.0000027200000000, -0.0001694400000000 ] - [ 0.0000047100000000, 0.0000027200000000, -0.0001694400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000764900000000 ] - [ 0.0000000000000000, 0.0000443900000000, -0.0001578700000000 ] - [ -0.0000384500000000, -0.0000222000000000, -0.0001578700000000 ] - [ 0.0000384500000000, -0.0000222000000000, -0.0001578700000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0000876100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000891100000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0000876100000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0000876100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002350700000000 ] - [ 0.0000000000000000, -0.0000025000000000, -0.0002302400000000 ] - [ 0.0000021600000000, 0.0000012500000000, -0.0002302400000000 ] - [ -0.0000021600000000, 0.0000012500000000, -0.0002302400000000 ] - [ -0.0000102000000000, 0.0000058900000000, -0.0002850400000000 ] - [ 0.0000102000000000, 0.0000058900000000, -0.0002850400000000 ] - [ 0.0000000000000000, -0.0000117800000000, -0.0002850400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003003900000000 ] - [ 0.0000000000000000, -0.0000738800000000, 0.0000995300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004463300000000 ] - [ -0.0000639900000000, 0.0000369400000000, 0.0000995300000000 ] - [ 0.0000639900000000, 0.0000369400000000, 0.0000995300000000 ] - [ -0.0002219600000000, 0.0001281500000000, -0.0002186100000000 ] - [ 0.0002219600000000, 0.0001281500000000, -0.0002186100000000 ] - [ 0.0000000000000000, -0.0002563000000000, -0.0002186100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006929100000000 ] - [ 0.0000000000000000, -0.0000053400000000, -0.0000308100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000373300000000 ] - [ -0.0000046200000000, 0.0000026700000000, -0.0000308100000000 ] - [ 0.0000046200000000, 0.0000026700000000, -0.0000308100000000 ] - [ 0.0010677500000000, -0.0006164700000000, -0.0008246700000000 ] - [ -0.0010677500000000, -0.0006164700000000, -0.0008246700000000 ] - [ 0.0000000000000000, 0.0012329400000000, -0.0008246700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005117800000000 ] - [ 0.0000003000000000, -0.0000001700000000, -0.0008053300000000 ] - [ -0.0000003000000000, -0.0000001700000000, -0.0008053300000000 ] - [ 0.0000000000000000, 0.0000003500000000, -0.0008053300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008048500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008743900000000 ] - [ 0.0000000000000000, -0.0000069200000000, -0.0008677200000000 ] - [ 0.0000059900000000, 0.0000034600000000, -0.0008677200000000 ] - [ -0.0000059900000000, 0.0000034600000000, -0.0008677200000000 ] - [ 0.0000000000000000, -0.0147053800000000, 0.0102764500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028608500000000 ] - [ -0.0127352300000000, 0.0073526900000000, 0.0102764500000000 ] - [ 0.0127352300000000, 0.0073526900000000, 0.0102764500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0005727600000000, -0.0005850100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002268100000000 ] - [ -0.0004960200000000, 0.0002863800000000, -0.0005850100000000 ] - [ 0.0004960200000000, 0.0002863800000000, -0.0005850100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010241100000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0010211700000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0010211700000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0010211700000000 ] - [ 0.0000753100000000, -0.0000434800000000, -0.0009138800000000 ] - [ -0.0000753100000000, -0.0000434800000000, -0.0009138800000000 ] - [ 0.0000000000000000, 0.0000869600000000, -0.0009138800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005565400000000 ] - [ 0.0000000000000000, -0.0000009500000000, -0.0007872700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007866400000000 ] - [ -0.0000008200000000, 0.0000004700000000, -0.0007872700000000 ] - [ 0.0000008200000000, 0.0000004700000000, -0.0007872700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0764531800000000 ] - [ 0.0000000000000000, 0.0036628800000000, 0.0058896200000000 ] - [ -0.0031721500000000, -0.0018314400000000, 0.0058896200000000 ] - [ 0.0031721500000000, -0.0018314400000000, 0.0058896200000000 ] - [ 0.0000000000000000, 0.0000008000000000, -0.0009688900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009599500000000 ] - [ 0.0000006900000000, -0.0000004000000000, -0.0009688900000000 ] - [ -0.0000006900000000, -0.0000004000000000, -0.0009688900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002275600000000 ] - [ 0.0000000000000000, 0.0000160600000000, -0.0002338700000000 ] - [ -0.0000139100000000, -0.0000080300000000, -0.0002338700000000 ] - [ 0.0000139100000000, -0.0000080300000000, -0.0002338700000000 ] - [ -0.0000244300000000, 0.0000141000000000, -0.0003494200000000 ] - [ 0.0000244300000000, 0.0000141000000000, -0.0003494200000000 ] - [ 0.0000000000000000, -0.0000282000000000, -0.0003494200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003407600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004391000000000 ] - [ 0.0000000000000000, 0.0001890800000000, -0.0004411700000000 ] - [ -0.0001637500000000, -0.0000945400000000, -0.0004411700000000 ] - [ 0.0001637500000000, -0.0000945400000000, -0.0004411700000000 ] - [ 0.0000002500000000, -0.0000001500000000, -0.0005809400000000 ] - [ -0.0000002500000000, -0.0000001500000000, -0.0005809400000000 ] - [ 0.0000000000000000, 0.0000002900000000, -0.0005809400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005806600000000 ] - [ 0.0000000000000000, 0.0016922700000000, -0.0015945900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006521200000000 ] - [ 0.0014655500000000, -0.0008461400000000, -0.0015945900000000 ] - [ -0.0014655500000000, -0.0008461400000000, -0.0015945900000000 ] - [ 0.0000000000000000, -0.0000004900000000, -0.0006513400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006501900000000 ] - [ -0.0000004200000000, 0.0000002400000000, -0.0006513400000000 ] - [ 0.0000004200000000, 0.0000002400000000, -0.0006513400000000 ] - [ 0.0061750200000000, -0.0035651500000000, -0.0017570700000000 ] - [ -0.0061750200000000, -0.0035651500000000, -0.0017570700000000 ] - [ 0.0000000000000000, 0.0071303000000000, -0.0017570700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005086900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004103600000000 ] - [ 0.0000000000000000, -0.0000017300000000, -0.0004054300000000 ] - [ 0.0000015000000000, 0.0000008600000000, -0.0004054300000000 ] - [ -0.0000015000000000, 0.0000008600000000, -0.0004054300000000 ] - [ 0.0000000000000000, 0.0000073000000000, -0.0003623500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003629000000000 ] - [ 0.0000063200000000, -0.0000036500000000, -0.0003623500000000 ] - [ -0.0000063200000000, -0.0000036500000000, -0.0003623500000000 ] - [ -0.0000003100000000, 0.0000001800000000, -0.0011997700000000 ] - [ 0.0000003100000000, 0.0000001800000000, -0.0011997700000000 ] - [ 0.0000000000000000, -0.0000003600000000, -0.0011997700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012006800000000 ] - [ -0.0000016700000000, 0.0000009600000000, 0.0009210500000000 ] - [ 0.0000016700000000, 0.0000009600000000, 0.0009210500000000 ] - [ 0.0000000000000000, -0.0000019300000000, 0.0009210500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009169500000000 ] - [ 0.0000000000000000, 0.0000015200000000, 0.0002679100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002391500000000 ] - [ 0.0000013200000000, -0.0000007600000000, 0.0002679100000000 ] - [ -0.0000013200000000, -0.0000007600000000, 0.0002679100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007055200000000 ] - [ 0.0000000000000000, 0.0000430500000000, 0.0007678200000000 ] - [ -0.0000372800000000, -0.0000215200000000, 0.0007678200000000 ] - [ 0.0000372800000000, -0.0000215200000000, 0.0007678200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0482196000000000 ] - [ 0.0000000000000000, -0.0000822300000000, -0.0024690200000000 ] - [ 0.0000712100000000, 0.0000411100000000, -0.0024690200000000 ] - [ -0.0000712100000000, 0.0000411100000000, -0.0024690200000000 ] - [ 0.0000000000000000, -0.0000007200000000, 0.0007454600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007453000000000 ] - [ -0.0000006200000000, 0.0000003600000000, 0.0007454600000000 ] - [ 0.0000006200000000, 0.0000003600000000, 0.0007454600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007344500000000 ] - [ 0.0000000000000000, -0.0000366700000000, 0.0008072000000000 ] - [ 0.0000317600000000, 0.0000183300000000, 0.0008072000000000 ] - [ -0.0000317600000000, 0.0000183300000000, 0.0008072000000000 ] - [ 0.0000000000000000, -0.0000008600000000, 0.0010143300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010137800000000 ] - [ -0.0000007500000000, 0.0000004300000000, 0.0010143300000000 ] - [ 0.0000007500000000, 0.0000004300000000, 0.0010143300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007171500000000 ] - [ 0.0000000000000000, 0.0000002900000000, 0.0007182200000000 ] - [ -0.0000002500000000, -0.0000001400000000, 0.0007182200000000 ] - [ 0.0000002500000000, -0.0000001400000000, 0.0007182200000000 ] - [ 0.0000023400000000, -0.0000013500000000, 0.0006327700000000 ] - [ -0.0000023400000000, -0.0000013500000000, 0.0006327700000000 ] - [ 0.0000000000000000, 0.0000027000000000, 0.0006327700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006534600000000 ] - [ 0.0000000000000000, 0.0000791500000000, 0.0007630800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013002300000000 ] - [ 0.0000685500000000, -0.0000395700000000, 0.0007630800000000 ] - [ -0.0000685500000000, -0.0000395700000000, 0.0007630800000000 ] - [ 0.0002249900000000, -0.0001299000000000, 0.0005329800000000 ] - [ -0.0002249900000000, -0.0001299000000000, 0.0005329800000000 ] - [ 0.0000000000000000, 0.0002597900000000, 0.0005329800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003854000000000 ] - [ 0.0000000000000000, -0.0000024500000000, 0.0009170300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009110900000000 ] - [ -0.0000021300000000, 0.0000012300000000, 0.0009170300000000 ] - [ 0.0000021300000000, 0.0000012300000000, 0.0009170300000000 ] - [ -0.0010678800000000, 0.0006165400000000, 0.0007510300000000 ] - [ 0.0010678800000000, 0.0006165400000000, 0.0007510300000000 ] - [ 0.0000000000000000, -0.0012330800000000, 0.0007510300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005777100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001386200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001386200000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0001386200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001401000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000570800000000 ] - [ 0.0000000000000000, -0.0000037300000000, 0.0000623700000000 ] - [ 0.0000032300000000, 0.0000018700000000, 0.0000623700000000 ] - [ -0.0000032300000000, 0.0000018700000000, 0.0000623700000000 ] - [ 0.0000000000000000, 0.0146432000000000, -0.0095341800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020216900000000 ] - [ 0.0126813800000000, -0.0073216000000000, -0.0095341800000000 ] - [ -0.0126813800000000, -0.0073216000000000, -0.0095341800000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000117700000000, 0.0000071600000000, -0.0000067400000000 ] - [ -0.0000096300000000, 0.0000076000000000, -0.0000065500000000 ] - [ -0.0000107700000000, 0.0000060200000000, -0.0000070800000000 ] - [ -0.0000099500000000, 0.0000068000000000, -0.0000066800000000 ] - [ 0.0003761800000000, 0.0000070000000000, -0.0005591700000000 ] - [ -0.0005121500000000, 0.0000072100000000, -0.0005622200000000 ] - [ -0.0000144100000000, 0.0002331500000000, -0.0000628300000000 ] - [ -0.0000148600000000, -0.0002183400000000, -0.0010569900000000 ] - [ -0.0000149100000000, -0.0002188200000000, -0.0002580100000000 ] - [ -0.0000143700000000, 0.0002334000000000, -0.0004076400000000 ] - [ -0.0005129700000000, 0.0000072200000000, -0.0003331900000000 ] - [ 0.0003768200000000, 0.0000077200000000, -0.0003326100000000 ] - [ 0.0000301900000000, 0.0000083400000000, -0.0003227900000000 ] - [ -0.0000516100000000, 0.0000081700000000, -0.0003233400000000 ] - [ -0.0000140900000000, 0.0000287500000000, -0.0001601300000000 ] - [ -0.0000146000000000, -0.0000141500000000, -0.0004863800000000 ] - [ 0.0000036500000000, 0.0000069400000000, -0.0002161600000000 ] - [ -0.0000253600000000, 0.0000067200000000, -0.0002159800000000 ] - [ -0.0000098500000000, 0.0000152500000000, -0.0002160500000000 ] - [ -0.0000105800000000, -0.0000006000000000, -0.0002147600000000 ] - [ -0.0718311100000000, -0.0010361200000000, -0.0012481800000000 ] - [ 0.0113387200000000, 0.0000466900000000, -0.0005011900000000 ] - [ -0.0006149500000000, -0.0068895500000000, 0.0026716300000000 ] - [ -0.0005977600000000, 0.0068833800000000, -0.0036884600000000 ] - [ -0.0001577400000000, 0.0000047200000000, 0.0002330000000000 ] - [ 0.0005440300000000, 0.0000101900000000, 0.0002306200000000 ] - [ -0.0003069100000000, 0.0000876600000000, -0.0012489800000000 ] - [ -0.0003012800000000, -0.0000814300000000, 0.0017018900000000 ] - [ -0.0000100200000000, 0.0000071700000000, 0.0001143400000000 ] - [ -0.0000101900000000, 0.0000073600000000, 0.0001142800000000 ] - [ -0.0000105300000000, 0.0000075500000000, 0.0001145100000000 ] - [ -0.0000099400000000, 0.0000075100000000, 0.0001143400000000 ] - [ -0.0000107500000000, 0.0000067800000000, 0.0000245800000000 ] - [ -0.0000101000000000, 0.0000074100000000, 0.0000241000000000 ] - [ -0.0000105900000000, 0.0000068800000000, 0.0000242500000000 ] - [ -0.0000096700000000, 0.0000073800000000, 0.0000238500000000 ] - [ -0.0002990000000000, -0.0000781700000000, 0.0060569400000000 ] - [ -0.0003093700000000, 0.0000913400000000, -0.0062900100000000 ] - [ 0.0005428400000000, 0.0000082000000000, -0.0001142500000000 ] - [ -0.0001574600000000, 0.0000069700000000, -0.0001227300000000 ] - [ 0.0000308700000000, 0.0000071600000000, -0.0001375400000000 ] - [ -0.0000522500000000, 0.0000072000000000, -0.0001379100000000 ] - [ -0.0000145500000000, 0.0000289300000000, -0.0001231900000000 ] - [ -0.0000143600000000, -0.0000147000000000, -0.0001516200000000 ] - [ 0.0000182900000000, -0.0000105400000000, -0.0001863500000000 ] - [ 0.0000216800000000, -0.0000104900000000, -0.0001858800000000 ] - [ 0.0000195000000000, -0.0000114200000000, -0.0001859300000000 ] - [ 0.0000195500000000, -0.0000086600000000, -0.0001862700000000 ] - [ -0.0000106400000000, 0.0000088800000000, -0.0002821400000000 ] - [ -0.0000106000000000, 0.0000065100000000, -0.0002832900000000 ] - [ -0.0000086700000000, 0.0000070800000000, -0.0002822800000000 ] - [ -0.0000125700000000, 0.0000070000000000, -0.0002827400000000 ] - [ -0.0000091700000000, 0.0000066600000000, 0.0000600800000000 ] - [ -0.0000103800000000, 0.0000071900000000, 0.0000601500000000 ] - [ -0.0000106300000000, 0.0000076800000000, 0.0000601300000000 ] - [ -0.0000094300000000, 0.0000067000000000, 0.0000589700000000 ] - [ -0.0000111500000000, 0.0000064400000000, 0.0000966900000000 ] - [ -0.0000101900000000, 0.0000069000000000, 0.0000968900000000 ] - [ -0.0000107000000000, 0.0000060400000000, 0.0000970500000000 ] - [ -0.0000101900000000, 0.0000063200000000, 0.0000961400000000 ] - [ 0.0000197400000000, -0.0000151100000000, -0.0007621300000000 ] - [ 0.0000195000000000, -0.0000055000000000, -0.0007098800000000 ] - [ 0.0000099300000000, -0.0000103300000000, -0.0007357500000000 ] - [ 0.0000276400000000, -0.0000104000000000, -0.0007354200000000 ] - [ 0.0304552600000000, 0.0167572400000000, 0.0121532300000000 ] - [ 0.0292187100000000, -0.0158771400000000, -0.0106080200000000 ] - [ -0.0004672000000000, -0.0000164500000000, 0.0004570400000000 ] - [ 0.0015818100000000, 0.0001262600000000, 0.0004079600000000 ] - [ 0.0029895400000000, -0.0000097600000000, -0.0000684700000000 ] - [ -0.0011808400000000, -0.0000033300000000, -0.0002109500000000 ] - [ 0.0000338500000000, 0.0006938900000000, -0.0009051200000000 ] - [ 0.0000350100000000, -0.0007095600000000, 0.0004990200000000 ] - [ 0.0000161700000000, -0.0000026800000000, 0.0002701200000000 ] - [ -0.0000801200000000, -0.0000123600000000, 0.0002775400000000 ] - [ 0.0002937300000000, -0.0001584300000000, -0.0004401700000000 ] - [ 0.0002779300000000, 0.0001524500000000, 0.0009891300000000 ] - [ 0.0000048700000000, -0.0000065300000000, 0.0001059400000000 ] - [ 0.0000162400000000, -0.0000039900000000, 0.0001057400000000 ] - [ 0.0000080500000000, -0.0000093600000000, 0.0001082700000000 ] - [ 0.0000122900000000, -0.0000030500000000, 0.0000934000000000 ] - [ 0.0000417900000000, -0.0000037100000000, 0.0002833900000000 ] - [ -0.0000211400000000, -0.0000055300000000, 0.0002851000000000 ] - [ -0.0000181800000000, -0.0000049100000000, -0.0001667700000000 ] - [ -0.0000210300000000, -0.0000064400000000, 0.0007371100000000 ] - [ 0.0000116300000000, -0.0000027600000000, 0.0003237800000000 ] - [ 0.0000088200000000, -0.0000025900000000, 0.0003273200000000 ] - [ 0.0000101400000000, -0.0000078100000000, 0.0003179800000000 ] - [ 0.0000102500000000, -0.0000095100000000, 0.0003244400000000 ] - [ -0.0000085700000000, 0.0000025700000000, 0.0005455900000000 ] - [ 0.0000051400000000, 0.0000018100000000, 0.0005461500000000 ] - [ -0.0000002100000000, -0.0000046600000000, 0.0005496700000000 ] - [ -0.0000021200000000, 0.0000040300000000, 0.0005449400000000 ] - [ -0.0000011400000000, 0.0000021800000000, 0.0002478500000000 ] - [ -0.0000014900000000, 0.0000016100000000, 0.0002478900000000 ] - [ -0.0000008200000000, 0.0000016600000000, 0.0002438300000000 ] - [ -0.0000022200000000, 0.0000006300000000, 0.0002495700000000 ] - [ 0.0000073500000000, -0.0000057400000000, 0.0001688400000000 ] - [ 0.0000132300000000, -0.0000071500000000, 0.0001686900000000 ] - [ 0.0000114600000000, -0.0000057400000000, 0.0001732900000000 ] - [ 0.0000087000000000, -0.0000022300000000, 0.0001720100000000 ] - [ 0.0000049300000000, -0.0000038600000000, 0.0004289100000000 ] - [ 0.0000143600000000, -0.0000003800000000, 0.0004255600000000 ] - [ 0.0000072400000000, -0.0000117000000000, 0.0004267200000000 ] - [ 0.0000134300000000, -0.0000063700000000, 0.0004267600000000 ] - [ 0.0000094500000000, 0.0000334500000000, 0.0001007300000000 ] - [ 0.0000054600000000, -0.0000468900000000, 0.0002136800000000 ] - [ 0.0001297000000000, -0.0000024900000000, 0.0001591000000000 ] - [ -0.0000622100000000, -0.0000047700000000, 0.0001511200000000 ] - [ 0.0000080500000000, -0.0000042500000000, 0.0004460700000000 ] - [ 0.0000105300000000, -0.0000024200000000, 0.0004425400000000 ] - [ 0.0000081800000000, -0.0000081200000000, 0.0004420100000000 ] - [ 0.0000110900000000, -0.0000071300000000, 0.0004436000000000 ] - [ 0.0000079300000000, -0.0000040600000000, -0.0000383300000000 ] - [ 0.0000114900000000, -0.0000048800000000, -0.0000357400000000 ] - [ 0.0000101200000000, -0.0000070800000000, -0.0000376300000000 ] - [ 0.0000092400000000, -0.0000052500000000, -0.0000363700000000 ] - [ 0.0000099600000000, -0.0000202100000000, -0.0002691200000000 ] - [ 0.0000097500000000, 0.0000105300000000, -0.0003882800000000 ] - [ -0.0000227700000000, -0.0000061400000000, -0.0003288400000000 ] - [ 0.0000361700000000, -0.0000058400000000, -0.0003312600000000 ] - [ 0.0006963500000000, -0.0000089100000000, -0.0003998700000000 ] - [ -0.0015312400000000, -0.0000076000000000, -0.0003912900000000 ] - [ 0.0000043600000000, 0.0003975900000000, -0.0013235800000000 ] - [ 0.0000036800000000, -0.0004021400000000, 0.0005305800000000 ] - [ 0.0000095300000000, -0.0000010500000000, 0.0004208700000000 ] - [ 0.0000092900000000, -0.0000001800000000, 0.0004232400000000 ] - [ 0.0000110800000000, -0.0000079500000000, 0.0004371700000000 ] - [ 0.0000134500000000, -0.0000117900000000, 0.0003993000000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0004623900000000 ] - [ 0.0000000000000000, 0.0000021100000000, 0.0004558800000000 ] - [ -0.0000018300000000, -0.0000010600000000, 0.0004558800000000 ] - [ 0.0000018300000000, -0.0000010600000000, 0.0004558800000000 ] - [ 0.0000000000000000, -0.0000862900000000, 0.0000219800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003398400000000 ] - [ -0.0000747300000000, 0.0000431400000000, 0.0000219800000000 ] - [ 0.0000747300000000, 0.0000431400000000, 0.0000219800000000 ] - [ -0.0004975600000000, -0.0002872700000000, 0.0002508400000000 ] - [ 0.0004975600000000, -0.0002872700000000, 0.0002508400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001095500000000 ] - [ 0.0000000000000000, 0.0005745300000000, 0.0002508400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001449400000000 ] - [ 0.0000000000000000, -0.0000162100000000, 0.0001496000000000 ] - [ 0.0000140400000000, 0.0000081100000000, 0.0001496000000000 ] - [ -0.0000140400000000, 0.0000081100000000, 0.0001496000000000 ] - [ 0.0000000000000000, 0.0000275000000000, 0.0002494600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002404800000000 ] - [ 0.0000238100000000, -0.0000137500000000, 0.0002494600000000 ] - [ -0.0000238100000000, -0.0000137500000000, 0.0002494600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0744198600000000 ] - [ 0.0000000000000000, -0.0036765700000000, -0.0066006100000000 ] - [ 0.0031840100000000, 0.0018382900000000, -0.0066006100000000 ] - [ -0.0031840100000000, 0.0018382900000000, -0.0066006100000000 ] - [ 0.0000000000000000, -0.0071264100000000, 0.0016786500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005651100000000 ] - [ -0.0061716500000000, 0.0035632100000000, 0.0016786500000000 ] - [ 0.0061716500000000, 0.0035632100000000, 0.0016786500000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0005769500000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0005769500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005771400000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0005769500000000 ] - [ 0.0000000000000000, -0.0000003700000000, 0.0004860100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004851600000000 ] - [ -0.0000003200000000, 0.0000001800000000, 0.0004860100000000 ] - [ 0.0000003200000000, 0.0000001800000000, 0.0004860100000000 ] - [ 0.0014872100000000, 0.0008586400000000, 0.0013468300000000 ] - [ -0.0014872100000000, 0.0008586400000000, 0.0013468300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009167300000000 ] - [ 0.0000000000000000, -0.0017172800000000, 0.0013468300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003262400000000 ] - [ 0.0000000000000000, -0.0001890900000000, 0.0003310400000000 ] - [ 0.0001637600000000, 0.0000945500000000, 0.0003310400000000 ] - [ -0.0001637600000000, 0.0000945500000000, 0.0003310400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002932900000000 ] - [ 0.0000000000000000, 0.0000006400000000, 0.0002865800000000 ] - [ -0.0000005600000000, -0.0000003200000000, 0.0002865800000000 ] - [ 0.0000005600000000, -0.0000003200000000, 0.0002865800000000 ] - [ 0.0000061700000000, 0.0000035600000000, 0.0001798500000000 ] - [ -0.0000061700000000, 0.0000035600000000, 0.0001798500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001808700000000 ] - [ 0.0000000000000000, -0.0000071200000000, 0.0001798500000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0005245900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005241200000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0005245900000000 ] - [ -0.0000002200000000, -0.0000001300000000, 0.0005245900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005724800000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0005638500000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0005638500000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0005638500000000 ] - [ 0.0000019400000000, 0.0000011200000000, -0.0002728600000000 ] - [ -0.0000019400000000, 0.0000011200000000, -0.0002728600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002810700000000 ] - [ 0.0000000000000000, -0.0000022400000000, -0.0002728600000000 ] - [ 0.0127430100000000, 0.0073571800000000, 0.0103183700000000 ] - [ -0.0127430100000000, 0.0073571800000000, 0.0103183700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028993700000000 ] - [ 0.0000000000000000, -0.0147143600000000, 0.0103183700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0455253900000000 ] - [ 0.0000000000000000, 0.0000923400000000, 0.0023802600000000 ] - [ -0.0000799700000000, -0.0000461700000000, 0.0023802600000000 ] - [ 0.0000799700000000, -0.0000461700000000, 0.0023802600000000 ] - [ 0.0000000000000000, 0.0012363700000000, -0.0005174800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008228400000000 ] - [ 0.0010707200000000, -0.0006181800000000, -0.0005174800000000 ] - [ -0.0010707200000000, -0.0006181800000000, -0.0005174800000000 ] - [ 0.0000000000000000, -0.0000060900000000, -0.0003509700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003745700000000 ] - [ -0.0000052800000000, 0.0000030500000000, -0.0003509700000000 ] - [ 0.0000052800000000, 0.0000030500000000, -0.0003509700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001523400000000 ] - [ 0.0000000000000000, -0.0000472300000000, -0.0002102600000000 ] - [ 0.0000409000000000, 0.0000236100000000, -0.0002102600000000 ] - [ -0.0000409000000000, 0.0000236100000000, -0.0002102600000000 ] - [ 0.0000000000000000, 0.0000007500000000, -0.0001430600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001406600000000 ] - [ 0.0000006500000000, -0.0000003800000000, -0.0001430600000000 ] - [ -0.0000006500000000, -0.0000003800000000, -0.0001430600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000736900000000 ] - [ 0.0000000000000000, 0.0000018700000000, 0.0000764500000000 ] - [ -0.0000016200000000, -0.0000009400000000, 0.0000764500000000 ] - [ 0.0000016200000000, -0.0000009400000000, 0.0000764500000000 ] - [ 0.0000000000000000, 0.0000006100000000, -0.0002241900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002219900000000 ] - [ 0.0000005300000000, -0.0000003100000000, -0.0002241900000000 ] - [ -0.0000005300000000, -0.0000003100000000, -0.0002241900000000 ] - [ -0.0000006400000000, -0.0000003700000000, -0.0002912400000000 ] - [ 0.0000006400000000, -0.0000003700000000, -0.0002912400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002903500000000 ] - [ 0.0000000000000000, 0.0000007300000000, -0.0002912400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000348400000000 ] - [ 0.0000000000000000, 0.0000015700000000, -0.0000394900000000 ] - [ -0.0000013600000000, -0.0000007800000000, -0.0000394900000000 ] - [ 0.0000013600000000, -0.0000007800000000, -0.0000394900000000 ] - [ 0.0000668400000000, 0.0000385900000000, -0.0001810100000000 ] - [ -0.0000668400000000, 0.0000385900000000, -0.0001810100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007240600000000 ] - [ 0.0000000000000000, -0.0000771800000000, -0.0001810100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000187900000000 ] - [ 0.0000000000000000, 0.0000011000000000, -0.0000213300000000 ] - [ -0.0000009500000000, -0.0000005500000000, -0.0000213300000000 ] - [ 0.0000009500000000, -0.0000005500000000, -0.0000213300000000 ] - [ -0.0000038700000000, -0.0000022400000000, -0.0005019200000000 ] - [ 0.0000038700000000, -0.0000022400000000, -0.0005019200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004995000000000 ] - [ 0.0000000000000000, 0.0000044700000000, -0.0005019200000000 ] - [ 0.0000042800000000, 0.0000024700000000, -0.0008136700000000 ] - [ -0.0000042800000000, 0.0000024700000000, -0.0008136700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007902600000000 ] - [ 0.0000000000000000, -0.0000049400000000, -0.0008136700000000 ] - [ 0.0000000000000000, -0.0002585000000000, -0.0007764500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001502200000000 ] - [ -0.0002238700000000, 0.0001292500000000, -0.0007764500000000 ] - [ 0.0002238700000000, 0.0001292500000000, -0.0007764500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000067200000000 ] - [ 0.0000000000000000, 0.0000362400000000, -0.0000679400000000 ] - [ -0.0000313900000000, -0.0000181200000000, -0.0000679400000000 ] - [ 0.0000313900000000, -0.0000181200000000, -0.0000679400000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004692300000000 ] - [ 0.0000000000000000, -0.0000012300000000, -0.0004653200000000 ] - [ 0.0000010700000000, 0.0000006200000000, -0.0004653200000000 ] - [ -0.0000010700000000, 0.0000006200000000, -0.0004653200000000 ] - [ 0.0000000000000000, 0.0000864800000000, -0.0011409200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007842500000000 ] - [ 0.0000749000000000, -0.0000432400000000, -0.0011409200000000 ] - [ -0.0000749000000000, -0.0000432400000000, -0.0011409200000000 ] - [ 0.0004961200000000, 0.0002864400000000, -0.0009127900000000 ] - [ -0.0004961200000000, 0.0002864400000000, -0.0009127900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005550400000000 ] - [ 0.0000000000000000, -0.0005728700000000, -0.0009127900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007834700000000 ] - [ 0.0000000000000000, 0.0000164500000000, -0.0007951700000000 ] - [ -0.0000142400000000, -0.0000082200000000, -0.0007951700000000 ] - [ 0.0000142400000000, -0.0000082200000000, -0.0007951700000000 ] - [ 0.0000000000000000, -0.0000276800000000, -0.0006785200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006695300000000 ] - [ -0.0000239700000000, 0.0000138400000000, -0.0006785200000000 ] - [ 0.0000239700000000, 0.0000138400000000, -0.0006785200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0761209200000000 ] - [ 0.0000000000000000, 0.0036625700000000, 0.0055981000000000 ] - [ -0.0031718800000000, -0.0018312800000000, 0.0055981000000000 ] - [ 0.0031718800000000, -0.0018312800000000, 0.0055981000000000 ] - [ 0.0000000000000000, 0.0071299400000000, -0.0012446900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010210100000000 ] - [ 0.0061747100000000, -0.0035649700000000, -0.0012446900000000 ] - [ -0.0061747100000000, -0.0035649700000000, -0.0012446900000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0003456500000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0003456500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003463000000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0003456500000000 ] - [ 0.0000000000000000, 0.0000003200000000, -0.0004357100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004352700000000 ] - [ 0.0000002800000000, -0.0000001600000000, -0.0004357100000000 ] - [ -0.0000002800000000, -0.0000001600000000, -0.0004357100000000 ] - [ -0.0014652800000000, -0.0008459800000000, -0.0015763600000000 ] - [ 0.0014652800000000, -0.0008459800000000, -0.0015763600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006698900000000 ] - [ 0.0000000000000000, 0.0016919600000000, -0.0015763600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005980800000000 ] - [ 0.0000000000000000, 0.0001886700000000, -0.0006028100000000 ] - [ -0.0001633900000000, -0.0000943400000000, -0.0006028100000000 ] - [ 0.0001633900000000, -0.0000943400000000, -0.0006028100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006564100000000 ] - [ 0.0000000000000000, -0.0000004700000000, -0.0006509900000000 ] - [ 0.0000004000000000, 0.0000002300000000, -0.0006509900000000 ] - [ -0.0000004000000000, 0.0000002300000000, -0.0006509900000000 ] - [ -0.0000062300000000, -0.0000036000000000, -0.0007414300000000 ] - [ 0.0000062300000000, -0.0000036000000000, -0.0007414300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007413500000000 ] - [ 0.0000000000000000, 0.0000071900000000, -0.0007414300000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0004011400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004008800000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0004011400000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0004011400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003670600000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0003620600000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0003620600000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0003620600000000 ] - [ -0.0000016800000000, -0.0000009700000000, -0.0012013700000000 ] - [ 0.0000016800000000, -0.0000009700000000, -0.0012013700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011928400000000 ] - [ 0.0000000000000000, 0.0000019400000000, -0.0012013700000000 ] - [ -0.0126823500000000, -0.0073221600000000, -0.0094916700000000 ] - [ 0.0126823500000000, -0.0073221600000000, -0.0094916700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019802300000000 ] - [ 0.0000000000000000, 0.0146443100000000, -0.0094916700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0485405000000000 ] - [ 0.0000000000000000, -0.0000846400000000, -0.0027867800000000 ] - [ 0.0000733000000000, 0.0000423200000000, -0.0027867800000000 ] - [ -0.0000733000000000, 0.0000423200000000, -0.0027867800000000 ] - [ 0.0000000000000000, -0.0012330800000000, 0.0010657500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002653500000000 ] - [ -0.0010678800000000, 0.0006165400000000, 0.0010657500000000 ] - [ 0.0010678800000000, 0.0006165400000000, 0.0010657500000000 ] - [ 0.0000000000000000, 0.0000042100000000, 0.0005686800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005884200000000 ] - [ 0.0000036400000000, -0.0000021000000000, 0.0005686800000000 ] - [ -0.0000036400000000, -0.0000021000000000, 0.0005686800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007064600000000 ] - [ 0.0000000000000000, 0.0000484800000000, 0.0007651000000000 ] - [ -0.0000419800000000, -0.0000242400000000, 0.0007651000000000 ] - [ 0.0000419800000000, -0.0000242400000000, 0.0007651000000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0007877800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007883500000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0007877800000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0007877800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010114300000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0010107500000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0010107500000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0010107500000000 ] - [ 0.0000000000000000, 0.0000013200000000, 0.0007218900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007212400000000 ] - [ 0.0000011500000000, -0.0000006600000000, 0.0007218900000000 ] - [ -0.0000011500000000, -0.0000006600000000, 0.0007218900000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0006407800000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0006407800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006412600000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0006407800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008892500000000 ] - [ 0.0000000000000000, 0.0000009800000000, 0.0008894900000000 ] - [ -0.0000008500000000, -0.0000004900000000, 0.0008894900000000 ] - [ 0.0000008500000000, -0.0000004900000000, 0.0008894900000000 ] - [ -0.0000673500000000, -0.0000388800000000, 0.0004925200000000 ] - [ 0.0000673500000000, -0.0000388800000000, 0.0004925200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010295000000000 ] - [ 0.0000000000000000, 0.0000777700000000, 0.0004925200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009223600000000 ] - [ 0.0000000000000000, 0.0000011100000000, 0.0009232100000000 ] - [ -0.0000009600000000, -0.0000005600000000, 0.0009232100000000 ] - [ 0.0000009600000000, -0.0000005600000000, 0.0009232100000000 ] - [ 0.0000008600000000, 0.0000004900000000, 0.0004282000000000 ] - [ -0.0000008600000000, 0.0000004900000000, 0.0004282000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004240400000000 ] - [ 0.0000000000000000, -0.0000009900000000, 0.0004282000000000 ] - [ -0.0000031400000000, -0.0000018100000000, 0.0001422100000000 ] - [ 0.0000031400000000, -0.0000018100000000, 0.0001422100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001168600000000 ] - [ 0.0000000000000000, 0.0000036300000000, 0.0001422100000000 ] - [ 0.0000000000000000, 0.0002600200000000, -0.0000208200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009328600000000 ] - [ 0.0002251800000000, -0.0001300100000000, -0.0000208200000000 ] - [ -0.0002251800000000, -0.0001300100000000, -0.0000208200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008258400000000 ] - [ 0.0000000000000000, -0.0000381100000000, 0.0009003400000000 ] - [ 0.0000330000000000, 0.0000190500000000, 0.0009003400000000 ] - [ -0.0000330000000000, 0.0000190500000000, 0.0009003400000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000125700000000, 0.0000067300000000, -0.0000056400000000 ] - [ -0.0000081800000000, 0.0000067700000000, -0.0000056900000000 ] - [ -0.0000103500000000, 0.0000057200000000, -0.0000060200000000 ] - [ -0.0000103000000000, 0.0000083100000000, -0.0000054400000000 ] - [ 0.0000307300000000, 0.0000073100000000, -0.0005598300000000 ] - [ -0.0000523000000000, 0.0000071400000000, -0.0005604400000000 ] - [ -0.0000145700000000, 0.0000287400000000, -0.0003965400000000 ] - [ -0.0000148400000000, -0.0000146300000000, -0.0007241300000000 ] - [ -0.0003073000000000, 0.0000881300000000, -0.0018121600000000 ] - [ -0.0003012700000000, -0.0000807900000000, 0.0011395500000000 ] - [ -0.0001579900000000, 0.0000044300000000, -0.0003303400000000 ] - [ 0.0005436600000000, 0.0000101300000000, -0.0003324200000000 ] - [ 0.0000034700000000, 0.0000076500000000, -0.0003224400000000 ] - [ -0.0000253900000000, 0.0000076700000000, -0.0003226700000000 ] - [ -0.0000103200000000, 0.0000158200000000, -0.0002985500000000 ] - [ -0.0000102500000000, -0.0000001200000000, -0.0003465800000000 ] - [ 0.0000306300000000, 0.0000073300000000, -0.0002158200000000 ] - [ -0.0000516800000000, 0.0000071100000000, -0.0002158200000000 ] - [ -0.0000141500000000, 0.0000284900000000, -0.0002015600000000 ] - [ -0.0000145200000000, -0.0000145900000000, -0.0002300600000000 ] - [ -0.0001576900000000, 0.0000064800000000, -0.0005088500000000 ] - [ 0.0005441100000000, 0.0000081700000000, -0.0005008400000000 ] - [ -0.0003097400000000, 0.0000911700000000, -0.0066754100000000 ] - [ -0.0002982700000000, -0.0000778100000000, 0.0056710300000000 ] - [ -0.0718152900000000, -0.0010366200000000, -0.0005066200000000 ] - [ 0.0113385200000000, 0.0000454900000000, 0.0002359300000000 ] - [ -0.0006143700000000, -0.0068888800000000, 0.0034093700000000 ] - [ -0.0005977000000000, 0.0068836700000000, -0.0029505400000000 ] - [ -0.0000103900000000, 0.0000073500000000, 0.0001139200000000 ] - [ -0.0000104700000000, 0.0000073700000000, 0.0001138000000000 ] - [ -0.0000104800000000, 0.0000073900000000, 0.0001138700000000 ] - [ -0.0000107900000000, 0.0000073500000000, 0.0001137700000000 ] - [ -0.0000114100000000, 0.0000072000000000, 0.0000239900000000 ] - [ -0.0000098100000000, 0.0000070800000000, 0.0000239100000000 ] - [ -0.0000101700000000, 0.0000067700000000, 0.0000239300000000 ] - [ -0.0000103600000000, 0.0000072300000000, 0.0000238600000000 ] - [ -0.0000145400000000, 0.0002337000000000, 0.0003780600000000 ] - [ -0.0000153100000000, -0.0002188300000000, -0.0006163600000000 ] - [ 0.0003769700000000, 0.0000076700000000, -0.0001186600000000 ] - [ -0.0005133400000000, 0.0000075600000000, -0.0001220200000000 ] - [ 0.0003774500000000, 0.0000074200000000, -0.0001363300000000 ] - [ -0.0005127000000000, 0.0000064700000000, -0.0001367600000000 ] - [ -0.0000135500000000, 0.0002335200000000, -0.0002116800000000 ] - [ -0.0000152000000000, -0.0002188800000000, -0.0000615900000000 ] - [ 0.0000190500000000, -0.0000101900000000, -0.0001827800000000 ] - [ 0.0000206400000000, -0.0000101200000000, -0.0001828700000000 ] - [ 0.0000194500000000, -0.0000107000000000, -0.0001825400000000 ] - [ 0.0000194800000000, -0.0000101800000000, -0.0001832100000000 ] - [ -0.0000104000000000, 0.0000152600000000, -0.0002819400000000 ] - [ -0.0000106700000000, -0.0000004500000000, -0.0002810900000000 ] - [ 0.0000030500000000, 0.0000073200000000, -0.0002815700000000 ] - [ -0.0000253700000000, 0.0000072100000000, -0.0002815900000000 ] - [ -0.0000106300000000, 0.0000071400000000, 0.0000587200000000 ] - [ -0.0000096200000000, 0.0000070500000000, 0.0000585400000000 ] - [ -0.0000098900000000, 0.0000068700000000, 0.0000590600000000 ] - [ -0.0000099800000000, 0.0000072000000000, 0.0000584500000000 ] - [ -0.0000101300000000, 0.0000063600000000, 0.0000987500000000 ] - [ -0.0000104700000000, 0.0000064700000000, 0.0000987300000000 ] - [ -0.0000101900000000, 0.0000064900000000, 0.0000986500000000 ] - [ -0.0000101500000000, 0.0000064700000000, 0.0000987000000000 ] - [ 0.0000195600000000, -0.0000108800000000, -0.0007441100000000 ] - [ 0.0000195600000000, -0.0000098400000000, -0.0007310200000000 ] - [ 0.0000187200000000, -0.0000103300000000, -0.0007376200000000 ] - [ 0.0000203200000000, -0.0000103700000000, -0.0007375800000000 ] - [ 0.0000013900000000, 0.0003993500000000, -0.0004688400000000 ] - [ 0.0000062200000000, -0.0004059100000000, 0.0013860100000000 ] - [ 0.0007010800000000, -0.0000086100000000, 0.0004538800000000 ] - [ -0.0015357700000000, -0.0000045600000000, 0.0004616400000000 ] - [ 0.0015809700000000, 0.0001282800000000, -0.0002533800000000 ] - [ -0.0004652200000000, -0.0000064300000000, -0.0002108300000000 ] - [ 0.0292021600000000, -0.0158771900000000, -0.0112759800000000 ] - [ 0.0304522500000000, 0.0167457800000000, 0.0114841200000000 ] - [ 0.0029894000000000, -0.0000087200000000, 0.0004089600000000 ] - [ -0.0011798900000000, -0.0000082500000000, 0.0002769600000000 ] - [ 0.0000394100000000, 0.0006950200000000, -0.0004285500000000 ] - [ 0.0000305900000000, -0.0007077300000000, 0.0009776100000000 ] - [ 0.0000026500000000, -0.0000056900000000, 0.0001075800000000 ] - [ 0.0000171000000000, -0.0000048400000000, 0.0001077200000000 ] - [ 0.0000118100000000, -0.0000085500000000, 0.0001301300000000 ] - [ 0.0000134100000000, -0.0000032400000000, 0.0000810200000000 ] - [ 0.0000340700000000, -0.0000046900000000, 0.0002754100000000 ] - [ -0.0000200700000000, -0.0000053900000000, 0.0002764100000000 ] - [ 0.0000105700000000, 0.0000088600000000, 0.0002174600000000 ] - [ 0.0000092700000000, -0.0000193700000000, 0.0003346200000000 ] - [ 0.0000106100000000, -0.0000043700000000, 0.0003236000000000 ] - [ 0.0000098500000000, -0.0000042100000000, 0.0003251000000000 ] - [ 0.0000105200000000, -0.0000063800000000, 0.0003209800000000 ] - [ 0.0000107700000000, -0.0000072500000000, 0.0003240700000000 ] - [ -0.0000029700000000, 0.0000024800000000, 0.0005433800000000 ] - [ 0.0000001700000000, 0.0000017300000000, 0.0005442700000000 ] - [ -0.0000006600000000, -0.0000013200000000, 0.0005444700000000 ] - [ -0.0000020600000000, 0.0000007900000000, 0.0005457200000000 ] - [ -0.0000016200000000, 0.0000027900000000, 0.0002500700000000 ] - [ -0.0000014500000000, 0.0000015700000000, 0.0002502400000000 ] - [ -0.0000005400000000, 0.0000007300000000, 0.0002477100000000 ] - [ -0.0000023700000000, 0.0000005400000000, 0.0002498500000000 ] - [ 0.0000087100000000, -0.0000055000000000, 0.0001747000000000 ] - [ 0.0000111500000000, -0.0000062800000000, 0.0001744100000000 ] - [ 0.0000106600000000, -0.0000054900000000, 0.0001763500000000 ] - [ 0.0000092800000000, -0.0000037700000000, 0.0001761200000000 ] - [ 0.0000083900000000, -0.0000048700000000, 0.0004256000000000 ] - [ 0.0000112800000000, -0.0000034300000000, 0.0004243400000000 ] - [ 0.0000085400000000, -0.0000077700000000, 0.0004243000000000 ] - [ 0.0000111500000000, -0.0000058500000000, 0.0004252800000000 ] - [ 0.0002871200000000, -0.0001610000000000, -0.0005587900000000 ] - [ 0.0002834400000000, 0.0001496000000000, 0.0008718300000000 ] - [ 0.0000164500000000, -0.0000033600000000, 0.0001555300000000 ] - [ -0.0000804600000000, -0.0000056800000000, 0.0001545100000000 ] - [ 0.0000090800000000, -0.0000047000000000, 0.0004524400000000 ] - [ 0.0000103100000000, -0.0000037000000000, 0.0004505400000000 ] - [ 0.0000089600000000, -0.0000072800000000, 0.0004502300000000 ] - [ 0.0000102400000000, -0.0000065200000000, 0.0004506900000000 ] - [ 0.0000095100000000, -0.0000065800000000, -0.0000352200000000 ] - [ 0.0000104000000000, -0.0000035000000000, -0.0000408400000000 ] - [ 0.0000072400000000, -0.0000057500000000, -0.0000381900000000 ] - [ 0.0000133400000000, -0.0000052400000000, -0.0000375800000000 ] - [ 0.0000096400000000, -0.0000066700000000, -0.0003167600000000 ] - [ 0.0000096200000000, -0.0000036700000000, -0.0003495800000000 ] - [ 0.0000068700000000, -0.0000054900000000, -0.0003340100000000 ] - [ 0.0000133800000000, -0.0000055800000000, -0.0003353500000000 ] - [ 0.0000435700000000, -0.0000073100000000, -0.0003989700000000 ] - [ -0.0000223200000000, -0.0000081600000000, -0.0003986900000000 ] - [ -0.0000187700000000, -0.0000017000000000, -0.0008507900000000 ] - [ -0.0000204600000000, -0.0000048400000000, 0.0000555500000000 ] - [ -0.0000557300000000, -0.0000035500000000, 0.0004183700000000 ] - [ 0.0001226400000000, -0.0000027600000000, 0.0004191300000000 ] - [ 0.0000066600000000, -0.0000438500000000, 0.0004720100000000 ] - [ 0.0000081300000000, 0.0000289000000000, 0.0003625600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000074800000000, 0.0004569000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004572800000000 ] - [ -0.0000064800000000, 0.0000037400000000, 0.0004569000000000 ] - [ 0.0000064800000000, 0.0000037400000000, 0.0004569000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000937100000000 ] - [ 0.0000000000000000, -0.0000164500000000, -0.0000918600000000 ] - [ 0.0000142500000000, 0.0000082300000000, -0.0000918600000000 ] - [ -0.0000142500000000, 0.0000082300000000, -0.0000918600000000 ] - [ -0.0061718500000000, 0.0035633200000000, 0.0011140400000000 ] - [ 0.0061718500000000, 0.0035633200000000, 0.0011140400000000 ] - [ 0.0000000000000000, -0.0071266400000000, 0.0011140400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011286600000000 ] - [ 0.0000000000000000, -0.0000011900000000, 0.0001559000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001471600000000 ] - [ -0.0000010300000000, 0.0000005900000000, 0.0001559000000000 ] - [ 0.0000010300000000, 0.0000005900000000, 0.0001559000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002497900000000 ] - [ 0.0000000000000000, -0.0001895000000000, 0.0002534200000000 ] - [ 0.0001641100000000, 0.0000947500000000, 0.0002534200000000 ] - [ -0.0001641100000000, 0.0000947500000000, 0.0002534200000000 ] - [ 0.0000000000000000, -0.0017166800000000, 0.0009618600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013010900000000 ] - [ -0.0014866900000000, 0.0008583400000000, 0.0009618600000000 ] - [ 0.0014866900000000, 0.0008583400000000, 0.0009618600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0737213200000000 ] - [ 0.0000000000000000, -0.0036761700000000, -0.0058648400000000 ] - [ 0.0031836600000000, 0.0018380800000000, -0.0058648400000000 ] - [ -0.0031836600000000, 0.0018380800000000, -0.0058648400000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0005739100000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0005739100000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0005739100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005733200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004917800000000 ] - [ 0.0000000000000000, 0.0000016500000000, 0.0004851200000000 ] - [ -0.0000014300000000, -0.0000008200000000, 0.0004851200000000 ] - [ 0.0000014300000000, -0.0000008200000000, 0.0004851200000000 ] - [ -0.0000752100000000, 0.0000434200000000, 0.0004637400000000 ] - [ 0.0000752100000000, 0.0000434200000000, 0.0004637400000000 ] - [ 0.0000000000000000, -0.0000868400000000, 0.0004637400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001020400000000 ] - [ 0.0000000000000000, 0.0005753000000000, 0.0004469300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000863800000000 ] - [ 0.0004982200000000, -0.0002876500000000, 0.0004469300000000 ] - [ -0.0004982200000000, -0.0002876500000000, 0.0004469300000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0002873600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002879100000000 ] - [ -0.0000000300000000, 0.0000000100000000, 0.0002873600000000 ] - [ 0.0000000300000000, 0.0000000100000000, 0.0002873600000000 ] - [ 0.0000242400000000, -0.0000140000000000, 0.0001848400000000 ] - [ -0.0000242400000000, -0.0000140000000000, 0.0001848400000000 ] - [ 0.0000000000000000, 0.0000279900000000, 0.0001848400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001756900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005259100000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0005199200000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0005199200000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0005199200000000 ] - [ 0.0000000000000000, 0.0000004300000000, 0.0005590500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005597600000000 ] - [ 0.0000003700000000, -0.0000002100000000, 0.0005590500000000 ] - [ -0.0000003700000000, -0.0000002100000000, 0.0005590500000000 ] - [ -0.0000007100000000, 0.0000004100000000, -0.0002718900000000 ] - [ 0.0000007100000000, 0.0000004100000000, -0.0002718900000000 ] - [ 0.0000000000000000, -0.0000008200000000, -0.0002718900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002716600000000 ] - [ -0.0002242400000000, 0.0001294700000000, 0.0000823400000000 ] - [ 0.0002242400000000, 0.0001294700000000, 0.0000823400000000 ] - [ 0.0000000000000000, -0.0002589300000000, 0.0000823400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010082600000000 ] - [ 0.0000000000000000, -0.0147145400000000, 0.0096544700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022319200000000 ] - [ -0.0127431700000000, 0.0073572700000000, 0.0096544700000000 ] - [ 0.0127431700000000, 0.0073572700000000, 0.0096544700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0460162600000000 ] - [ 0.0000000000000000, 0.0000942200000000, 0.0028695700000000 ] - [ -0.0000816000000000, -0.0000471100000000, 0.0028695700000000 ] - [ 0.0000816000000000, -0.0000471100000000, 0.0028695700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003006700000000 ] - [ 0.0000000000000000, 0.0000379600000000, -0.0003751100000000 ] - [ -0.0000328700000000, -0.0000189800000000, -0.0003751100000000 ] - [ 0.0000328700000000, -0.0000189800000000, -0.0003751100000000 ] - [ 0.0000000000000000, -0.0000021800000000, -0.0002118500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001866600000000 ] - [ -0.0000018900000000, 0.0000010900000000, -0.0002118500000000 ] - [ 0.0000018900000000, 0.0000010900000000, -0.0002118500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001435800000000 ] - [ 0.0000000000000000, -0.0000036200000000, -0.0001409700000000 ] - [ 0.0000031300000000, 0.0000018100000000, -0.0001409700000000 ] - [ -0.0000031300000000, 0.0000018100000000, -0.0001409700000000 ] - [ 0.0000000000000000, 0.0000003500000000, 0.0000688300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000676000000000 ] - [ 0.0000003000000000, -0.0000001800000000, 0.0000688300000000 ] - [ -0.0000003000000000, -0.0000001800000000, 0.0000688300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002099900000000 ] - [ 0.0000000000000000, 0.0000010200000000, -0.0002158200000000 ] - [ -0.0000008800000000, -0.0000005100000000, -0.0002158200000000 ] - [ 0.0000008800000000, -0.0000005100000000, -0.0002158200000000 ] - [ 0.0000031400000000, -0.0000018100000000, -0.0002883400000000 ] - [ -0.0000031400000000, -0.0000018100000000, -0.0002883400000000 ] - [ 0.0000000000000000, 0.0000036200000000, -0.0002883400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002888600000000 ] - [ 0.0000000000000000, -0.0000013900000000, -0.0000427900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000398500000000 ] - [ -0.0000012000000000, 0.0000006900000000, -0.0000427900000000 ] - [ 0.0000012000000000, 0.0000006900000000, -0.0000427900000000 ] - [ 0.0010732200000000, -0.0006196300000000, -0.0006369300000000 ] - [ -0.0010732200000000, -0.0006196300000000, -0.0006369300000000 ] - [ 0.0000000000000000, 0.0012392500000000, -0.0006369300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007054700000000 ] - [ 0.0000000000000000, 0.0000020600000000, -0.0000080400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000037100000000 ] - [ 0.0000017900000000, -0.0000010300000000, -0.0000080400000000 ] - [ -0.0000017900000000, -0.0000010300000000, -0.0000080400000000 ] - [ -0.0000032800000000, 0.0000018900000000, -0.0004982800000000 ] - [ 0.0000032800000000, 0.0000018900000000, -0.0004982800000000 ] - [ 0.0000000000000000, -0.0000037900000000, -0.0004982800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005184100000000 ] - [ -0.0000009300000000, 0.0000005400000000, -0.0008108900000000 ] - [ 0.0000009300000000, 0.0000005400000000, -0.0008108900000000 ] - [ 0.0000000000000000, -0.0000010800000000, -0.0008108900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008138300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008267100000000 ] - [ 0.0000000000000000, -0.0000473500000000, -0.0008865000000000 ] - [ 0.0000410100000000, 0.0000236800000000, -0.0008865000000000 ] - [ -0.0000410100000000, 0.0000236800000000, -0.0008865000000000 ] - [ 0.0000000000000000, -0.0000787200000000, 0.0000800600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004602500000000 ] - [ -0.0000681700000000, 0.0000393600000000, 0.0000800600000000 ] - [ 0.0000681700000000, 0.0000393600000000, 0.0000800600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000070800000000, -0.0004559700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004544100000000 ] - [ 0.0000061300000000, -0.0000035400000000, -0.0004559700000000 ] - [ -0.0000061300000000, -0.0000035400000000, -0.0004559700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010277700000000 ] - [ 0.0000000000000000, 0.0000167900000000, -0.0010334900000000 ] - [ -0.0000145400000000, -0.0000083900000000, -0.0010334900000000 ] - [ 0.0000145400000000, -0.0000083900000000, -0.0010334900000000 ] - [ 0.0061761400000000, -0.0035658000000000, -0.0018110000000000 ] - [ -0.0061761400000000, -0.0035658000000000, -0.0018110000000000 ] - [ 0.0000000000000000, 0.0071316000000000, -0.0018110000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004593900000000 ] - [ 0.0000000000000000, -0.0000019100000000, -0.0007970900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007872300000000 ] - [ -0.0000016500000000, 0.0000009500000000, -0.0007970900000000 ] - [ 0.0000016500000000, 0.0000009500000000, -0.0007970900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006783200000000 ] - [ 0.0000000000000000, 0.0001890800000000, -0.0006826600000000 ] - [ -0.0001637500000000, -0.0000945400000000, -0.0006826600000000 ] - [ 0.0001637500000000, -0.0000945400000000, -0.0006826600000000 ] - [ 0.0000000000000000, 0.0016899800000000, -0.0019588400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002852200000000 ] - [ 0.0014635600000000, -0.0008449900000000, -0.0019588400000000 ] - [ -0.0014635600000000, -0.0008449900000000, -0.0019588400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0768786900000000 ] - [ 0.0000000000000000, 0.0036615200000000, 0.0063496800000000 ] - [ -0.0031709700000000, -0.0018307600000000, 0.0063496800000000 ] - [ 0.0031709700000000, -0.0018307600000000, 0.0063496800000000 ] - [ -0.0000018600000000, 0.0000010700000000, -0.0003406300000000 ] - [ 0.0000018600000000, 0.0000010700000000, -0.0003406300000000 ] - [ 0.0000000000000000, -0.0000021400000000, -0.0003406300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003430400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004355500000000 ] - [ 0.0000000000000000, 0.0000007200000000, -0.0004317400000000 ] - [ -0.0000006200000000, -0.0000003600000000, -0.0004317400000000 ] - [ 0.0000006200000000, -0.0000003600000000, -0.0004317400000000 ] - [ 0.0000736800000000, -0.0000425400000000, -0.0007055600000000 ] - [ -0.0000736800000000, -0.0000425400000000, -0.0007055600000000 ] - [ 0.0000000000000000, 0.0000850800000000, -0.0007055600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003500100000000 ] - [ 0.0000000000000000, -0.0005692400000000, -0.0007244200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003634300000000 ] - [ -0.0004929800000000, 0.0002846200000000, -0.0007244200000000 ] - [ 0.0004929800000000, 0.0002846200000000, -0.0007244200000000 ] - [ 0.0000000000000000, -0.0000004700000000, -0.0006567000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006560300000000 ] - [ -0.0000004100000000, 0.0000002300000000, -0.0006567000000000 ] - [ 0.0000004100000000, 0.0000002300000000, -0.0006567000000000 ] - [ -0.0000243800000000, 0.0000140700000000, -0.0007445700000000 ] - [ 0.0000243800000000, 0.0000140700000000, -0.0007445700000000 ] - [ 0.0000000000000000, -0.0000281500000000, -0.0007445700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007380000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004120100000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0004107000000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0004107000000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0004107000000000 ] - [ 0.0000000000000000, -0.0000010400000000, -0.0003574200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003601400000000 ] - [ -0.0000009000000000, 0.0000005200000000, -0.0003574200000000 ] - [ 0.0000009000000000, 0.0000005200000000, -0.0003574200000000 ] - [ -0.0000006000000000, 0.0000003500000000, -0.0012055100000000 ] - [ 0.0000006000000000, 0.0000003500000000, -0.0012055100000000 ] - [ 0.0000000000000000, -0.0000007000000000, -0.0012055100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012071900000000 ] - [ 0.0002200400000000, -0.0001270400000000, 0.0008359000000000 ] - [ -0.0002200400000000, -0.0001270400000000, 0.0008359000000000 ] - [ 0.0000000000000000, 0.0002540800000000, 0.0008359000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000855200000000 ] - [ 0.0000000000000000, 0.0146285600000000, -0.0101559400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026515000000000 ] - [ 0.0126687100000000, -0.0073142800000000, -0.0101559400000000 ] - [ -0.0126687100000000, -0.0073142800000000, -0.0101559400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0480603100000000 ] - [ 0.0000000000000000, -0.0000919800000000, -0.0022843300000000 ] - [ 0.0000796600000000, 0.0000459900000000, -0.0022843300000000 ] - [ -0.0000796600000000, 0.0000459900000000, -0.0022843300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005223900000000 ] - [ 0.0000000000000000, -0.0000314600000000, 0.0005870500000000 ] - [ 0.0000272400000000, 0.0000157300000000, 0.0005870500000000 ] - [ -0.0000272400000000, 0.0000157300000000, 0.0005870500000000 ] - [ 0.0000000000000000, 0.0000003600000000, 0.0007697000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007437100000000 ] - [ 0.0000003100000000, -0.0000001800000000, 0.0007697000000000 ] - [ -0.0000003100000000, -0.0000001800000000, 0.0007697000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007971100000000 ] - [ 0.0000000000000000, 0.0000078200000000, 0.0007868300000000 ] - [ -0.0000067700000000, -0.0000039100000000, 0.0007868300000000 ] - [ 0.0000067700000000, -0.0000039100000000, 0.0007868300000000 ] - [ 0.0000000000000000, 0.0000017600000000, 0.0010293200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010315300000000 ] - [ 0.0000015300000000, -0.0000008800000000, 0.0010293200000000 ] - [ -0.0000015300000000, -0.0000008800000000, 0.0010293200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006939500000000 ] - [ 0.0000000000000000, -0.0000038200000000, 0.0007038700000000 ] - [ 0.0000033100000000, 0.0000019100000000, 0.0007038700000000 ] - [ -0.0000033100000000, 0.0000019100000000, 0.0007038700000000 ] - [ -0.0000099700000000, 0.0000057500000000, 0.0006345400000000 ] - [ 0.0000099700000000, 0.0000057500000000, 0.0006345400000000 ] - [ 0.0000000000000000, -0.0000115100000000, 0.0006345400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006386800000000 ] - [ 0.0000000000000000, 0.0000057100000000, 0.0009053700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008980900000000 ] - [ 0.0000049400000000, -0.0000028500000000, 0.0009053700000000 ] - [ -0.0000049400000000, -0.0000028500000000, 0.0009053700000000 ] - [ -0.0010684800000000, 0.0006168900000000, 0.0009369800000000 ] - [ 0.0010684800000000, 0.0006168900000000, 0.0009369800000000 ] - [ 0.0000000000000000, -0.0012337800000000, 0.0009369800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004043700000000 ] - [ 0.0000000000000000, -0.0000113900000000, 0.0009060400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008908900000000 ] - [ -0.0000098600000000, 0.0000057000000000, 0.0009060400000000 ] - [ 0.0000098600000000, 0.0000057000000000, 0.0009060400000000 ] - [ -0.0000011900000000, 0.0000006900000000, 0.0004249100000000 ] - [ 0.0000011900000000, 0.0000006900000000, 0.0004249100000000 ] - [ 0.0000000000000000, -0.0000013800000000, 0.0004249100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004500500000000 ] - [ 0.0000012900000000, -0.0000007500000000, 0.0001372900000000 ] - [ -0.0000012900000000, -0.0000007500000000, 0.0001372900000000 ] - [ 0.0000000000000000, 0.0000014900000000, 0.0001372900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001370400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000204200000000 ] - [ 0.0000000000000000, 0.0000398500000000, 0.0000870900000000 ] - [ -0.0000345100000000, -0.0000199200000000, 0.0000870900000000 ] - [ 0.0000345100000000, -0.0000199200000000, 0.0000870900000000 ] - [ 0.0000000000000000, 0.0000843300000000, 0.0007539200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012919400000000 ] - [ 0.0000730300000000, -0.0000421700000000, 0.0007539200000000 ] - [ -0.0000730300000000, -0.0000421700000000, 0.0007539200000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000130500000000, -0.0002223500000000, -0.0005033300000000 ] - [ -0.0000161000000000, 0.0002327900000000, 0.0004926700000000 ] - [ -0.0005150900000000, 0.0000097100000000, -0.0000082700000000 ] - [ 0.0003799100000000, 0.0000079100000000, -0.0000050600000000 ] - [ -0.0000090500000000, 0.0000091900000000, -0.0005670000000000 ] - [ -0.0000125600000000, 0.0000094500000000, -0.0005681100000000 ] - [ -0.0000112600000000, 0.0000060300000000, -0.0005661600000000 ] - [ -0.0000100300000000, 0.0000038100000000, -0.0005684200000000 ] - [ -0.0000165400000000, 0.0000074200000000, -0.0003292700000000 ] - [ -0.0000060500000000, 0.0000109400000000, -0.0003285700000000 ] - [ -0.0000140500000000, 0.0000029500000000, -0.0003317100000000 ] - [ -0.0000078300000000, 0.0000081400000000, -0.0003256600000000 ] - [ -0.0000096900000000, 0.0000071900000000, -0.0003266300000000 ] - [ -0.0000111000000000, 0.0000065000000000, -0.0003265100000000 ] - [ -0.0000100400000000, 0.0000092400000000, -0.0003270200000000 ] - [ -0.0000113100000000, 0.0000082200000000, -0.0003281800000000 ] - [ -0.0000141300000000, 0.0000187100000000, -0.0001956700000000 ] - [ -0.0000066100000000, -0.0000012200000000, -0.0002453300000000 ] - [ 0.0000069100000000, 0.0000031900000000, -0.0002203600000000 ] - [ -0.0000291500000000, 0.0000073000000000, -0.0002182300000000 ] - [ -0.0000157000000000, 0.0000013200000000, -0.0005031400000000 ] - [ -0.0000045000000000, 0.0000050700000000, -0.0004996900000000 ] - [ -0.0000135900000000, 0.0000080000000000, -0.0005074700000000 ] - [ -0.0000070500000000, 0.0000143900000000, -0.0005031700000000 ] - [ -0.0000152100000000, 0.0000090500000000, 0.0002259600000000 ] - [ -0.0000057200000000, 0.0000121600000000, 0.0002303400000000 ] - [ -0.0000134600000000, 0.0000007500000000, 0.0002278600000000 ] - [ -0.0000083100000000, 0.0000061900000000, 0.0002305400000000 ] - [ -0.0718111200000000, -0.0010374200000000, -0.0005556000000000 ] - [ 0.0113385400000000, 0.0000455600000000, 0.0001157400000000 ] - [ -0.0006158400000000, -0.0068879200000000, 0.0032886400000000 ] - [ -0.0005967200000000, 0.0068845400000000, -0.0030718100000000 ] - [ -0.0003078500000000, 0.0000895200000000, -0.0061492800000000 ] - [ -0.0002996200000000, -0.0000763900000000, 0.0061979100000000 ] - [ -0.0001603200000000, 0.0000062900000000, 0.0000178100000000 ] - [ 0.0005473400000000, 0.0000065200000000, 0.0000260100000000 ] - [ -0.0000104700000000, 0.0000092700000000, -0.0001162900000000 ] - [ -0.0000123100000000, 0.0000057300000000, -0.0001216400000000 ] - [ -0.0000083900000000, 0.0000082700000000, -0.0001196600000000 ] - [ -0.0000141600000000, 0.0000069300000000, -0.0001221200000000 ] - [ -0.0000111900000000, 0.0000096900000000, -0.0001248700000000 ] - [ -0.0000097400000000, 0.0000034700000000, -0.0001408000000000 ] - [ -0.0000048100000000, 0.0000071900000000, -0.0001339500000000 ] - [ -0.0000161300000000, 0.0000078700000000, -0.0001323900000000 ] - [ 0.0000181400000000, -0.0000439300000000, -0.0002275200000000 ] - [ 0.0000184200000000, 0.0000233300000000, -0.0001497700000000 ] - [ -0.0000340000000000, -0.0000102500000000, -0.0001877500000000 ] - [ 0.0000771700000000, -0.0000099600000000, -0.0001881000000000 ] - [ 0.0000329200000000, 0.0000077700000000, -0.0002725600000000 ] - [ -0.0000545000000000, 0.0000079500000000, -0.0002723000000000 ] - [ -0.0000143400000000, 0.0000299700000000, -0.0001085600000000 ] - [ -0.0000150600000000, -0.0000162500000000, -0.0004389800000000 ] - [ -0.0000125300000000, 0.0002311800000000, -0.0000114600000000 ] - [ -0.0000160200000000, -0.0002168900000000, 0.0001412700000000 ] - [ 0.0003753400000000, 0.0000080800000000, 0.0000662000000000 ] - [ -0.0005090100000000, 0.0000053800000000, 0.0000645300000000 ] - [ -0.0002985300000000, -0.0000827400000000, 0.0015628800000000 ] - [ -0.0003084600000000, 0.0000863600000000, -0.0013832500000000 ] - [ 0.0005430500000000, 0.0000107800000000, 0.0000935200000000 ] - [ -0.0001564200000000, 0.0000034300000000, 0.0000951400000000 ] - [ 0.0000147900000000, -0.0000105500000000, -0.0007425800000000 ] - [ 0.0000215700000000, -0.0000114300000000, -0.0007418600000000 ] - [ 0.0000198000000000, -0.0000109900000000, -0.0007462100000000 ] - [ 0.0000187000000000, -0.0000083200000000, -0.0007392600000000 ] - [ -0.0000009600000000, 0.0000017800000000, 0.0004551000000000 ] - [ 0.0000198000000000, 0.0000377500000000, 0.0004500900000000 ] - [ -0.0000215900000000, -0.0000362700000000, 0.0004397200000000 ] - [ 0.0000406200000000, -0.0000244700000000, 0.0004374800000000 ] - [ 0.0000073300000000, -0.0000045300000000, -0.0001951500000000 ] - [ 0.0000124700000000, -0.0000081200000000, -0.0002077000000000 ] - [ 0.0000128800000000, -0.0000059100000000, -0.0001590600000000 ] - [ 0.0000066400000000, -0.0000027300000000, -0.0001964300000000 ] - [ 0.0000331300000000, -0.0000066200000000, 0.0002590300000000 ] - [ -0.0000128500000000, -0.0000257400000000, 0.0002580900000000 ] - [ 0.0000268100000000, 0.0000185900000000, 0.0002567500000000 ] - [ -0.0000063800000000, -0.0000079000000000, 0.0002713500000000 ] - [ 0.0000020600000000, 0.0000045500000000, 0.0000380700000000 ] - [ 0.0000176500000000, -0.0000100100000000, 0.0001475500000000 ] - [ 0.0000225200000000, -0.0000125000000000, 0.0000913300000000 ] - [ -0.0000087900000000, -0.0000038700000000, 0.0000835900000000 ] - [ 0.0000084600000000, -0.0000039100000000, 0.0003276200000000 ] - [ 0.0000110000000000, -0.0000039000000000, 0.0003274600000000 ] - [ 0.0000095300000000, -0.0000072800000000, 0.0003246300000000 ] - [ 0.0000100700000000, -0.0000055900000000, 0.0003299800000000 ] - [ 0.0292116000000000, -0.0158885700000000, -0.0107522300000000 ] - [ 0.0304600600000000, 0.0167524600000000, 0.0120137500000000 ] - [ 0.0015736000000000, 0.0001306600000000, 0.0002758100000000 ] - [ -0.0004573100000000, -0.0000053100000000, 0.0003193000000000 ] - [ -0.0000000300000000, -0.0000053800000000, 0.0005534900000000 ] - [ -0.0000009600000000, -0.0000139200000000, 0.0005421900000000 ] - [ 0.0000046800000000, 0.0000115100000000, 0.0005313400000000 ] - [ -0.0000078000000000, 0.0000114000000000, 0.0005327100000000 ] - [ -0.0000034700000000, -0.0000516500000000, 0.0003073700000000 ] - [ -0.0000025400000000, 0.0000326900000000, 0.0001934900000000 ] - [ -0.0000756400000000, 0.0000118700000000, 0.0002642500000000 ] - [ 0.0001125100000000, 0.0000122900000000, 0.0002497700000000 ] - [ 0.0029868700000000, -0.0000093700000000, 0.0002788300000000 ] - [ -0.0011806400000000, -0.0000042300000000, 0.0001452400000000 ] - [ 0.0000350200000000, 0.0006943100000000, -0.0005688600000000 ] - [ 0.0000338900000000, -0.0007089300000000, 0.0008479500000000 ] - [ 0.0000016500000000, -0.0004079700000000, 0.0013687700000000 ] - [ 0.0000056600000000, 0.0003967800000000, -0.0004884200000000 ] - [ -0.0015352400000000, -0.0000051400000000, 0.0004493200000000 ] - [ 0.0007005400000000, -0.0000041800000000, 0.0004372800000000 ] - [ 0.0000316700000000, -0.0000056700000000, 0.0001677600000000 ] - [ -0.0000123300000000, -0.0000135000000000, 0.0001512600000000 ] - [ 0.0000168500000000, 0.0000122200000000, 0.0001610300000000 ] - [ 0.0000031600000000, -0.0000136700000000, 0.0001472000000000 ] - [ 0.0002930000000000, 0.0001414000000000, 0.0010992500000000 ] - [ 0.0002736700000000, -0.0001688600000000, -0.0003309300000000 ] - [ -0.0000772300000000, 0.0000084500000000, 0.0003877000000000 ] - [ 0.0000147400000000, -0.0000024800000000, 0.0003874200000000 ] - [ 0.0000400600000000, -0.0000012800000000, -0.0000253600000000 ] - [ -0.0000198300000000, -0.0000031600000000, -0.0000198600000000 ] - [ -0.0000182200000000, -0.0000080800000000, -0.0004784900000000 ] - [ -0.0000221600000000, -0.0000080400000000, 0.0004390900000000 ] - [ 0.0000110000000000, -0.0000050100000000, -0.0002957700000000 ] - [ 0.0000076800000000, -0.0000072100000000, -0.0002958400000000 ] - [ 0.0000119600000000, -0.0000036000000000, -0.0002879000000000 ] - [ 0.0000072900000000, -0.0000051400000000, -0.0002767800000000 ] - [ 0.0000050700000000, -0.0000133200000000, -0.0004246200000000 ] - [ 0.0000141300000000, -0.0000123500000000, -0.0004191400000000 ] - [ 0.0000093400000000, -0.0000008400000000, -0.0004161500000000 ] - [ 0.0000107000000000, 0.0000046200000000, -0.0004129400000000 ] - [ 0.0000168500000000, 0.0000046200000000, 0.0004040400000000 ] - [ 0.0000017800000000, -0.0000018400000000, 0.0004674400000000 ] - [ 0.0000160200000000, -0.0000075100000000, 0.0004213100000000 ] - [ 0.0000041100000000, -0.0000164800000000, 0.0004339100000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000749500000000, 0.0000432700000000, 0.0005804100000000 ] - [ -0.0000749500000000, 0.0000432700000000, 0.0005804100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002184000000000 ] - [ 0.0000000000000000, -0.0000865500000000, 0.0005804100000000 ] - [ 0.0000006300000000, -0.0000003600000000, -0.0000960700000000 ] - [ -0.0000006300000000, -0.0000003600000000, -0.0000960700000000 ] - [ 0.0000000000000000, 0.0000007200000000, -0.0000960700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000962900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001391300000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0001314800000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0001314800000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0001314800000000 ] - [ 0.0000059000000000, 0.0000034100000000, 0.0001491500000000 ] - [ -0.0000059000000000, 0.0000034100000000, 0.0001491500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001459800000000 ] - [ 0.0000000000000000, -0.0000068100000000, 0.0001491500000000 ] - [ -0.0000003000000000, 0.0000001700000000, 0.0002521500000000 ] - [ 0.0000003000000000, 0.0000001700000000, 0.0002521500000000 ] - [ 0.0000000000000000, -0.0000003500000000, 0.0002521500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002432200000000 ] - [ 0.0000000600000000, 0.0000000400000000, -0.0000418200000000 ] - [ -0.0000000600000000, 0.0000000400000000, -0.0000418200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000414700000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0000418200000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0006950700000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0006950700000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0006950700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006944800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0740498500000000 ] - [ 0.0000000000000000, -0.0036765900000000, -0.0059796100000000 ] - [ 0.0031840200000000, 0.0018383000000000, -0.0059796100000000 ] - [ -0.0031840200000000, 0.0018383000000000, -0.0059796100000000 ] - [ -0.0014868500000000, 0.0008584300000000, 0.0014923800000000 ] - [ 0.0014868500000000, 0.0008584300000000, 0.0014923800000000 ] - [ 0.0000000000000000, -0.0017168600000000, 0.0014923800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007709100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003495500000000 ] - [ 0.0000000000000000, -0.0000001900000000, 0.0003443700000000 ] - [ 0.0000001600000000, 0.0000000900000000, 0.0003443700000000 ] - [ -0.0000001600000000, 0.0000000900000000, 0.0003443700000000 ] - [ 0.0000005400000000, 0.0000003100000000, 0.0003271100000000 ] - [ -0.0000005400000000, 0.0000003100000000, 0.0003271100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003270800000000 ] - [ 0.0000000000000000, -0.0000006300000000, 0.0003271100000000 ] - [ -0.0001761200000000, -0.0001016800000000, 0.0003168000000000 ] - [ 0.0001761200000000, -0.0001016800000000, 0.0003168000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002196000000000 ] - [ 0.0000000000000000, 0.0002033700000000, 0.0003168000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001901800000000 ] - [ 0.0000000000000000, -0.0000164800000000, 0.0001886400000000 ] - [ 0.0000142800000000, 0.0000082400000000, 0.0001886400000000 ] - [ -0.0000142800000000, 0.0000082400000000, 0.0001886400000000 ] - [ 0.0004949000000000, -0.0002857300000000, 0.0006419600000000 ] - [ -0.0004949000000000, -0.0002857300000000, 0.0006419600000000 ] - [ 0.0000000000000000, 0.0005714600000000, 0.0006419600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002921700000000 ] - [ 0.0061729700000000, 0.0035639700000000, 0.0015500300000000 ] - [ -0.0061729700000000, 0.0035639700000000, 0.0015500300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006989400000000 ] - [ 0.0000000000000000, -0.0071279400000000, 0.0015500300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002813400000000 ] - [ 0.0000000000000000, -0.0000147100000000, -0.0002684800000000 ] - [ 0.0000127400000000, 0.0000073500000000, -0.0002684800000000 ] - [ -0.0000127400000000, 0.0000073500000000, -0.0002684800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000032300000000 ] - [ 0.0000000000000000, 0.0000023200000000, -0.0000061100000000 ] - [ -0.0000020100000000, -0.0000011600000000, -0.0000061100000000 ] - [ 0.0000020100000000, -0.0000011600000000, -0.0000061100000000 ] - [ 0.0000010700000000, 0.0000006200000000, -0.0006699600000000 ] - [ -0.0000010700000000, 0.0000006200000000, -0.0006699600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006680900000000 ] - [ 0.0000000000000000, -0.0000012300000000, -0.0006699600000000 ] - [ 0.0000017300000000, -0.0000010000000000, -0.0001870500000000 ] - [ -0.0000017300000000, -0.0000010000000000, -0.0001870500000000 ] - [ 0.0000000000000000, 0.0000020000000000, -0.0001870500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001876300000000 ] - [ -0.0000036500000000, 0.0000021100000000, -0.0003622500000000 ] - [ 0.0000036500000000, 0.0000021100000000, -0.0003622500000000 ] - [ 0.0000000000000000, -0.0000042100000000, -0.0003622500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003380300000000 ] - [ -0.0000004700000000, -0.0000002700000000, -0.0001848600000000 ] - [ 0.0000004700000000, -0.0000002700000000, -0.0001848600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001837200000000 ] - [ 0.0000000000000000, 0.0000005500000000, -0.0001848600000000 ] - [ -0.0127441700000000, 0.0073578500000000, 0.0101868000000000 ] - [ 0.0127441700000000, 0.0073578500000000, 0.0101868000000000 ] - [ 0.0000000000000000, -0.0147157000000000, 0.0101868000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027660800000000 ] - [ 0.0000388400000000, 0.0000224200000000, 0.0000688700000000 ] - [ -0.0000388400000000, 0.0000224200000000, 0.0000688700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001047000000000 ] - [ 0.0000000000000000, -0.0000448400000000, 0.0000688700000000 ] - [ -0.0000460200000000, 0.0000265700000000, -0.0000876100000000 ] - [ 0.0000460200000000, 0.0000265700000000, -0.0000876100000000 ] - [ 0.0000000000000000, -0.0000531400000000, -0.0000876100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006454100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0459242600000000 ] - [ 0.0000000000000000, 0.0000888100000000, 0.0027648000000000 ] - [ -0.0000769100000000, -0.0000444000000000, 0.0027648000000000 ] - [ 0.0000769100000000, -0.0000444000000000, 0.0027648000000000 ] - [ 0.0002243900000000, 0.0001295500000000, 0.0000516500000000 ] - [ -0.0002243900000000, 0.0001295500000000, 0.0000516500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009772300000000 ] - [ 0.0000000000000000, -0.0002591000000000, 0.0000516500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003055100000000 ] - [ 0.0000000000000000, -0.0000020900000000, -0.0003095300000000 ] - [ 0.0000018100000000, 0.0000010400000000, -0.0003095300000000 ] - [ -0.0000018100000000, 0.0000010400000000, -0.0003095300000000 ] - [ -0.0010656700000000, -0.0006152600000000, -0.0003452800000000 ] - [ 0.0010656700000000, -0.0006152600000000, -0.0003452800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010021400000000 ] - [ 0.0000000000000000, 0.0012305200000000, -0.0003452800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004690700000000 ] - [ 0.0000000000000000, -0.0000482600000000, -0.0005270600000000 ] - [ 0.0000418000000000, 0.0000241300000000, -0.0005270600000000 ] - [ -0.0000418000000000, 0.0000241300000000, -0.0005270600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008206400000000 ] - [ 0.0000000000000000, 0.0000008000000000, -0.0008045600000000 ] - [ -0.0000006900000000, -0.0000004000000000, -0.0008045600000000 ] - [ 0.0000006900000000, -0.0000004000000000, -0.0008045600000000 ] - [ 0.0000008100000000, -0.0000004700000000, -0.0008640400000000 ] - [ -0.0000008100000000, -0.0000004700000000, -0.0008640400000000 ] - [ 0.0000000000000000, 0.0000009400000000, -0.0008640400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008651500000000 ] - [ 0.0000016600000000, 0.0000009600000000, -0.0000470700000000 ] - [ -0.0000016600000000, 0.0000009600000000, -0.0000470700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000498200000000 ] - [ 0.0000000000000000, -0.0000019200000000, -0.0000470700000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000775000000000, -0.0000447400000000, -0.0005657100000000 ] - [ 0.0000775000000000, -0.0000447400000000, -0.0005657100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002060500000000 ] - [ 0.0000000000000000, 0.0000894900000000, -0.0005657100000000 ] - [ -0.0000176100000000, 0.0000101600000000, -0.0010232800000000 ] - [ 0.0000176100000000, 0.0000101600000000, -0.0010232800000000 ] - [ 0.0000000000000000, -0.0000203300000000, -0.0010232800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010148000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008415600000000 ] - [ 0.0000000000000000, -0.0000016900000000, -0.0008241600000000 ] - [ 0.0000014600000000, 0.0000008400000000, -0.0008241600000000 ] - [ -0.0000014600000000, 0.0000008400000000, -0.0008241600000000 ] - [ -0.0000142500000000, -0.0000082300000000, -0.0007683100000000 ] - [ 0.0000142500000000, -0.0000082300000000, -0.0007683100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007851300000000 ] - [ 0.0000000000000000, 0.0000164600000000, -0.0007683100000000 ] - [ 0.0000016600000000, -0.0000009600000000, -0.0006827200000000 ] - [ -0.0000016600000000, -0.0000009600000000, -0.0006827200000000 ] - [ 0.0000000000000000, 0.0000019200000000, -0.0006827200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006603600000000 ] - [ -0.0000017600000000, -0.0000010200000000, -0.0009401900000000 ] - [ 0.0000017600000000, -0.0000010200000000, -0.0009401900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009446000000000 ] - [ 0.0000000000000000, 0.0000020300000000, -0.0009401900000000 ] - [ -0.0000036700000000, 0.0000021200000000, -0.0001950900000000 ] - [ 0.0000036700000000, 0.0000021200000000, -0.0001950900000000 ] - [ 0.0000000000000000, -0.0000042400000000, -0.0001950900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001975400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0768613000000000 ] - [ 0.0000000000000000, 0.0036573400000000, 0.0062255400000000 ] - [ -0.0031673500000000, -0.0018286700000000, 0.0062255400000000 ] - [ 0.0031673500000000, -0.0018286700000000, 0.0062255400000000 ] - [ 0.0014643200000000, -0.0008454200000000, -0.0014290800000000 ] - [ -0.0014643200000000, -0.0008454200000000, -0.0014290800000000 ] - [ 0.0000000000000000, 0.0016908500000000, -0.0014290800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008102500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006091400000000 ] - [ 0.0000000000000000, 0.0000156600000000, -0.0006144200000000 ] - [ -0.0000135700000000, -0.0000078300000000, -0.0006144200000000 ] - [ 0.0000135700000000, -0.0000078300000000, -0.0006144200000000 ] - [ 0.0000087000000000, 0.0000050200000000, -0.0006089500000000 ] - [ -0.0000087000000000, 0.0000050200000000, -0.0006089500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006158800000000 ] - [ 0.0000000000000000, -0.0000100400000000, -0.0006089500000000 ] - [ 0.0001789300000000, 0.0001033100000000, -0.0006535900000000 ] - [ -0.0001789300000000, 0.0001033100000000, -0.0006535900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005742900000000 ] - [ 0.0000000000000000, -0.0002066100000000, -0.0006535900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007400800000000 ] - [ 0.0000000000000000, 0.0000295900000000, -0.0007529800000000 ] - [ -0.0000256300000000, -0.0000148000000000, -0.0007529800000000 ] - [ 0.0000256300000000, -0.0000148000000000, -0.0007529800000000 ] - [ -0.0004982600000000, 0.0002876700000000, -0.0005796800000000 ] - [ 0.0004982600000000, 0.0002876700000000, -0.0005796800000000 ] - [ 0.0000000000000000, -0.0005753400000000, -0.0005796800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002291600000000 ] - [ -0.0061763200000000, -0.0035659000000000, -0.0013668100000000 ] - [ 0.0061763200000000, -0.0035659000000000, -0.0013668100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009001400000000 ] - [ 0.0000000000000000, 0.0071318100000000, -0.0013668100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011943900000000 ] - [ 0.0000000000000000, 0.0000348200000000, -0.0012069800000000 ] - [ -0.0000301600000000, -0.0000174100000000, -0.0012069800000000 ] - [ 0.0000301600000000, -0.0000174100000000, -0.0012069800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009154000000000 ] - [ 0.0000000000000000, -0.0000241000000000, 0.0009368300000000 ] - [ 0.0000208700000000, 0.0000120500000000, 0.0009368300000000 ] - [ -0.0000208700000000, 0.0000120500000000, 0.0009368300000000 ] - [ -0.0000092100000000, -0.0000053200000000, 0.0002179300000000 ] - [ 0.0000092100000000, -0.0000053200000000, 0.0002179300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002002700000000 ] - [ 0.0000000000000000, 0.0000106400000000, 0.0002179300000000 ] - [ -0.0000086500000000, 0.0000050000000000, 0.0007389000000000 ] - [ 0.0000086500000000, 0.0000050000000000, 0.0007389000000000 ] - [ 0.0000000000000000, -0.0000099900000000, 0.0007389000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007463600000000 ] - [ 0.0000094400000000, -0.0000054500000000, 0.0005858600000000 ] - [ -0.0000094400000000, -0.0000054500000000, 0.0005858600000000 ] - [ 0.0000000000000000, 0.0000109000000000, 0.0005858600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005708400000000 ] - [ -0.0000018000000000, -0.0000010400000000, 0.0006858400000000 ] - [ 0.0000018000000000, -0.0000010400000000, 0.0006858400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006961400000000 ] - [ 0.0000000000000000, 0.0000020800000000, 0.0006858400000000 ] - [ 0.0126972800000000, -0.0073307800000000, -0.0096331900000000 ] - [ -0.0126972800000000, -0.0073307800000000, -0.0096331900000000 ] - [ 0.0000000000000000, 0.0146615600000000, -0.0096331900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021239600000000 ] - [ -0.0000367500000000, -0.0000212200000000, 0.0010103300000000 ] - [ 0.0000367500000000, -0.0000212200000000, 0.0010103300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009851300000000 ] - [ 0.0000000000000000, 0.0000424400000000, 0.0010103300000000 ] - [ 0.0000420500000000, -0.0000242800000000, 0.0006037900000000 ] - [ -0.0000420500000000, -0.0000242800000000, 0.0006037900000000 ] - [ 0.0000000000000000, 0.0000485600000000, 0.0006037900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011552000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0481924000000000 ] - [ 0.0000000000000000, -0.0000864100000000, -0.0024230400000000 ] - [ 0.0000748300000000, 0.0000432000000000, -0.0024230400000000 ] - [ -0.0000748300000000, 0.0000432000000000, -0.0024230400000000 ] - [ -0.0002203800000000, -0.0001272400000000, 0.0007945100000000 ] - [ 0.0002203800000000, -0.0001272400000000, 0.0007945100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001355900000000 ] - [ 0.0000000000000000, 0.0002544800000000, 0.0007945100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006528600000000 ] - [ 0.0000000000000000, 0.0000125500000000, 0.0006569900000000 ] - [ -0.0000108700000000, -0.0000062800000000, 0.0006569900000000 ] - [ 0.0000108700000000, -0.0000062800000000, 0.0006569900000000 ] - [ 0.0010591300000000, 0.0006114900000000, 0.0013094300000000 ] - [ -0.0010591300000000, 0.0006114900000000, 0.0013094300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000295200000000 ] - [ 0.0000000000000000, -0.0012229800000000, 0.0013094300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003794800000000 ] - [ 0.0000000000000000, 0.0000303000000000, 0.0004354600000000 ] - [ -0.0000262400000000, -0.0000151500000000, 0.0004354600000000 ] - [ 0.0000262400000000, -0.0000151500000000, 0.0004354600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001403600000000 ] - [ 0.0000000000000000, -0.0000061700000000, 0.0001201700000000 ] - [ 0.0000053400000000, 0.0000030800000000, 0.0001201700000000 ] - [ -0.0000053400000000, 0.0000030800000000, 0.0001201700000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0000941400000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0000941400000000 ] - [ 0.0000000000000000, -0.0000002100000000, 0.0000941400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001036300000000 ] - [ -0.0000126900000000, -0.0000073300000000, 0.0008771700000000 ] - [ 0.0000126900000000, -0.0000073300000000, 0.0008771700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009029500000000 ] - [ 0.0000000000000000, 0.0000146500000000, 0.0008771700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001434000000000, 0.0000192700000000, -0.0000504300000000 ] - [ 0.0005291400000000, 0.0000172900000000, -0.0000367900000000 ] - [ -0.0003061900000000, 0.0000878700000000, -0.0062112400000000 ] - [ -0.0003014500000000, -0.0000974200000000, 0.0061383100000000 ] - [ -0.0000202900000000, 0.0000012500000000, -0.0005728300000000 ] - [ -0.0000022100000000, 0.0000012600000000, -0.0005724100000000 ] - [ -0.0000110800000000, 0.0000086200000000, -0.0005810100000000 ] - [ -0.0000112300000000, 0.0000176000000000, -0.0005866500000000 ] - [ -0.0000108900000000, -0.0000013300000000, -0.0003151100000000 ] - [ -0.0000116900000000, -0.0000095700000000, -0.0003070700000000 ] - [ -0.0000035200000000, 0.0000209300000000, -0.0003067900000000 ] - [ -0.0000188100000000, 0.0000200400000000, -0.0003252100000000 ] - [ -0.0000072500000000, 0.0000091400000000, -0.0003743700000000 ] - [ -0.0000125600000000, 0.0000156900000000, -0.0003735600000000 ] - [ -0.0000170300000000, 0.0000042400000000, -0.0003771600000000 ] - [ -0.0000051600000000, 0.0000013900000000, -0.0003666000000000 ] - [ 0.0000411500000000, 0.0000026500000000, -0.0001986100000000 ] - [ -0.0000632400000000, -0.0000087300000000, -0.0001900700000000 ] - [ -0.0000055200000000, 0.0000460200000000, -0.0000220800000000 ] - [ -0.0000245100000000, -0.0000107800000000, -0.0003637200000000 ] - [ -0.0000077600000000, 0.0000229400000000, -0.0005398600000000 ] - [ -0.0000146300000000, 0.0000261300000000, -0.0005466600000000 ] - [ -0.0000126200000000, -0.0000083700000000, -0.0005452800000000 ] - [ -0.0000088800000000, -0.0000116700000000, -0.0005445700000000 ] - [ -0.0000127800000000, 0.0000027400000000, 0.0002375500000000 ] - [ -0.0000096600000000, -0.0000026100000000, 0.0002407600000000 ] - [ -0.0000066700000000, 0.0000132800000000, 0.0002302000000000 ] - [ -0.0000152400000000, 0.0000148100000000, 0.0002194800000000 ] - [ -0.0003037300000000, 0.0000775600000000, -0.0013526200000000 ] - [ -0.0003042100000000, -0.0000794300000000, 0.0015873400000000 ] - [ -0.0001677800000000, 0.0000111200000000, 0.0001304300000000 ] - [ 0.0005536400000000, 0.0000127600000000, 0.0001296100000000 ] - [ -0.0717987700000000, -0.0010482800000000, -0.0006284600000000 ] - [ 0.0113340500000000, 0.0000411900000000, 0.0000346700000000 ] - [ -0.0006216200000000, -0.0068792000000000, 0.0032026200000000 ] - [ -0.0005906100000000, 0.0068895600000000, -0.0031445500000000 ] - [ -0.0000138000000000, -0.0000070700000000, -0.0000981200000000 ] - [ -0.0000088400000000, -0.0000053000000000, -0.0000971200000000 ] - [ -0.0000127300000000, 0.0000197900000000, -0.0000776900000000 ] - [ -0.0000100800000000, 0.0000228700000000, -0.0000837700000000 ] - [ -0.0000011200000000, -0.0000109700000000, -0.0001624000000000 ] - [ -0.0000213000000000, 0.0000087900000000, -0.0001772600000000 ] - [ -0.0000273500000000, 0.0000214000000000, -0.0001318200000000 ] - [ 0.0000065500000000, 0.0000098700000000, -0.0001892400000000 ] - [ 0.0000131300000000, -0.0000250900000000, -0.0002416400000000 ] - [ 0.0000247000000000, -0.0000366800000000, -0.0002443700000000 ] - [ 0.0000295300000000, 0.0000071500000000, -0.0002406600000000 ] - [ 0.0000105800000000, 0.0000138000000000, -0.0002500600000000 ] - [ -0.0000187000000000, 0.0002395100000000, 0.0002048600000000 ] - [ -0.0000108100000000, -0.0002303600000000, -0.0007721000000000 ] - [ 0.0003922600000000, 0.0000076700000000, -0.0002751400000000 ] - [ -0.0005288800000000, 0.0000121700000000, -0.0002770700000000 ] - [ 0.0000284600000000, -0.0000034100000000, 0.0001625900000000 ] - [ -0.0000498700000000, 0.0000066900000000, 0.0001638300000000 ] - [ -0.0000216300000000, 0.0000322100000000, 0.0001528900000000 ] - [ -0.0000064400000000, -0.0000087600000000, 0.0001371500000000 ] - [ 0.0003692300000000, 0.0000124600000000, 0.0000945300000000 ] - [ -0.0005055700000000, 0.0000113400000000, 0.0001017400000000 ] - [ -0.0000153200000000, 0.0002227500000000, 0.0000267500000000 ] - [ -0.0000141500000000, -0.0002210100000000, 0.0001753500000000 ] - [ 0.0000190400000000, -0.0000021800000000, -0.0006951400000000 ] - [ 0.0000189700000000, -0.0000210800000000, -0.0007000600000000 ] - [ 0.0000341400000000, -0.0000099400000000, -0.0006880000000000 ] - [ 0.0000046300000000, -0.0000100600000000, -0.0006999100000000 ] - [ 0.0000123100000000, -0.0000070500000000, 0.0004684600000000 ] - [ 0.0000082600000000, -0.0000017100000000, 0.0004679000000000 ] - [ 0.0000058400000000, -0.0000064700000000, 0.0004538400000000 ] - [ 0.0000149400000000, -0.0000066200000000, 0.0004590100000000 ] - [ 0.0000112800000000, -0.0000042800000000, -0.0002029100000000 ] - [ 0.0000102600000000, -0.0000056400000000, -0.0001958000000000 ] - [ 0.0000130400000000, -0.0000057300000000, -0.0001885000000000 ] - [ 0.0000087600000000, -0.0000057600000000, -0.0001950100000000 ] - [ 0.0000098800000000, -0.0000064000000000, 0.0002680000000000 ] - [ 0.0000112400000000, 0.0000004700000000, 0.0002741500000000 ] - [ 0.0000049700000000, -0.0000091300000000, 0.0002736900000000 ] - [ 0.0000164000000000, -0.0000087800000000, 0.0002722300000000 ] - [ 0.0000455700000000, -0.0000058600000000, 0.0001075500000000 ] - [ -0.0000238000000000, -0.0000030500000000, 0.0001070000000000 ] - [ -0.0000214800000000, -0.0000027900000000, -0.0003428600000000 ] - [ -0.0000166700000000, -0.0000096900000000, 0.0005416300000000 ] - [ 0.0000122400000000, -0.0000002700000000, 0.0003113200000000 ] - [ 0.0000091800000000, -0.0000064700000000, 0.0003074600000000 ] - [ 0.0000161900000000, -0.0000090900000000, 0.0003072200000000 ] - [ 0.0000037100000000, -0.0000068500000000, 0.0003050000000000 ] - [ 0.0029889200000000, -0.0000077200000000, 0.0004437700000000 ] - [ -0.0011809200000000, -0.0000024200000000, 0.0003067600000000 ] - [ 0.0000348500000000, 0.0006925200000000, -0.0004003900000000 ] - [ 0.0000345000000000, -0.0007103800000000, 0.0010095300000000 ] - [ 0.0000001700000000, 0.0000088300000000, 0.0005513500000000 ] - [ 0.0000009100000000, 0.0000064600000000, 0.0005576000000000 ] - [ -0.0000022900000000, -0.0000005900000000, 0.0005587900000000 ] - [ -0.0000025300000000, -0.0000063700000000, 0.0005565800000000 ] - [ -0.0000087800000000, -0.0000010000000000, 0.0002508100000000 ] - [ 0.0000016700000000, -0.0000002400000000, 0.0002625700000000 ] - [ 0.0000024000000000, 0.0000011700000000, 0.0002597000000000 ] - [ -0.0000022400000000, 0.0000049100000000, 0.0002272500000000 ] - [ 0.0002834300000000, -0.0001565000000000, -0.0005029100000000 ] - [ 0.0002873800000000, 0.0001487900000000, 0.0009276300000000 ] - [ 0.0000192500000000, -0.0000046000000000, 0.0001979200000000 ] - [ -0.0000833700000000, -0.0000058600000000, 0.0002075500000000 ] - [ 0.0015729200000000, 0.0001275300000000, 0.0003773600000000 ] - [ -0.0004585000000000, -0.0000126900000000, 0.0004292200000000 ] - [ 0.0292108800000000, -0.0158783200000000, -0.0106317800000000 ] - [ 0.0304485700000000, 0.0167553700000000, 0.0121187600000000 ] - [ 0.0000126800000000, -0.0000069500000000, 0.0001900600000000 ] - [ 0.0000069400000000, -0.0000016100000000, 0.0001350900000000 ] - [ 0.0000032800000000, -0.0000064800000000, 0.0001509800000000 ] - [ 0.0000162100000000, -0.0000091000000000, 0.0001491600000000 ] - [ -0.0000636600000000, 0.0000000200000000, 0.0004268800000000 ] - [ 0.0001279300000000, -0.0000019000000000, 0.0004240200000000 ] - [ 0.0000058400000000, -0.0000494500000000, 0.0004784100000000 ] - [ 0.0000096300000000, 0.0000308400000000, 0.0003658700000000 ] - [ 0.0000040900000000, 0.0003967900000000, -0.0009561800000000 ] - [ 0.0000026000000000, -0.0004066000000000, 0.0008979200000000 ] - [ 0.0007002000000000, -0.0000044200000000, -0.0000421900000000 ] - [ -0.0015353400000000, -0.0000042300000000, -0.0000206500000000 ] - [ 0.0000060100000000, -0.0000014300000000, -0.0003746400000000 ] - [ 0.0000110100000000, 0.0000003000000000, -0.0003632700000000 ] - [ 0.0000095900000000, -0.0000114900000000, -0.0003758900000000 ] - [ 0.0000116100000000, -0.0000098000000000, -0.0003718200000000 ] - [ 0.0000117300000000, -0.0000045600000000, -0.0004098600000000 ] - [ 0.0000108500000000, -0.0000076800000000, -0.0004218400000000 ] - [ 0.0000133100000000, -0.0000059900000000, -0.0004334300000000 ] - [ 0.0000085400000000, -0.0000067000000000, -0.0004389400000000 ] - [ 0.0000327200000000, -0.0000059000000000, 0.0004108700000000 ] - [ -0.0000175300000000, -0.0000104200000000, 0.0004125700000000 ] - [ 0.0000142900000000, 0.0000095000000000, 0.0003534300000000 ] - [ 0.0000065400000000, -0.0000149800000000, 0.0004705900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0017165400000000, 0.0014642800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007982700000000 ] - [ -0.0014865600000000, 0.0008582700000000, 0.0014642800000000 ] - [ 0.0014865600000000, 0.0008582700000000, 0.0014642800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000909000000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0000946800000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0000946800000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0000946800000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0001292600000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0001292600000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0001292600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001315600000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0001482800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001487100000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0001482800000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0001482800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002544000000000 ] - [ 0.0000000000000000, -0.0000164700000000, 0.0002533200000000 ] - [ 0.0000142600000000, 0.0000082300000000, 0.0002533200000000 ] - [ -0.0000142600000000, 0.0000082300000000, 0.0002533200000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0000408400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000425600000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0000408400000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0000408400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007032300000000 ] - [ 0.0000000000000000, -0.0000004300000000, 0.0006965000000000 ] - [ 0.0000003700000000, 0.0000002100000000, 0.0006965000000000 ] - [ -0.0000003700000000, 0.0000002100000000, 0.0006965000000000 ] - [ -0.0061727300000000, 0.0035638300000000, 0.0015622200000000 ] - [ 0.0061727300000000, 0.0035638300000000, 0.0015622200000000 ] - [ 0.0000000000000000, -0.0071276500000000, 0.0015622200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006817200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0741001600000000 ] - [ 0.0000000000000000, -0.0036762900000000, -0.0060712500000000 ] - [ 0.0031837600000000, 0.0018381500000000, -0.0060712500000000 ] - [ -0.0031837600000000, 0.0018381500000000, -0.0060712500000000 ] - [ 0.0000001600000000, -0.0000001000000000, 0.0003422700000000 ] - [ -0.0000001600000000, -0.0000001000000000, 0.0003422700000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0003422700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003425400000000 ] - [ 0.0000000000000000, 0.0000010100000000, 0.0003282800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003212500000000 ] - [ 0.0000008700000000, -0.0000005000000000, 0.0003282800000000 ] - [ -0.0000008700000000, -0.0000005000000000, 0.0003282800000000 ] - [ 0.0000000000000000, -0.0000340300000000, 0.0002822900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003145300000000 ] - [ -0.0000294700000000, 0.0000170200000000, 0.0002822900000000 ] - [ 0.0000294700000000, 0.0000170200000000, 0.0002822900000000 ] - [ -0.0000750000000000, 0.0000433000000000, 0.0003039700000000 ] - [ 0.0000750000000000, 0.0000433000000000, 0.0003039700000000 ] - [ 0.0000000000000000, -0.0000866000000000, 0.0003039700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000581500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005171600000000 ] - [ 0.0000000000000000, -0.0001888500000000, 0.0005220000000000 ] - [ 0.0001635500000000, 0.0000944200000000, 0.0005220000000000 ] - [ -0.0001635500000000, 0.0000944200000000, 0.0005220000000000 ] - [ 0.0000000000000000, 0.0005756200000000, 0.0006860900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003264100000000 ] - [ 0.0004985000000000, -0.0002878100000000, 0.0006860900000000 ] - [ -0.0004985000000000, -0.0002878100000000, 0.0006860900000000 ] - [ -0.0000006100000000, 0.0000003500000000, -0.0002724900000000 ] - [ 0.0000006100000000, 0.0000003500000000, -0.0002724900000000 ] - [ 0.0000000000000000, -0.0000007100000000, -0.0002724900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002704800000000 ] - [ -0.0000057300000000, 0.0000033100000000, -0.0000087200000000 ] - [ 0.0000057300000000, 0.0000033100000000, -0.0000087200000000 ] - [ 0.0000000000000000, -0.0000066200000000, -0.0000087200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000166600000000 ] - [ 0.0000000000000000, -0.0000071900000000, -0.0006551400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006621800000000 ] - [ -0.0000062300000000, 0.0000035900000000, -0.0006551400000000 ] - [ 0.0000062300000000, 0.0000035900000000, -0.0006551400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001943800000000 ] - [ 0.0000000000000000, -0.0000138700000000, -0.0001829200000000 ] - [ 0.0000120100000000, 0.0000069400000000, -0.0001829200000000 ] - [ -0.0000120100000000, 0.0000069400000000, -0.0001829200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003156400000000 ] - [ 0.0000000000000000, -0.0000412800000000, -0.0003841100000000 ] - [ 0.0000357500000000, 0.0000206400000000, -0.0003841100000000 ] - [ -0.0000357500000000, 0.0000206400000000, -0.0003841100000000 ] - [ 0.0000000000000000, -0.0000046100000000, -0.0001589000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001584100000000 ] - [ -0.0000040000000000, 0.0000023100000000, -0.0001589000000000 ] - [ 0.0000040000000000, 0.0000023100000000, -0.0001589000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0460541500000000 ] - [ 0.0000000000000000, 0.0000913000000000, 0.0029026900000000 ] - [ -0.0000790700000000, -0.0000456500000000, 0.0029026900000000 ] - [ 0.0000790700000000, -0.0000456500000000, 0.0029026900000000 ] - [ 0.0000000000000000, 0.0000083800000000, 0.0000889000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000936200000000 ] - [ 0.0000072600000000, -0.0000041900000000, 0.0000889000000000 ] - [ -0.0000072600000000, -0.0000041900000000, 0.0000889000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001826800000000 ] - [ 0.0000000000000000, 0.0000273300000000, -0.0002527700000000 ] - [ -0.0000236600000000, -0.0000136600000000, -0.0002527700000000 ] - [ 0.0000236600000000, -0.0000136600000000, -0.0002527700000000 ] - [ 0.0010668900000000, -0.0006159700000000, -0.0006169600000000 ] - [ -0.0010668900000000, -0.0006159700000000, -0.0006169600000000 ] - [ 0.0000000000000000, 0.0012319400000000, -0.0006169600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007227200000000 ] - [ 0.0000000000000000, -0.0147086800000000, 0.0102941100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028750900000000 ] - [ -0.0127380900000000, 0.0073543400000000, 0.0102941100000000 ] - [ 0.0127380900000000, 0.0073543400000000, 0.0102941100000000 ] - [ 0.0000013300000000, -0.0000007700000000, -0.0003117000000000 ] - [ -0.0000013300000000, -0.0000007700000000, -0.0003117000000000 ] - [ 0.0000000000000000, 0.0000015400000000, -0.0003117000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003299900000000 ] - [ 0.0000000000000000, -0.0000860000000000, 0.0000896900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004623900000000 ] - [ -0.0000744800000000, 0.0000430000000000, 0.0000896900000000 ] - [ 0.0000744800000000, 0.0000430000000000, 0.0000896900000000 ] - [ -0.0002245600000000, 0.0001296500000000, -0.0004040700000000 ] - [ 0.0002245600000000, 0.0001296500000000, -0.0004040700000000 ] - [ 0.0000000000000000, -0.0002593000000000, -0.0004040700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005278200000000 ] - [ 0.0000024800000000, -0.0000014300000000, -0.0008019400000000 ] - [ -0.0000024800000000, -0.0000014300000000, -0.0008019400000000 ] - [ 0.0000000000000000, 0.0000028600000000, -0.0008019400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007989500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008740600000000 ] - [ 0.0000000000000000, -0.0000059900000000, -0.0008703600000000 ] - [ 0.0000051900000000, 0.0000030000000000, -0.0008703600000000 ] - [ -0.0000051900000000, 0.0000030000000000, -0.0008703600000000 ] - [ 0.0000000000000000, 0.0000035000000000, -0.0000564100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000283000000000 ] - [ 0.0000030300000000, -0.0000017500000000, -0.0000564100000000 ] - [ -0.0000030300000000, -0.0000017500000000, -0.0000564100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0016919800000000, -0.0014643600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007802000000000 ] - [ 0.0014653000000000, -0.0008459900000000, -0.0014643600000000 ] - [ -0.0014653000000000, -0.0008459900000000, -0.0014643600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010195500000000 ] - [ 0.0000000000000000, -0.0000018700000000, -0.0010167700000000 ] - [ 0.0000016200000000, 0.0000009300000000, -0.0010167700000000 ] - [ -0.0000016200000000, 0.0000009300000000, -0.0010167700000000 ] - [ 0.0000007500000000, -0.0000004300000000, -0.0007903400000000 ] - [ -0.0000007500000000, -0.0000004300000000, -0.0007903400000000 ] - [ 0.0000000000000000, 0.0000008700000000, -0.0007903400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007914600000000 ] - [ 0.0000000000000000, 0.0000010300000000, -0.0007924000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007940100000000 ] - [ 0.0000008900000000, -0.0000005200000000, -0.0007924000000000 ] - [ -0.0000008900000000, -0.0000005200000000, -0.0007924000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006785100000000 ] - [ 0.0000000000000000, 0.0000160000000000, -0.0006820200000000 ] - [ -0.0000138500000000, -0.0000080000000000, -0.0006820200000000 ] - [ 0.0000138500000000, -0.0000080000000000, -0.0006820200000000 ] - [ 0.0000000000000000, -0.0000001600000000, -0.0009687000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009687700000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0009687000000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0009687000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002334300000000 ] - [ 0.0000000000000000, -0.0000008200000000, -0.0002287400000000 ] - [ 0.0000007100000000, 0.0000004100000000, -0.0002287400000000 ] - [ -0.0000007100000000, 0.0000004100000000, -0.0002287400000000 ] - [ 0.0061741000000000, -0.0035646200000000, -0.0013602700000000 ] - [ -0.0061741000000000, -0.0035646200000000, -0.0013602700000000 ] - [ 0.0000000000000000, 0.0071292400000000, -0.0013602700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009052800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0767358200000000 ] - [ 0.0000000000000000, 0.0036618000000000, 0.0061288400000000 ] - [ -0.0031712100000000, -0.0018309000000000, 0.0061288400000000 ] - [ 0.0031712100000000, -0.0018309000000000, 0.0061288400000000 ] - [ 0.0000006100000000, -0.0000003500000000, -0.0005794800000000 ] - [ -0.0000006100000000, -0.0000003500000000, -0.0005794800000000 ] - [ 0.0000000000000000, 0.0000007100000000, -0.0005794800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005800200000000 ] - [ 0.0000000000000000, -0.0000003000000000, -0.0006017700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005928300000000 ] - [ -0.0000002600000000, 0.0000001500000000, -0.0006017700000000 ] - [ 0.0000002600000000, 0.0000001500000000, -0.0006017700000000 ] - [ 0.0000000000000000, 0.0000340200000000, -0.0006485000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006804100000000 ] - [ 0.0000294700000000, -0.0000170100000000, -0.0006485000000000 ] - [ -0.0000294700000000, -0.0000170100000000, -0.0006485000000000 ] - [ 0.0000735600000000, -0.0000424700000000, -0.0008625900000000 ] - [ -0.0000735600000000, -0.0000424700000000, -0.0008625900000000 ] - [ 0.0000000000000000, 0.0000849400000000, -0.0008625900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005063900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003999200000000 ] - [ 0.0000000000000000, 0.0001890500000000, -0.0004051800000000 ] - [ -0.0001637200000000, -0.0000945200000000, -0.0004051800000000 ] - [ 0.0001637200000000, -0.0000945200000000, -0.0004051800000000 ] - [ 0.0000000000000000, -0.0005731400000000, -0.0004841100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001277600000000 ] - [ -0.0004963600000000, 0.0002865700000000, -0.0004841100000000 ] - [ 0.0004963600000000, 0.0002865700000000, -0.0004841100000000 ] - [ 0.0000007400000000, -0.0000004200000000, -0.0011951700000000 ] - [ -0.0000007400000000, -0.0000004200000000, -0.0011951700000000 ] - [ 0.0000000000000000, 0.0000008500000000, -0.0011951700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011966200000000 ] - [ -0.0000007000000000, 0.0000004000000000, 0.0009225600000000 ] - [ 0.0000007000000000, 0.0000004000000000, 0.0009225600000000 ] - [ 0.0000000000000000, -0.0000008100000000, 0.0009225600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009211500000000 ] - [ 0.0000000000000000, -0.0000009800000000, 0.0002590900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002592400000000 ] - [ -0.0000008500000000, 0.0000004900000000, 0.0002590900000000 ] - [ 0.0000008500000000, 0.0000004900000000, 0.0002590900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007360800000000 ] - [ 0.0000000000000000, -0.0000013500000000, 0.0007407900000000 ] - [ 0.0000011700000000, 0.0000006800000000, 0.0007407900000000 ] - [ -0.0000011700000000, 0.0000006800000000, 0.0007407900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005438700000000 ] - [ 0.0000000000000000, 0.0000493800000000, 0.0005992300000000 ] - [ -0.0000427600000000, -0.0000246900000000, 0.0005992300000000 ] - [ 0.0000427600000000, -0.0000246900000000, 0.0005992300000000 ] - [ 0.0000000000000000, -0.0000011400000000, 0.0007389900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007392900000000 ] - [ -0.0000009800000000, 0.0000005700000000, 0.0007389900000000 ] - [ 0.0000009800000000, 0.0000005700000000, 0.0007389900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0480172500000000 ] - [ 0.0000000000000000, -0.0000844200000000, -0.0022576500000000 ] - [ 0.0000731100000000, 0.0000422100000000, -0.0022576500000000 ] - [ -0.0000731100000000, 0.0000422100000000, -0.0022576500000000 ] - [ 0.0000000000000000, -0.0000074600000000, 0.0010111200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010102900000000 ] - [ -0.0000064600000000, 0.0000037300000000, 0.0010111200000000 ] - [ 0.0000064600000000, 0.0000037300000000, 0.0010111200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006619400000000 ] - [ 0.0000000000000000, -0.0000310600000000, 0.0007410300000000 ] - [ 0.0000269000000000, 0.0000155300000000, 0.0007410300000000 ] - [ -0.0000269000000000, 0.0000155300000000, 0.0007410300000000 ] - [ -0.0010680400000000, 0.0006166300000000, 0.0009659200000000 ] - [ 0.0010680400000000, 0.0006166300000000, 0.0009659200000000 ] - [ 0.0000000000000000, -0.0012332600000000, 0.0009659200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003636400000000 ] - [ 0.0000000000000000, 0.0146433700000000, -0.0095258300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020145700000000 ] - [ 0.0126815300000000, -0.0073216800000000, -0.0095258300000000 ] - [ -0.0126815300000000, -0.0073216800000000, -0.0095258300000000 ] - [ 0.0000015600000000, -0.0000009000000000, 0.0006194200000000 ] - [ -0.0000015600000000, -0.0000009000000000, 0.0006194200000000 ] - [ 0.0000000000000000, 0.0000018100000000, 0.0006194200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006169200000000 ] - [ 0.0000000000000000, 0.0000772500000000, 0.0007925800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013306700000000 ] - [ 0.0000669000000000, -0.0000386300000000, 0.0007925800000000 ] - [ -0.0000669000000000, -0.0000386300000000, 0.0007925800000000 ] - [ 0.0002244700000000, -0.0001296000000000, 0.0003408600000000 ] - [ -0.0002244700000000, -0.0001296000000000, 0.0003408600000000 ] - [ 0.0000000000000000, 0.0002591900000000, 0.0003408600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005702600000000 ] - [ -0.0000006400000000, 0.0000003700000000, 0.0001325700000000 ] - [ 0.0000006400000000, 0.0000003700000000, 0.0001325700000000 ] - [ 0.0000000000000000, -0.0000007400000000, 0.0001325700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001299400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000615800000000 ] - [ 0.0000000000000000, -0.0000005100000000, 0.0000631100000000 ] - [ 0.0000004400000000, 0.0000002500000000, 0.0000631100000000 ] - [ -0.0000004400000000, 0.0000002500000000, 0.0000631100000000 ] - [ 0.0000000000000000, 0.0000049400000000, 0.0008878400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008629600000000 ] - [ 0.0000042800000000, -0.0000024700000000, 0.0008878400000000 ] - [ -0.0000042800000000, -0.0000024700000000, 0.0008878400000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000144900000000, 0.0000091200000000, 0.0000038400000000 ] - [ -0.0000062600000000, 0.0000092800000000, 0.0000024000000000 ] - [ -0.0000110100000000, 0.0000022600000000, 0.0000037000000000 ] - [ -0.0000103600000000, 0.0000069300000000, 0.0000013500000000 ] - [ -0.0003135100000000, 0.0000898800000000, -0.0067083000000000 ] - [ -0.0002945600000000, -0.0000858000000000, 0.0056421500000000 ] - [ -0.0001519000000000, 0.0000083500000000, -0.0005380400000000 ] - [ 0.0005377100000000, 0.0000145300000000, -0.0005268100000000 ] - [ 0.0000390700000000, 0.0000049800000000, -0.0003411000000000 ] - [ -0.0000611100000000, 0.0000014900000000, -0.0003390000000000 ] - [ -0.0000118600000000, 0.0000381700000000, -0.0003246500000000 ] - [ -0.0000178400000000, -0.0000152100000000, -0.0003545300000000 ] - [ -0.0000163400000000, -0.0002157400000000, -0.0008087500000000 ] - [ -0.0000127200000000, 0.0002337700000000, 0.0001827300000000 ] - [ -0.0005101500000000, 0.0000060100000000, -0.0003155200000000 ] - [ 0.0003748300000000, 0.0000076600000000, -0.0003106000000000 ] - [ -0.0000069200000000, 0.0000016900000000, -0.0002113200000000 ] - [ -0.0000137600000000, 0.0000091900000000, -0.0002074600000000 ] - [ -0.0000168200000000, 0.0000105900000000, -0.0002084600000000 ] - [ -0.0000039200000000, 0.0000067200000000, -0.0002079400000000 ] - [ -0.0002952100000000, -0.0000723400000000, 0.0009659600000000 ] - [ -0.0003125300000000, 0.0000906400000000, -0.0019878800000000 ] - [ 0.0005488200000000, 0.0000079000000000, -0.0005054000000000 ] - [ -0.0001626600000000, -0.0000042600000000, -0.0005065900000000 ] - [ -0.0000103400000000, 0.0002327100000000, 0.0001681100000000 ] - [ -0.0000187100000000, -0.0002254500000000, 0.0003112600000000 ] - [ 0.0003822800000000, 0.0000130200000000, 0.0002374600000000 ] - [ -0.0005178200000000, 0.0000082600000000, 0.0002339800000000 ] - [ -0.0000136100000000, 0.0000097600000000, 0.0001169200000000 ] - [ -0.0000077900000000, 0.0000064000000000, 0.0001179600000000 ] - [ -0.0000075200000000, 0.0000049900000000, 0.0001169200000000 ] - [ -0.0000133600000000, 0.0000081500000000, 0.0001170400000000 ] - [ -0.0000112400000000, 0.0000068300000000, 0.0000310100000000 ] - [ -0.0000086200000000, 0.0000079400000000, 0.0000321100000000 ] - [ -0.0000109000000000, 0.0000059700000000, 0.0000315800000000 ] - [ -0.0000093500000000, 0.0000074000000000, 0.0000293000000000 ] - [ -0.0718136700000000, -0.0010375800000000, -0.0008765000000000 ] - [ 0.0113405400000000, 0.0000520700000000, -0.0001233500000000 ] - [ -0.0006211700000000, -0.0068926900000000, 0.0030491200000000 ] - [ -0.0005918600000000, 0.0068827100000000, -0.0033120800000000 ] - [ -0.0000066500000000, -0.0000007000000000, -0.0001360700000000 ] - [ -0.0000141300000000, 0.0000191600000000, -0.0001308300000000 ] - [ -0.0000289100000000, 0.0000071200000000, -0.0001362400000000 ] - [ 0.0000068500000000, 0.0000028600000000, -0.0001349400000000 ] - [ 0.0000187800000000, 0.0000005500000000, -0.0002049300000000 ] - [ 0.0000208900000000, -0.0000175200000000, -0.0001782900000000 ] - [ 0.0000346400000000, -0.0000127700000000, -0.0001911300000000 ] - [ 0.0000040100000000, -0.0000114900000000, -0.0001898200000000 ] - [ -0.0000160200000000, 0.0000080500000000, -0.0002907200000000 ] - [ -0.0000062200000000, 0.0000098000000000, -0.0002971700000000 ] - [ -0.0000123900000000, 0.0000031200000000, -0.0002949900000000 ] - [ -0.0000091100000000, 0.0000084500000000, -0.0002959300000000 ] - [ -0.0000115600000000, 0.0000057900000000, 0.0000189600000000 ] - [ -0.0000082100000000, 0.0000060200000000, 0.0000293600000000 ] - [ -0.0000103500000000, 0.0000073100000000, 0.0000255900000000 ] - [ -0.0000098000000000, 0.0000092900000000, 0.0000264000000000 ] - [ -0.0000133300000000, 0.0000071300000000, 0.0000857100000000 ] - [ -0.0000078500000000, 0.0000067800000000, 0.0000863400000000 ] - [ -0.0000095300000000, 0.0000043600000000, 0.0000859400000000 ] - [ -0.0000111200000000, 0.0000074900000000, 0.0000872100000000 ] - [ 0.0000217200000000, -0.0000094900000000, -0.0007227500000000 ] - [ 0.0000167300000000, -0.0000087400000000, -0.0007243300000000 ] - [ 0.0000137300000000, -0.0000131100000000, -0.0005563500000000 ] - [ 0.0000145000000000, -0.0000100800000000, -0.0008890200000000 ] - [ 0.0029677400000000, 0.0000053600000000, 0.0006014000000000 ] - [ -0.0011602000000000, 0.0000214900000000, 0.0004748100000000 ] - [ 0.0000252100000000, 0.0006618900000000, -0.0002479300000000 ] - [ 0.0000432000000000, -0.0007176900000000, 0.0011367700000000 ] - [ 0.0002900400000000, 0.0001546100000000, 0.0005169900000000 ] - [ 0.0002801200000000, -0.0001586000000000, -0.0009343000000000 ] - [ -0.0000782300000000, -0.0000055700000000, -0.0001810800000000 ] - [ 0.0000142000000000, -0.0000111400000000, -0.0001958100000000 ] - [ 0.0000114300000000, -0.0000432100000000, 0.0003221400000000 ] - [ 0.0000038900000000, 0.0000126800000000, 0.0002195200000000 ] - [ -0.0000408300000000, 0.0000065500000000, 0.0002753200000000 ] - [ 0.0001083300000000, 0.0000022500000000, 0.0002677400000000 ] - [ 0.0000044200000000, -0.0000069200000000, 0.0001040500000000 ] - [ 0.0000158700000000, 0.0000022300000000, 0.0001036000000000 ] - [ 0.0000019100000000, -0.0000121900000000, 0.0001020600000000 ] - [ 0.0000180500000000, -0.0000051800000000, 0.0000716900000000 ] - [ -0.0000012900000000, -0.0003988900000000, 0.0012057100000000 ] - [ 0.0000091300000000, 0.0003940900000000, -0.0006398800000000 ] - [ -0.0015242500000000, -0.0000089300000000, 0.0002920700000000 ] - [ 0.0006906500000000, -0.0000051000000000, 0.0002760300000000 ] - [ 0.0000147500000000, 0.0000031400000000, 0.0003289600000000 ] - [ 0.0000061200000000, 0.0000026300000000, 0.0003359200000000 ] - [ 0.0000107600000000, -0.0000116200000000, 0.0003099700000000 ] - [ 0.0000099800000000, -0.0000166000000000, 0.0003311200000000 ] - [ -0.0000029100000000, 0.0000305800000000, 0.0005664200000000 ] - [ 0.0000011100000000, -0.0000153500000000, 0.0005253600000000 ] - [ 0.0000346500000000, -0.0000073800000000, 0.0005525900000000 ] - [ -0.0000407500000000, -0.0000043900000000, 0.0005526200000000 ] - [ -0.0000015700000000, 0.0000091400000000, 0.0002569200000000 ] - [ -0.0000011400000000, 0.0000014700000000, 0.0002314900000000 ] - [ 0.0000045100000000, -0.0000025800000000, 0.0002293500000000 ] - [ -0.0000065500000000, -0.0000024500000000, 0.0002385600000000 ] - [ 0.0000010700000000, -0.0000056000000000, 0.0001731800000000 ] - [ 0.0000184300000000, -0.0000129100000000, 0.0001721500000000 ] - [ 0.0000164000000000, -0.0000066600000000, 0.0001836100000000 ] - [ 0.0000037200000000, 0.0000038400000000, 0.0001821900000000 ] - [ -0.0000025300000000, -0.0000020200000000, 0.0004347700000000 ] - [ 0.0000223300000000, 0.0000062500000000, 0.0004254400000000 ] - [ 0.0000024100000000, -0.0000204900000000, 0.0004332200000000 ] - [ 0.0000169300000000, -0.0000058800000000, 0.0004310700000000 ] - [ 0.0000131600000000, -0.0000061400000000, 0.0001687600000000 ] - [ 0.0000055600000000, -0.0000108300000000, 0.0001584100000000 ] - [ 0.0000165300000000, 0.0000019700000000, 0.0001819300000000 ] - [ 0.0000078600000000, -0.0000057300000000, 0.0001149400000000 ] - [ 0.0000036700000000, -0.0000018000000000, 0.0004656100000000 ] - [ 0.0000154400000000, 0.0000072100000000, 0.0004485100000000 ] - [ 0.0000019500000000, -0.0000171300000000, 0.0004465300000000 ] - [ 0.0000164800000000, -0.0000104500000000, 0.0004523200000000 ] - [ 0.0000054500000000, -0.0000023400000000, -0.0000353800000000 ] - [ 0.0000138200000000, -0.0000021200000000, -0.0000250600000000 ] - [ 0.0000098200000000, -0.0000105700000000, -0.0000355800000000 ] - [ 0.0000106900000000, -0.0000059900000000, -0.0000225200000000 ] - [ 0.0000491000000000, -0.0000039800000000, -0.0003483500000000 ] - [ -0.0000290700000000, -0.0000033900000000, -0.0003432200000000 ] - [ -0.0000216300000000, -0.0000021900000000, -0.0008035800000000 ] - [ -0.0000207200000000, -0.0000114700000000, 0.0000946300000000 ] - [ 0.0291967300000000, -0.0158875900000000, -0.0114686700000000 ] - [ 0.0304635000000000, 0.0167293200000000, 0.0112837600000000 ] - [ 0.0015889000000000, 0.0001365700000000, -0.0004533000000000 ] - [ -0.0004740200000000, 0.0000115000000000, -0.0004078200000000 ] - [ 0.0000307900000000, 0.0000089100000000, 0.0004217000000000 ] - [ -0.0000112600000000, 0.0000066100000000, 0.0004412800000000 ] - [ 0.0000123600000000, -0.0000062300000000, 0.0004166000000000 ] - [ 0.0000077200000000, -0.0000306800000000, 0.0004300900000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000002500000000, 0.0000001400000000, 0.0004558200000000 ] - [ -0.0000002500000000, 0.0000001400000000, 0.0004558200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004553900000000 ] - [ 0.0000000000000000, -0.0000002800000000, 0.0004558200000000 ] - [ -0.0014871300000000, 0.0008585900000000, 0.0009067300000000 ] - [ 0.0014871300000000, 0.0008585900000000, 0.0009067300000000 ] - [ 0.0000000000000000, -0.0017171900000000, 0.0009067300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013561900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001304100000000 ] - [ 0.0000000000000000, -0.0001894200000000, 0.0001352700000000 ] - [ 0.0001640400000000, 0.0000947100000000, 0.0001352700000000 ] - [ -0.0001640400000000, 0.0000947100000000, 0.0001352700000000 ] - [ 0.0000752500000000, 0.0000434400000000, 0.0002686200000000 ] - [ -0.0000752500000000, 0.0000434400000000, 0.0002686200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000927500000000 ] - [ 0.0000000000000000, -0.0000868900000000, 0.0002686200000000 ] - [ -0.0000062500000000, 0.0000036100000000, 0.0002461700000000 ] - [ 0.0000062500000000, 0.0000036100000000, 0.0002461700000000 ] - [ 0.0000000000000000, -0.0000072200000000, 0.0002461700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002465300000000 ] - [ 0.0061717600000000, 0.0035632700000000, 0.0009419400000000 ] - [ -0.0061717600000000, 0.0035632700000000, 0.0009419400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013015500000000 ] - [ 0.0000000000000000, -0.0071265400000000, 0.0009419400000000 ] - [ 0.0004980900000000, -0.0002875700000000, 0.0008144600000000 ] - [ -0.0004980900000000, -0.0002875700000000, 0.0008144600000000 ] - [ 0.0000000000000000, 0.0005751500000000, 0.0008144600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004540300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005814100000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0005750700000000 ] - [ 0.0000002000000000, 0.0000001200000000, 0.0005750700000000 ] - [ -0.0000002000000000, 0.0000001200000000, 0.0005750700000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0004853200000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0004853200000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0004853200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004856900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0740020200000000 ] - [ 0.0000000000000000, -0.0036761000000000, -0.0062150100000000 ] - [ 0.0031835900000000, 0.0018380500000000, -0.0062150100000000 ] - [ -0.0031835900000000, 0.0018380500000000, -0.0062150100000000 ] - [ -0.0000237700000000, -0.0000137200000000, 0.0003280600000000 ] - [ 0.0000237700000000, -0.0000137200000000, 0.0003280600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003190900000000 ] - [ 0.0000000000000000, 0.0000274500000000, 0.0003280600000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0002860900000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0002860900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002933000000000 ] - [ 0.0000000000000000, -0.0000002100000000, 0.0002860900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001857800000000 ] - [ 0.0000000000000000, 0.0000015100000000, 0.0001798200000000 ] - [ -0.0000013100000000, -0.0000007500000000, 0.0001798200000000 ] - [ 0.0000013100000000, -0.0000007500000000, 0.0001798200000000 ] - [ -0.0000002800000000, 0.0000001600000000, 0.0005212400000000 ] - [ 0.0000002800000000, 0.0000001600000000, 0.0005212400000000 ] - [ 0.0000000000000000, -0.0000003200000000, 0.0005212400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005202800000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0005613900000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0005613900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005613400000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0005613900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002657300000000 ] - [ 0.0000000000000000, -0.0000182500000000, -0.0002689600000000 ] - [ 0.0000158000000000, 0.0000091200000000, -0.0002689600000000 ] - [ -0.0000158000000000, 0.0000091200000000, -0.0002689600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0461983300000000 ] - [ 0.0000000000000000, 0.0000916600000000, 0.0030452400000000 ] - [ -0.0000793800000000, -0.0000458300000000, 0.0030452400000000 ] - [ 0.0000793800000000, -0.0000458300000000, 0.0030452400000000 ] - [ -0.0010723100000000, -0.0006191000000000, -0.0010021500000000 ] - [ 0.0010723100000000, -0.0006191000000000, -0.0010021500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003389100000000 ] - [ 0.0000000000000000, 0.0012382000000000, -0.0010021500000000 ] - [ -0.0000659500000000, 0.0000380800000000, -0.0000603700000000 ] - [ 0.0000659500000000, 0.0000380800000000, -0.0000603700000000 ] - [ 0.0000000000000000, -0.0000761600000000, -0.0000603700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006010600000000 ] - [ 0.0000010800000000, -0.0000006300000000, -0.0003580700000000 ] - [ -0.0000010800000000, -0.0000006300000000, -0.0003580700000000 ] - [ 0.0000000000000000, 0.0000012500000000, -0.0003580700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003557400000000 ] - [ 0.0002249300000000, 0.0001298600000000, -0.0000947700000000 ] - [ -0.0002249300000000, 0.0001298600000000, -0.0000947700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008271800000000 ] - [ 0.0000000000000000, -0.0002597300000000, -0.0000947700000000 ] - [ -0.0000013500000000, 0.0000007800000000, -0.0001435200000000 ] - [ 0.0000013500000000, 0.0000007800000000, -0.0001435200000000 ] - [ 0.0000000000000000, -0.0000015500000000, -0.0001435200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001434200000000 ] - [ 0.0000033500000000, 0.0000019300000000, 0.0000790100000000 ] - [ -0.0000033500000000, 0.0000019300000000, 0.0000790100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000564800000000 ] - [ 0.0000000000000000, -0.0000038700000000, 0.0000790100000000 ] - [ -0.0000011100000000, 0.0000006400000000, -0.0002223200000000 ] - [ 0.0000011100000000, 0.0000006400000000, -0.0002223200000000 ] - [ 0.0000000000000000, -0.0000012800000000, -0.0002223200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002215000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002897100000000 ] - [ 0.0000000000000000, -0.0000005500000000, -0.0002897200000000 ] - [ 0.0000004800000000, 0.0000002800000000, -0.0002897200000000 ] - [ -0.0000004800000000, 0.0000002800000000, -0.0002897200000000 ] - [ -0.0000007200000000, -0.0000004200000000, -0.0000406300000000 ] - [ 0.0000007200000000, -0.0000004200000000, -0.0000406300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000390300000000 ] - [ 0.0000000000000000, 0.0000008300000000, -0.0000406300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002544400000000 ] - [ 0.0000000000000000, 0.0000364100000000, -0.0003300000000000 ] - [ -0.0000315300000000, -0.0000182100000000, -0.0003300000000000 ] - [ 0.0000315300000000, -0.0000182100000000, -0.0003300000000000 ] - [ 0.0000002500000000, 0.0000001400000000, -0.0000204300000000 ] - [ -0.0000002500000000, 0.0000001400000000, -0.0000204300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000201700000000 ] - [ 0.0000000000000000, -0.0000002900000000, -0.0000204300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005019900000000 ] - [ 0.0000000000000000, 0.0000009100000000, -0.0005027600000000 ] - [ -0.0000007900000000, -0.0000004500000000, -0.0005027600000000 ] - [ 0.0000007900000000, -0.0000004500000000, -0.0005027600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007761100000000 ] - [ 0.0000000000000000, -0.0000499000000000, -0.0008347500000000 ] - [ 0.0000432100000000, 0.0000249500000000, -0.0008347500000000 ] - [ -0.0000432100000000, 0.0000249500000000, -0.0008347500000000 ] - [ -0.0127425900000000, 0.0073569400000000, 0.0094623200000000 ] - [ 0.0127425900000000, 0.0073569400000000, 0.0094623200000000 ] - [ 0.0000000000000000, -0.0147138700000000, 0.0094623200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020391600000000 ] - [ 0.0000048200000000, 0.0000027800000000, -0.0000442800000000 ] - [ -0.0000048200000000, 0.0000027800000000, -0.0000442800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000664300000000 ] - [ 0.0000000000000000, -0.0000055600000000, -0.0000442800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000004700000000, -0.0000002700000000, -0.0004663000000000 ] - [ 0.0000004700000000, -0.0000002700000000, -0.0004663000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004663200000000 ] - [ 0.0000000000000000, 0.0000005400000000, -0.0004663000000000 ] - [ 0.0014629400000000, -0.0008446300000000, -0.0020134000000000 ] - [ -0.0014629400000000, -0.0008446300000000, -0.0020134000000000 ] - [ 0.0000000000000000, 0.0016892600000000, -0.0020134000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002333100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007993400000000 ] - [ 0.0000000000000000, 0.0001914100000000, -0.0008017300000000 ] - [ -0.0001657600000000, -0.0000957000000000, -0.0008017300000000 ] - [ 0.0001657600000000, -0.0000957000000000, -0.0008017300000000 ] - [ -0.0000753400000000, -0.0000435000000000, -0.0009029300000000 ] - [ 0.0000753400000000, -0.0000435000000000, -0.0009029300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005476200000000 ] - [ 0.0000000000000000, 0.0000870000000000, -0.0009029300000000 ] - [ 0.0000057100000000, -0.0000032900000000, -0.0006767200000000 ] - [ -0.0000057100000000, -0.0000032900000000, -0.0006767200000000 ] - [ 0.0000000000000000, 0.0000065900000000, -0.0006767200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006760000000000 ] - [ -0.0061772600000000, -0.0035664400000000, -0.0019812800000000 ] - [ 0.0061772600000000, -0.0035664400000000, -0.0019812800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002840600000000 ] - [ 0.0000000000000000, 0.0071328900000000, -0.0019812800000000 ] - [ -0.0004982700000000, 0.0002876800000000, -0.0003504800000000 ] - [ 0.0004982700000000, 0.0002876800000000, -0.0003504800000000 ] - [ 0.0000000000000000, -0.0005753600000000, -0.0003504800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000086800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003488200000000 ] - [ 0.0000000000000000, -0.0000031400000000, -0.0003487300000000 ] - [ 0.0000027200000000, 0.0000015700000000, -0.0003487300000000 ] - [ -0.0000027200000000, 0.0000015700000000, -0.0003487300000000 ] - [ 0.0000026800000000, -0.0000015400000000, -0.0004390800000000 ] - [ -0.0000026800000000, -0.0000015400000000, -0.0004390800000000 ] - [ 0.0000000000000000, 0.0000030900000000, -0.0004390800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004410000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0765109900000000 ] - [ 0.0000000000000000, 0.0036628400000000, 0.0059863800000000 ] - [ -0.0031721100000000, -0.0018314200000000, 0.0059863800000000 ] - [ 0.0031721100000000, -0.0018314200000000, 0.0059863800000000 ] - [ 0.0000253900000000, 0.0000146600000000, -0.0005979400000000 ] - [ -0.0000253900000000, 0.0000146600000000, -0.0005979400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005876100000000 ] - [ 0.0000000000000000, -0.0000293200000000, -0.0005979400000000 ] - [ 0.0000002500000000, 0.0000001400000000, -0.0006453900000000 ] - [ -0.0000002500000000, 0.0000001400000000, -0.0006453900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006547900000000 ] - [ 0.0000000000000000, -0.0000002900000000, -0.0006453900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007433600000000 ] - [ 0.0000000000000000, -0.0000016100000000, -0.0007404500000000 ] - [ 0.0000013900000000, 0.0000008000000000, -0.0007404500000000 ] - [ -0.0000013900000000, 0.0000008000000000, -0.0007404500000000 ] - [ 0.0000013000000000, -0.0000007500000000, -0.0004073600000000 ] - [ -0.0000013000000000, -0.0000007500000000, -0.0004073600000000 ] - [ 0.0000000000000000, 0.0000015000000000, -0.0004073600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004062800000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0003660500000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0003660500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003674700000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0003660500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012004200000000 ] - [ 0.0000000000000000, 0.0000189000000000, -0.0012030000000000 ] - [ -0.0000163700000000, -0.0000094500000000, -0.0012030000000000 ] - [ 0.0000163700000000, -0.0000094500000000, -0.0012030000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0478769700000000 ] - [ 0.0000000000000000, -0.0000820300000000, -0.0021198700000000 ] - [ 0.0000710400000000, 0.0000410100000000, -0.0021198700000000 ] - [ -0.0000710400000000, 0.0000410100000000, -0.0021198700000000 ] - [ 0.0010675700000000, 0.0006163600000000, 0.0005837100000000 ] - [ -0.0010675700000000, 0.0006163600000000, 0.0005837100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007440500000000 ] - [ 0.0000000000000000, -0.0012327200000000, 0.0005837100000000 ] - [ 0.0000671500000000, -0.0000387700000000, 0.0006149500000000 ] - [ -0.0000671500000000, -0.0000387700000000, 0.0006149500000000 ] - [ 0.0000000000000000, 0.0000775400000000, 0.0006149500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011534900000000 ] - [ -0.0000009700000000, 0.0000005600000000, 0.0005750900000000 ] - [ 0.0000009700000000, 0.0000005600000000, 0.0005750900000000 ] - [ 0.0000000000000000, -0.0000011100000000, 0.0005750900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005689500000000 ] - [ -0.0002234800000000, -0.0001290300000000, 0.0006558500000000 ] - [ 0.0002234800000000, -0.0001290300000000, 0.0006558500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002554300000000 ] - [ 0.0000000000000000, 0.0002580500000000, 0.0006558500000000 ] - [ 0.0000001600000000, -0.0000000900000000, 0.0007909900000000 ] - [ -0.0000001600000000, -0.0000000900000000, 0.0007909900000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0007909900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007902800000000 ] - [ 0.0000010100000000, 0.0000005800000000, 0.0010089400000000 ] - [ -0.0000010100000000, 0.0000005800000000, 0.0010089400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010369900000000 ] - [ 0.0000000000000000, -0.0000011700000000, 0.0010089400000000 ] - [ -0.0000016800000000, 0.0000009700000000, 0.0007131600000000 ] - [ 0.0000016800000000, 0.0000009700000000, 0.0007131600000000 ] - [ 0.0000000000000000, -0.0000019400000000, 0.0007131600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007115600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006335800000000 ] - [ 0.0000000000000000, -0.0000008200000000, 0.0006382000000000 ] - [ 0.0000007100000000, 0.0000004100000000, 0.0006382000000000 ] - [ -0.0000007100000000, 0.0000004100000000, 0.0006382000000000 ] - [ 0.0000007200000000, 0.0000004200000000, 0.0008910700000000 ] - [ -0.0000007200000000, 0.0000004200000000, 0.0008910700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008941600000000 ] - [ 0.0000000000000000, -0.0000008400000000, 0.0008910700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005665600000000 ] - [ 0.0000000000000000, -0.0000393200000000, 0.0006395000000000 ] - [ 0.0000340500000000, 0.0000196600000000, 0.0006395000000000 ] - [ -0.0000340500000000, 0.0000196600000000, 0.0006395000000000 ] - [ 0.0000004100000000, 0.0000002400000000, 0.0009123000000000 ] - [ -0.0000004100000000, 0.0000002400000000, 0.0009123000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009127600000000 ] - [ 0.0000000000000000, -0.0000004800000000, 0.0009123000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004262600000000 ] - [ 0.0000000000000000, 0.0000023000000000, 0.0004272600000000 ] - [ -0.0000019900000000, -0.0000011500000000, 0.0004272600000000 ] - [ 0.0000019900000000, -0.0000011500000000, 0.0004272600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001165300000000 ] - [ 0.0000000000000000, 0.0000476600000000, 0.0001675300000000 ] - [ -0.0000412800000000, -0.0000238300000000, 0.0001675300000000 ] - [ 0.0000412800000000, -0.0000238300000000, 0.0001675300000000 ] - [ 0.0126833200000000, -0.0073227200000000, -0.0103485400000000 ] - [ -0.0126833200000000, -0.0073227200000000, -0.0103485400000000 ] - [ 0.0000000000000000, 0.0146454300000000, -0.0103485400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028376500000000 ] - [ -0.0000031400000000, -0.0000018100000000, 0.0008746300000000 ] - [ 0.0000031400000000, -0.0000018100000000, 0.0008746300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008941300000000 ] - [ 0.0000000000000000, 0.0000036300000000, 0.0008746300000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000281500000000, 0.0000052700000000, 0.0000056800000000 ] - [ -0.0000493200000000, 0.0000060900000000, 0.0000029400000000 ] - [ -0.0000151800000000, 0.0000285400000000, 0.0000220500000000 ] - [ -0.0000138800000000, -0.0000124400000000, -0.0000152100000000 ] - [ -0.0000116300000000, 0.0000105400000000, -0.0005412000000000 ] - [ -0.0000099500000000, 0.0000108700000000, -0.0005438400000000 ] - [ -0.0000110200000000, 0.0000027900000000, -0.0005476300000000 ] - [ -0.0000104800000000, 0.0000045000000000, -0.0005376500000000 ] - [ -0.0003008600000000, -0.0000730000000000, 0.0058404700000000 ] - [ -0.0003074200000000, 0.0000931800000000, -0.0065120500000000 ] - [ 0.0005462000000000, 0.0000029300000000, -0.0003366800000000 ] - [ -0.0001603900000000, 0.0000046300000000, -0.0003414600000000 ] - [ -0.0000125800000000, 0.0000098800000000, -0.0003392500000000 ] - [ -0.0000091800000000, 0.0000076000000000, -0.0003370100000000 ] - [ -0.0000083600000000, 0.0000062000000000, -0.0003455200000000 ] - [ -0.0000123200000000, 0.0000077500000000, -0.0003467800000000 ] - [ -0.0001639200000000, 0.0000065800000000, -0.0002171200000000 ] - [ 0.0005505700000000, 0.0000136000000000, -0.0002212500000000 ] - [ -0.0003076800000000, 0.0000807200000000, -0.0017001100000000 ] - [ -0.0002993500000000, -0.0000804400000000, 0.0012498000000000 ] - [ 0.0000286700000000, 0.0000040500000000, -0.0004950700000000 ] - [ -0.0000500200000000, 0.0000046700000000, -0.0004959600000000 ] - [ -0.0000152200000000, 0.0000318500000000, -0.0003335400000000 ] - [ -0.0000135900000000, -0.0000100600000000, -0.0006622400000000 ] - [ 0.0003757900000000, 0.0000110300000000, 0.0002370000000000 ] - [ -0.0005112300000000, 0.0000135200000000, 0.0002366400000000 ] - [ -0.0000161400000000, 0.0002278100000000, 0.0007378900000000 ] - [ -0.0000124600000000, -0.0002230500000000, -0.0002617900000000 ] - [ -0.0000122300000000, 0.0000143100000000, 0.0001145700000000 ] - [ -0.0000087000000000, 0.0000043700000000, 0.0001177400000000 ] - [ -0.0000021700000000, 0.0000043500000000, 0.0001150100000000 ] - [ -0.0000187700000000, 0.0000064000000000, 0.0001143600000000 ] - [ 0.0000075400000000, 0.0000113700000000, 0.0000242000000000 ] - [ -0.0000288000000000, 0.0000088500000000, 0.0000263700000000 ] - [ -0.0000075300000000, 0.0000146100000000, 0.0000270500000000 ] - [ -0.0000128000000000, -0.0000059300000000, 0.0000240600000000 ] - [ -0.0000093400000000, 0.0000039200000000, -0.0001432800000000 ] - [ -0.0000122200000000, 0.0000184700000000, -0.0000969000000000 ] - [ -0.0000241800000000, 0.0000042200000000, -0.0001284900000000 ] - [ 0.0000016600000000, 0.0000026500000000, -0.0001294900000000 ] - [ -0.0718281300000000, -0.0010331400000000, -0.0008358800000000 ] - [ 0.0113445600000000, 0.0000443900000000, -0.0001220400000000 ] - [ -0.0006107400000000, -0.0068936000000000, 0.0030452800000000 ] - [ -0.0006012500000000, 0.0068859300000000, -0.0033101600000000 ] - [ 0.0000146700000000, 0.0000018700000000, -0.0001679700000000 ] - [ 0.0000244300000000, 0.0000012600000000, -0.0001728900000000 ] - [ 0.0000203100000000, -0.0000250000000000, -0.0001722500000000 ] - [ 0.0000191000000000, -0.0000197100000000, -0.0001655800000000 ] - [ -0.0000147300000000, -0.0002197000000000, -0.0002051300000000 ] - [ -0.0000148300000000, 0.0002362500000000, -0.0003562500000000 ] - [ -0.0005162300000000, 0.0000064900000000, -0.0002836200000000 ] - [ 0.0003807800000000, 0.0000065300000000, -0.0002812000000000 ] - [ -0.0000132500000000, 0.0000071900000000, 0.0000239500000000 ] - [ -0.0000063600000000, 0.0000047700000000, 0.0000227300000000 ] - [ -0.0000084500000000, 0.0000053400000000, 0.0000295000000000 ] - [ -0.0000111200000000, 0.0000103100000000, 0.0000294400000000 ] - [ -0.0000149300000000, 0.0000087200000000, 0.0001121600000000 ] - [ -0.0000067500000000, 0.0000095700000000, 0.0001057700000000 ] - [ -0.0000103400000000, 0.0000016800000000, 0.0001036700000000 ] - [ -0.0000106000000000, 0.0000055800000000, 0.0001049500000000 ] - [ 0.0000196200000000, -0.0000055000000000, -0.0007419700000000 ] - [ 0.0000195200000000, -0.0000031100000000, -0.0007406300000000 ] - [ 0.0000172000000000, -0.0000161200000000, -0.0007423200000000 ] - [ 0.0000207200000000, -0.0000161400000000, -0.0007447400000000 ] - [ 0.0000224100000000, -0.0000082300000000, 0.0005158300000000 ] - [ -0.0000033700000000, 0.0000509500000000, 0.0004020400000000 ] - [ -0.0000490000000000, -0.0000245800000000, 0.0004446000000000 ] - [ 0.0000620600000000, -0.0000400800000000, 0.0004506900000000 ] - [ 0.0000489500000000, -0.0000070800000000, -0.0002088400000000 ] - [ -0.0000284400000000, -0.0000058800000000, -0.0001938800000000 ] - [ -0.0000209100000000, 0.0000009700000000, -0.0006208700000000 ] - [ -0.0000189600000000, -0.0000087000000000, 0.0002656500000000 ] - [ 0.0007159200000000, -0.0000167700000000, 0.0002734400000000 ] - [ -0.0015498800000000, 0.0000077000000000, 0.0002725300000000 ] - [ -0.0000159100000000, 0.0004058600000000, -0.0006576500000000 ] - [ 0.0000247700000000, -0.0004165300000000, 0.0012040900000000 ] - [ 0.0000128200000000, -0.0000074700000000, 0.0000775900000000 ] - [ -0.0000759000000000, 0.0000099900000000, 0.0000734600000000 ] - [ 0.0002701400000000, -0.0001703300000000, -0.0006328300000000 ] - [ 0.0003004100000000, 0.0001454200000000, 0.0008157700000000 ] - [ -0.0000059100000000, 0.0000148900000000, 0.0002118800000000 ] - [ 0.0000261000000000, 0.0000009900000000, 0.0002209300000000 ] - [ 0.0000223100000000, -0.0000263000000000, 0.0002387200000000 ] - [ -0.0000017000000000, -0.0000099800000000, 0.0002239200000000 ] - [ 0.0000124500000000, 0.0000287900000000, 0.0003292900000000 ] - [ 0.0000092300000000, 0.0000290800000000, 0.0003490400000000 ] - [ 0.0000106900000000, -0.0000395300000000, 0.0002944500000000 ] - [ 0.0000101200000000, -0.0000408500000000, 0.0003204300000000 ] - [ -0.0000148000000000, 0.0000873600000000, 0.0005964300000000 ] - [ 0.0000101100000000, 0.0000495400000000, 0.0006386700000000 ] - [ 0.0000322100000000, -0.0000747600000000, 0.0006746600000000 ] - [ -0.0000341400000000, -0.0000589200000000, 0.0006811100000000 ] - [ 0.0000013500000000, 0.0000727000000000, 0.0001943200000000 ] - [ -0.0000036300000000, 0.0000136800000000, 0.0002189900000000 ] - [ 0.0000493500000000, -0.0000389100000000, 0.0001058800000000 ] - [ -0.0000523600000000, -0.0000414800000000, 0.0001704200000000 ] - [ -0.0000347800000000, -0.0000183100000000, 0.0002040200000000 ] - [ 0.0000546600000000, -0.0000401100000000, 0.0002014900000000 ] - [ 0.0000287300000000, -0.0000085800000000, 0.0002631800000000 ] - [ -0.0000085600000000, 0.0000450100000000, 0.0002401400000000 ] - [ -0.0000245800000000, 0.0000049000000000, 0.0004263500000000 ] - [ 0.0000437500000000, 0.0000242700000000, 0.0004181000000000 ] - [ -0.0000054200000000, -0.0000438300000000, 0.0004461600000000 ] - [ 0.0000294900000000, -0.0000073200000000, 0.0003849900000000 ] - [ 0.0304540700000000, 0.0167454900000000, 0.0118320200000000 ] - [ 0.0292074400000000, -0.0158788000000000, -0.0109446200000000 ] - [ -0.0004673400000000, -0.0000058600000000, 0.0001248500000000 ] - [ 0.0015828600000000, 0.0001307000000000, 0.0001077000000000 ] - [ -0.0000486700000000, 0.0000544300000000, 0.0006243100000000 ] - [ 0.0000684800000000, 0.0001022900000000, 0.0005540900000000 ] - [ -0.0000301500000000, -0.0001228500000000, 0.0005385400000000 ] - [ 0.0000496300000000, -0.0000567700000000, 0.0005393300000000 ] - [ 0.0000070000000000, 0.0000325500000000, -0.0001220400000000 ] - [ 0.0000077500000000, -0.0000369900000000, -0.0000137700000000 ] - [ 0.0001192300000000, -0.0000087300000000, -0.0000658600000000 ] - [ -0.0000518500000000, -0.0000082000000000, -0.0000520000000000 ] - [ 0.0000131800000000, 0.0000045900000000, -0.0004481900000000 ] - [ 0.0000083100000000, 0.0000116700000000, -0.0004379600000000 ] - [ 0.0000032700000000, -0.0000177900000000, -0.0004974500000000 ] - [ 0.0000161000000000, -0.0000203900000000, -0.0005361200000000 ] - [ -0.0000059400000000, -0.0000165700000000, -0.0003318800000000 ] - [ 0.0000266500000000, -0.0000145300000000, -0.0003433700000000 ] - [ 0.0000079600000000, -0.0000042500000000, -0.0003278500000000 ] - [ 0.0000115700000000, 0.0000136600000000, -0.0003468900000000 ] - [ 0.0029808600000000, -0.0000226200000000, 0.0005528800000000 ] - [ -0.0011723000000000, -0.0000154800000000, 0.0004171100000000 ] - [ 0.0000336300000000, 0.0007016000000000, -0.0002811600000000 ] - [ 0.0000356500000000, -0.0006917800000000, 0.0011220300000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0004605400000000 ] - [ 0.0000000000000000, -0.0001888800000000, 0.0004630500000000 ] - [ 0.0001635800000000, 0.0000944400000000, 0.0004630500000000 ] - [ -0.0001635800000000, 0.0000944400000000, 0.0004630500000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0000999100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000996500000000 ] - [ -0.0000001100000000, 0.0000000600000000, -0.0000999100000000 ] - [ 0.0000001100000000, 0.0000000600000000, -0.0000999100000000 ] - [ 0.0014875000000000, 0.0008588100000000, 0.0011343700000000 ] - [ -0.0014875000000000, 0.0008588100000000, 0.0011343700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011290400000000 ] - [ 0.0000000000000000, -0.0017176100000000, 0.0011343700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001505000000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0001451500000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0001451500000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0001451500000000 ] - [ 0.0000000000000000, -0.0071269900000000, 0.0012328500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010105000000000 ] - [ -0.0061721500000000, 0.0035634900000000, 0.0012328500000000 ] - [ 0.0061721500000000, 0.0035634900000000, 0.0012328500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000373300000000 ] - [ 0.0000000000000000, -0.0000162900000000, -0.0000363200000000 ] - [ 0.0000141100000000, 0.0000081500000000, -0.0000363200000000 ] - [ -0.0000141100000000, 0.0000081500000000, -0.0000363200000000 ] - [ 0.0000000000000000, -0.0000865000000000, 0.0008172300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004544500000000 ] - [ -0.0000749200000000, 0.0000432500000000, 0.0008172300000000 ] - [ 0.0000749200000000, 0.0000432500000000, 0.0008172300000000 ] - [ 0.0000066700000000, 0.0000038500000000, 0.0005780600000000 ] - [ -0.0000066700000000, 0.0000038500000000, 0.0005780600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005776800000000 ] - [ 0.0000000000000000, -0.0000077000000000, 0.0005780600000000 ] - [ 0.0000000000000000, 0.0000278400000000, 0.0004906600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004813000000000 ] - [ 0.0000241100000000, -0.0000139200000000, 0.0004906600000000 ] - [ -0.0000241100000000, -0.0000139200000000, 0.0004906600000000 ] - [ 0.0000004800000000, 0.0000002800000000, 0.0003459600000000 ] - [ -0.0000004800000000, 0.0000002800000000, 0.0003459600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003369300000000 ] - [ 0.0000000000000000, -0.0000005600000000, 0.0003459600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0741405500000000 ] - [ 0.0000000000000000, -0.0036762200000000, -0.0062323600000000 ] - [ 0.0031837000000000, 0.0018381100000000, -0.0062323600000000 ] - [ -0.0031837000000000, 0.0018381100000000, -0.0062323600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002932400000000 ] - [ 0.0000000000000000, 0.0000005600000000, 0.0002870300000000 ] - [ -0.0000004800000000, -0.0000002800000000, 0.0002870300000000 ] - [ 0.0000004800000000, -0.0000002800000000, 0.0002870300000000 ] - [ -0.0004981700000000, -0.0002876200000000, 0.0003023700000000 ] - [ 0.0004981700000000, -0.0002876200000000, 0.0003023700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000574600000000 ] - [ 0.0000000000000000, 0.0005752400000000, 0.0003023700000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0005236500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005228600000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0005236500000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0005236500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005711800000000 ] - [ 0.0000000000000000, 0.0000013000000000, 0.0005631100000000 ] - [ -0.0000011200000000, -0.0000006500000000, 0.0005631100000000 ] - [ 0.0000011200000000, -0.0000006500000000, 0.0005631100000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0002741500000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0002741500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002746500000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0002741500000000 ] - [ 0.0000025800000000, 0.0000014900000000, -0.0000155600000000 ] - [ -0.0000025800000000, 0.0000014900000000, -0.0000155600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000122600000000 ] - [ 0.0000000000000000, -0.0000029800000000, -0.0000155600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006357200000000 ] - [ 0.0000000000000000, -0.0000421800000000, -0.0006970000000000 ] - [ 0.0000365300000000, 0.0000210900000000, -0.0006970000000000 ] - [ -0.0000365300000000, 0.0000210900000000, -0.0006970000000000 ] - [ 0.0000000000000000, -0.0002619100000000, -0.0000987800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008322600000000 ] - [ -0.0002268200000000, 0.0001309500000000, -0.0000987800000000 ] - [ 0.0002268200000000, 0.0001309500000000, -0.0000987800000000 ] - [ 0.0000000000000000, 0.0012369100000000, -0.0006842600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006521600000000 ] - [ 0.0010712000000000, -0.0006184600000000, -0.0006842600000000 ] - [ -0.0010712000000000, -0.0006184600000000, -0.0006842600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001789400000000 ] - [ 0.0000000000000000, 0.0000030900000000, -0.0001807000000000 ] - [ -0.0000026800000000, -0.0000015500000000, -0.0001807000000000 ] - [ 0.0000026800000000, -0.0000015500000000, -0.0001807000000000 ] - [ 0.0000000000000000, -0.0000034900000000, -0.0001369000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001525800000000 ] - [ -0.0000030200000000, 0.0000017500000000, -0.0001369000000000 ] - [ 0.0000030200000000, 0.0000017500000000, -0.0001369000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000783500000000 ] - [ 0.0000000000000000, 0.0000031300000000, 0.0000795200000000 ] - [ -0.0000027100000000, -0.0000015700000000, 0.0000795200000000 ] - [ 0.0000027100000000, -0.0000015700000000, 0.0000795200000000 ] - [ 0.0000000000000000, 0.0000026400000000, -0.0002232600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002207300000000 ] - [ 0.0000022800000000, -0.0000013200000000, -0.0002232600000000 ] - [ -0.0000022800000000, -0.0000013200000000, -0.0002232600000000 ] - [ -0.0000029800000000, -0.0000017200000000, -0.0002889100000000 ] - [ 0.0000029800000000, -0.0000017200000000, -0.0002889100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002830200000000 ] - [ 0.0000000000000000, 0.0000034400000000, -0.0002889100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000233200000000 ] - [ 0.0000000000000000, 0.0000416400000000, -0.0000570500000000 ] - [ -0.0000360600000000, -0.0000208200000000, -0.0000570500000000 ] - [ 0.0000360600000000, -0.0000208200000000, -0.0000570500000000 ] - [ 0.0127408000000000, 0.0073559100000000, 0.0100163600000000 ] - [ -0.0127408000000000, 0.0073559100000000, 0.0100163600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025924900000000 ] - [ 0.0000000000000000, -0.0147118100000000, 0.0100163600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000181000000000 ] - [ 0.0000000000000000, 0.0000025600000000, -0.0000213100000000 ] - [ -0.0000022200000000, -0.0000012800000000, -0.0000213100000000 ] - [ 0.0000022200000000, -0.0000012800000000, -0.0000213100000000 ] - [ 0.0000629800000000, 0.0000363600000000, -0.0003713700000000 ] - [ -0.0000629800000000, 0.0000363600000000, -0.0003713700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009128000000000 ] - [ 0.0000000000000000, -0.0000727200000000, -0.0003713700000000 ] - [ 0.0000018300000000, 0.0000010600000000, -0.0008094000000000 ] - [ -0.0000018300000000, 0.0000010600000000, -0.0008094000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008132100000000 ] - [ 0.0000000000000000, -0.0000021100000000, -0.0008094000000000 ] - [ 0.0000000000000000, 0.0000007200000000, -0.0008690000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008654000000000 ] - [ 0.0000006300000000, -0.0000003600000000, -0.0008690000000000 ] - [ -0.0000006300000000, -0.0000003600000000, -0.0008690000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0461372000000000 ] - [ 0.0000000000000000, 0.0000874700000000, 0.0030011900000000 ] - [ -0.0000757500000000, -0.0000437400000000, 0.0030011900000000 ] - [ 0.0000757500000000, -0.0000437400000000, 0.0030011900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004679200000000 ] - [ 0.0000000000000000, 0.0001887300000000, -0.0004711600000000 ] - [ -0.0001634500000000, -0.0000943700000000, -0.0004711600000000 ] - [ 0.0001634500000000, -0.0000943700000000, -0.0004711600000000 ] - [ 0.0000000000000000, 0.0000006100000000, -0.0010212300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010210800000000 ] - [ 0.0000005300000000, -0.0000003000000000, -0.0010212300000000 ] - [ -0.0000005300000000, -0.0000003000000000, -0.0010212300000000 ] - [ -0.0014647800000000, -0.0008456900000000, -0.0017891300000000 ] - [ 0.0014647800000000, -0.0008456900000000, -0.0017891300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004564700000000 ] - [ 0.0000000000000000, 0.0016913800000000, -0.0017891300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007889000000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0007885200000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0007885200000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0007885200000000 ] - [ 0.0000000000000000, 0.0071298900000000, -0.0016909300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005749500000000 ] - [ 0.0061746600000000, -0.0035649400000000, -0.0016909300000000 ] - [ -0.0061746600000000, -0.0035649400000000, -0.0016909300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009641800000000 ] - [ 0.0000000000000000, 0.0000163900000000, -0.0009716300000000 ] - [ -0.0000142000000000, -0.0000082000000000, -0.0009716300000000 ] - [ 0.0000142000000000, -0.0000082000000000, -0.0009716300000000 ] - [ 0.0000000000000000, 0.0000860400000000, -0.0003489100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000072100000000 ] - [ 0.0000745100000000, -0.0000430200000000, -0.0003489100000000 ] - [ -0.0000745100000000, -0.0000430200000000, -0.0003489100000000 ] - [ -0.0000060700000000, -0.0000035000000000, -0.0003462300000000 ] - [ 0.0000060700000000, -0.0000035000000000, -0.0003462300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003466400000000 ] - [ 0.0000000000000000, 0.0000070100000000, -0.0003462300000000 ] - [ 0.0000000000000000, -0.0000278000000000, -0.0004392100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004304900000000 ] - [ -0.0000240700000000, 0.0000139000000000, -0.0004392100000000 ] - [ 0.0000240700000000, 0.0000139000000000, -0.0004392100000000 ] - [ -0.0000005200000000, -0.0000003000000000, -0.0005834500000000 ] - [ 0.0000005200000000, -0.0000003000000000, -0.0005834500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005745000000000 ] - [ 0.0000000000000000, 0.0000006000000000, -0.0005834500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0765165600000000 ] - [ 0.0000000000000000, 0.0036626600000000, 0.0059673300000000 ] - [ -0.0031719500000000, -0.0018313300000000, 0.0059673300000000 ] - [ 0.0031719500000000, -0.0018313300000000, 0.0059673300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006538100000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0006515300000000 ] - [ -0.0000001500000000, -0.0000000900000000, -0.0006515300000000 ] - [ 0.0000001500000000, -0.0000000900000000, -0.0006515300000000 ] - [ 0.0004958800000000, 0.0002862900000000, -0.0008622200000000 ] - [ -0.0004958800000000, 0.0002862900000000, -0.0008622200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005042500000000 ] - [ 0.0000000000000000, -0.0005725900000000, -0.0008622200000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0004021100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004017700000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0004021100000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0004021100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003682400000000 ] - [ 0.0000000000000000, -0.0000013900000000, -0.0003622700000000 ] - [ 0.0000012100000000, 0.0000007000000000, -0.0003622700000000 ] - [ -0.0000012100000000, 0.0000007000000000, -0.0003622700000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0011979300000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0011979300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011974900000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0011979300000000 ] - [ -0.0000043900000000, -0.0000025300000000, 0.0009285200000000 ] - [ 0.0000043900000000, -0.0000025300000000, 0.0009285200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009056700000000 ] - [ 0.0000000000000000, 0.0000050600000000, 0.0009285200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002291800000000 ] - [ 0.0000000000000000, 0.0000517100000000, 0.0002849200000000 ] - [ -0.0000447900000000, -0.0000258600000000, 0.0002849200000000 ] - [ 0.0000447900000000, -0.0000258600000000, 0.0002849200000000 ] - [ 0.0000000000000000, 0.0002560100000000, 0.0006534200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002566900000000 ] - [ 0.0002217100000000, -0.0001280000000000, 0.0006534200000000 ] - [ -0.0002217100000000, -0.0001280000000000, 0.0006534200000000 ] - [ 0.0000000000000000, -0.0012345400000000, 0.0008970200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004358800000000 ] - [ -0.0010691400000000, 0.0006172700000000, 0.0008970200000000 ] - [ 0.0010691400000000, 0.0006172700000000, 0.0008970200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007372100000000 ] - [ 0.0000000000000000, 0.0000013000000000, 0.0007410900000000 ] - [ -0.0000011300000000, -0.0000006500000000, 0.0007410900000000 ] - [ 0.0000011300000000, -0.0000006500000000, 0.0007410900000000 ] - [ 0.0000000000000000, 0.0000058400000000, 0.0007824600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008057700000000 ] - [ 0.0000050600000000, -0.0000029200000000, 0.0007824600000000 ] - [ -0.0000050600000000, -0.0000029200000000, 0.0007824600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010104000000000 ] - [ 0.0000000000000000, 0.0000024500000000, 0.0010137400000000 ] - [ -0.0000021200000000, -0.0000012200000000, 0.0010137400000000 ] - [ 0.0000021200000000, -0.0000012200000000, 0.0010137400000000 ] - [ 0.0000000000000000, 0.0000015200000000, 0.0007191800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007200600000000 ] - [ 0.0000013200000000, -0.0000007600000000, 0.0007191800000000 ] - [ -0.0000013200000000, -0.0000007600000000, 0.0007191800000000 ] - [ 0.0000007300000000, 0.0000004200000000, 0.0006400800000000 ] - [ -0.0000007300000000, 0.0000004200000000, 0.0006400800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006382300000000 ] - [ 0.0000000000000000, -0.0000008400000000, 0.0006400800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008380500000000 ] - [ 0.0000000000000000, -0.0000354000000000, 0.0009089800000000 ] - [ 0.0000306500000000, 0.0000177000000000, 0.0009089800000000 ] - [ -0.0000306500000000, 0.0000177000000000, 0.0009089800000000 ] - [ -0.0126810800000000, -0.0073214200000000, -0.0097956600000000 ] - [ 0.0126810800000000, -0.0073214200000000, -0.0097956600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022863300000000 ] - [ 0.0000000000000000, 0.0146428500000000, -0.0097956600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009199100000000 ] - [ 0.0000000000000000, 0.0000016600000000, 0.0009195300000000 ] - [ -0.0000014400000000, -0.0000008300000000, 0.0009195300000000 ] - [ 0.0000014400000000, -0.0000008300000000, 0.0009195300000000 ] - [ -0.0000697500000000, -0.0000402700000000, 0.0002996100000000 ] - [ 0.0000697500000000, -0.0000402700000000, 0.0002996100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008356600000000 ] - [ 0.0000000000000000, 0.0000805400000000, 0.0002996100000000 ] - [ 0.0000013300000000, 0.0000007700000000, 0.0001357200000000 ] - [ -0.0000013300000000, 0.0000007700000000, 0.0001357200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001328600000000 ] - [ 0.0000000000000000, -0.0000015300000000, 0.0001357200000000 ] - [ 0.0000000000000000, 0.0000025700000000, 0.0000635300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000656800000000 ] - [ 0.0000022200000000, -0.0000012800000000, 0.0000635300000000 ] - [ -0.0000022200000000, -0.0000012800000000, 0.0000635300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0479105900000000 ] - [ 0.0000000000000000, -0.0000856800000000, -0.0021613900000000 ] - [ 0.0000742000000000, 0.0000428400000000, -0.0021613900000000 ] - [ -0.0000742000000000, 0.0000428400000000, -0.0021613900000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000121200000000, 0.0000065200000000, -0.0000071100000000 ] - [ -0.0000076500000000, 0.0000066300000000, -0.0000061000000000 ] - [ -0.0000104900000000, 0.0000048000000000, -0.0000133200000000 ] - [ -0.0000103300000000, 0.0000079700000000, 0.0000008800000000 ] - [ 0.0000395300000000, 0.0000066500000000, -0.0005605700000000 ] - [ -0.0000596200000000, 0.0000066400000000, -0.0005603900000000 ] - [ -0.0000132900000000, 0.0000372700000000, -0.0005476000000000 ] - [ -0.0000132700000000, -0.0000236700000000, -0.0005731600000000 ] - [ -0.0000107100000000, 0.0000068200000000, -0.0003324600000000 ] - [ -0.0000107700000000, 0.0000069500000000, -0.0003325200000000 ] - [ -0.0000112900000000, 0.0000070400000000, -0.0003325100000000 ] - [ -0.0000106400000000, 0.0000070100000000, -0.0003323800000000 ] - [ 0.0003988300000000, 0.0000067600000000, -0.0003231200000000 ] - [ -0.0004287600000000, 0.0000076100000000, -0.0003238800000000 ] - [ 0.0000230100000000, 0.0002688000000000, -0.0003791100000000 ] - [ 0.0000244600000000, -0.0002537000000000, -0.0002680400000000 ] - [ -0.0000101100000000, 0.0000066500000000, -0.0002154600000000 ] - [ -0.0000108600000000, 0.0000066400000000, -0.0002154700000000 ] - [ -0.0000102600000000, 0.0000068200000000, -0.0002150700000000 ] - [ -0.0000102800000000, 0.0000066300000000, -0.0002156900000000 ] - [ -0.0000119700000000, 0.0000070800000000, -0.0005045600000000 ] - [ -0.0000081600000000, 0.0000071000000000, -0.0005057100000000 ] - [ -0.0000105400000000, 0.0000054400000000, -0.0005063300000000 ] - [ -0.0000104800000000, 0.0000081300000000, -0.0005055000000000 ] - [ -0.0000109700000000, 0.0000068000000000, 0.0002309200000000 ] - [ -0.0000096200000000, 0.0000067500000000, 0.0002309200000000 ] - [ -0.0000106200000000, 0.0000065100000000, 0.0002307400000000 ] - [ -0.0000107100000000, 0.0000068700000000, 0.0002308600000000 ] - [ -0.0000118100000000, -0.0000265300000000, -0.0000614400000000 ] - [ -0.0000117100000000, 0.0000406300000000, 0.0002896100000000 ] - [ -0.0000636800000000, 0.0000068700000000, 0.0001144100000000 ] - [ 0.0000464300000000, 0.0000069000000000, 0.0001141300000000 ] - [ -0.0000253400000000, 0.0000066800000000, 0.0000240400000000 ] - [ 0.0000044200000000, 0.0000067500000000, 0.0000239800000000 ] - [ -0.0000099700000000, -0.0000023300000000, -0.0000058900000000 ] - [ -0.0000098600000000, 0.0000154800000000, 0.0000539500000000 ] - [ -0.0000109200000000, 0.0000156000000000, -0.0001194900000000 ] - [ -0.0000106400000000, -0.0000014200000000, -0.0001196000000000 ] - [ 0.0000030400000000, 0.0000068500000000, -0.0001193900000000 ] - [ -0.0000255200000000, 0.0000070200000000, -0.0001195500000000 ] - [ -0.0000104500000000, 0.0000068000000000, -0.0001370300000000 ] - [ -0.0000105400000000, 0.0000067500000000, -0.0001370900000000 ] - [ -0.0000101900000000, 0.0000068100000000, -0.0001371000000000 ] - [ -0.0000103000000000, 0.0000064700000000, -0.0001371400000000 ] - [ -0.0715373300000000, 0.0010206000000000, -0.0009077800000000 ] - [ 0.0114050500000000, -0.0000125600000000, -0.0001799300000000 ] - [ -0.0005708400000000, -0.0069229100000000, -0.0033094200000000 ] - [ -0.0005861300000000, 0.0068951300000000, 0.0029399400000000 ] - [ -0.0000107700000000, 0.0000072000000000, -0.0002804000000000 ] - [ -0.0000107700000000, 0.0000067700000000, -0.0002835900000000 ] - [ -0.0000097600000000, 0.0000068400000000, -0.0002819600000000 ] - [ -0.0000111200000000, 0.0000068400000000, -0.0002820500000000 ] - [ 0.0010110200000000, 0.0000060900000000, 0.0000545700000000 ] - [ -0.0008241200000000, 0.0000053000000000, 0.0000643500000000 ] - [ -0.0005608000000000, 0.0009173700000000, 0.0061438500000000 ] - [ -0.0005722500000000, -0.0009042000000000, -0.0060189400000000 ] - [ 0.0003985300000000, 0.0000060200000000, 0.0000982300000000 ] - [ -0.0004279700000000, 0.0000068300000000, 0.0000979200000000 ] - [ 0.0000234600000000, 0.0002667500000000, 0.0007845000000000 ] - [ 0.0000242600000000, -0.0002549900000000, -0.0005853000000000 ] - [ -0.0002738900000000, -0.0000955500000000, -0.0021986800000000 ] - [ -0.0002686400000000, 0.0000820100000000, 0.0007162100000000 ] - [ 0.0005659600000000, -0.0000136000000000, -0.0007369500000000 ] - [ -0.0001175000000000, -0.0000080600000000, -0.0007347000000000 ] - [ 0.0000091400000000, -0.0000069200000000, 0.0004616900000000 ] - [ 0.0000107500000000, -0.0000014300000000, 0.0004549600000000 ] - [ 0.0000055000000000, -0.0000077800000000, 0.0004570900000000 ] - [ 0.0000147800000000, -0.0000069000000000, 0.0004566000000000 ] - [ 0.0000108800000000, -0.0000054500000000, -0.0002078200000000 ] - [ 0.0000091100000000, -0.0000052700000000, -0.0002087800000000 ] - [ 0.0000099900000000, -0.0000055100000000, -0.0002065900000000 ] - [ 0.0000102600000000, -0.0000066400000000, -0.0002066700000000 ] - [ 0.0000109600000000, -0.0000057500000000, 0.0002749000000000 ] - [ 0.0000097700000000, -0.0000069700000000, 0.0002755700000000 ] - [ 0.0000113000000000, -0.0000051800000000, 0.0002750900000000 ] - [ 0.0000093000000000, -0.0000059700000000, 0.0002749700000000 ] - [ 0.0000101700000000, -0.0000063000000000, 0.0001074400000000 ] - [ 0.0000106800000000, -0.0000052300000000, 0.0001073100000000 ] - [ 0.0000096500000000, -0.0000064500000000, 0.0001066200000000 ] - [ 0.0000115300000000, -0.0000059000000000, 0.0001062000000000 ] - [ -0.0000552600000000, -0.0000051100000000, 0.0002784600000000 ] - [ 0.0001011300000000, -0.0000054000000000, 0.0002785200000000 ] - [ 0.0000025900000000, -0.0000630900000000, 0.0003483700000000 ] - [ 0.0000020000000000, 0.0000510000000000, 0.0002084600000000 ] - [ -0.0000175000000000, -0.0000055200000000, 0.0003223600000000 ] - [ 0.0000358400000000, -0.0000055500000000, 0.0003228100000000 ] - [ 0.0000117900000000, -0.0000233000000000, 0.0003964700000000 ] - [ 0.0000117400000000, 0.0000105200000000, 0.0002470600000000 ] - [ 0.0028934700000000, 0.0000045900000000, 0.0006796500000000 ] - [ -0.0011902900000000, 0.0000006500000000, 0.0005441200000000 ] - [ 0.0000211500000000, 0.0007024500000000, 0.0012404900000000 ] - [ 0.0000242200000000, -0.0006981100000000, -0.0001548200000000 ] - [ 0.0013061400000000, -0.0001338200000000, 0.0002046700000000 ] - [ -0.0004308500000000, 0.0000022000000000, 0.0002510200000000 ] - [ 0.0301579100000000, -0.0167398100000000, 0.0119323000000000 ] - [ 0.0289105700000000, 0.0158621600000000, -0.0108082400000000 ] - [ -0.0000038100000000, -0.0000530600000000, 0.0006480900000000 ] - [ -0.0000025800000000, 0.0000417700000000, -0.0002991800000000 ] - [ -0.0000394700000000, -0.0000058800000000, 0.0001741900000000 ] - [ 0.0000789800000000, -0.0000053100000000, 0.0001747800000000 ] - [ 0.0000053800000000, -0.0000056500000000, 0.0004256700000000 ] - [ 0.0000143600000000, -0.0000052300000000, 0.0004249900000000 ] - [ 0.0000095500000000, -0.0000088300000000, 0.0004436400000000 ] - [ 0.0000102900000000, -0.0000036900000000, 0.0004070800000000 ] - [ 0.0000103900000000, -0.0000059900000000, 0.0001568000000000 ] - [ 0.0000094600000000, -0.0000062300000000, 0.0001559100000000 ] - [ 0.0000101700000000, -0.0000050300000000, 0.0001566000000000 ] - [ 0.0000096700000000, -0.0000055800000000, 0.0001552200000000 ] - [ 0.0006592000000000, -0.0000058700000000, 0.0004519900000000 ] - [ -0.0008597700000000, -0.0000031000000000, 0.0004528300000000 ] - [ 0.0002049600000000, 0.0006097800000000, -0.0011549100000000 ] - [ 0.0002077900000000, -0.0006213000000000, 0.0020509800000000 ] - [ 0.0000095300000000, -0.0000049400000000, -0.0000411900000000 ] - [ 0.0000103800000000, -0.0000063300000000, -0.0000334200000000 ] - [ 0.0000111000000000, -0.0000060100000000, -0.0000377600000000 ] - [ 0.0000088200000000, -0.0000055200000000, -0.0000365900000000 ] - [ 0.0002309100000000, 0.0001643900000000, -0.0010753000000000 ] - [ 0.0002298500000000, -0.0001762200000000, 0.0004067100000000 ] - [ -0.0000320000000000, -0.0000056500000000, -0.0003342400000000 ] - [ -0.0000646000000000, -0.0000065000000000, -0.0003364700000000 ] - [ 0.0000012000000000, -0.0000066100000000, -0.0003998300000000 ] - [ 0.0000178900000000, -0.0000068200000000, -0.0004000500000000 ] - [ 0.0000114200000000, -0.0000110800000000, -0.0003773500000000 ] - [ 0.0000110800000000, 0.0000005200000000, -0.0004229300000000 ] - [ 0.0000109300000000, -0.0000051400000000, 0.0004173400000000 ] - [ 0.0000087100000000, -0.0000048700000000, 0.0004178300000000 ] - [ 0.0000098400000000, -0.0000057200000000, 0.0004163000000000 ] - [ 0.0000102800000000, -0.0000072600000000, 0.0004174500000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0004702800000000 ] - [ 0.0000000000000000, 0.0000023300000000, 0.0004673500000000 ] - [ -0.0000020200000000, -0.0000011700000000, 0.0004673500000000 ] - [ 0.0000020200000000, -0.0000011700000000, 0.0004673500000000 ] - [ 0.0000000000000000, 0.0000314800000000, -0.0001100100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000250000000000 ] - [ 0.0000272700000000, -0.0000157400000000, -0.0001100100000000 ] - [ -0.0000272700000000, -0.0000157400000000, -0.0001100100000000 ] - [ 0.0000005600000000, 0.0000003200000000, 0.0001378400000000 ] - [ -0.0000005600000000, 0.0000003200000000, 0.0001378400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001375300000000 ] - [ 0.0000000000000000, -0.0000006400000000, 0.0001378400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009654600000000 ] - [ 0.0000000000000000, 0.0007915400000000, -0.0000598100000000 ] - [ -0.0006854900000000, -0.0003957700000000, -0.0000598100000000 ] - [ 0.0006854900000000, -0.0003957700000000, -0.0000598100000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0002552900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002545100000000 ] - [ -0.0000001800000000, 0.0000001000000000, 0.0002552900000000 ] - [ 0.0000001800000000, 0.0000001000000000, 0.0002552900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000252700000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0000340700000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0000340700000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0000340700000000 ] - [ 0.0000000000000000, 0.0000005200000000, 0.0007020100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007014900000000 ] - [ 0.0000004500000000, -0.0000002600000000, 0.0007020100000000 ] - [ -0.0000004500000000, -0.0000002600000000, 0.0007020100000000 ] - [ -0.0000385700000000, -0.0000222700000000, 0.0006130100000000 ] - [ 0.0000385700000000, -0.0000222700000000, 0.0006130100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005150400000000 ] - [ 0.0000000000000000, 0.0000445400000000, 0.0006130100000000 ] - [ 0.0000000000000000, -0.0000048100000000, 0.0004882800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005196200000000 ] - [ -0.0000041700000000, 0.0000024100000000, 0.0004882800000000 ] - [ 0.0000041700000000, 0.0000024100000000, 0.0004882800000000 ] - [ -0.0000133600000000, -0.0000077100000000, 0.0003498900000000 ] - [ 0.0000133600000000, -0.0000077100000000, 0.0003498900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003573100000000 ] - [ 0.0000000000000000, 0.0000154200000000, 0.0003498900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003382900000000 ] - [ 0.0000000000000000, 0.0000004200000000, 0.0003334000000000 ] - [ -0.0000003700000000, -0.0000002100000000, 0.0003334000000000 ] - [ 0.0000003700000000, -0.0000002100000000, 0.0003334000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0745007900000000 ] - [ 0.0000000000000000, 0.0036163400000000, -0.0062906000000000 ] - [ -0.0031318400000000, -0.0018081700000000, -0.0062906000000000 ] - [ 0.0031318400000000, -0.0018081700000000, -0.0062906000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001885100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001885100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001911100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001885100000000 ] - [ 0.0000000000000000, 0.0020904600000000, 0.0013389000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004471200000000 ] - [ 0.0018103900000000, -0.0010452300000000, 0.0013389000000000 ] - [ -0.0018103900000000, -0.0010452300000000, 0.0013389000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013973500000000 ] - [ 0.0000000000000000, -0.0000651400000000, 0.0003560800000000 ] - [ 0.0000564100000000, 0.0000325700000000, 0.0003560800000000 ] - [ -0.0000564100000000, 0.0000325700000000, 0.0003560800000000 ] - [ -0.0061353300000000, -0.0035422400000000, 0.0007199900000000 ] - [ 0.0061353300000000, -0.0035422400000000, 0.0007199900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015479700000000 ] - [ 0.0000000000000000, 0.0070844700000000, 0.0007199900000000 ] - [ 0.0000030400000000, 0.0000017600000000, -0.0000151700000000 ] - [ -0.0000030400000000, 0.0000017600000000, -0.0000151700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000148400000000 ] - [ 0.0000000000000000, -0.0000035200000000, -0.0000151700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006796100000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0006823600000000 ] - [ 0.0000000800000000, 0.0000000400000000, -0.0006823600000000 ] - [ -0.0000000800000000, 0.0000000400000000, -0.0006823600000000 ] - [ 0.0000000000000000, 0.0000007100000000, -0.0001977200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001972300000000 ] - [ 0.0000006100000000, -0.0000003500000000, -0.0001977200000000 ] - [ -0.0000006100000000, -0.0000003500000000, -0.0001977200000000 ] - [ 0.0000000000000000, 0.0000005300000000, -0.0003649100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003641900000000 ] - [ 0.0000004600000000, -0.0000002600000000, -0.0003649100000000 ] - [ -0.0000004600000000, -0.0000002600000000, -0.0003649100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001157200000000 ] - [ 0.0000000000000000, -0.0001650500000000, -0.0002280000000000 ] - [ 0.0001429400000000, 0.0000825200000000, -0.0002280000000000 ] - [ -0.0001429400000000, 0.0000825200000000, -0.0002280000000000 ] - [ 0.0000000000000000, -0.0000044700000000, -0.0001301000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002168200000000 ] - [ -0.0000038700000000, 0.0000022400000000, -0.0001301000000000 ] - [ 0.0000038700000000, 0.0000022400000000, -0.0001301000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0464993500000000 ] - [ 0.0000000000000000, -0.0000800800000000, 0.0031268300000000 ] - [ 0.0000693500000000, 0.0000400400000000, 0.0031268300000000 ] - [ -0.0000693500000000, 0.0000400400000000, 0.0031268300000000 ] - [ 0.0000000000000000, 0.0148949200000000, 0.0100759500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026543800000000 ] - [ 0.0128993800000000, -0.0074474600000000, 0.0100759500000000 ] - [ -0.0128993800000000, -0.0074474600000000, 0.0100759500000000 ] - [ -0.0000833700000000, -0.0000481300000000, -0.0003620900000000 ] - [ 0.0000833700000000, -0.0000481300000000, -0.0003620900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001432000000000 ] - [ 0.0000000000000000, 0.0000962700000000, -0.0003620900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000384300000000 ] - [ 0.0000000000000000, 0.0000028900000000, -0.0000513900000000 ] - [ -0.0000025000000000, -0.0000014500000000, -0.0000513900000000 ] - [ 0.0000025000000000, -0.0000014500000000, -0.0000513900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003166200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003166200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003157000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003166200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005647700000000 ] - [ 0.0000000000000000, 0.0000845000000000, 0.0007616400000000 ] - [ -0.0000731800000000, -0.0000422500000000, 0.0007616400000000 ] - [ 0.0000731800000000, -0.0000422500000000, 0.0007616400000000 ] - [ 0.0000004200000000, 0.0000002400000000, -0.0005107000000000 ] - [ -0.0000004200000000, 0.0000002400000000, -0.0005107000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005144000000000 ] - [ 0.0000000000000000, -0.0000004900000000, -0.0005107000000000 ] - [ 0.0009098600000000, 0.0005253100000000, -0.0011632600000000 ] - [ -0.0009098600000000, 0.0005253100000000, -0.0011632600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002388400000000 ] - [ 0.0000000000000000, -0.0010506100000000, -0.0011632600000000 ] - [ 0.0000000000000000, -0.0000114400000000, -0.0008856500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008402500000000 ] - [ -0.0000099100000000, 0.0000057200000000, -0.0008856500000000 ] - [ 0.0000099100000000, 0.0000057200000000, -0.0008856500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000556100000000 ] - [ 0.0000000000000000, 0.0000003000000000, -0.0000570500000000 ] - [ -0.0000002600000000, -0.0000001500000000, -0.0000570500000000 ] - [ 0.0000002600000000, -0.0000001500000000, -0.0000570500000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004737100000000 ] - [ 0.0000000000000000, 0.0000003900000000, -0.0004744400000000 ] - [ -0.0000003400000000, -0.0000002000000000, -0.0004744400000000 ] - [ 0.0000003400000000, -0.0000002000000000, -0.0004744400000000 ] - [ 0.0000000000000000, -0.0000310000000000, -0.0010156700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010986800000000 ] - [ -0.0000268500000000, 0.0000155000000000, -0.0010156700000000 ] - [ 0.0000268500000000, 0.0000155000000000, -0.0010156700000000 ] - [ -0.0000006800000000, -0.0000004000000000, -0.0007974900000000 ] - [ 0.0000006800000000, -0.0000004000000000, -0.0007974900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007990200000000 ] - [ 0.0000000000000000, 0.0000007900000000, -0.0007974900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016143900000000 ] - [ 0.0000000000000000, -0.0007846900000000, -0.0005962600000000 ] - [ 0.0006795600000000, 0.0003923400000000, -0.0005962600000000 ] - [ -0.0006795600000000, 0.0003923400000000, -0.0005962600000000 ] - [ 0.0000000000000000, 0.0000003200000000, -0.0006840600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006832300000000 ] - [ 0.0000002800000000, -0.0000001600000000, -0.0006840600000000 ] - [ -0.0000002800000000, -0.0000001600000000, -0.0006840600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009791400000000 ] - [ 0.0000000000000000, 0.0000028800000000, -0.0009752100000000 ] - [ -0.0000024900000000, -0.0000014400000000, -0.0009752100000000 ] - [ 0.0000024900000000, -0.0000014400000000, -0.0009752100000000 ] - [ 0.0000000000000000, -0.0000044800000000, -0.0002331100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002349900000000 ] - [ -0.0000038800000000, 0.0000022400000000, -0.0002331100000000 ] - [ 0.0000038800000000, 0.0000022400000000, -0.0002331100000000 ] - [ 0.0000387600000000, 0.0000223800000000, -0.0003757000000000 ] - [ -0.0000387600000000, 0.0000223800000000, -0.0003757000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002799600000000 ] - [ 0.0000000000000000, -0.0000447600000000, -0.0003757000000000 ] - [ 0.0000000000000000, 0.0000048100000000, -0.0004326800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004644800000000 ] - [ 0.0000041600000000, -0.0000024000000000, -0.0004326800000000 ] - [ -0.0000041600000000, -0.0000024000000000, -0.0004326800000000 ] - [ 0.0000132200000000, 0.0000076300000000, -0.0005893800000000 ] - [ -0.0000132200000000, 0.0000076300000000, -0.0005893800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005948900000000 ] - [ 0.0000000000000000, -0.0000152700000000, -0.0005893800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006078300000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0006072800000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0006072800000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0006072800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0768046000000000 ] - [ 0.0000000000000000, -0.0036061200000000, 0.0059248100000000 ] - [ 0.0031229900000000, 0.0018030600000000, 0.0059248100000000 ] - [ -0.0031229900000000, 0.0018030600000000, 0.0059248100000000 ] - [ -0.0000019300000000, -0.0000011200000000, -0.0007502900000000 ] - [ 0.0000019300000000, -0.0000011200000000, -0.0007502900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007490400000000 ] - [ 0.0000000000000000, 0.0000022300000000, -0.0007502900000000 ] - [ 0.0000000000000000, -0.0020530400000000, -0.0012105300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005672000000000 ] - [ -0.0017779900000000, 0.0010265200000000, -0.0012105300000000 ] - [ 0.0017779900000000, 0.0010265200000000, -0.0012105300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011709800000000 ] - [ 0.0000000000000000, 0.0000656600000000, -0.0001540200000000 ] - [ -0.0000568600000000, -0.0000328300000000, -0.0001540200000000 ] - [ 0.0000568600000000, -0.0000328300000000, -0.0001540200000000 ] - [ 0.0061388100000000, 0.0035442400000000, -0.0022240800000000 ] - [ -0.0061388100000000, 0.0035442400000000, -0.0022240800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000697300000000 ] - [ 0.0000000000000000, -0.0070884800000000, -0.0022240800000000 ] - [ -0.0000063300000000, -0.0000036500000000, 0.0009230700000000 ] - [ 0.0000063300000000, -0.0000036500000000, 0.0009230700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009317400000000 ] - [ 0.0000000000000000, 0.0000073100000000, 0.0009230700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002875900000000 ] - [ 0.0000000000000000, 0.0000200400000000, 0.0002776400000000 ] - [ -0.0000173500000000, -0.0000100200000000, 0.0002776400000000 ] - [ 0.0000173500000000, -0.0000100200000000, 0.0002776400000000 ] - [ 0.0000000000000000, -0.0000139500000000, 0.0007452200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007627300000000 ] - [ -0.0000120800000000, 0.0000069800000000, 0.0007452200000000 ] - [ 0.0000120800000000, 0.0000069800000000, 0.0007452200000000 ] - [ 0.0000000000000000, -0.0000130100000000, 0.0005826600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005716800000000 ] - [ -0.0000112600000000, 0.0000065000000000, 0.0005826600000000 ] - [ 0.0000112600000000, 0.0000065000000000, 0.0005826600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006884700000000 ] - [ 0.0000000000000000, 0.0001722500000000, 0.0008087600000000 ] - [ -0.0001491700000000, -0.0000861300000000, 0.0008087600000000 ] - [ 0.0001491700000000, -0.0000861300000000, 0.0008087600000000 ] - [ 0.0000000000000000, 0.0000123800000000, 0.0007716000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008774400000000 ] - [ 0.0000107200000000, -0.0000061900000000, 0.0007716000000000 ] - [ -0.0000107200000000, -0.0000061900000000, 0.0007716000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0480288400000000 ] - [ 0.0000000000000000, 0.0000873500000000, -0.0020065800000000 ] - [ -0.0000756500000000, -0.0000436800000000, -0.0020065800000000 ] - [ 0.0000756500000000, -0.0000436800000000, -0.0020065800000000 ] - [ 0.0000000000000000, -0.0147928800000000, -0.0096778400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021563300000000 ] - [ -0.0128110100000000, 0.0073964400000000, -0.0096778400000000 ] - [ 0.0128110100000000, 0.0073964400000000, -0.0096778400000000 ] - [ 0.0000771200000000, 0.0000445300000000, 0.0007090100000000 ] - [ -0.0000771200000000, 0.0000445300000000, 0.0007090100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005025700000000 ] - [ 0.0000000000000000, -0.0000890500000000, 0.0007090100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009127600000000 ] - [ 0.0000000000000000, 0.0000121700000000, 0.0009050600000000 ] - [ -0.0000105400000000, -0.0000060900000000, 0.0009050600000000 ] - [ 0.0000105400000000, -0.0000060900000000, 0.0009050600000000 ] - [ -0.0000031900000000, -0.0000018400000000, 0.0006180400000000 ] - [ 0.0000031900000000, -0.0000018400000000, 0.0006180400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006036600000000 ] - [ 0.0000000000000000, 0.0000036800000000, 0.0006180400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014655500000000 ] - [ 0.0000000000000000, -0.0000691700000000, 0.0001325700000000 ] - [ 0.0000599000000000, 0.0000345900000000, 0.0001325700000000 ] - [ -0.0000599000000000, 0.0000345900000000, 0.0001325700000000 ] - [ -0.0000139600000000, -0.0000080600000000, 0.0004450600000000 ] - [ 0.0000139600000000, -0.0000080600000000, 0.0004450600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004371900000000 ] - [ 0.0000000000000000, 0.0000161200000000, 0.0004450600000000 ] - [ -0.0008974600000000, -0.0005181500000000, 0.0004895100000000 ] - [ 0.0008974600000000, -0.0005181500000000, 0.0004895100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009204600000000 ] - [ 0.0000000000000000, 0.0010363000000000, 0.0004895100000000 ] - [ 0.0000000000000000, 0.0000209000000000, 0.0000693200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000363400000000 ] - [ 0.0000181000000000, -0.0000104500000000, 0.0000693200000000 ] - [ -0.0000181000000000, -0.0000104500000000, 0.0000693200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008879200000000 ] - [ 0.0000000000000000, -0.0000039700000000, 0.0008852300000000 ] - [ 0.0000034400000000, 0.0000019900000000, 0.0008852300000000 ] - [ -0.0000034400000000, 0.0000019900000000, 0.0008852300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003020700000000, -0.0000841700000000, 0.0014779800000000 ] - [ -0.0003057200000000, 0.0000859300000000, -0.0014764000000000 ] - [ 0.0005432900000000, 0.0000113100000000, 0.0000064100000000 ] - [ -0.0001568400000000, 0.0000068800000000, 0.0000038400000000 ] - [ -0.0000097500000000, 0.0000085200000000, -0.0005622500000000 ] - [ -0.0000116300000000, 0.0000080500000000, -0.0005623200000000 ] - [ -0.0000104300000000, 0.0000063000000000, -0.0005605400000000 ] - [ -0.0000114600000000, 0.0000056000000000, -0.0005616800000000 ] - [ 0.0000305300000000, 0.0000090200000000, -0.0003359100000000 ] - [ -0.0000524700000000, 0.0000105400000000, -0.0003376600000000 ] - [ -0.0000162100000000, 0.0000266600000000, -0.0001745100000000 ] - [ -0.0000135200000000, -0.0000166900000000, -0.0004983900000000 ] - [ -0.0000096900000000, 0.0000064500000000, -0.0003111600000000 ] - [ -0.0000105100000000, 0.0000057700000000, -0.0003129600000000 ] - [ -0.0000096400000000, 0.0000097100000000, -0.0003112800000000 ] - [ -0.0000107000000000, 0.0000089900000000, -0.0003128500000000 ] - [ -0.0003131400000000, 0.0000909000000000, -0.0063932100000000 ] - [ -0.0002945500000000, -0.0000732200000000, 0.0059571600000000 ] - [ -0.0001615600000000, 0.0000015900000000, -0.0002267600000000 ] - [ 0.0005482100000000, 0.0000076800000000, -0.0002163600000000 ] - [ -0.0000112900000000, 0.0000049300000000, -0.0004926400000000 ] - [ -0.0000094900000000, 0.0000019900000000, -0.0005033000000000 ] - [ -0.0000081000000000, 0.0000105800000000, -0.0004989800000000 ] - [ -0.0000126600000000, 0.0000117300000000, -0.0004977400000000 ] - [ -0.0000115600000000, 0.0000163500000000, 0.0002534800000000 ] - [ -0.0000093600000000, 0.0000014100000000, 0.0002056900000000 ] - [ 0.0000026200000000, 0.0000047000000000, 0.0002315600000000 ] - [ -0.0000247000000000, 0.0000059800000000, 0.0002321300000000 ] - [ 0.0000324600000000, 0.0000099600000000, 0.0001109400000000 ] - [ -0.0000538600000000, 0.0000066200000000, 0.0001150800000000 ] - [ -0.0000116700000000, 0.0000290500000000, 0.0001245500000000 ] - [ -0.0000170500000000, -0.0000163100000000, 0.0000961700000000 ] - [ -0.0000101200000000, 0.0002356900000000, -0.0000473700000000 ] - [ -0.0000180700000000, -0.0002189900000000, 0.0001008600000000 ] - [ 0.0003794500000000, 0.0000081800000000, 0.0000280500000000 ] - [ -0.0005145600000000, 0.0000034500000000, 0.0000263800000000 ] - [ -0.0000118800000000, 0.0000098900000000, -0.0001267900000000 ] - [ -0.0000109600000000, 0.0000091600000000, -0.0001290800000000 ] - [ -0.0000103200000000, 0.0000051500000000, -0.0001338000000000 ] - [ -0.0000117300000000, 0.0000053300000000, -0.0001314200000000 ] - [ -0.0000145700000000, -0.0002152900000000, -0.0006282500000000 ] - [ -0.0000141800000000, 0.0002329300000000, 0.0003739600000000 ] - [ -0.0005091000000000, 0.0000055300000000, -0.0001363000000000 ] - [ 0.0003737800000000, 0.0000055400000000, -0.0001276100000000 ] - [ 0.0000186200000000, -0.0000111500000000, -0.0001784900000000 ] - [ 0.0000203800000000, -0.0000076900000000, -0.0001740500000000 ] - [ 0.0000169100000000, -0.0000118900000000, -0.0001750600000000 ] - [ 0.0000223600000000, -0.0000106600000000, -0.0001743300000000 ] - [ -0.0718226100000000, -0.0010374100000000, -0.0009535800000000 ] - [ 0.0113430700000000, 0.0000483600000000, -0.0002763000000000 ] - [ -0.0006180600000000, -0.0068922600000000, 0.0028976400000000 ] - [ -0.0005940600000000, 0.0068858800000000, -0.0034660800000000 ] - [ -0.0000096700000000, 0.0000092300000000, 0.0000416500000000 ] - [ -0.0000100300000000, 0.0000091400000000, 0.0000407600000000 ] - [ -0.0000103300000000, 0.0000049400000000, 0.0000453600000000 ] - [ -0.0000098200000000, 0.0000048600000000, 0.0000418400000000 ] - [ -0.0000063000000000, -0.0000051100000000, 0.0000928800000000 ] - [ -0.0000142900000000, 0.0000118700000000, 0.0000915800000000 ] - [ -0.0000260100000000, 0.0000118100000000, 0.0000912300000000 ] - [ 0.0000038100000000, 0.0000072100000000, 0.0000944500000000 ] - [ 0.0000192200000000, -0.0000130700000000, -0.0007510600000000 ] - [ 0.0000194000000000, -0.0000106400000000, -0.0007496600000000 ] - [ 0.0000177400000000, -0.0000088600000000, -0.0007536200000000 ] - [ 0.0000212700000000, -0.0000087600000000, -0.0007507300000000 ] - [ 0.0000168800000000, -0.0000196100000000, 0.0004516900000000 ] - [ 0.0000028700000000, -0.0000248500000000, 0.0004458700000000 ] - [ 0.0000146100000000, 0.0000159300000000, 0.0004670500000000 ] - [ 0.0000058400000000, 0.0000068000000000, 0.0004683000000000 ] - [ 0.0000048500000000, -0.0000027700000000, -0.0002355700000000 ] - [ 0.0000140600000000, -0.0000085500000000, -0.0001904800000000 ] - [ 0.0000156200000000, -0.0000075200000000, -0.0002355000000000 ] - [ 0.0000047500000000, -0.0000020400000000, -0.0002314500000000 ] - [ 0.0000089200000000, 0.0000105500000000, 0.0002187600000000 ] - [ 0.0000111300000000, -0.0000151700000000, 0.0003309800000000 ] - [ 0.0000319500000000, -0.0000092400000000, 0.0002711800000000 ] - [ -0.0000172500000000, -0.0000076800000000, 0.0002773400000000 ] - [ 0.0292098700000000, -0.0158859200000000, -0.0109632100000000 ] - [ 0.0304520500000000, 0.0167459300000000, 0.0118154800000000 ] - [ 0.0015766800000000, 0.0001340000000000, 0.0000677100000000 ] - [ -0.0004614400000000, -0.0000044300000000, 0.0001417500000000 ] - [ 0.0000155600000000, -0.0000110300000000, 0.0002946600000000 ] - [ 0.0000046500000000, -0.0000064500000000, 0.0002921600000000 ] - [ 0.0000059300000000, 0.0000022600000000, 0.0002858200000000 ] - [ 0.0000145600000000, -0.0000049900000000, 0.0002899900000000 ] - [ 0.0000023200000000, -0.0000562000000000, 0.0003803200000000 ] - [ 0.0000136900000000, 0.0000214300000000, 0.0002591800000000 ] - [ -0.0000594900000000, 0.0000030200000000, 0.0003436900000000 ] - [ 0.0001271800000000, 0.0000096700000000, 0.0003223500000000 ] - [ 0.0000017700000000, -0.0000425000000000, 0.0005271500000000 ] - [ -0.0000055600000000, -0.0000153900000000, 0.0005025800000000 ] - [ -0.0000243100000000, 0.0000312100000000, 0.0004868200000000 ] - [ 0.0000213100000000, 0.0000289100000000, 0.0004866600000000 ] - [ -0.0000000200000000, -0.0000316700000000, 0.0002770300000000 ] - [ -0.0000022800000000, -0.0000014600000000, 0.0002723500000000 ] - [ -0.0000278300000000, 0.0000201900000000, 0.0003236900000000 ] - [ 0.0000242300000000, 0.0000187600000000, 0.0002916100000000 ] - [ 0.0000233100000000, -0.0000038200000000, 0.0001314000000000 ] - [ -0.0000044900000000, 0.0000060300000000, 0.0001323700000000 ] - [ 0.0000039300000000, -0.0000026500000000, 0.0001411400000000 ] - [ 0.0000211300000000, -0.0000208100000000, 0.0001020800000000 ] - [ 0.0002993900000000, 0.0001465900000000, 0.0011332100000000 ] - [ 0.0002714500000000, -0.0001739000000000, -0.0002884500000000 ] - [ -0.0000721500000000, 0.0000104900000000, 0.0004176300000000 ] - [ 0.0000078700000000, -0.0000049800000000, 0.0004246900000000 ] - [ 0.0000418500000000, -0.0000033900000000, 0.0001546300000000 ] - [ -0.0000210500000000, -0.0000045500000000, 0.0001620800000000 ] - [ -0.0000181200000000, -0.0000053500000000, -0.0002923400000000 ] - [ -0.0000212400000000, -0.0000070300000000, 0.0006216400000000 ] - [ 0.0000346500000000, -0.0000302100000000, 0.0003928900000000 ] - [ -0.0000148700000000, -0.0000470700000000, 0.0004309500000000 ] - [ 0.0000256500000000, 0.0000421300000000, 0.0004313900000000 ] - [ -0.0000070800000000, 0.0000132600000000, 0.0004298200000000 ] - [ 0.0029944600000000, -0.0000097200000000, 0.0000983000000000 ] - [ -0.0011857900000000, -0.0000091800000000, -0.0000411800000000 ] - [ 0.0000387600000000, 0.0006994800000000, -0.0007483200000000 ] - [ 0.0000307500000000, -0.0007092900000000, 0.0006630000000000 ] - [ 0.0000086900000000, -0.0000124200000000, -0.0002731100000000 ] - [ 0.0000113500000000, -0.0000138700000000, -0.0002772000000000 ] - [ 0.0000106800000000, 0.0000016100000000, -0.0002541100000000 ] - [ 0.0000082600000000, 0.0000032800000000, -0.0002285800000000 ] - [ 0.0000167700000000, 0.0000027400000000, -0.0004032100000000 ] - [ 0.0000033700000000, 0.0000073900000000, -0.0003999200000000 ] - [ 0.0000059200000000, -0.0000120600000000, -0.0003945300000000 ] - [ 0.0000141100000000, -0.0000199600000000, -0.0003985900000000 ] - [ -0.0000143600000000, -0.0004242000000000, 0.0013346200000000 ] - [ 0.0000216500000000, 0.0003972200000000, -0.0005289700000000 ] - [ -0.0015502900000000, -0.0000054000000000, 0.0004177200000000 ] - [ 0.0007154900000000, 0.0000132700000000, 0.0004018300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0061719900000000, 0.0035634000000000, 0.0014423500000000 ] - [ -0.0061719900000000, 0.0035634000000000, 0.0014423500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008003900000000 ] - [ 0.0000000000000000, -0.0071268000000000, 0.0014423500000000 ] - [ -0.0000008500000000, 0.0000004900000000, -0.0000927600000000 ] - [ 0.0000008500000000, 0.0000004900000000, -0.0000927600000000 ] - [ 0.0000000000000000, -0.0000009900000000, -0.0000927600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000927400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001334400000000 ] - [ 0.0000000000000000, -0.0000156400000000, 0.0001353300000000 ] - [ 0.0000135400000000, 0.0000078200000000, 0.0001353300000000 ] - [ -0.0000135400000000, 0.0000078200000000, 0.0001353300000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0001493200000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0001493200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001497700000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0001493200000000 ] - [ -0.0014869600000000, 0.0008585000000000, 0.0012509900000000 ] - [ 0.0014869600000000, 0.0008585000000000, 0.0012509900000000 ] - [ 0.0000000000000000, -0.0017169900000000, 0.0012509900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010112800000000 ] - [ -0.0000004900000000, -0.0000002800000000, -0.0000413600000000 ] - [ 0.0000004900000000, -0.0000002800000000, -0.0000413600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000417600000000 ] - [ 0.0000000000000000, 0.0000005600000000, -0.0000413600000000 ] - [ -0.0000014600000000, 0.0000008400000000, 0.0006971900000000 ] - [ 0.0000014600000000, 0.0000008400000000, 0.0006971900000000 ] - [ 0.0000000000000000, -0.0000016900000000, 0.0006971900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006888900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005813700000000 ] - [ 0.0000000000000000, -0.0001903800000000, 0.0005816000000000 ] - [ 0.0001648700000000, 0.0000951900000000, 0.0005816000000000 ] - [ -0.0001648700000000, 0.0000951900000000, 0.0005816000000000 ] - [ 0.0004988200000000, -0.0002880000000000, 0.0006073100000000 ] - [ -0.0004988200000000, -0.0002880000000000, 0.0006073100000000 ] - [ 0.0000000000000000, 0.0005759900000000, 0.0006073100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002461200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003480600000000 ] - [ 0.0000000000000000, 0.0000006900000000, 0.0003421600000000 ] - [ -0.0000006000000000, -0.0000003500000000, 0.0003421600000000 ] - [ 0.0000006000000000, -0.0000003500000000, 0.0003421600000000 ] - [ 0.0000755600000000, 0.0000436200000000, 0.0004483200000000 ] - [ -0.0000755600000000, 0.0000436200000000, 0.0004483200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000870800000000 ] - [ 0.0000000000000000, -0.0000872500000000, 0.0004483200000000 ] - [ 0.0000020500000000, 0.0000011800000000, 0.0002868600000000 ] - [ -0.0000020500000000, 0.0000011800000000, 0.0002868600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002874200000000 ] - [ 0.0000000000000000, -0.0000023700000000, 0.0002868600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0743338700000000 ] - [ 0.0000000000000000, -0.0036760400000000, -0.0063772600000000 ] - [ 0.0031835400000000, 0.0018380200000000, -0.0063772600000000 ] - [ -0.0031835400000000, 0.0018380200000000, -0.0063772600000000 ] - [ -0.0000063100000000, 0.0000036400000000, 0.0005196800000000 ] - [ 0.0000063100000000, 0.0000036400000000, 0.0005196800000000 ] - [ 0.0000000000000000, -0.0000072900000000, 0.0005196800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005197400000000 ] - [ -0.0000243100000000, -0.0000140300000000, 0.0005650400000000 ] - [ 0.0000243100000000, -0.0000140300000000, 0.0005650400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005558700000000 ] - [ 0.0000000000000000, 0.0000280700000000, 0.0005650400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002654600000000 ] - [ 0.0000000000000000, 0.0000010600000000, -0.0002711800000000 ] - [ -0.0000009200000000, -0.0000005300000000, -0.0002711800000000 ] - [ 0.0000009200000000, -0.0000005300000000, -0.0002711800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000025300000000 ] - [ 0.0000000000000000, 0.0000027900000000, -0.0000061000000000 ] - [ -0.0000024200000000, -0.0000013900000000, -0.0000061000000000 ] - [ 0.0000024200000000, -0.0000013900000000, -0.0000061000000000 ] - [ 0.0000017500000000, 0.0000010100000000, -0.0006681500000000 ] - [ -0.0000017500000000, 0.0000010100000000, -0.0006681500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006664700000000 ] - [ 0.0000000000000000, -0.0000020200000000, -0.0006681500000000 ] - [ -0.0000024900000000, 0.0000014400000000, -0.0001934000000000 ] - [ 0.0000024900000000, 0.0000014400000000, -0.0001934000000000 ] - [ 0.0000000000000000, -0.0000028800000000, -0.0001934000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001680800000000 ] - [ -0.0127422200000000, 0.0073567200000000, 0.0099725000000000 ] - [ 0.0127422200000000, 0.0073567200000000, 0.0099725000000000 ] - [ 0.0000000000000000, -0.0147134400000000, 0.0099725000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025468700000000 ] - [ 0.0000010700000000, 0.0000006200000000, -0.0001763000000000 ] - [ -0.0000010700000000, 0.0000006200000000, -0.0001763000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001794500000000 ] - [ 0.0000000000000000, -0.0000012400000000, -0.0001763000000000 ] - [ -0.0000719500000000, 0.0000415400000000, -0.0000107300000000 ] - [ 0.0000719500000000, 0.0000415400000000, -0.0000107300000000 ] - [ 0.0000000000000000, -0.0000830800000000, -0.0000107300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005520200000000 ] - [ 0.0000067400000000, 0.0000038900000000, 0.0000830200000000 ] - [ -0.0000067400000000, 0.0000038900000000, 0.0000830200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000912700000000 ] - [ 0.0000000000000000, -0.0000077800000000, 0.0000830200000000 ] - [ -0.0000033600000000, 0.0000019400000000, -0.0002332900000000 ] - [ 0.0000033600000000, 0.0000019400000000, -0.0002332900000000 ] - [ 0.0000000000000000, -0.0000038700000000, -0.0002332900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002261100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002375700000000 ] - [ 0.0000000000000000, 0.0000365200000000, -0.0003048900000000 ] - [ -0.0000316200000000, -0.0000182600000000, -0.0003048900000000 ] - [ 0.0000316200000000, -0.0000182600000000, -0.0003048900000000 ] - [ -0.0010738200000000, -0.0006199700000000, -0.0003657100000000 ] - [ 0.0010738200000000, -0.0006199700000000, -0.0003657100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009751100000000 ] - [ 0.0000000000000000, 0.0012399400000000, -0.0003657100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002755400000000 ] - [ 0.0000000000000000, -0.0000502600000000, -0.0003364800000000 ] - [ 0.0000435300000000, 0.0000251300000000, -0.0003364800000000 ] - [ -0.0000435300000000, 0.0000251300000000, -0.0003364800000000 ] - [ 0.0000034700000000, 0.0000020100000000, -0.0000222100000000 ] - [ -0.0000034700000000, 0.0000020100000000, -0.0000222100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000434600000000 ] - [ 0.0000000000000000, -0.0000040100000000, -0.0000222100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0456791600000000 ] - [ 0.0000000000000000, 0.0000905600000000, 0.0025487900000000 ] - [ -0.0000784200000000, -0.0000452800000000, 0.0025487900000000 ] - [ 0.0000784200000000, -0.0000452800000000, 0.0025487900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007986500000000 ] - [ 0.0000000000000000, -0.0000016500000000, -0.0008058000000000 ] - [ 0.0000014300000000, 0.0000008200000000, -0.0008058000000000 ] - [ -0.0000014300000000, 0.0000008200000000, -0.0008058000000000 ] - [ 0.0000023600000000, -0.0000013600000000, -0.0008656400000000 ] - [ -0.0000023600000000, -0.0000013600000000, -0.0008656400000000 ] - [ 0.0000000000000000, 0.0000027200000000, -0.0008656400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008665900000000 ] - [ 0.0002270100000000, 0.0001310600000000, 0.0000419600000000 ] - [ -0.0002270100000000, 0.0001310600000000, 0.0000419600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009633300000000 ] - [ 0.0000000000000000, -0.0002621200000000, 0.0000419600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0061753500000000, -0.0035653400000000, -0.0014837300000000 ] - [ 0.0061753500000000, -0.0035653400000000, -0.0014837300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007816500000000 ] - [ 0.0000000000000000, 0.0071306800000000, -0.0014837300000000 ] - [ -0.0000020500000000, 0.0000011800000000, -0.0010176100000000 ] - [ 0.0000020500000000, 0.0000011800000000, -0.0010176100000000 ] - [ 0.0000000000000000, -0.0000023700000000, -0.0010176100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010167500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007959000000000 ] - [ 0.0000000000000000, 0.0000175800000000, -0.0007997200000000 ] - [ -0.0000152300000000, -0.0000087900000000, -0.0007997200000000 ] - [ 0.0000152300000000, -0.0000087900000000, -0.0007997200000000 ] - [ -0.0000005300000000, -0.0000003100000000, -0.0007836400000000 ] - [ 0.0000005300000000, -0.0000003100000000, -0.0007836400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007847300000000 ] - [ 0.0000000000000000, 0.0000006100000000, -0.0007836400000000 ] - [ 0.0014648800000000, -0.0008457500000000, -0.0016725500000000 ] - [ -0.0014648800000000, -0.0008457500000000, -0.0016725500000000 ] - [ 0.0000000000000000, 0.0016915000000000, -0.0016725500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005739900000000 ] - [ -0.0000012500000000, -0.0000007200000000, -0.0009653500000000 ] - [ 0.0000012500000000, -0.0000007200000000, -0.0009653500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009648000000000 ] - [ 0.0000000000000000, 0.0000014500000000, -0.0009653500000000 ] - [ -0.0000003200000000, 0.0000001800000000, -0.0002331000000000 ] - [ 0.0000003200000000, 0.0000001800000000, -0.0002331000000000 ] - [ 0.0000000000000000, -0.0000003700000000, -0.0002331000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002239000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003534300000000 ] - [ 0.0000000000000000, 0.0001876100000000, -0.0003549100000000 ] - [ -0.0001624700000000, -0.0000938000000000, -0.0003549100000000 ] - [ 0.0001624700000000, -0.0000938000000000, -0.0003549100000000 ] - [ -0.0004949800000000, 0.0002857800000000, -0.0005589000000000 ] - [ 0.0004949800000000, 0.0002857800000000, -0.0005589000000000 ] - [ 0.0000000000000000, -0.0005715500000000, -0.0005589000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002013400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005825700000000 ] - [ 0.0000000000000000, 0.0000009100000000, -0.0005796800000000 ] - [ -0.0000007900000000, -0.0000004500000000, -0.0005796800000000 ] - [ 0.0000007900000000, -0.0000004500000000, -0.0005796800000000 ] - [ -0.0000737600000000, -0.0000425800000000, -0.0007169700000000 ] - [ 0.0000737600000000, -0.0000425800000000, -0.0007169700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003597300000000 ] - [ 0.0000000000000000, 0.0000851700000000, -0.0007169700000000 ] - [ -0.0000015000000000, -0.0000008700000000, -0.0006460400000000 ] - [ 0.0000015000000000, -0.0000008700000000, -0.0006460400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006499500000000 ] - [ 0.0000000000000000, 0.0000017300000000, -0.0006460400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0763985700000000 ] - [ 0.0000000000000000, 0.0036622500000000, 0.0058228800000000 ] - [ -0.0031716000000000, -0.0018311200000000, 0.0058228800000000 ] - [ 0.0031716000000000, -0.0018311200000000, 0.0058228800000000 ] - [ 0.0000065500000000, -0.0000037800000000, -0.0004061800000000 ] - [ -0.0000065500000000, -0.0000037800000000, -0.0004061800000000 ] - [ 0.0000000000000000, 0.0000075600000000, -0.0004061800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004063900000000 ] - [ 0.0000243700000000, 0.0000140700000000, -0.0003674000000000 ] - [ -0.0000243700000000, 0.0000140700000000, -0.0003674000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003596200000000 ] - [ 0.0000000000000000, -0.0000281400000000, -0.0003674000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011979100000000 ] - [ 0.0000000000000000, 0.0000011800000000, -0.0011949400000000 ] - [ -0.0000010300000000, -0.0000005900000000, -0.0011949400000000 ] - [ 0.0000010300000000, -0.0000005900000000, -0.0011949400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009213000000000 ] - [ 0.0000000000000000, 0.0000074900000000, 0.0009185800000000 ] - [ -0.0000064800000000, -0.0000037400000000, 0.0009185800000000 ] - [ 0.0000064800000000, -0.0000037400000000, 0.0009185800000000 ] - [ 0.0000020900000000, 0.0000012000000000, 0.0002585900000000 ] - [ -0.0000020900000000, 0.0000012000000000, 0.0002585900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002660200000000 ] - [ 0.0000000000000000, -0.0000024100000000, 0.0002585900000000 ] - [ 0.0000068500000000, -0.0000039600000000, 0.0007492400000000 ] - [ -0.0000068500000000, -0.0000039600000000, 0.0007492400000000 ] - [ 0.0000000000000000, 0.0000079100000000, 0.0007492400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007228600000000 ] - [ 0.0126790200000000, -0.0073202400000000, -0.0098408500000000 ] - [ -0.0126790200000000, -0.0073202400000000, -0.0098408500000000 ] - [ 0.0000000000000000, 0.0146404800000000, -0.0098408500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023338900000000 ] - [ 0.0000032000000000, 0.0000018500000000, 0.0007558100000000 ] - [ -0.0000032000000000, 0.0000018500000000, 0.0007558100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007528000000000 ] - [ 0.0000000000000000, -0.0000037000000000, 0.0007558100000000 ] - [ 0.0000655500000000, -0.0000378400000000, 0.0006601400000000 ] - [ -0.0000655500000000, -0.0000378400000000, 0.0006601400000000 ] - [ 0.0000000000000000, 0.0000756900000000, 0.0006601400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011995300000000 ] - [ 0.0000037400000000, 0.0000021600000000, 0.0010141500000000 ] - [ -0.0000037400000000, 0.0000021600000000, 0.0010141500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010173500000000 ] - [ 0.0000000000000000, -0.0000043100000000, 0.0010141500000000 ] - [ -0.0000023800000000, 0.0000013700000000, 0.0007114600000000 ] - [ 0.0000023800000000, 0.0000013700000000, 0.0007114600000000 ] - [ 0.0000000000000000, -0.0000027400000000, 0.0007114600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007063300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005781300000000 ] - [ 0.0000000000000000, -0.0000395500000000, 0.0006568400000000 ] - [ 0.0000342500000000, 0.0000197800000000, 0.0006568400000000 ] - [ -0.0000342500000000, 0.0000197800000000, 0.0006568400000000 ] - [ 0.0010652000000000, 0.0006149900000000, 0.0012137400000000 ] - [ -0.0010652000000000, 0.0006149900000000, 0.0012137400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001117500000000 ] - [ 0.0000000000000000, -0.0012299800000000, 0.0012137400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005871900000000 ] - [ 0.0000000000000000, 0.0000423800000000, 0.0006419000000000 ] - [ -0.0000367000000000, -0.0000211900000000, 0.0006419000000000 ] - [ 0.0000367000000000, -0.0000211900000000, 0.0006419000000000 ] - [ -0.0000032500000000, -0.0000018700000000, 0.0009004700000000 ] - [ 0.0000032500000000, -0.0000018700000000, 0.0009004700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009194100000000 ] - [ 0.0000000000000000, 0.0000037500000000, 0.0009004700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0483608300000000 ] - [ 0.0000000000000000, -0.0000806100000000, -0.0026123900000000 ] - [ 0.0000698100000000, 0.0000403000000000, -0.0026123900000000 ] - [ -0.0000698100000000, 0.0000403000000000, -0.0026123900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001433700000000 ] - [ 0.0000000000000000, -0.0000011300000000, 0.0001399300000000 ] - [ 0.0000009800000000, 0.0000005600000000, 0.0001399300000000 ] - [ -0.0000009800000000, 0.0000005600000000, 0.0001399300000000 ] - [ 0.0000019100000000, -0.0000011000000000, 0.0000617300000000 ] - [ -0.0000019100000000, -0.0000011000000000, 0.0000617300000000 ] - [ 0.0000000000000000, 0.0000022100000000, 0.0000617300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000576600000000 ] - [ -0.0002216800000000, -0.0001279900000000, 0.0007954600000000 ] - [ 0.0002216800000000, -0.0001279900000000, 0.0007954600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001235100000000 ] - [ 0.0000000000000000, 0.0002559700000000, 0.0007954600000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000034600000000, 0.0000066100000000, -0.0000063800000000 ] - [ -0.0000253800000000, 0.0000068300000000, -0.0000063900000000 ] - [ -0.0000105300000000, 0.0000150000000000, 0.0000175000000000 ] - [ -0.0000101500000000, -0.0000009300000000, -0.0000303900000000 ] - [ -0.0000183300000000, 0.0000071800000000, -0.0005602600000000 ] - [ -0.0000055700000000, 0.0000073800000000, -0.0005601400000000 ] - [ -0.0000110300000000, 0.0000037900000000, -0.0005581100000000 ] - [ -0.0000107700000000, 0.0000099900000000, -0.0005622100000000 ] - [ -0.0000109900000000, 0.0000074300000000, -0.0003328100000000 ] - [ -0.0000101800000000, 0.0000078200000000, -0.0003328400000000 ] - [ -0.0000109700000000, 0.0000068200000000, -0.0003329100000000 ] - [ -0.0000104500000000, 0.0000073300000000, -0.0003326000000000 ] - [ 0.0000059900000000, 0.0000076900000000, -0.0003215500000000 ] - [ -0.0000226400000000, 0.0000078800000000, -0.0003217400000000 ] - [ -0.0000126600000000, 0.0000184000000000, -0.0003502000000000 ] - [ -0.0000123200000000, -0.0000030000000000, -0.0002932000000000 ] - [ -0.0000121500000000, 0.0000074300000000, -0.0002164200000000 ] - [ -0.0000095800000000, 0.0000071000000000, -0.0002167600000000 ] - [ -0.0000101100000000, 0.0000063400000000, -0.0002177900000000 ] - [ -0.0000107400000000, 0.0000074200000000, -0.0002152800000000 ] - [ -0.0000107400000000, 0.0000068300000000, -0.0005058400000000 ] - [ -0.0000100500000000, 0.0000071800000000, -0.0005055800000000 ] - [ -0.0000111000000000, 0.0000077200000000, -0.0005061700000000 ] - [ -0.0000104700000000, 0.0000076700000000, -0.0005057500000000 ] - [ -0.0000116600000000, 0.0000073600000000, 0.0002297500000000 ] - [ -0.0000099400000000, 0.0000077800000000, 0.0002300100000000 ] - [ -0.0000109500000000, 0.0000062900000000, 0.0002300100000000 ] - [ -0.0000102900000000, 0.0000070500000000, 0.0002302400000000 ] - [ -0.0000138600000000, 0.0002322500000000, 0.0006078400000000 ] - [ -0.0000149500000000, -0.0002179000000000, -0.0003799600000000 ] - [ 0.0003754400000000, 0.0000078600000000, 0.0001145100000000 ] - [ -0.0005105200000000, 0.0000076000000000, 0.0001110400000000 ] - [ 0.0000305600000000, 0.0000071800000000, 0.0000239700000000 ] - [ -0.0000517700000000, 0.0000070400000000, 0.0000231900000000 ] - [ -0.0000140800000000, 0.0000286900000000, 0.0001863300000000 ] - [ -0.0000144300000000, -0.0000146700000000, -0.0001398700000000 ] - [ -0.0000108400000000, 0.0000075000000000, -0.0001202400000000 ] - [ -0.0000111000000000, 0.0000074500000000, -0.0001200700000000 ] - [ -0.0000109200000000, 0.0000074300000000, -0.0001201100000000 ] - [ -0.0000111900000000, 0.0000072600000000, -0.0001202700000000 ] - [ -0.0000106100000000, 0.0000073600000000, -0.0001369200000000 ] - [ -0.0000107900000000, 0.0000068500000000, -0.0001373200000000 ] - [ -0.0000100900000000, 0.0000070100000000, -0.0001374700000000 ] - [ -0.0000108800000000, 0.0000071900000000, -0.0001367500000000 ] - [ 0.0010405200000000, -0.0000055000000000, -0.0001820400000000 ] - [ -0.0007946900000000, -0.0000129600000000, -0.0001848600000000 ] - [ -0.0005352500000000, 0.0009053000000000, 0.0016066400000000 ] - [ -0.0005389400000000, -0.0009162700000000, -0.0019828700000000 ] - [ -0.0000103400000000, 0.0000060100000000, -0.0002880200000000 ] - [ -0.0000110000000000, 0.0000087600000000, -0.0002752700000000 ] - [ -0.0000130800000000, 0.0000074400000000, -0.0002815800000000 ] - [ -0.0000083800000000, 0.0000070500000000, -0.0002817800000000 ] - [ -0.0716088300000000, -0.0010292700000000, -0.0006026800000000 ] - [ 0.0112821500000000, 0.0000455400000000, 0.0000626300000000 ] - [ -0.0005970500000000, -0.0068465900000000, 0.0032906100000000 ] - [ -0.0005798500000000, 0.0068406200000000, -0.0031784000000000 ] - [ -0.0001495100000000, 0.0000054900000000, 0.0000933100000000 ] - [ 0.0005400800000000, 0.0000074200000000, 0.0001014900000000 ] - [ -0.0003075400000000, 0.0000935300000000, -0.0060439200000000 ] - [ -0.0002951700000000, -0.0000817900000000, 0.0062449400000000 ] - [ 0.0000160300000000, 0.0001518600000000, -0.0006216400000000 ] - [ 0.0000168600000000, -0.0001735500000000, -0.0008538800000000 ] - [ 0.0002983200000000, -0.0000101000000000, -0.0007377900000000 ] - [ -0.0003919100000000, -0.0000093900000000, -0.0007380400000000 ] - [ 0.0000093700000000, -0.0000052600000000, 0.0004578200000000 ] - [ 0.0000100000000000, -0.0000056000000000, 0.0004586100000000 ] - [ 0.0000098800000000, -0.0000053000000000, 0.0004581700000000 ] - [ 0.0000093900000000, -0.0000052400000000, 0.0004580600000000 ] - [ 0.0000097200000000, -0.0000054500000000, -0.0002086900000000 ] - [ 0.0000100900000000, -0.0000054200000000, -0.0002087500000000 ] - [ 0.0000096900000000, -0.0000052300000000, -0.0002092400000000 ] - [ 0.0000098800000000, -0.0000050600000000, -0.0002093400000000 ] - [ 0.0000097300000000, -0.0000052500000000, 0.0002754800000000 ] - [ 0.0000104100000000, -0.0000055300000000, 0.0002755000000000 ] - [ 0.0000102500000000, -0.0000057700000000, 0.0002754100000000 ] - [ 0.0000101800000000, -0.0000053700000000, 0.0002757500000000 ] - [ 0.0000087300000000, -0.0000056100000000, 0.0001083000000000 ] - [ 0.0000117900000000, -0.0000059800000000, 0.0001080500000000 ] - [ 0.0000106700000000, -0.0000061900000000, 0.0001110400000000 ] - [ 0.0000101700000000, -0.0000045300000000, 0.0001065700000000 ] - [ 0.0000060100000000, -0.0000051200000000, 0.0002759300000000 ] - [ 0.0000125900000000, -0.0000050900000000, 0.0002764400000000 ] - [ 0.0000114400000000, -0.0000080800000000, 0.0002668000000000 ] - [ 0.0000115200000000, -0.0000022000000000, 0.0002855300000000 ] - [ 0.0000434800000000, -0.0000057000000000, 0.0003212000000000 ] - [ -0.0000220100000000, -0.0000061800000000, 0.0003225100000000 ] - [ -0.0000187400000000, -0.0000036000000000, -0.0001279900000000 ] - [ -0.0000199800000000, -0.0000066300000000, 0.0007730100000000 ] - [ -0.0002140400000000, -0.0000003600000000, 0.0005415700000000 ] - [ 0.0001648300000000, 0.0000014400000000, 0.0005431900000000 ] - [ 0.0003399700000000, -0.0003199800000000, 0.0011143600000000 ] - [ 0.0003410300000000, 0.0003206300000000, -0.0000276300000000 ] - [ 0.0036667900000000, -0.0000176100000000, 0.0003780800000000 ] - [ -0.0010651900000000, 0.0000002600000000, 0.0002495000000000 ] - [ 0.0000123500000000, 0.0006218000000000, -0.0004905700000000 ] - [ 0.0000107200000000, -0.0006220000000000, 0.0009863400000000 ] - [ 0.0000042400000000, 0.0003972100000000, -0.0007501800000000 ] - [ 0.0000033600000000, -0.0004080500000000, 0.0010905200000000 ] - [ 0.0007012900000000, -0.0000051500000000, 0.0001679600000000 ] - [ -0.0015325400000000, -0.0000035500000000, 0.0001771800000000 ] - [ 0.0000353100000000, -0.0000056000000000, 0.0004243600000000 ] - [ -0.0000214600000000, -0.0000052400000000, 0.0004243500000000 ] - [ 0.0000093000000000, 0.0000089600000000, 0.0003655800000000 ] - [ 0.0000101500000000, -0.0000202300000000, 0.0004828100000000 ] - [ 0.0000096900000000, -0.0000051600000000, 0.0001557100000000 ] - [ 0.0000102900000000, -0.0000051700000000, 0.0001567100000000 ] - [ 0.0000103000000000, -0.0000053100000000, 0.0001566400000000 ] - [ 0.0000097000000000, -0.0000051100000000, 0.0001566300000000 ] - [ 0.0016230700000000, 0.0001273100000000, 0.0004036500000000 ] - [ -0.0004318100000000, -0.0000070900000000, 0.0004495600000000 ] - [ 0.0289587200000000, -0.0157131300000000, -0.0106293200000000 ] - [ 0.0301987700000000, 0.0165743700000000, 0.0121492300000000 ] - [ 0.0000093300000000, -0.0000064000000000, -0.0000223900000000 ] - [ 0.0000095300000000, -0.0000039900000000, -0.0000552700000000 ] - [ 0.0000072900000000, -0.0000053600000000, -0.0000386600000000 ] - [ 0.0000130800000000, -0.0000052800000000, -0.0000395800000000 ] - [ 0.0000085500000000, -0.0000308000000000, -0.0003262000000000 ] - [ 0.0000086000000000, 0.0000198600000000, -0.0003377600000000 ] - [ -0.0000355100000000, -0.0000052700000000, -0.0003313300000000 ] - [ 0.0001081200000000, -0.0000053200000000, -0.0003322700000000 ] - [ 0.0000112600000000, -0.0000059000000000, -0.0003990300000000 ] - [ 0.0000089200000000, -0.0000058800000000, -0.0003983700000000 ] - [ 0.0000100800000000, -0.0000045300000000, -0.0003982400000000 ] - [ 0.0000100400000000, -0.0000058400000000, -0.0003977600000000 ] - [ 0.0000090900000000, -0.0000055700000000, 0.0004158000000000 ] - [ 0.0000104400000000, -0.0000056200000000, 0.0004159200000000 ] - [ 0.0000099400000000, -0.0000053500000000, 0.0004166600000000 ] - [ 0.0000100600000000, -0.0000046600000000, 0.0004150900000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000006900000000, 0.0004612200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004526200000000 ] - [ -0.0000006000000000, 0.0000003500000000, 0.0004612200000000 ] - [ 0.0000006000000000, 0.0000003500000000, 0.0004612200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001065000000000 ] - [ 0.0000000000000000, 0.0000136900000000, -0.0000911000000000 ] - [ -0.0000118500000000, -0.0000068400000000, -0.0000911000000000 ] - [ 0.0000118500000000, -0.0000068400000000, -0.0000911000000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0001313000000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0001313000000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0001313000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001319000000000 ] - [ 0.0000000000000000, -0.0002106200000000, 0.0001789000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000691900000000 ] - [ -0.0001824000000000, 0.0001053100000000, 0.0001789000000000 ] - [ 0.0001824000000000, 0.0001053100000000, 0.0001789000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002561100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002482900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002482900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002482900000000 ] - [ 0.0000000000000000, 0.0000010100000000, -0.0000418300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000419900000000 ] - [ 0.0000008700000000, -0.0000005000000000, -0.0000418300000000 ] - [ -0.0000008700000000, -0.0000005000000000, -0.0000418300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006997900000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0006943700000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0006943700000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0006943700000000 ] - [ -0.0000764500000000, 0.0000441400000000, 0.0006965800000000 ] - [ 0.0000764500000000, 0.0000441400000000, 0.0006965800000000 ] - [ 0.0000000000000000, -0.0000882700000000, 0.0006965800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003451500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004929400000000 ] - [ 0.0000000000000000, -0.0000160500000000, 0.0004941000000000 ] - [ 0.0000139000000000, 0.0000080200000000, 0.0004941000000000 ] - [ -0.0000139000000000, 0.0000080200000000, 0.0004941000000000 ] - [ -0.0000056800000000, 0.0000032800000000, 0.0003447700000000 ] - [ 0.0000056800000000, 0.0000032800000000, 0.0003447700000000 ] - [ 0.0000000000000000, -0.0000065600000000, 0.0003447700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003437500000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0003269600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003264700000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0003269600000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0003269600000000 ] - [ 0.0000000000000000, 0.0070197900000000, 0.0010805000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006879200000000 ] - [ 0.0060793200000000, -0.0035099000000000, 0.0010805000000000 ] - [ -0.0060793200000000, -0.0035099000000000, 0.0010805000000000 ] - [ -0.0000003400000000, 0.0000002000000000, 0.0001826000000000 ] - [ 0.0000003400000000, 0.0000002000000000, 0.0001826000000000 ] - [ 0.0000000000000000, -0.0000003900000000, 0.0001826000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001824500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0731115000000000 ] - [ 0.0000000000000000, -0.0037393200000000, -0.0060899000000000 ] - [ 0.0032383500000000, 0.0018696600000000, -0.0060899000000000 ] - [ -0.0032383500000000, 0.0018696600000000, -0.0060899000000000 ] - [ 0.0000000000000000, -0.0016910900000000, 0.0015697600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007234800000000 ] - [ -0.0014645300000000, 0.0008455500000000, 0.0015697600000000 ] - [ 0.0014645300000000, 0.0008455500000000, 0.0015697600000000 ] - [ -0.0005622800000000, 0.0003246300000000, -0.0001656200000000 ] - [ 0.0005622800000000, 0.0003246300000000, -0.0001656200000000 ] - [ 0.0000000000000000, -0.0006492700000000, -0.0001656200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004830700000000 ] - [ 0.0000004200000000, -0.0000002400000000, -0.0000069400000000 ] - [ -0.0000004200000000, -0.0000002400000000, -0.0000069400000000 ] - [ 0.0000000000000000, 0.0000004900000000, -0.0000069400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000060800000000 ] - [ 0.0000000000000000, -0.0000006700000000, -0.0006714100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006731200000000 ] - [ -0.0000005800000000, 0.0000003400000000, -0.0006714100000000 ] - [ 0.0000005800000000, 0.0000003400000000, -0.0006714100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001878700000000 ] - [ 0.0000000000000000, -0.0000010100000000, -0.0001882000000000 ] - [ 0.0000008800000000, 0.0000005100000000, -0.0001882000000000 ] - [ -0.0000008800000000, 0.0000005100000000, -0.0001882000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003533700000000 ] - [ 0.0000000000000000, 0.0000002900000000, -0.0003563700000000 ] - [ -0.0000002500000000, -0.0000001500000000, -0.0003563700000000 ] - [ 0.0000002500000000, -0.0000001500000000, -0.0003563700000000 ] - [ 0.0000000000000000, 0.0000443100000000, -0.0001932600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001641600000000 ] - [ 0.0000383700000000, -0.0000221500000000, -0.0001932600000000 ] - [ -0.0000383700000000, -0.0000221500000000, -0.0001932600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001076300000000 ] - [ 0.0000000000000000, -0.0000483800000000, -0.0001696900000000 ] - [ 0.0000419000000000, 0.0000241900000000, -0.0001696900000000 ] - [ -0.0000419000000000, 0.0000241900000000, -0.0001696900000000 ] - [ 0.0000000000000000, -0.0011966500000000, -0.0003170200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012518200000000 ] - [ -0.0010363300000000, 0.0005983200000000, -0.0003170200000000 ] - [ 0.0010363300000000, 0.0005983200000000, -0.0003170200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0452935300000000 ] - [ 0.0000000000000000, 0.0006428700000000, 0.0029230800000000 ] - [ -0.0005567400000000, -0.0003214400000000, 0.0029230800000000 ] - [ 0.0005567400000000, -0.0003214400000000, 0.0029230800000000 ] - [ -0.0002266700000000, 0.0001308700000000, -0.0001968400000000 ] - [ 0.0002266700000000, 0.0001308700000000, -0.0001968400000000 ] - [ 0.0000000000000000, -0.0002617400000000, -0.0001968400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007032300000000 ] - [ 0.0000000000000000, -0.0000041100000000, -0.0000466400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000226200000000 ] - [ -0.0000035600000000, 0.0000020600000000, -0.0000466400000000 ] - [ 0.0000035600000000, 0.0000020600000000, -0.0000466400000000 ] - [ 0.0000002000000000, -0.0000001100000000, -0.0003084700000000 ] - [ -0.0000002000000000, -0.0000001100000000, -0.0003084700000000 ] - [ 0.0000000000000000, 0.0000002300000000, -0.0003084700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003095000000000 ] - [ 0.0000000000000000, -0.0146011500000000, 0.0102883700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030079000000000 ] - [ -0.0126449700000000, 0.0073005800000000, 0.0102883700000000 ] - [ 0.0126449700000000, 0.0073005800000000, 0.0102883700000000 ] - [ -0.0000012700000000, 0.0000007300000000, -0.0005023900000000 ] - [ 0.0000012700000000, 0.0000007300000000, -0.0005023900000000 ] - [ 0.0000000000000000, -0.0000014700000000, -0.0005023900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005023500000000 ] - [ 0.0000568400000000, -0.0000328200000000, -0.0006706200000000 ] - [ -0.0000568400000000, -0.0000328200000000, -0.0006706200000000 ] - [ 0.0000000000000000, 0.0000656300000000, -0.0006706200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012392000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008778900000000 ] - [ 0.0000000000000000, -0.0000022000000000, -0.0008597000000000 ] - [ 0.0000019000000000, 0.0000011000000000, -0.0008597000000000 ] - [ -0.0000019000000000, 0.0000011000000000, -0.0008597000000000 ] - [ 0.0000000000000000, 0.0000003000000000, -0.0000483000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000480300000000 ] - [ 0.0000002600000000, -0.0000001500000000, -0.0000483000000000 ] - [ -0.0000002600000000, -0.0000001500000000, -0.0000483000000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000003900000000, -0.0004640100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004517700000000 ] - [ 0.0000003400000000, -0.0000002000000000, -0.0004640100000000 ] - [ -0.0000003400000000, -0.0000002000000000, -0.0004640100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010151900000000 ] - [ 0.0000000000000000, -0.0000110400000000, -0.0010306100000000 ] - [ 0.0000095600000000, 0.0000055200000000, -0.0010306100000000 ] - [ -0.0000095600000000, 0.0000055200000000, -0.0010306100000000 ] - [ 0.0000006000000000, -0.0000003500000000, -0.0008026600000000 ] - [ -0.0000006000000000, -0.0000003500000000, -0.0008026600000000 ] - [ 0.0000000000000000, 0.0000006900000000, -0.0008026600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007991600000000 ] - [ 0.0000000000000000, 0.0002053100000000, -0.0008150800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007046300000000 ] - [ 0.0001778000000000, -0.0001026500000000, -0.0008150800000000 ] - [ -0.0001778000000000, -0.0001026500000000, -0.0008150800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006780900000000 ] - [ 0.0000000000000000, 0.0000018800000000, -0.0006756200000000 ] - [ -0.0000016300000000, -0.0000009400000000, -0.0006756200000000 ] - [ 0.0000016300000000, -0.0000009400000000, -0.0006756200000000 ] - [ 0.0000000000000000, -0.0000007200000000, -0.0009586600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009587700000000 ] - [ -0.0000006300000000, 0.0000003600000000, -0.0009586600000000 ] - [ 0.0000006300000000, 0.0000003600000000, -0.0009586600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002261400000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0002234100000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0002234100000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0002234100000000 ] - [ 0.0000746100000000, -0.0000430800000000, -0.0004650800000000 ] - [ -0.0000746100000000, -0.0000430800000000, -0.0004650800000000 ] - [ 0.0000000000000000, 0.0000861500000000, -0.0004650800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001190500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004375800000000 ] - [ 0.0000000000000000, 0.0000194300000000, -0.0004435500000000 ] - [ -0.0000168300000000, -0.0000097200000000, -0.0004435500000000 ] - [ 0.0000168300000000, -0.0000097200000000, -0.0004435500000000 ] - [ 0.0000049100000000, -0.0000028300000000, -0.0005879300000000 ] - [ -0.0000049100000000, -0.0000028300000000, -0.0005879300000000 ] - [ 0.0000000000000000, 0.0000056700000000, -0.0005879300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005863100000000 ] - [ 0.0000000000000000, 0.0000032700000000, -0.0006008000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005970800000000 ] - [ 0.0000028300000000, -0.0000016400000000, -0.0006008000000000 ] - [ -0.0000028300000000, -0.0000016400000000, -0.0006008000000000 ] - [ 0.0000000000000000, -0.0070246000000000, -0.0014725400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003239100000000 ] - [ -0.0060834800000000, 0.0035123000000000, -0.0014725400000000 ] - [ 0.0060834800000000, 0.0035123000000000, -0.0014725400000000 ] - [ 0.0000017500000000, -0.0000010100000000, -0.0007415600000000 ] - [ -0.0000017500000000, -0.0000010100000000, -0.0007415600000000 ] - [ 0.0000000000000000, 0.0000020200000000, -0.0007415600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007416900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0757766700000000 ] - [ 0.0000000000000000, 0.0037228400000000, 0.0062105400000000 ] - [ -0.0032240700000000, -0.0018614200000000, 0.0062105400000000 ] - [ 0.0032240700000000, -0.0018614200000000, 0.0062105400000000 ] - [ 0.0000000000000000, 0.0016668900000000, -0.0013612000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009134600000000 ] - [ 0.0014435700000000, -0.0008334500000000, -0.0013612000000000 ] - [ -0.0014435700000000, -0.0008334500000000, -0.0013612000000000 ] - [ 0.0005576800000000, -0.0003219700000000, -0.0013064900000000 ] - [ -0.0005576800000000, -0.0003219700000000, -0.0013064900000000 ] - [ 0.0000000000000000, 0.0006439500000000, -0.0013064900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009944200000000 ] - [ -0.0000053000000000, 0.0000030600000000, 0.0009256500000000 ] - [ 0.0000053000000000, 0.0000030600000000, 0.0009256500000000 ] - [ 0.0000000000000000, -0.0000061200000000, 0.0009256500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009149400000000 ] - [ 0.0000000000000000, -0.0000045400000000, 0.0002564400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002493700000000 ] - [ -0.0000039300000000, 0.0000022700000000, 0.0002564400000000 ] - [ 0.0000039300000000, 0.0000022700000000, 0.0002564400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007344500000000 ] - [ 0.0000000000000000, -0.0000087000000000, 0.0007444100000000 ] - [ 0.0000075400000000, 0.0000043500000000, 0.0007444100000000 ] - [ -0.0000075400000000, 0.0000043500000000, 0.0007444100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005722100000000 ] - [ 0.0000000000000000, 0.0000029300000000, 0.0005716900000000 ] - [ -0.0000025400000000, -0.0000014700000000, 0.0005716900000000 ] - [ 0.0000025400000000, -0.0000014700000000, 0.0005716900000000 ] - [ 0.0000000000000000, -0.0000471300000000, 0.0007568800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007264100000000 ] - [ -0.0000408200000000, 0.0000235700000000, 0.0007568800000000 ] - [ 0.0000408200000000, 0.0000235700000000, 0.0007568800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007612800000000 ] - [ 0.0000000000000000, 0.0000502900000000, 0.0008172000000000 ] - [ -0.0000435500000000, -0.0000251400000000, 0.0008172000000000 ] - [ 0.0000435500000000, -0.0000251400000000, 0.0008172000000000 ] - [ 0.0000000000000000, 0.0011896500000000, 0.0014095100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001461300000000 ] - [ 0.0010302700000000, -0.0005948300000000, 0.0014095100000000 ] - [ -0.0010302700000000, -0.0005948300000000, 0.0014095100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0473714300000000 ] - [ 0.0000000000000000, -0.0006460100000000, -0.0024199900000000 ] - [ 0.0005594600000000, 0.0003230000000000, -0.0024199900000000 ] - [ -0.0005594600000000, 0.0003230000000000, -0.0024199900000000 ] - [ 0.0002178200000000, -0.0001257600000000, 0.0005520500000000 ] - [ -0.0002178200000000, -0.0001257600000000, 0.0005520500000000 ] - [ 0.0000000000000000, 0.0002515200000000, 0.0005520500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003358700000000 ] - [ 0.0000000000000000, 0.0000085300000000, 0.0008992000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008745500000000 ] - [ 0.0000073900000000, -0.0000042600000000, 0.0008992000000000 ] - [ -0.0000073900000000, -0.0000042600000000, 0.0008992000000000 ] - [ -0.0000008700000000, 0.0000005000000000, 0.0006223300000000 ] - [ 0.0000008700000000, 0.0000005000000000, 0.0006223300000000 ] - [ 0.0000000000000000, -0.0000010000000000, 0.0006223300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006136400000000 ] - [ 0.0000000000000000, 0.0145121600000000, -0.0094638800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021125000000000 ] - [ 0.0125679000000000, -0.0072560800000000, -0.0094638800000000 ] - [ -0.0125679000000000, -0.0072560800000000, -0.0094638800000000 ] - [ -0.0000001800000000, 0.0000001100000000, 0.0004238800000000 ] - [ 0.0000001800000000, 0.0000001100000000, 0.0004238800000000 ] - [ 0.0000000000000000, -0.0000002100000000, 0.0004238800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004277600000000 ] - [ -0.0000550800000000, 0.0000318000000000, -0.0000090300000000 ] - [ 0.0000550800000000, 0.0000318000000000, -0.0000090300000000 ] - [ 0.0000000000000000, -0.0000636000000000, -0.0000090300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005578200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000706200000000 ] - [ 0.0000000000000000, -0.0000056100000000, 0.0000620400000000 ] - [ 0.0000048600000000, 0.0000028000000000, 0.0000620400000000 ] - [ -0.0000048600000000, 0.0000028000000000, 0.0000620400000000 ] - [ 0.0000000000000000, 0.0000017500000000, 0.0008821300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008831200000000 ] - [ 0.0000015100000000, -0.0000008700000000, 0.0008821300000000 ] - [ -0.0000015100000000, -0.0000008700000000, 0.0008821300000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000282000000000, 0.0000042800000000, 0.0000097200000000 ] - [ -0.0000499000000000, 0.0000058300000000, 0.0000059100000000 ] - [ -0.0000161600000000, 0.0000290900000000, 0.0001726400000000 ] - [ -0.0000132600000000, -0.0000121100000000, -0.0001603000000000 ] - [ -0.0000113400000000, 0.0000072300000000, -0.0005713400000000 ] - [ -0.0000103200000000, 0.0000065400000000, -0.0005695700000000 ] - [ -0.0000105900000000, 0.0000065700000000, -0.0005663400000000 ] - [ -0.0000112100000000, 0.0000077300000000, -0.0005659900000000 ] - [ -0.0000104500000000, 0.0000083500000000, -0.0003405400000000 ] - [ -0.0000114300000000, 0.0000100500000000, -0.0003404400000000 ] - [ -0.0000131900000000, 0.0000056600000000, -0.0003411400000000 ] - [ -0.0000094800000000, 0.0000053400000000, -0.0003344100000000 ] - [ -0.0000275800000000, 0.0000075300000000, -0.0003200100000000 ] - [ 0.0000053300000000, 0.0000064600000000, -0.0003189000000000 ] - [ -0.0000094700000000, -0.0000003200000000, -0.0003148100000000 ] - [ -0.0000115000000000, 0.0000177000000000, -0.0003268300000000 ] - [ -0.0000152400000000, 0.0000082300000000, -0.0002207600000000 ] - [ -0.0000058100000000, 0.0000090400000000, -0.0002224900000000 ] - [ -0.0000108400000000, 0.0000025100000000, -0.0002297000000000 ] - [ -0.0000098600000000, 0.0000083900000000, -0.0002120800000000 ] - [ -0.0000113300000000, 0.0000043900000000, -0.0004926600000000 ] - [ -0.0000102200000000, 0.0000050700000000, -0.0004921300000000 ] - [ -0.0000117600000000, 0.0000097800000000, -0.0004978700000000 ] - [ -0.0000096800000000, 0.0000100700000000, -0.0004934500000000 ] - [ -0.0000133100000000, 0.0000090000000000, 0.0002346000000000 ] - [ -0.0000080400000000, 0.0000105900000000, 0.0002335200000000 ] - [ -0.0000117900000000, 0.0000029500000000, 0.0002342300000000 ] - [ -0.0000091100000000, 0.0000060300000000, 0.0002347800000000 ] - [ -0.0002988300000000, -0.0000732600000000, 0.0062990900000000 ] - [ -0.0003082000000000, 0.0000892900000000, -0.0060484000000000 ] - [ 0.0005484500000000, 0.0000062300000000, 0.0001243000000000 ] - [ -0.0001623100000000, 0.0000056500000000, 0.0001156300000000 ] - [ 0.0003796600000000, 0.0000101700000000, 0.0000270000000000 ] - [ -0.0005147800000000, 0.0000082100000000, 0.0000248900000000 ] - [ -0.0000126900000000, 0.0002326800000000, 0.0005274000000000 ] - [ -0.0000161900000000, -0.0002224600000000, -0.0004724900000000 ] - [ -0.0000140200000000, 0.0000117600000000, -0.0001283800000000 ] - [ -0.0000090400000000, 0.0000117100000000, -0.0001301300000000 ] - [ -0.0000108800000000, 0.0000015900000000, -0.0001331200000000 ] - [ -0.0000112900000000, 0.0000045200000000, -0.0001371700000000 ] - [ -0.0000101700000000, 0.0000141800000000, -0.0001225500000000 ] - [ -0.0000122300000000, 0.0000088200000000, -0.0001201800000000 ] - [ -0.0000059100000000, 0.0000032700000000, -0.0001296400000000 ] - [ -0.0000155900000000, 0.0000018900000000, -0.0001212900000000 ] - [ 0.0004266900000000, -0.0000067700000000, -0.0001886800000000 ] - [ -0.0003958500000000, -0.0000059600000000, -0.0001916000000000 ] - [ 0.0000531000000000, 0.0002449700000000, -0.0001340800000000 ] - [ 0.0000544000000000, -0.0002743100000000, -0.0002440400000000 ] - [ -0.0000097500000000, -0.0000020800000000, -0.0003029000000000 ] - [ -0.0000121300000000, 0.0000204200000000, -0.0002611100000000 ] - [ -0.0000315800000000, 0.0000061500000000, -0.0002852000000000 ] - [ 0.0000088000000000, 0.0000050800000000, -0.0002864300000000 ] - [ -0.0001503200000000, 0.0000062000000000, 0.0000358500000000 ] - [ 0.0005417200000000, 0.0000100800000000, 0.0000318700000000 ] - [ -0.0003020200000000, 0.0000892000000000, -0.0014209400000000 ] - [ -0.0003000100000000, -0.0000848800000000, 0.0014839700000000 ] - [ -0.0718023100000000, -0.0010388400000000, -0.0005544500000000 ] - [ 0.0113392500000000, 0.0000434500000000, 0.0001047500000000 ] - [ -0.0006141400000000, -0.0068883800000000, 0.0032804000000000 ] - [ -0.0005979100000000, 0.0068848600000000, -0.0030845900000000 ] - [ 0.0000178900000000, -0.0000408400000000, -0.0007427100000000 ] - [ 0.0000152800000000, 0.0000215600000000, -0.0007667400000000 ] - [ -0.0000307000000000, -0.0000100600000000, -0.0007559000000000 ] - [ 0.0000708600000000, -0.0000117900000000, -0.0007552200000000 ] - [ -0.0000251000000000, 0.0000180300000000, 0.0004603000000000 ] - [ 0.0000438800000000, 0.0000485100000000, 0.0004692400000000 ] - [ -0.0000168800000000, -0.0000635500000000, 0.0004358700000000 ] - [ 0.0000362900000000, -0.0000241400000000, 0.0004192000000000 ] - [ 0.0000255000000000, -0.0000156300000000, -0.0001881800000000 ] - [ -0.0000063100000000, -0.0000007100000000, -0.0002348100000000 ] - [ -0.0000035700000000, 0.0000067500000000, -0.0001590400000000 ] - [ 0.0000224700000000, -0.0000113600000000, -0.0001836600000000 ] - [ 0.0000153200000000, -0.0000011100000000, 0.0002425000000000 ] - [ 0.0000045500000000, -0.0000396000000000, 0.0002692800000000 ] - [ 0.0000431800000000, 0.0000125700000000, 0.0002728100000000 ] - [ -0.0000225900000000, 0.0000067100000000, 0.0002555000000000 ] - [ 0.0000000500000000, -0.0000120700000000, 0.0000825300000000 ] - [ 0.0000206200000000, 0.0000037800000000, 0.0000873000000000 ] - [ -0.0000042400000000, -0.0000126700000000, 0.0001046300000000 ] - [ 0.0000232200000000, -0.0000015300000000, 0.0000291800000000 ] - [ 0.0000059300000000, 0.0000067000000000, 0.0003375200000000 ] - [ 0.0000131200000000, -0.0000018900000000, 0.0003370600000000 ] - [ 0.0000169800000000, -0.0000149200000000, 0.0003362100000000 ] - [ 0.0000028600000000, -0.0000107400000000, 0.0003372500000000 ] - [ 0.0007018600000000, 0.0000063200000000, 0.0003349600000000 ] - [ -0.0015353500000000, 0.0000089900000000, 0.0003561700000000 ] - [ 0.0000033600000000, 0.0003845700000000, -0.0006125000000000 ] - [ 0.0000050100000000, -0.0004209300000000, 0.0012650000000000 ] - [ -0.0000682300000000, 0.0000118900000000, 0.0005722800000000 ] - [ 0.0000904400000000, 0.0000075100000000, 0.0005759800000000 ] - [ -0.0000047100000000, -0.0000656700000000, 0.0005099000000000 ] - [ -0.0000128300000000, 0.0000501800000000, 0.0006497200000000 ] - [ -0.0000759200000000, 0.0000065900000000, 0.0002234300000000 ] - [ -0.0000448100000000, 0.0000014300000000, 0.0002316500000000 ] - [ 0.0002233200000000, -0.0001708400000000, -0.0005255300000000 ] - [ 0.0002141100000000, 0.0001686400000000, 0.0009650300000000 ] - [ 0.0304658100000000, 0.0167627400000000, 0.0118193200000000 ] - [ 0.0292448200000000, -0.0159061100000000, -0.0109362600000000 ] - [ -0.0004546400000000, -0.0000085300000000, 0.0001497700000000 ] - [ 0.0015692800000000, 0.0001436400000000, 0.0000976300000000 ] - [ 0.0000251700000000, 0.0000012900000000, 0.0004589300000000 ] - [ -0.0000048600000000, 0.0000146200000000, 0.0004464800000000 ] - [ -0.0000316100000000, -0.0000282700000000, 0.0000032200000000 ] - [ -0.0000081600000000, -0.0000104400000000, 0.0009004500000000 ] - [ 0.0000231500000000, -0.0000014500000000, 0.0001539800000000 ] - [ -0.0000033300000000, -0.0000228900000000, 0.0001601300000000 ] - [ 0.0000285900000000, 0.0000095800000000, 0.0001622000000000 ] - [ -0.0000090500000000, -0.0000059000000000, 0.0001289800000000 ] - [ 0.0029141800000000, -0.0000041900000000, 0.0005384600000000 ] - [ -0.0011627100000000, 0.0000100500000000, 0.0003851100000000 ] - [ 0.0000265200000000, 0.0006728800000000, -0.0003249900000000 ] - [ 0.0000403500000000, -0.0007082200000000, 0.0010947500000000 ] - [ 0.0000016100000000, -0.0000165200000000, 0.0000306000000000 ] - [ 0.0000172900000000, 0.0000147200000000, -0.0000790600000000 ] - [ -0.0000237000000000, -0.0000139800000000, -0.0000276000000000 ] - [ 0.0000369200000000, -0.0000052500000000, -0.0000166700000000 ] - [ 0.0000077800000000, 0.0000000100000000, -0.0002857400000000 ] - [ 0.0000125200000000, -0.0000079200000000, -0.0003315100000000 ] - [ 0.0000148800000000, -0.0000081900000000, -0.0003149500000000 ] - [ 0.0000025800000000, -0.0000048700000000, -0.0003203000000000 ] - [ -0.0000074100000000, -0.0000300700000000, -0.0004137200000000 ] - [ 0.0000262700000000, -0.0000314900000000, -0.0004206800000000 ] - [ 0.0000111800000000, 0.0000101100000000, -0.0004138500000000 ] - [ 0.0000085900000000, 0.0000296600000000, -0.0004103700000000 ] - [ 0.0000433000000000, 0.0000074000000000, 0.0004447800000000 ] - [ -0.0000246000000000, 0.0000182000000000, 0.0004564400000000 ] - [ 0.0000003600000000, -0.0000033900000000, 0.0004239700000000 ] - [ 0.0000194900000000, -0.0000433400000000, 0.0004528600000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0004667600000000 ] - [ 0.0000000000000000, -0.0000162200000000, 0.0004663100000000 ] - [ 0.0000140500000000, 0.0000081100000000, 0.0004663100000000 ] - [ -0.0000140500000000, 0.0000081100000000, 0.0004663100000000 ] - [ 0.0000000000000000, -0.0000025000000000, -0.0000954200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000949400000000 ] - [ -0.0000021600000000, 0.0000012500000000, -0.0000954200000000 ] - [ 0.0000021600000000, 0.0000012500000000, -0.0000954200000000 ] - [ 0.0000001600000000, 0.0000000900000000, 0.0001329300000000 ] - [ -0.0000001600000000, 0.0000000900000000, 0.0001329300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001320600000000 ] - [ 0.0000000000000000, -0.0000001800000000, 0.0001329300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001548600000000 ] - [ 0.0000000000000000, 0.0000132200000000, 0.0001515100000000 ] - [ -0.0000114500000000, -0.0000066100000000, 0.0001515100000000 ] - [ 0.0000114500000000, -0.0000066100000000, 0.0001515100000000 ] - [ 0.0000000000000000, -0.0000007300000000, 0.0002502800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002502000000000 ] - [ -0.0000006300000000, 0.0000003600000000, 0.0002502800000000 ] - [ 0.0000006300000000, 0.0000003600000000, 0.0002502800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000324900000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0000404000000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0000404000000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0000404000000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0006970200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006971200000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0006970200000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0006970200000000 ] - [ 0.0014846300000000, 0.0008571500000000, 0.0015847800000000 ] - [ -0.0014846300000000, 0.0008571500000000, 0.0015847800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006846300000000 ] - [ 0.0000000000000000, -0.0017143000000000, 0.0015847800000000 ] - [ 0.0000000000000000, -0.0000871100000000, 0.0006111500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002506400000000 ] - [ -0.0000754400000000, 0.0000435500000000, 0.0006111500000000 ] - [ 0.0000754400000000, 0.0000435500000000, 0.0006111500000000 ] - [ -0.0000007300000000, -0.0000004200000000, 0.0003456400000000 ] - [ 0.0000007300000000, -0.0000004200000000, 0.0003456400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003457600000000 ] - [ 0.0000000000000000, 0.0000008500000000, 0.0003456400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003365600000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0003280100000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0003280100000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0003280100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011085400000000 ] - [ 0.0000000000000000, -0.0007926200000000, 0.0000763200000000 ] - [ 0.0006864300000000, 0.0003963100000000, 0.0000763200000000 ] - [ -0.0006864300000000, 0.0003963100000000, 0.0000763200000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0001872400000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0001872400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001786800000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0001872400000000 ] - [ 0.0000000000000000, -0.0070933500000000, 0.0015109800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007628600000000 ] - [ -0.0061430200000000, 0.0035466700000000, 0.0015109800000000 ] - [ 0.0061430200000000, 0.0035466700000000, 0.0015109800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0740487900000000 ] - [ 0.0000000000000000, -0.0036804600000000, -0.0060151700000000 ] - [ 0.0031873700000000, 0.0018402300000000, -0.0060151700000000 ] - [ -0.0031873700000000, 0.0018402300000000, -0.0060151700000000 ] - [ 0.0000270100000000, 0.0000155900000000, -0.0002913300000000 ] - [ -0.0000270100000000, 0.0000155900000000, -0.0002913300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002073700000000 ] - [ 0.0000000000000000, -0.0000311900000000, -0.0002913300000000 ] - [ -0.0000004700000000, -0.0000002700000000, -0.0000078500000000 ] - [ 0.0000004700000000, -0.0000002700000000, -0.0000078500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000061700000000 ] - [ 0.0000000000000000, 0.0000005400000000, -0.0000078500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006676800000000 ] - [ 0.0000000000000000, 0.0000031000000000, -0.0006704100000000 ] - [ -0.0000026800000000, -0.0000015500000000, -0.0006704100000000 ] - [ 0.0000026800000000, -0.0000015500000000, -0.0006704100000000 ] - [ 0.0000000000000000, -0.0000017100000000, -0.0001896500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001870000000000 ] - [ -0.0000014800000000, 0.0000008500000000, -0.0001896500000000 ] - [ 0.0000014800000000, 0.0000008500000000, -0.0001896500000000 ] - [ 0.0000000000000000, -0.0000027600000000, -0.0003559500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003577100000000 ] - [ -0.0000023900000000, 0.0000013800000000, -0.0003559500000000 ] - [ 0.0000023900000000, 0.0000013800000000, -0.0003559500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001914800000000 ] - [ 0.0000000000000000, -0.0000011900000000, -0.0001835900000000 ] - [ 0.0000010300000000, 0.0000005900000000, -0.0001835900000000 ] - [ -0.0000010300000000, 0.0000005900000000, -0.0001835900000000 ] - [ 0.0000000000000000, -0.0002585800000000, -0.0000517200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008701300000000 ] - [ -0.0002239300000000, 0.0001292900000000, -0.0000517200000000 ] - [ 0.0002239300000000, 0.0001292900000000, -0.0000517200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001581700000000 ] - [ 0.0000000000000000, 0.0001656700000000, 0.0000474400000000 ] - [ -0.0001434700000000, -0.0000828300000000, 0.0000474400000000 ] - [ 0.0001434700000000, -0.0000828300000000, 0.0000474400000000 ] - [ 0.0000000000000000, 0.0010557500000000, -0.0005696400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008358300000000 ] - [ 0.0009143000000000, -0.0005278700000000, -0.0005696400000000 ] - [ -0.0009143000000000, -0.0005278700000000, -0.0005696400000000 ] - [ 0.0127353100000000, 0.0073527300000000, 0.0100266800000000 ] - [ -0.0127353100000000, 0.0073527300000000, 0.0100266800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026283000000000 ] - [ 0.0000000000000000, -0.0147054600000000, 0.0100266800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000042900000000 ] - [ 0.0000000000000000, -0.0000468900000000, -0.0000660400000000 ] - [ 0.0000406100000000, 0.0000234500000000, -0.0000660400000000 ] - [ -0.0000406100000000, 0.0000234500000000, -0.0000660400000000 ] - [ -0.0000008800000000, -0.0000005100000000, -0.0003095100000000 ] - [ 0.0000008800000000, -0.0000005100000000, -0.0003095100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003110300000000 ] - [ 0.0000000000000000, 0.0000010100000000, -0.0003095100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0461672800000000 ] - [ 0.0000000000000000, 0.0000905000000000, 0.0030596200000000 ] - [ -0.0000783700000000, -0.0000452500000000, 0.0030596200000000 ] - [ 0.0000783700000000, -0.0000452500000000, 0.0030596200000000 ] - [ 0.0000014200000000, 0.0000008200000000, -0.0005089300000000 ] - [ -0.0000014200000000, 0.0000008200000000, -0.0005089300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004852900000000 ] - [ 0.0000000000000000, -0.0000016400000000, -0.0005089300000000 ] - [ -0.0000088400000000, -0.0000051100000000, -0.0008227700000000 ] - [ 0.0000088400000000, -0.0000051100000000, -0.0008227700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007784500000000 ] - [ 0.0000000000000000, 0.0000102100000000, -0.0008227700000000 ] - [ 0.0000000000000000, 0.0000021900000000, -0.0008661400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008626900000000 ] - [ 0.0000019000000000, -0.0000010900000000, -0.0008661400000000 ] - [ -0.0000019000000000, -0.0000010900000000, -0.0008661400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000455000000000 ] - [ 0.0000000000000000, -0.0000005700000000, -0.0000488900000000 ] - [ 0.0000004900000000, 0.0000002800000000, -0.0000488900000000 ] - [ -0.0000004900000000, 0.0000002800000000, -0.0000488900000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004691300000000 ] - [ 0.0000000000000000, 0.0000156500000000, -0.0004740800000000 ] - [ -0.0000135500000000, -0.0000078200000000, -0.0004740800000000 ] - [ 0.0000135500000000, -0.0000078200000000, -0.0004740800000000 ] - [ 0.0000000000000000, 0.0000028300000000, -0.0010217800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010218700000000 ] - [ 0.0000024500000000, -0.0000014200000000, -0.0010217800000000 ] - [ -0.0000024500000000, -0.0000014200000000, -0.0010217800000000 ] - [ -0.0000003400000000, -0.0000002000000000, -0.0007941100000000 ] - [ 0.0000003400000000, -0.0000002000000000, -0.0007941100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007939000000000 ] - [ 0.0000000000000000, 0.0000004000000000, -0.0007941100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007954900000000 ] - [ 0.0000000000000000, -0.0000128300000000, -0.0007933400000000 ] - [ 0.0000111100000000, 0.0000064200000000, -0.0007933400000000 ] - [ -0.0000111100000000, 0.0000064200000000, -0.0007933400000000 ] - [ 0.0000000000000000, 0.0000006100000000, -0.0006774600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006771700000000 ] - [ 0.0000005200000000, -0.0000003000000000, -0.0006774600000000 ] - [ -0.0000005200000000, -0.0000003000000000, -0.0006774600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009735700000000 ] - [ 0.0000000000000000, 0.0000002900000000, -0.0009677700000000 ] - [ -0.0000002500000000, -0.0000001500000000, -0.0009677700000000 ] - [ 0.0000002500000000, -0.0000001500000000, -0.0009677700000000 ] - [ 0.0000000000000000, -0.0000006000000000, -0.0002307200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002310600000000 ] - [ -0.0000005200000000, 0.0000003000000000, -0.0002307200000000 ] - [ 0.0000005200000000, 0.0000003000000000, -0.0002307200000000 ] - [ -0.0014625400000000, -0.0008444000000000, -0.0013460100000000 ] - [ 0.0014625400000000, -0.0008444000000000, -0.0013460100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009057200000000 ] - [ 0.0000000000000000, 0.0016888000000000, -0.0013460100000000 ] - [ 0.0000000000000000, 0.0000867200000000, -0.0005579300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002034000000000 ] - [ 0.0000751000000000, -0.0000433600000000, -0.0005579300000000 ] - [ -0.0000751000000000, -0.0000433600000000, -0.0005579300000000 ] - [ 0.0000005400000000, 0.0000003100000000, -0.0005821100000000 ] - [ -0.0000005400000000, 0.0000003100000000, -0.0005821100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005820900000000 ] - [ 0.0000000000000000, -0.0000006300000000, -0.0005821100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006044100000000 ] - [ 0.0000000000000000, -0.0000004500000000, -0.0005992800000000 ] - [ 0.0000003900000000, 0.0000002300000000, -0.0005992800000000 ] - [ -0.0000003900000000, 0.0000002300000000, -0.0005992800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014667500000000 ] - [ 0.0000000000000000, 0.0007898800000000, -0.0004392600000000 ] - [ -0.0006840600000000, -0.0003949400000000, -0.0004392600000000 ] - [ 0.0006840600000000, -0.0003949400000000, -0.0004392600000000 ] - [ -0.0000007500000000, -0.0000004300000000, -0.0007477400000000 ] - [ 0.0000007500000000, -0.0000004300000000, -0.0007477400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007392500000000 ] - [ 0.0000000000000000, 0.0000008600000000, -0.0007477400000000 ] - [ 0.0000000000000000, 0.0070966200000000, -0.0014218700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008734700000000 ] - [ 0.0061458600000000, -0.0035483100000000, -0.0014218700000000 ] - [ -0.0061458600000000, -0.0035483100000000, -0.0014218700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0768334900000000 ] - [ 0.0000000000000000, 0.0036663200000000, 0.0062250700000000 ] - [ -0.0031751300000000, -0.0018331600000000, 0.0062250700000000 ] - [ 0.0031751300000000, -0.0018331600000000, 0.0062250700000000 ] - [ -0.0000271000000000, -0.0000156400000000, -0.0011821700000000 ] - [ 0.0000271000000000, -0.0000156400000000, -0.0011821700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012657600000000 ] - [ 0.0000000000000000, 0.0000312900000000, -0.0011821700000000 ] - [ -0.0000002700000000, -0.0000001500000000, 0.0009248000000000 ] - [ 0.0000002700000000, -0.0000001500000000, 0.0009248000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009259200000000 ] - [ 0.0000000000000000, 0.0000003100000000, 0.0009248000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002567900000000 ] - [ 0.0000000000000000, 0.0000021300000000, 0.0002570900000000 ] - [ -0.0000018400000000, -0.0000010600000000, 0.0002570900000000 ] - [ 0.0000018400000000, -0.0000010600000000, 0.0002570900000000 ] - [ 0.0000000000000000, -0.0000014400000000, 0.0007390100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007416300000000 ] - [ -0.0000012500000000, 0.0000007200000000, 0.0007390100000000 ] - [ 0.0000012500000000, 0.0000007200000000, 0.0007390100000000 ] - [ 0.0000000000000000, 0.0000003200000000, 0.0005743600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005732100000000 ] - [ 0.0000002800000000, -0.0000001600000000, 0.0005743600000000 ] - [ -0.0000002800000000, -0.0000001600000000, 0.0005743600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007406300000000 ] - [ 0.0000000000000000, 0.0000043600000000, 0.0007359000000000 ] - [ -0.0000037700000000, -0.0000021800000000, 0.0007359000000000 ] - [ 0.0000037700000000, -0.0000021800000000, 0.0007359000000000 ] - [ 0.0000000000000000, 0.0002601500000000, 0.0006985500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002057400000000 ] - [ 0.0002252900000000, -0.0001300700000000, 0.0006985500000000 ] - [ -0.0002252900000000, -0.0001300700000000, 0.0006985500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009267700000000 ] - [ 0.0000000000000000, -0.0001602700000000, 0.0010431400000000 ] - [ 0.0001388000000000, 0.0000801400000000, 0.0010431400000000 ] - [ -0.0001388000000000, 0.0000801400000000, 0.0010431400000000 ] - [ 0.0000000000000000, -0.0010461100000000, 0.0010681100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003247400000000 ] - [ -0.0009059600000000, 0.0005230500000000, 0.0010681100000000 ] - [ 0.0009059600000000, 0.0005230500000000, 0.0010681100000000 ] - [ -0.0126752600000000, -0.0073180600000000, -0.0097603800000000 ] - [ 0.0126752600000000, -0.0073180600000000, -0.0097603800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022688600000000 ] - [ 0.0000000000000000, 0.0146361300000000, -0.0097603800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008597000000000 ] - [ 0.0000000000000000, 0.0000499100000000, 0.0009166700000000 ] - [ -0.0000432200000000, -0.0000249600000000, 0.0009166700000000 ] - [ 0.0000432200000000, -0.0000249600000000, 0.0009166700000000 ] - [ 0.0000003900000000, 0.0000002300000000, 0.0006217000000000 ] - [ -0.0000003900000000, 0.0000002300000000, 0.0006217000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006201000000000 ] - [ 0.0000000000000000, -0.0000004500000000, 0.0006217000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0478669800000000 ] - [ 0.0000000000000000, -0.0000818200000000, -0.0021387300000000 ] - [ 0.0000708600000000, 0.0000409100000000, -0.0021387300000000 ] - [ -0.0000708600000000, 0.0000409100000000, -0.0021387300000000 ] - [ -0.0000044100000000, -0.0000025500000000, 0.0004350900000000 ] - [ 0.0000044100000000, -0.0000025500000000, 0.0004350900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004089600000000 ] - [ 0.0000000000000000, 0.0000051000000000, 0.0004350900000000 ] - [ 0.0000115700000000, 0.0000066800000000, 0.0001445800000000 ] - [ -0.0000115700000000, 0.0000066800000000, 0.0001445800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000940600000000 ] - [ 0.0000000000000000, -0.0000133600000000, 0.0001445800000000 ] - [ 0.0000000000000000, 0.0000003600000000, 0.0000630800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000640200000000 ] - [ 0.0000003200000000, -0.0000001800000000, 0.0000630800000000 ] - [ -0.0000003200000000, -0.0000001800000000, 0.0000630800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008801600000000 ] - [ 0.0000000000000000, -0.0000008500000000, 0.0008827600000000 ] - [ 0.0000007300000000, 0.0000004200000000, 0.0008827600000000 ] - [ -0.0000007300000000, 0.0000004200000000, 0.0008827600000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000105500000000, 0.0000062500000000, -0.0000054800000000 ] - [ -0.0000105600000000, 0.0000066600000000, -0.0000062600000000 ] - [ -0.0000102100000000, 0.0000065300000000, -0.0000058500000000 ] - [ -0.0000102300000000, 0.0000065000000000, -0.0000059400000000 ] - [ -0.0000130400000000, 0.0001703300000000, -0.0006753800000000 ] - [ -0.0000142700000000, -0.0001561100000000, -0.0004436100000000 ] - [ 0.0002690500000000, 0.0000065800000000, -0.0005593100000000 ] - [ -0.0004232000000000, 0.0000057200000000, -0.0005599300000000 ] - [ -0.0000119000000000, 0.0000069200000000, -0.0003322700000000 ] - [ -0.0000104200000000, 0.0000070300000000, -0.0003323900000000 ] - [ -0.0000109400000000, 0.0000066800000000, -0.0003324100000000 ] - [ -0.0000107200000000, 0.0000071800000000, -0.0003323600000000 ] - [ -0.0005650700000000, -0.0009087200000000, 0.0014697300000000 ] - [ -0.0005693900000000, 0.0009136200000000, -0.0021220600000000 ] - [ -0.0008248700000000, 0.0000102200000000, -0.0003230300000000 ] - [ 0.0010109800000000, 0.0000024400000000, -0.0003204400000000 ] - [ -0.0000101800000000, 0.0000067400000000, -0.0002157100000000 ] - [ -0.0000099300000000, 0.0000066900000000, -0.0002156700000000 ] - [ -0.0000100000000000, 0.0000065500000000, -0.0002156600000000 ] - [ -0.0000103100000000, 0.0000067300000000, -0.0002157000000000 ] - [ -0.0000106300000000, 0.0000019700000000, -0.0005039400000000 ] - [ -0.0000101700000000, 0.0000118200000000, -0.0005070900000000 ] - [ -0.0000203600000000, 0.0000068700000000, -0.0005057200000000 ] - [ -0.0000018700000000, 0.0000071200000000, -0.0005055200000000 ] - [ -0.0000106300000000, 0.0000064300000000, 0.0002304100000000 ] - [ -0.0000103100000000, 0.0000073700000000, 0.0002312700000000 ] - [ -0.0000112800000000, 0.0000064500000000, 0.0002308400000000 ] - [ -0.0000097700000000, 0.0000066400000000, 0.0002308900000000 ] - [ -0.0000145000000000, 0.0000068900000000, 0.0001141100000000 ] - [ -0.0000083600000000, 0.0000069000000000, 0.0001139700000000 ] - [ -0.0000104800000000, 0.0000057600000000, 0.0001265100000000 ] - [ -0.0000105100000000, 0.0000082400000000, 0.0001011700000000 ] - [ -0.0000100600000000, 0.0000072700000000, 0.0000239700000000 ] - [ -0.0000101900000000, 0.0000061100000000, 0.0000241300000000 ] - [ -0.0000091300000000, 0.0000066500000000, 0.0000239800000000 ] - [ -0.0000113100000000, 0.0000065600000000, 0.0000240400000000 ] - [ -0.0000083000000000, 0.0000072500000000, -0.0001194900000000 ] - [ -0.0000142700000000, 0.0000069400000000, -0.0001196400000000 ] - [ -0.0000160800000000, 0.0000057100000000, -0.0001035600000000 ] - [ -0.0000165700000000, 0.0000080800000000, -0.0001355200000000 ] - [ -0.0000103500000000, 0.0000068800000000, -0.0001369000000000 ] - [ -0.0000104600000000, 0.0000066200000000, -0.0001369700000000 ] - [ -0.0000106400000000, 0.0000066800000000, -0.0001370600000000 ] - [ -0.0000106300000000, 0.0000066300000000, -0.0001368800000000 ] - [ -0.0002771200000000, -0.0000986900000000, -0.0063158000000000 ] - [ -0.0002650900000000, 0.0000788100000000, 0.0059569100000000 ] - [ 0.0005660500000000, -0.0000118100000000, -0.0001784300000000 ] - [ -0.0001173700000000, -0.0000100100000000, -0.0001864000000000 ] - [ -0.0000112900000000, 0.0000069300000000, -0.0002813400000000 ] - [ -0.0000103800000000, 0.0000070600000000, -0.0002814600000000 ] - [ -0.0000107600000000, 0.0000066800000000, -0.0002815400000000 ] - [ -0.0000105000000000, 0.0000070000000000, -0.0002814900000000 ] - [ -0.0000127300000000, 0.0001694400000000, -0.0005013700000000 ] - [ -0.0000131100000000, -0.0001560600000000, 0.0006206000000000 ] - [ 0.0002689300000000, 0.0000066800000000, 0.0000602600000000 ] - [ -0.0004212000000000, 0.0000060300000000, 0.0000568600000000 ] - [ -0.0000127400000000, -0.0000243100000000, 0.0001253200000000 ] - [ -0.0000132900000000, 0.0000363500000000, 0.0000711000000000 ] - [ -0.0000591500000000, 0.0000062000000000, 0.0000983700000000 ] - [ 0.0000394800000000, 0.0000058500000000, 0.0000979800000000 ] - [ -0.0716088800000000, 0.0010150900000000, -0.0014721500000000 ] - [ 0.0113113700000000, -0.0000128000000000, -0.0007325500000000 ] - [ -0.0005514200000000, -0.0068573500000000, -0.0039672100000000 ] - [ -0.0005670700000000, 0.0068302800000000, 0.0024909200000000 ] - [ 0.0000116300000000, -0.0000064900000000, 0.0004579400000000 ] - [ 0.0000073300000000, -0.0000082900000000, 0.0004579100000000 ] - [ 0.0000143100000000, -0.0000008500000000, 0.0004743400000000 ] - [ 0.0000115000000000, -0.0000073800000000, 0.0004446300000000 ] - [ 0.0000091300000000, -0.0000049000000000, -0.0002090400000000 ] - [ 0.0000109300000000, -0.0000074300000000, -0.0002064400000000 ] - [ 0.0000127600000000, -0.0000057500000000, -0.0002106300000000 ] - [ 0.0000079800000000, -0.0000047200000000, -0.0002095300000000 ] - [ 0.0000097200000000, -0.0000063500000000, 0.0002767500000000 ] - [ 0.0000107600000000, -0.0000052200000000, 0.0002766100000000 ] - [ 0.0000090800000000, -0.0000063200000000, 0.0002759700000000 ] - [ 0.0000112800000000, -0.0000056800000000, 0.0002772300000000 ] - [ 0.0000107000000000, -0.0000056900000000, 0.0001096200000000 ] - [ 0.0000102300000000, -0.0000068200000000, 0.0001089300000000 ] - [ 0.0000112000000000, -0.0000057000000000, 0.0001093200000000 ] - [ 0.0000094700000000, -0.0000057900000000, 0.0001130200000000 ] - [ 0.0003531500000000, 0.0003169400000000, 0.0008425500000000 ] - [ 0.0003535700000000, -0.0003283500000000, -0.0002945600000000 ] - [ 0.0001772500000000, -0.0000049000000000, 0.0002738400000000 ] - [ -0.0002054700000000, -0.0000041300000000, 0.0002726300000000 ] - [ 0.0000095000000000, -0.0000051300000000, 0.0003226200000000 ] - [ 0.0000106800000000, -0.0000095200000000, 0.0003200500000000 ] - [ 0.0000138700000000, -0.0000050400000000, 0.0003238700000000 ] - [ 0.0000073600000000, -0.0000042200000000, 0.0003214400000000 ] - [ 0.0289594800000000, 0.0157157000000000, -0.0105630600000000 ] - [ 0.0301980600000000, -0.0165882500000000, 0.0122667100000000 ] - [ -0.0004437900000000, 0.0000029800000000, 0.0005408100000000 ] - [ 0.0016087900000000, -0.0001321100000000, 0.0004942900000000 ] - [ -0.0000040100000000, 0.0004173500000000, 0.0011845100000000 ] - [ -0.0000035100000000, -0.0004156100000000, -0.0006861000000000 ] - [ 0.0007174400000000, 0.0000011000000000, 0.0002487300000000 ] - [ -0.0015813300000000, -0.0000004700000000, 0.0002568900000000 ] - [ -0.0000071100000000, -0.0000058500000000, 0.0001737800000000 ] - [ 0.0000222500000000, -0.0000048200000000, 0.0001741700000000 ] - [ 0.0000088700000000, -0.0000135700000000, 0.0001335500000000 ] - [ 0.0000106300000000, 0.0000013200000000, 0.0002118400000000 ] - [ 0.0000115300000000, -0.0000064500000000, 0.0004225300000000 ] - [ 0.0000084300000000, -0.0000069200000000, 0.0004252400000000 ] - [ 0.0000101100000000, -0.0000043700000000, 0.0004234600000000 ] - [ 0.0000095300000000, -0.0000060100000000, 0.0004244700000000 ] - [ 0.0000089000000000, -0.0000054100000000, 0.0001561900000000 ] - [ 0.0000108600000000, -0.0000047200000000, 0.0001576700000000 ] - [ 0.0000100500000000, -0.0000063800000000, 0.0001564500000000 ] - [ 0.0000107000000000, -0.0000058300000000, 0.0001585200000000 ] - [ -0.0000095900000000, -0.0001099600000000, 0.0003138400000000 ] - [ -0.0000123000000000, 0.0000961700000000, 0.0005921900000000 ] - [ -0.0001446500000000, -0.0000042900000000, 0.0004538900000000 ] - [ 0.0001670100000000, -0.0000061100000000, 0.0004538000000000 ] - [ 0.0000099800000000, -0.0000055700000000, -0.0000383900000000 ] - [ 0.0000093500000000, -0.0000059400000000, -0.0000394700000000 ] - [ 0.0000101400000000, -0.0000054500000000, -0.0000385400000000 ] - [ 0.0000098500000000, -0.0000059400000000, -0.0000401600000000 ] - [ 0.0036774400000000, 0.0000130400000000, -0.0002029700000000 ] - [ -0.0010547300000000, -0.0000050900000000, -0.0003318400000000 ] - [ 0.0000218800000000, 0.0006180700000000, 0.0004065100000000 ] - [ 0.0000233400000000, -0.0006261300000000, -0.0010717200000000 ] - [ 0.0000094200000000, -0.0000345400000000, -0.0004041300000000 ] - [ 0.0000078100000000, 0.0000241200000000, -0.0003898200000000 ] - [ -0.0000421600000000, -0.0000061500000000, -0.0003954000000000 ] - [ 0.0001230500000000, -0.0000070600000000, -0.0003956200000000 ] - [ 0.0000079300000000, -0.0000066200000000, 0.0004151500000000 ] - [ 0.0000116300000000, -0.0000069700000000, 0.0004150800000000 ] - [ 0.0000101100000000, -0.0000056400000000, 0.0004166600000000 ] - [ 0.0000095600000000, -0.0000036300000000, 0.0004153900000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000001200000000, -0.0000000700000000, 0.0004682400000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0004682400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004652600000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0004682400000000 ] - [ 0.0005720400000000, -0.0003302700000000, 0.0000180900000000 ] - [ -0.0005720400000000, -0.0003302700000000, 0.0000180900000000 ] - [ 0.0000000000000000, 0.0006605300000000, 0.0000180900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003059300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001380500000000 ] - [ 0.0000000000000000, -0.0000045300000000, 0.0001317500000000 ] - [ 0.0000039300000000, 0.0000022700000000, 0.0001317500000000 ] - [ -0.0000039300000000, 0.0000022700000000, 0.0001317500000000 ] - [ 0.0060808600000000, 0.0035107900000000, 0.0009291800000000 ] - [ -0.0060808600000000, 0.0035107900000000, 0.0009291800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008291100000000 ] - [ 0.0000000000000000, -0.0070215700000000, 0.0009291800000000 ] - [ 0.0000027300000000, -0.0000015800000000, 0.0002468100000000 ] - [ -0.0000027300000000, -0.0000015800000000, 0.0002468100000000 ] - [ 0.0000000000000000, 0.0000031600000000, 0.0002468100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002509400000000 ] - [ -0.0000195300000000, -0.0000112700000000, -0.0000427600000000 ] - [ 0.0000195300000000, -0.0000112700000000, -0.0000427600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000542200000000 ] - [ 0.0000000000000000, 0.0000225500000000, -0.0000427600000000 ] - [ -0.0000028500000000, 0.0000016400000000, 0.0007049800000000 ] - [ 0.0000028500000000, 0.0000016400000000, 0.0007049800000000 ] - [ 0.0000000000000000, -0.0000032900000000, 0.0007049800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007011400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005786100000000 ] - [ 0.0000000000000000, 0.0000067000000000, 0.0005890700000000 ] - [ -0.0000058000000000, -0.0000033500000000, 0.0005890700000000 ] - [ 0.0000058000000000, -0.0000033500000000, 0.0005890700000000 ] - [ -0.0000070800000000, 0.0000040900000000, 0.0005006600000000 ] - [ 0.0000070800000000, 0.0000040900000000, 0.0005006600000000 ] - [ 0.0000000000000000, -0.0000081800000000, 0.0005006600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004995100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003360000000000 ] - [ 0.0000000000000000, -0.0001937000000000, 0.0003377600000000 ] - [ 0.0001677500000000, 0.0000968500000000, 0.0003377600000000 ] - [ -0.0001677500000000, 0.0000968500000000, 0.0003377600000000 ] - [ 0.0000005300000000, 0.0000003000000000, 0.0003158000000000 ] - [ -0.0000005300000000, 0.0000003000000000, 0.0003158000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003127500000000 ] - [ 0.0000000000000000, -0.0000006100000000, 0.0003158000000000 ] - [ -0.0014667600000000, -0.0008468300000000, 0.0012748300000000 ] - [ 0.0014667600000000, -0.0008468300000000, 0.0012748300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010074200000000 ] - [ 0.0000000000000000, 0.0016936700000000, 0.0012748300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001907000000000 ] - [ 0.0000000000000000, 0.0000041200000000, 0.0001790800000000 ] - [ -0.0000035700000000, -0.0000020600000000, 0.0001790800000000 ] - [ 0.0000035700000000, -0.0000020600000000, 0.0001790800000000 ] - [ 0.0001146000000000, -0.0000661600000000, 0.0006181400000000 ] - [ -0.0001146000000000, -0.0000661600000000, 0.0006181400000000 ] - [ 0.0000000000000000, 0.0001323200000000, 0.0006181400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003011100000000 ] - [ 0.0000105200000000, 0.0000060800000000, 0.0005365100000000 ] - [ -0.0000105200000000, 0.0000060800000000, 0.0005365100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006219700000000 ] - [ 0.0000000000000000, -0.0000121500000000, 0.0005365100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0737163200000000 ] - [ 0.0000000000000000, 0.0037346100000000, -0.0068816100000000 ] - [ -0.0032342700000000, -0.0018673000000000, -0.0068816100000000 ] - [ 0.0032342700000000, -0.0018673000000000, -0.0068816100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000657500000000 ] - [ 0.0000000000000000, 0.0000583000000000, -0.0000393800000000 ] - [ -0.0000504900000000, -0.0000291500000000, -0.0000393800000000 ] - [ 0.0000504900000000, -0.0000291500000000, -0.0000393800000000 ] - [ 0.0000223700000000, 0.0000129100000000, -0.0006530700000000 ] - [ -0.0000223700000000, 0.0000129100000000, -0.0006530700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006610800000000 ] - [ 0.0000000000000000, -0.0000258300000000, -0.0006530700000000 ] - [ 0.0000186700000000, -0.0000107800000000, -0.0001759100000000 ] - [ -0.0000186700000000, -0.0000107800000000, -0.0001759100000000 ] - [ 0.0000000000000000, 0.0000215600000000, -0.0001759100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001859600000000 ] - [ -0.0000022600000000, 0.0000013100000000, -0.0003545900000000 ] - [ 0.0000022600000000, 0.0000013100000000, -0.0003545900000000 ] - [ 0.0000000000000000, -0.0000026100000000, -0.0003545900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003876400000000 ] - [ -0.0010352700000000, -0.0005977200000000, -0.0005331800000000 ] - [ 0.0010352700000000, -0.0005977200000000, -0.0005331800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010092200000000 ] - [ 0.0000000000000000, 0.0011954300000000, -0.0005331800000000 ] - [ -0.0000207800000000, 0.0000120000000000, -0.0001413900000000 ] - [ 0.0000207800000000, 0.0000120000000000, -0.0001413900000000 ] - [ 0.0000000000000000, -0.0000239900000000, -0.0001413900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001429600000000 ] - [ -0.0126194700000000, -0.0072858600000000, 0.0103937500000000 ] - [ 0.0126194700000000, -0.0072858600000000, 0.0103937500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031436500000000 ] - [ 0.0000000000000000, 0.0145717100000000, 0.0103937500000000 ] - [ 0.0002073800000000, -0.0001197300000000, -0.0001540600000000 ] - [ -0.0002073800000000, -0.0001197300000000, -0.0001540600000000 ] - [ 0.0000000000000000, 0.0002394600000000, -0.0001540600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007487700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002875600000000 ] - [ 0.0000000000000000, 0.0000014700000000, -0.0002961800000000 ] - [ -0.0000012700000000, -0.0000007300000000, -0.0002961800000000 ] - [ 0.0000012700000000, -0.0000007300000000, -0.0002961800000000 ] - [ -0.0000108700000000, -0.0000062800000000, -0.0000314700000000 ] - [ 0.0000108700000000, -0.0000062800000000, -0.0000314700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000055400000000 ] - [ 0.0000000000000000, 0.0000125600000000, -0.0000314700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003202400000000 ] - [ 0.0000000000000000, -0.0000252300000000, -0.0003380500000000 ] - [ 0.0000218500000000, 0.0000126100000000, -0.0003380500000000 ] - [ -0.0000218500000000, 0.0000126100000000, -0.0003380500000000 ] - [ 0.0000082700000000, 0.0000047700000000, -0.0000047200000000 ] - [ -0.0000082700000000, 0.0000047700000000, -0.0000047200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002324500000000 ] - [ 0.0000000000000000, -0.0000095500000000, -0.0000047200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004877300000000 ] - [ 0.0000000000000000, 0.0000245000000000, -0.0004903100000000 ] - [ -0.0000212200000000, -0.0000122500000000, -0.0004903100000000 ] - [ 0.0000212200000000, -0.0000122500000000, -0.0004903100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0447074100000000 ] - [ 0.0000000000000000, -0.0006512800000000, 0.0023185500000000 ] - [ 0.0005640300000000, 0.0003256400000000, 0.0023185500000000 ] - [ -0.0005640300000000, 0.0003256400000000, 0.0023185500000000 ] - [ -0.0000728700000000, 0.0000420700000000, -0.0007474100000000 ] - [ 0.0000728700000000, 0.0000420700000000, -0.0007474100000000 ] - [ 0.0000000000000000, -0.0000841400000000, -0.0007474100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013065000000000 ] - [ 0.0000227100000000, 0.0000131100000000, -0.0000380600000000 ] - [ -0.0000227100000000, 0.0000131100000000, -0.0000380600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000743200000000 ] - [ 0.0000000000000000, -0.0000262200000000, -0.0000380600000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000003000000000, 0.0000001700000000, -0.0004671300000000 ] - [ -0.0000003000000000, 0.0000001700000000, -0.0004671300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004669300000000 ] - [ 0.0000000000000000, -0.0000003400000000, -0.0004671300000000 ] - [ -0.0005636700000000, 0.0003254400000000, -0.0011280300000000 ] - [ 0.0005636700000000, 0.0003254400000000, -0.0011280300000000 ] - [ 0.0000000000000000, -0.0006508800000000, -0.0011280300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008015000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007966200000000 ] - [ 0.0000000000000000, -0.0000011400000000, -0.0007931700000000 ] - [ 0.0000009900000000, 0.0000005700000000, -0.0007931700000000 ] - [ -0.0000009900000000, 0.0000005700000000, -0.0007931700000000 ] - [ -0.0060827900000000, -0.0035119000000000, -0.0016107800000000 ] - [ 0.0060827900000000, -0.0035119000000000, -0.0016107800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001760500000000 ] - [ 0.0000000000000000, 0.0070238000000000, -0.0016107800000000 ] - [ -0.0000002200000000, 0.0000001300000000, -0.0006760400000000 ] - [ 0.0000002200000000, 0.0000001300000000, -0.0006760400000000 ] - [ 0.0000000000000000, -0.0000002500000000, -0.0006760400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006766100000000 ] - [ 0.0000258000000000, 0.0000149000000000, -0.0009693500000000 ] - [ -0.0000258000000000, 0.0000149000000000, -0.0009693500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009608400000000 ] - [ 0.0000000000000000, -0.0000297900000000, -0.0009693500000000 ] - [ 0.0000062100000000, -0.0000035900000000, -0.0002302800000000 ] - [ -0.0000062100000000, -0.0000035900000000, -0.0002302800000000 ] - [ 0.0000000000000000, 0.0000071700000000, -0.0002302800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002304500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003372200000000 ] - [ 0.0000000000000000, -0.0000043200000000, -0.0003530400000000 ] - [ 0.0000037400000000, 0.0000021600000000, -0.0003530400000000 ] - [ -0.0000037400000000, 0.0000021600000000, -0.0003530400000000 ] - [ 0.0000009300000000, -0.0000005400000000, -0.0004368400000000 ] - [ -0.0000009300000000, -0.0000005400000000, -0.0004368400000000 ] - [ 0.0000000000000000, 0.0000010800000000, -0.0004368400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004400900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005860300000000 ] - [ 0.0000000000000000, 0.0001933000000000, -0.0005851600000000 ] - [ -0.0001674100000000, -0.0000966500000000, -0.0005851600000000 ] - [ 0.0001674100000000, -0.0000966500000000, -0.0005851600000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0005978900000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0005978900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005969400000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0005978900000000 ] - [ 0.0014469300000000, 0.0008353800000000, -0.0016492700000000 ] - [ -0.0014469300000000, 0.0008353800000000, -0.0016492700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006212500000000 ] - [ 0.0000000000000000, -0.0016707700000000, -0.0016492700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007444400000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0007423500000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0007423500000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0007423500000000 ] - [ -0.0001156100000000, 0.0000667500000000, -0.0005090900000000 ] - [ 0.0001156100000000, 0.0000667500000000, -0.0005090900000000 ] - [ 0.0000000000000000, -0.0001335000000000, -0.0005090900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001955500000000 ] - [ -0.0000121900000000, -0.0000070400000000, -0.0003470200000000 ] - [ 0.0000121900000000, -0.0000070400000000, -0.0003470200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004305900000000 ] - [ 0.0000000000000000, 0.0000140800000000, -0.0003470200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0749090300000000 ] - [ 0.0000000000000000, -0.0037235200000000, 0.0054236500000000 ] - [ 0.0032246600000000, 0.0018617600000000, 0.0054236500000000 ] - [ -0.0032246600000000, 0.0018617600000000, 0.0054236500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008681400000000 ] - [ 0.0000000000000000, -0.0000326400000000, 0.0009437300000000 ] - [ 0.0000282700000000, 0.0000163200000000, 0.0009437300000000 ] - [ -0.0000282700000000, 0.0000163200000000, 0.0009437300000000 ] - [ -0.0000031700000000, -0.0000018300000000, 0.0002571300000000 ] - [ 0.0000031700000000, -0.0000018300000000, 0.0002571300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002837500000000 ] - [ 0.0000000000000000, 0.0000036600000000, 0.0002571300000000 ] - [ 0.0000026300000000, -0.0000015200000000, 0.0007437100000000 ] - [ -0.0000026300000000, -0.0000015200000000, 0.0007437100000000 ] - [ 0.0000000000000000, 0.0000030300000000, 0.0007437100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007402900000000 ] - [ -0.0000004600000000, 0.0000002600000000, 0.0005743300000000 ] - [ 0.0000004600000000, 0.0000002600000000, 0.0005743300000000 ] - [ 0.0000000000000000, -0.0000005300000000, 0.0005743300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005720800000000 ] - [ 0.0010393800000000, 0.0006000900000000, 0.0011331900000000 ] - [ -0.0010393800000000, 0.0006000900000000, 0.0011331900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004166800000000 ] - [ 0.0000000000000000, -0.0012001800000000, 0.0011331900000000 ] - [ -0.0000018400000000, 0.0000010600000000, 0.0007858700000000 ] - [ 0.0000018400000000, 0.0000010600000000, 0.0007858700000000 ] - [ 0.0000000000000000, -0.0000021200000000, 0.0007858700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007963000000000 ] - [ 0.0125808000000000, 0.0072635300000000, -0.0093686900000000 ] - [ -0.0125808000000000, 0.0072635300000000, -0.0093686900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020031800000000 ] - [ 0.0000000000000000, -0.0145270500000000, -0.0093686900000000 ] - [ -0.0002224900000000, 0.0001284500000000, 0.0006198600000000 ] - [ 0.0002224900000000, 0.0001284500000000, 0.0006198600000000 ] - [ 0.0000000000000000, -0.0002569000000000, 0.0006198600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002629500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006132200000000 ] - [ 0.0000000000000000, -0.0000079600000000, 0.0006523500000000 ] - [ 0.0000069000000000, 0.0000039800000000, 0.0006523500000000 ] - [ -0.0000069000000000, 0.0000039800000000, 0.0006523500000000 ] - [ -0.0000018500000000, -0.0000010700000000, 0.0008937200000000 ] - [ 0.0000018500000000, -0.0000010700000000, 0.0008937200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008964000000000 ] - [ 0.0000000000000000, 0.0000021400000000, 0.0008937200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006193000000000 ] - [ 0.0000000000000000, -0.0000056100000000, 0.0006169700000000 ] - [ 0.0000048600000000, 0.0000028000000000, 0.0006169700000000 ] - [ -0.0000048600000000, 0.0000028000000000, 0.0006169700000000 ] - [ -0.0000095500000000, -0.0000055100000000, 0.0008695400000000 ] - [ 0.0000095500000000, -0.0000055100000000, 0.0008695400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010929200000000 ] - [ 0.0000000000000000, 0.0000110300000000, 0.0008695400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004302700000000 ] - [ 0.0000000000000000, 0.0000033000000000, 0.0004315300000000 ] - [ -0.0000028600000000, -0.0000016500000000, 0.0004315300000000 ] - [ 0.0000028600000000, -0.0000016500000000, 0.0004315300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0479217100000000 ] - [ 0.0000000000000000, 0.0006403500000000, -0.0029982600000000 ] - [ -0.0005545600000000, -0.0003201700000000, -0.0029982600000000 ] - [ 0.0005545600000000, -0.0003201700000000, -0.0029982600000000 ] - [ 0.0000844400000000, -0.0000487500000000, -0.0000666600000000 ] - [ -0.0000844400000000, -0.0000487500000000, -0.0000666600000000 ] - [ 0.0000000000000000, 0.0000975000000000, -0.0000666600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004788300000000 ] - [ 0.0000016700000000, 0.0000009600000000, 0.0008819700000000 ] - [ -0.0000016700000000, 0.0000009600000000, 0.0008819700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008750600000000 ] - [ 0.0000000000000000, -0.0000019300000000, 0.0008819700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000151700000000, 0.0000038100000000, 0.0000098300000000 ] - [ -0.0000072600000000, 0.0000062400000000, 0.0000070200000000 ] - [ -0.0000133500000000, 0.0000059500000000, 0.0000108800000000 ] - [ -0.0000092800000000, 0.0000102600000000, 0.0000040100000000 ] - [ 0.0002635100000000, -0.0001479800000000, 0.0005050800000000 ] - [ 0.0002637700000000, 0.0001642100000000, -0.0016377900000000 ] - [ -0.0000067800000000, 0.0000064300000000, -0.0005612300000000 ] - [ -0.0001008000000000, 0.0000067700000000, -0.0005626500000000 ] - [ 0.0000238000000000, 0.0000086900000000, -0.0003410900000000 ] - [ -0.0000456500000000, 0.0000100300000000, -0.0003384600000000 ] - [ -0.0000429300000000, 0.0000071900000000, -0.0002988400000000 ] - [ -0.0000402900000000, 0.0000026400000000, -0.0003773000000000 ] - [ -0.0000143000000000, 0.0000454600000000, -0.0002511800000000 ] - [ -0.0000140100000000, -0.0000311900000000, -0.0003866800000000 ] - [ 0.0001049900000000, 0.0000081300000000, -0.0003208200000000 ] - [ -0.0000804500000000, 0.0000079600000000, -0.0003224600000000 ] - [ -0.0000141600000000, 0.0000061300000000, -0.0002170900000000 ] - [ -0.0000088500000000, 0.0000111400000000, -0.0002172200000000 ] - [ -0.0000154400000000, 0.0000032500000000, -0.0002178300000000 ] - [ -0.0000071000000000, 0.0000068800000000, -0.0002153000000000 ] - [ 0.0292017400000000, 0.0158662500000000, 0.0119033800000000 ] - [ 0.0304304500000000, -0.0167741300000000, -0.0135372800000000 ] - [ -0.0004832000000000, 0.0000011100000000, -0.0004988000000000 ] - [ 0.0015546400000000, -0.0000917400000000, -0.0004897900000000 ] - [ -0.0000197500000000, 0.0004193700000000, 0.0000104000000000 ] - [ -0.0000151400000000, -0.0003944100000000, 0.0004652900000000 ] - [ 0.0006875500000000, 0.0000002400000000, 0.0002376000000000 ] - [ -0.0015650400000000, 0.0000028100000000, 0.0002349900000000 ] - [ -0.0000114000000000, 0.0000104500000000, 0.0001182800000000 ] - [ -0.0000111300000000, 0.0000049000000000, 0.0001229200000000 ] - [ -0.0000068600000000, 0.0000063400000000, 0.0001195500000000 ] - [ -0.0000158400000000, 0.0000067900000000, 0.0001184600000000 ] - [ -0.0000081500000000, 0.0000093000000000, 0.0000317400000000 ] - [ -0.0000138300000000, 0.0000084600000000, 0.0000317500000000 ] - [ -0.0000104100000000, 0.0000068300000000, 0.0000323000000000 ] - [ -0.0000121600000000, 0.0000030900000000, 0.0000289100000000 ] - [ 0.0029683600000000, -0.0000123300000000, -0.0002167700000000 ] - [ -0.0012031900000000, 0.0000127600000000, -0.0001318600000000 ] - [ 0.0000111300000000, 0.0007054300000000, -0.0002055800000000 ] - [ 0.0000144400000000, -0.0006988800000000, -0.0000502400000000 ] - [ -0.0000068600000000, -0.0000008700000000, -0.0001227600000000 ] - [ -0.0000162200000000, 0.0000229500000000, -0.0001249100000000 ] - [ -0.0000379400000000, 0.0000052000000000, -0.0001317000000000 ] - [ 0.0000091400000000, 0.0000001300000000, -0.0001239800000000 ] - [ 0.0000168300000000, -0.0000076600000000, -0.0001805300000000 ] - [ 0.0000208500000000, -0.0000040200000000, -0.0001869800000000 ] - [ 0.0000155400000000, -0.0000168000000000, -0.0001839000000000 ] - [ 0.0000217400000000, -0.0000142200000000, -0.0001812800000000 ] - [ -0.0000115700000000, 0.0000062800000000, -0.0002797800000000 ] - [ -0.0000116900000000, 0.0000128800000000, -0.0002872400000000 ] - [ -0.0000174500000000, 0.0000045800000000, -0.0002869800000000 ] - [ -0.0000057700000000, 0.0000050000000000, -0.0002876500000000 ] - [ -0.0000116400000000, 0.0000081300000000, 0.0000326000000000 ] - [ -0.0000101100000000, 0.0000065500000000, 0.0000283200000000 ] - [ -0.0000102600000000, 0.0000061700000000, 0.0000351800000000 ] - [ -0.0000116400000000, 0.0000071300000000, 0.0000335500000000 ] - [ -0.0000102200000000, 0.0000048900000000, 0.0000993100000000 ] - [ -0.0000126600000000, 0.0000061700000000, 0.0000966600000000 ] - [ -0.0000118700000000, 0.0000077600000000, 0.0000956600000000 ] - [ -0.0000111200000000, 0.0000062700000000, 0.0000984200000000 ] - [ 0.0000205900000000, -0.0000103700000000, -0.0007512500000000 ] - [ 0.0000170800000000, -0.0000071800000000, -0.0007498300000000 ] - [ 0.0000195400000000, -0.0000096900000000, -0.0007839300000000 ] - [ 0.0000231900000000, -0.0000149300000000, -0.0007182300000000 ] - [ -0.0962111700000000, 0.0010549900000000, 0.0012027700000000 ] - [ 0.0166114700000000, 0.0000221400000000, 0.0004668000000000 ] - [ 0.0044095800000000, -0.0070628800000000, -0.0002171500000000 ] - [ 0.0044258700000000, 0.0070169700000000, 0.0011141600000000 ] - [ 0.0022130700000000, 0.0015254600000000, 0.0018431500000000 ] - [ 0.0022046000000000, -0.0015374500000000, -0.0022963200000000 ] - [ 0.0000223400000000, -0.0000054200000000, -0.0001977200000000 ] - [ -0.0004438500000000, -0.0000189200000000, -0.0002069100000000 ] - [ 0.0000131700000000, -0.0000538300000000, 0.0002958500000000 ] - [ 0.0000017300000000, 0.0000340000000000, 0.0002504600000000 ] - [ -0.0000687400000000, 0.0000020200000000, 0.0002737400000000 ] - [ 0.0004174200000000, -0.0000051600000000, 0.0002660900000000 ] - [ 0.0000047400000000, -0.0000073900000000, 0.0000985800000000 ] - [ 0.0000141700000000, 0.0000010300000000, 0.0001043200000000 ] - [ 0.0000021300000000, -0.0000111800000000, 0.0001022700000000 ] - [ 0.0000157300000000, -0.0000054700000000, 0.0000831700000000 ] - [ 0.0000016300000000, 0.0000529200000000, 0.0001771800000000 ] - [ 0.0000125400000000, -0.0000539400000000, 0.0004305800000000 ] - [ 0.0004321800000000, -0.0000131000000000, 0.0003059100000000 ] - [ -0.0000846900000000, -0.0000071000000000, 0.0003028700000000 ] - [ 0.0000131000000000, 0.0000020900000000, 0.0003255800000000 ] - [ 0.0000062400000000, 0.0000036100000000, 0.0003330700000000 ] - [ 0.0000081000000000, -0.0000124300000000, 0.0003148300000000 ] - [ 0.0000107700000000, -0.0000165800000000, 0.0003272200000000 ] - [ -0.0000022300000000, 0.0000072000000000, 0.0005496500000000 ] - [ -0.0000039300000000, 0.0000105600000000, 0.0005677100000000 ] - [ -0.0000025000000000, -0.0000079300000000, 0.0005664000000000 ] - [ 0.0000003700000000, -0.0000076900000000, 0.0005644900000000 ] - [ -0.0000021800000000, 0.0000087000000000, 0.0002389300000000 ] - [ -0.0000016500000000, 0.0000023700000000, 0.0002475100000000 ] - [ 0.0000035600000000, -0.0000034500000000, 0.0002291600000000 ] - [ -0.0000079900000000, -0.0000031700000000, 0.0002395700000000 ] - [ -0.0000036600000000, -0.0000079300000000, 0.0001531100000000 ] - [ 0.0000218100000000, -0.0000134400000000, 0.0001501400000000 ] - [ 0.0000139800000000, -0.0000077500000000, 0.0001659400000000 ] - [ 0.0000045400000000, 0.0000071800000000, 0.0001608400000000 ] - [ -0.0000007100000000, -0.0000035400000000, 0.0004335200000000 ] - [ 0.0000187300000000, 0.0000055700000000, 0.0004259400000000 ] - [ 0.0000009600000000, -0.0000183500000000, 0.0004297500000000 ] - [ 0.0000171900000000, -0.0000068300000000, 0.0004268400000000 ] - [ 0.0000133100000000, -0.0000063100000000, 0.0001533200000000 ] - [ 0.0000027300000000, -0.0000115000000000, 0.0001500400000000 ] - [ 0.0000281900000000, 0.0000105100000000, 0.0002026600000000 ] - [ 0.0000191200000000, -0.0000140300000000, 0.0000972000000000 ] - [ 0.0000005000000000, 0.0000014500000000, 0.0004633700000000 ] - [ 0.0000167400000000, 0.0000084600000000, 0.0004478900000000 ] - [ 0.0000031200000000, -0.0000210700000000, 0.0004467700000000 ] - [ 0.0000139500000000, -0.0000119200000000, 0.0004497200000000 ] - [ 0.0000052200000000, -0.0000038200000000, -0.0000408400000000 ] - [ 0.0000125000000000, -0.0000038100000000, -0.0000351900000000 ] - [ 0.0000088400000000, -0.0000091400000000, -0.0000377500000000 ] - [ 0.0000089700000000, -0.0000052100000000, -0.0000310000000000 ] - [ 0.0000025400000000, -0.0000058700000000, -0.0003310600000000 ] - [ 0.0000138600000000, -0.0000045200000000, -0.0003338700000000 ] - [ 0.0000228800000000, 0.0000000300000000, -0.0002469200000000 ] - [ 0.0000248200000000, -0.0000113600000000, -0.0004354400000000 ] - [ 0.0021989500000000, -0.0015461500000000, -0.0044007600000000 ] - [ 0.0022175500000000, 0.0015225100000000, 0.0036091800000000 ] - [ -0.0004487500000000, -0.0000012900000000, -0.0004063200000000 ] - [ 0.0000287700000000, 0.0000103200000000, -0.0003988800000000 ] - [ 0.0000244800000000, 0.0000032600000000, 0.0004186000000000 ] - [ -0.0000071800000000, 0.0000023100000000, 0.0004329900000000 ] - [ 0.0000123200000000, -0.0000045200000000, 0.0004157900000000 ] - [ 0.0000081700000000, -0.0000231800000000, 0.0004256300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000023400000000, -0.0000013500000000, -0.0004590800000000 ] - [ 0.0000023400000000, -0.0000013500000000, -0.0004590800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004596000000000 ] - [ 0.0000000000000000, 0.0000027000000000, -0.0004590800000000 ] - [ -0.0007194600000000, 0.0004153800000000, -0.0013622900000000 ] - [ 0.0007194600000000, 0.0004153800000000, -0.0013622900000000 ] - [ 0.0000000000000000, -0.0008307700000000, -0.0013622900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000239000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007732500000000 ] - [ 0.0000000000000000, 0.0005217700000000, -0.0008274800000000 ] - [ -0.0004518600000000, -0.0002608800000000, -0.0008274800000000 ] - [ 0.0004518600000000, -0.0002608800000000, -0.0008274800000000 ] - [ -0.0000557300000000, -0.0000321700000000, -0.0006714300000000 ] - [ 0.0000557300000000, -0.0000321700000000, -0.0006714300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012134600000000 ] - [ 0.0000000000000000, 0.0000643500000000, -0.0006714300000000 ] - [ 0.0000187300000000, -0.0000108100000000, -0.0006807900000000 ] - [ -0.0000187300000000, -0.0000108100000000, -0.0006807900000000 ] - [ 0.0000000000000000, 0.0000216200000000, -0.0006807900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006775400000000 ] - [ 0.0113062500000000, 0.0065276700000000, 0.0094771900000000 ] - [ -0.0113062500000000, 0.0065276700000000, 0.0094771900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019352600000000 ] - [ 0.0000000000000000, -0.0130553400000000, 0.0094771900000000 ] - [ -0.0009269300000000, 0.0005351700000000, -0.0001313500000000 ] - [ 0.0009269300000000, 0.0005351700000000, -0.0001313500000000 ] - [ 0.0000000000000000, -0.0010703300000000, -0.0001313500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007839300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003397600000000 ] - [ 0.0000000000000000, -0.0000019300000000, -0.0003410400000000 ] - [ 0.0000016700000000, 0.0000009600000000, -0.0003410400000000 ] - [ -0.0000016700000000, 0.0000009600000000, -0.0003410400000000 ] - [ -0.0000041900000000, 0.0000024200000000, -0.0004327900000000 ] - [ 0.0000041900000000, 0.0000024200000000, -0.0004327900000000 ] - [ 0.0000000000000000, -0.0000048400000000, -0.0004327900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004389600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0482063600000000 ] - [ 0.0000000000000000, 0.0008148800000000, 0.0024637800000000 ] - [ -0.0007057100000000, -0.0004074400000000, 0.0024637800000000 ] - [ 0.0007057100000000, -0.0004074400000000, 0.0024637800000000 ] - [ 0.0000628500000000, 0.0000362900000000, -0.0006141200000000 ] - [ -0.0000628500000000, 0.0000362900000000, -0.0006141200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005922900000000 ] - [ 0.0000000000000000, -0.0000725700000000, -0.0006141200000000 ] - [ 0.0000039300000000, 0.0000022700000000, -0.0006594000000000 ] - [ -0.0000039300000000, 0.0000022700000000, -0.0006594000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006616600000000 ] - [ 0.0000000000000000, -0.0000045400000000, -0.0006594000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007387700000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0007460300000000 ] - [ -0.0000001500000000, -0.0000000800000000, -0.0007460300000000 ] - [ 0.0000001500000000, -0.0000000800000000, -0.0007460300000000 ] - [ -0.0000012200000000, 0.0000007100000000, -0.0004146600000000 ] - [ 0.0000012200000000, 0.0000007100000000, -0.0004146600000000 ] - [ 0.0000000000000000, -0.0000014100000000, -0.0004146600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004107100000000 ] - [ -0.0000020400000000, -0.0000011800000000, -0.0003573900000000 ] - [ 0.0000020400000000, -0.0000011800000000, -0.0003573900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003561100000000 ] - [ 0.0000000000000000, 0.0000023600000000, -0.0003573900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011528400000000 ] - [ 0.0000000000000000, -0.0000148000000000, -0.0012321300000000 ] - [ 0.0000128200000000, 0.0000074000000000, -0.0012321300000000 ] - [ -0.0000128200000000, 0.0000074000000000, -0.0012321300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1018737900000000 ] - [ 0.0000000000000000, 0.0007805200000000, -0.0023206500000000 ] - [ -0.0006759500000000, -0.0003902600000000, -0.0023206500000000 ] - [ 0.0006759500000000, -0.0003902600000000, -0.0023206500000000 ] - [ 0.0040003200000000, 0.0023095800000000, 0.0039765000000000 ] - [ -0.0040003200000000, 0.0023095800000000, 0.0039765000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014297000000000 ] - [ 0.0000000000000000, -0.0046191700000000, 0.0039765000000000 ] - [ 0.0001386500000000, -0.0000800500000000, 0.0003963300000000 ] - [ -0.0001386500000000, -0.0000800500000000, 0.0003963300000000 ] - [ 0.0000000000000000, 0.0001601000000000, 0.0003963300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018520300000000 ] - [ -0.0000043600000000, 0.0000025200000000, 0.0005715800000000 ] - [ 0.0000043600000000, 0.0000025200000000, 0.0005715800000000 ] - [ 0.0000000000000000, -0.0000050300000000, 0.0005715800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005475100000000 ] - [ -0.0000195600000000, -0.0000112900000000, 0.0004042700000000 ] - [ 0.0000195600000000, -0.0000112900000000, 0.0004042700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018729900000000 ] - [ 0.0000000000000000, 0.0000225900000000, 0.0004042700000000 ] - [ -0.0000201700000000, 0.0000116500000000, 0.0007889700000000 ] - [ 0.0000201700000000, 0.0000116500000000, 0.0007889700000000 ] - [ 0.0000000000000000, -0.0000232900000000, 0.0007889700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007922600000000 ] - [ 0.0000290000000000, 0.0000167400000000, 0.0010289900000000 ] - [ -0.0000290000000000, 0.0000167400000000, 0.0010289900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010446200000000 ] - [ 0.0000000000000000, -0.0000334800000000, 0.0010289900000000 ] - [ -0.0000129700000000, 0.0000074900000000, 0.0006935700000000 ] - [ 0.0000129700000000, 0.0000074900000000, 0.0006935700000000 ] - [ 0.0000000000000000, -0.0000149700000000, 0.0006935700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006936300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006169600000000 ] - [ 0.0000000000000000, -0.0000057800000000, 0.0006439500000000 ] - [ 0.0000050000000000, 0.0000028900000000, 0.0006439500000000 ] - [ -0.0000050000000000, 0.0000028900000000, 0.0006439500000000 ] - [ -0.0000082700000000, -0.0000047700000000, 0.0008954000000000 ] - [ 0.0000082700000000, -0.0000047700000000, 0.0008954000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009114400000000 ] - [ 0.0000000000000000, 0.0000095400000000, 0.0008954000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004846900000000 ] - [ 0.0000000000000000, -0.0001193100000000, 0.0006442200000000 ] - [ 0.0001033300000000, 0.0000596600000000, 0.0006442200000000 ] - [ -0.0001033300000000, 0.0000596600000000, 0.0006442200000000 ] - [ -0.0000016400000000, -0.0000009400000000, 0.0009000300000000 ] - [ 0.0000016400000000, -0.0000009400000000, 0.0009000300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008976200000000 ] - [ 0.0000000000000000, 0.0000018900000000, 0.0009000300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004331600000000 ] - [ 0.0000000000000000, 0.0000122500000000, 0.0004296900000000 ] - [ -0.0000106100000000, -0.0000061200000000, 0.0004296900000000 ] - [ 0.0000106100000000, -0.0000061200000000, 0.0004296900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000151700000000 ] - [ 0.0000000000000000, -0.0000592700000000, 0.0001683500000000 ] - [ 0.0000513300000000, 0.0000296400000000, 0.0001683500000000 ] - [ -0.0000513300000000, 0.0000296400000000, 0.0001683500000000 ] - [ -0.0020868800000000, 0.0012048600000000, 0.0038330600000000 ] - [ 0.0020868800000000, 0.0012048600000000, 0.0038330600000000 ] - [ 0.0000000000000000, -0.0024097200000000, 0.0038330600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016506500000000 ] - [ 0.0000010400000000, 0.0000006000000000, 0.0008691100000000 ] - [ -0.0000010400000000, 0.0000006000000000, 0.0008691100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009022600000000 ] - [ 0.0000000000000000, -0.0000012000000000, 0.0008691100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000008500000000, 0.0000004900000000, 0.0004608000000000 ] - [ -0.0000008500000000, 0.0000004900000000, 0.0004608000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004588600000000 ] - [ 0.0000000000000000, -0.0000009800000000, 0.0004608000000000 ] - [ 0.0007184300000000, -0.0004147900000000, 0.0002328500000000 ] - [ -0.0007184300000000, -0.0004147900000000, 0.0002328500000000 ] - [ 0.0000000000000000, 0.0008295800000000, 0.0002328500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010999800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001044400000000 ] - [ 0.0000000000000000, -0.0005266400000000, 0.0001625500000000 ] - [ 0.0004560800000000, 0.0002633200000000, 0.0001625500000000 ] - [ -0.0004560800000000, 0.0002633200000000, 0.0001625500000000 ] - [ 0.0000600100000000, 0.0000346500000000, -0.0000030400000000 ] - [ -0.0000600100000000, 0.0000346500000000, -0.0000030400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005357100000000 ] - [ 0.0000000000000000, -0.0000693000000000, -0.0000030400000000 ] - [ -0.0000148900000000, 0.0000086000000000, 0.0002465200000000 ] - [ 0.0000148900000000, 0.0000086000000000, 0.0002465200000000 ] - [ 0.0000000000000000, -0.0000171900000000, 0.0002465200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002468900000000 ] - [ -0.0114500300000000, -0.0066106800000000, -0.0103563000000000 ] - [ 0.0114500300000000, -0.0066106800000000, -0.0103563000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029650200000000 ] - [ 0.0000000000000000, 0.0132213500000000, -0.0103563000000000 ] - [ 0.0009296700000000, -0.0005367500000000, 0.0006051900000000 ] - [ -0.0009296700000000, -0.0005367500000000, 0.0006051900000000 ] - [ 0.0000000000000000, 0.0010734900000000, 0.0006051900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003182400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005856000000000 ] - [ 0.0000000000000000, 0.0000025300000000, 0.0005862600000000 ] - [ -0.0000021900000000, -0.0000012700000000, 0.0005862600000000 ] - [ 0.0000021900000000, -0.0000012700000000, 0.0005862600000000 ] - [ -0.0000061900000000, 0.0000035700000000, 0.0005004800000000 ] - [ 0.0000061900000000, 0.0000035700000000, 0.0005004800000000 ] - [ 0.0000000000000000, -0.0000071500000000, 0.0005004800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004962300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0458829100000000 ] - [ 0.0000000000000000, -0.0008147600000000, -0.0027069800000000 ] - [ 0.0007056000000000, 0.0004073800000000, -0.0027069800000000 ] - [ -0.0007056000000000, 0.0004073800000000, -0.0027069800000000 ] - [ -0.0000584700000000, -0.0000337600000000, 0.0003286700000000 ] - [ 0.0000584700000000, -0.0000337600000000, 0.0003286700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003013800000000 ] - [ 0.0000000000000000, 0.0000675200000000, 0.0003286700000000 ] - [ -0.0000030400000000, -0.0000017600000000, 0.0002651600000000 ] - [ 0.0000030400000000, -0.0000017600000000, 0.0002651600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002698500000000 ] - [ 0.0000000000000000, 0.0000035100000000, 0.0002651600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001799900000000 ] - [ 0.0000000000000000, 0.0000042500000000, 0.0001799300000000 ] - [ -0.0000036800000000, -0.0000021200000000, 0.0001799300000000 ] - [ 0.0000036800000000, -0.0000021200000000, 0.0001799300000000 ] - [ -0.0000026700000000, 0.0000015400000000, 0.0005416200000000 ] - [ 0.0000026700000000, 0.0000015400000000, 0.0005416200000000 ] - [ 0.0000000000000000, -0.0000030800000000, 0.0005416200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005403500000000 ] - [ -0.0000026600000000, -0.0000015300000000, 0.0005618400000000 ] - [ 0.0000026600000000, -0.0000015300000000, 0.0005618400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005632500000000 ] - [ 0.0000000000000000, 0.0000030700000000, 0.0005618400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003273000000000 ] - [ 0.0000000000000000, 0.0000133100000000, -0.0002453800000000 ] - [ -0.0000115300000000, -0.0000066600000000, -0.0002453800000000 ] - [ 0.0000115300000000, -0.0000066600000000, -0.0002453800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0998248200000000 ] - [ 0.0000000000000000, -0.0007402700000000, 0.0032087400000000 ] - [ 0.0006410900000000, 0.0003701400000000, 0.0032087400000000 ] - [ -0.0006410900000000, 0.0003701400000000, 0.0032087400000000 ] - [ -0.0040104500000000, -0.0023154400000000, -0.0044338700000000 ] - [ 0.0040104500000000, -0.0023154400000000, -0.0044338700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010636000000000 ] - [ 0.0000000000000000, 0.0046308700000000, -0.0044338700000000 ] - [ -0.0000988200000000, 0.0000570500000000, 0.0001805900000000 ] - [ 0.0000988200000000, 0.0000570500000000, 0.0001805900000000 ] - [ 0.0000000000000000, -0.0001141100000000, 0.0001805900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013036200000000 ] - [ -0.0000015500000000, 0.0000008900000000, -0.0003525800000000 ] - [ 0.0000015500000000, 0.0000008900000000, -0.0003525800000000 ] - [ 0.0000000000000000, -0.0000017800000000, -0.0003525800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003795400000000 ] - [ 0.0000373300000000, 0.0000215500000000, 0.0002324700000000 ] - [ -0.0000373300000000, 0.0000215500000000, 0.0002324700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012434500000000 ] - [ 0.0000000000000000, -0.0000431000000000, 0.0002324700000000 ] - [ -0.0000282800000000, 0.0000163300000000, -0.0001442800000000 ] - [ 0.0000282800000000, 0.0000163300000000, -0.0001442800000000 ] - [ 0.0000000000000000, -0.0000326600000000, -0.0001442800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001236100000000 ] - [ 0.0000151600000000, 0.0000087500000000, 0.0000922700000000 ] - [ -0.0000151600000000, 0.0000087500000000, 0.0000922700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001262800000000 ] - [ 0.0000000000000000, -0.0000175100000000, 0.0000922700000000 ] - [ -0.0000122400000000, 0.0000070700000000, -0.0002554300000000 ] - [ 0.0000122400000000, 0.0000070700000000, -0.0002554300000000 ] - [ 0.0000000000000000, -0.0000141300000000, -0.0002554300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002417000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003189400000000 ] - [ 0.0000000000000000, -0.0000077900000000, -0.0002800600000000 ] - [ 0.0000067500000000, 0.0000038900000000, -0.0002800600000000 ] - [ -0.0000067500000000, 0.0000038900000000, -0.0002800600000000 ] - [ -0.0000246700000000, -0.0000142500000000, -0.0000252000000000 ] - [ 0.0000246700000000, -0.0000142500000000, -0.0000252000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000225100000000 ] - [ 0.0000000000000000, 0.0000284900000000, -0.0000252000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001880800000000 ] - [ 0.0000000000000000, 0.0000780800000000, -0.0003869700000000 ] - [ -0.0000676200000000, -0.0000390400000000, -0.0003869700000000 ] - [ 0.0000676200000000, -0.0000390400000000, -0.0003869700000000 ] - [ -0.0000014300000000, -0.0000008200000000, -0.0000702900000000 ] - [ 0.0000014300000000, -0.0000008200000000, -0.0000702900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000750200000000 ] - [ 0.0000000000000000, 0.0000016500000000, -0.0000702900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004817500000000 ] - [ 0.0000000000000000, 0.0000313300000000, -0.0004814500000000 ] - [ -0.0000271300000000, -0.0000156700000000, -0.0004814500000000 ] - [ 0.0000271300000000, -0.0000156700000000, -0.0004814500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006391100000000 ] - [ 0.0000000000000000, 0.0000505100000000, -0.0008429800000000 ] - [ -0.0000437400000000, -0.0000252500000000, -0.0008429800000000 ] - [ 0.0000437400000000, -0.0000252500000000, -0.0008429800000000 ] - [ 0.0020485900000000, -0.0011827500000000, -0.0045916600000000 ] - [ -0.0020485900000000, -0.0011827500000000, -0.0045916600000000 ] - [ 0.0000000000000000, 0.0023655100000000, -0.0045916600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008002400000000 ] - [ 0.0000346300000000, 0.0000199900000000, -0.0000175800000000 ] - [ -0.0000346300000000, 0.0000199900000000, -0.0000175800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001074400000000 ] - [ 0.0000000000000000, -0.0000399800000000, -0.0000175800000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000067100000000, 0.0000099500000000, -0.0000148500000000 ] - [ -0.0000151600000000, 0.0000045700000000, -0.0000164200000000 ] - [ -0.0000068600000000, 0.0000085200000000, -0.0000164400000000 ] - [ -0.0000160800000000, 0.0000038400000000, -0.0000124800000000 ] - [ -0.0000785600000000, 0.0000083800000000, -0.0005443900000000 ] - [ 0.0001027400000000, 0.0000075400000000, -0.0005475300000000 ] - [ -0.0000140000000000, -0.0000315200000000, -0.0006189600000000 ] - [ -0.0000145700000000, 0.0000431100000000, -0.0004823600000000 ] - [ -0.0000167900000000, -0.0003928500000000, -0.0000937400000000 ] - [ -0.0000187500000000, 0.0004092800000000, -0.0005534700000000 ] - [ -0.0015549600000000, 0.0000067800000000, -0.0003271800000000 ] - [ 0.0006769000000000, 0.0000057100000000, -0.0003289600000000 ] - [ -0.0000164500000000, 0.0000066400000000, -0.0002885000000000 ] - [ -0.0000064900000000, 0.0000065400000000, -0.0002886700000000 ] - [ -0.0000098100000000, 0.0000070000000000, -0.0003218800000000 ] - [ -0.0000085800000000, 0.0000100300000000, -0.0002603300000000 ] - [ 0.0000156400000000, 0.0000048800000000, -0.0002126000000000 ] - [ -0.0000439300000000, 0.0000051300000000, -0.0002097700000000 ] - [ -0.0000112700000000, 0.0000244800000000, -0.0002154900000000 ] - [ -0.0000111000000000, -0.0000065800000000, -0.0002107900000000 ] - [ 0.0029664200000000, -0.0000147800000000, -0.0006021200000000 ] - [ -0.0012000800000000, 0.0000076300000000, -0.0005141100000000 ] - [ 0.0000142400000000, 0.0007078200000000, -0.0005784000000000 ] - [ 0.0000126400000000, -0.0006934700000000, -0.0004315600000000 ] - [ 0.0015640000000000, -0.0000954600000000, 0.0002394700000000 ] - [ -0.0004920000000000, -0.0000036700000000, 0.0002349700000000 ] - [ 0.0304190200000000, -0.0167576800000000, -0.0128048500000000 ] - [ 0.0291907400000000, 0.0158583900000000, 0.0126230300000000 ] - [ -0.0000104400000000, 0.0000073800000000, 0.0001004800000000 ] - [ -0.0000121100000000, 0.0000091000000000, 0.0001019000000000 ] - [ -0.0000132100000000, 0.0000064100000000, 0.0000994700000000 ] - [ -0.0000094700000000, 0.0000055800000000, 0.0001018000000000 ] - [ -0.0000138100000000, 0.0000054600000000, 0.0000206300000000 ] - [ -0.0000082000000000, 0.0000050500000000, 0.0000176200000000 ] - [ -0.0000110700000000, 0.0000070200000000, 0.0000183200000000 ] - [ -0.0000114700000000, 0.0000101400000000, 0.0000209000000000 ] - [ 0.0002647800000000, 0.0001588100000000, -0.0011941600000000 ] - [ 0.0002618400000000, -0.0001509300000000, 0.0009405500000000 ] - [ -0.0001028700000000, 0.0000118800000000, -0.0001276100000000 ] - [ -0.0000046600000000, 0.0000108100000000, -0.0001270200000000 ] - [ 0.0000204000000000, 0.0000027000000000, -0.0001435200000000 ] - [ -0.0000415700000000, 0.0000081100000000, -0.0001423300000000 ] - [ -0.0000455400000000, 0.0000088200000000, -0.0001017200000000 ] - [ -0.0000364400000000, 0.0000084400000000, -0.0001846300000000 ] - [ 0.0000209800000000, -0.0000121200000000, -0.0002062100000000 ] - [ 0.0000173100000000, -0.0000135300000000, -0.0002028500000000 ] - [ 0.0000203500000000, -0.0000073600000000, -0.0001994500000000 ] - [ 0.0000164600000000, -0.0000093400000000, -0.0002048700000000 ] - [ -0.0000141500000000, 0.0000077300000000, -0.0002816500000000 ] - [ -0.0000093700000000, 0.0000028200000000, -0.0002803100000000 ] - [ -0.0000071200000000, 0.0000076500000000, -0.0002843600000000 ] - [ -0.0000163000000000, 0.0000106200000000, -0.0002808400000000 ] - [ -0.0000123800000000, 0.0000083300000000, 0.0000542000000000 ] - [ -0.0000098100000000, 0.0000076300000000, 0.0000528300000000 ] - [ -0.0000111200000000, 0.0000054500000000, 0.0000501100000000 ] - [ -0.0000113700000000, 0.0000068500000000, 0.0000537300000000 ] - [ -0.0000111900000000, 0.0000065600000000, 0.0000745000000000 ] - [ -0.0000112300000000, 0.0000045300000000, 0.0000758400000000 ] - [ -0.0000094000000000, 0.0000075600000000, 0.0000727700000000 ] - [ -0.0000133800000000, 0.0000071900000000, 0.0000753800000000 ] - [ 0.0000180100000000, -0.0000066400000000, -0.0007015600000000 ] - [ 0.0000190200000000, -0.0000134000000000, -0.0007100100000000 ] - [ 0.0000250500000000, -0.0000107900000000, -0.0007068000000000 ] - [ 0.0000142900000000, -0.0000110500000000, -0.0007084800000000 ] - [ 0.0021739900000000, 0.0015628200000000, 0.0044729600000000 ] - [ 0.0022426800000000, -0.0014718100000000, -0.0035377700000000 ] - [ -0.0000022800000000, -0.0000724400000000, 0.0004286700000000 ] - [ -0.0004192200000000, -0.0000336900000000, 0.0004029600000000 ] - [ -0.0961344200000000, 0.0010362900000000, 0.0005534500000000 ] - [ 0.0165537300000000, 0.0000034800000000, -0.0002331600000000 ] - [ 0.0044104700000000, -0.0070115900000000, -0.0008283600000000 ] - [ 0.0044248900000000, 0.0070020800000000, 0.0004974900000000 ] - [ -0.0004376400000000, 0.0000023100000000, 0.0002421100000000 ] - [ 0.0000168900000000, -0.0000494700000000, 0.0002741300000000 ] - [ 0.0022603000000000, -0.0015229700000000, -0.0017801000000000 ] - [ 0.0021570700000000, 0.0015327900000000, 0.0022951000000000 ] - [ -0.0000071100000000, -0.0000111600000000, 0.0000970900000000 ] - [ 0.0000287300000000, -0.0000001800000000, 0.0000955300000000 ] - [ -0.0000006300000000, -0.0000158100000000, 0.0000984600000000 ] - [ 0.0000187800000000, 0.0000039300000000, 0.0000331500000000 ] - [ -0.0000017500000000, 0.0000024400000000, 0.0003242600000000 ] - [ 0.0000179200000000, 0.0000004300000000, 0.0003216100000000 ] - [ 0.0000257500000000, -0.0000092300000000, 0.0004120300000000 ] - [ 0.0000224200000000, -0.0000160700000000, 0.0002302400000000 ] - [ 0.0000093700000000, -0.0000080700000000, 0.0003516100000000 ] - [ 0.0000100900000000, -0.0000069300000000, 0.0003562500000000 ] - [ 0.0000087000000000, -0.0000043900000000, 0.0003479800000000 ] - [ 0.0000102800000000, -0.0000039500000000, 0.0003542800000000 ] - [ -0.0000010500000000, -0.0000096400000000, 0.0005475700000000 ] - [ -0.0000025800000000, -0.0000016100000000, 0.0005471700000000 ] - [ -0.0000087500000000, 0.0000077500000000, 0.0005462800000000 ] - [ 0.0000053000000000, 0.0000068200000000, 0.0005394200000000 ] - [ -0.0000122900000000, -0.0000054700000000, 0.0002235600000000 ] - [ 0.0000072900000000, -0.0000013900000000, 0.0002290600000000 ] - [ -0.0000058200000000, -0.0000000300000000, 0.0002246400000000 ] - [ 0.0000014500000000, 0.0000100000000000, 0.0002317700000000 ] - [ 0.0000085300000000, -0.0000024300000000, 0.0001467400000000 ] - [ 0.0000097400000000, -0.0000091500000000, 0.0001505200000000 ] - [ 0.0000142400000000, -0.0000056200000000, 0.0001467900000000 ] - [ 0.0000039900000000, -0.0000042900000000, 0.0001477700000000 ] - [ 0.0000001500000000, -0.0000053000000000, 0.0004787800000000 ] - [ 0.0000178400000000, -0.0000019900000000, 0.0004699100000000 ] - [ 0.0000052400000000, -0.0000131600000000, 0.0004811200000000 ] - [ 0.0000123500000000, -0.0000030300000000, 0.0004766500000000 ] - [ 0.0000281300000000, 0.0000507900000000, 0.0001389600000000 ] - [ -0.0000139800000000, -0.0000734600000000, 0.0001873700000000 ] - [ 0.0004484900000000, 0.0000119200000000, 0.0001721600000000 ] - [ -0.0001010500000000, -0.0000117500000000, 0.0001222500000000 ] - [ 0.0000054600000000, -0.0000086000000000, 0.0003442300000000 ] - [ 0.0000113200000000, -0.0000058300000000, 0.0003458900000000 ] - [ 0.0000067900000000, -0.0000052300000000, 0.0003446900000000 ] - [ 0.0000106500000000, -0.0000020500000000, 0.0003474100000000 ] - [ 0.0000020500000000, 0.0000008200000000, -0.0000124800000000 ] - [ 0.0000151900000000, -0.0000004900000000, -0.0000012100000000 ] - [ 0.0000092200000000, -0.0000150200000000, -0.0000125600000000 ] - [ 0.0000085700000000, -0.0000073500000000, -0.0000066400000000 ] - [ 0.0000051400000000, -0.0000007400000000, -0.0002988700000000 ] - [ 0.0000125100000000, -0.0000055900000000, -0.0002786200000000 ] - [ 0.0000167900000000, -0.0000098500000000, -0.0002848500000000 ] - [ 0.0000042100000000, -0.0000057300000000, -0.0002762800000000 ] - [ -0.0000964900000000, -0.0000277900000000, -0.0004490500000000 ] - [ 0.0004450300000000, -0.0000357200000000, -0.0004471400000000 ] - [ 0.0000138800000000, -0.0000396400000000, -0.0003203800000000 ] - [ 0.0000004300000000, 0.0000798100000000, -0.0005710900000000 ] - [ 0.0000483700000000, 0.0000222800000000, 0.0004499800000000 ] - [ -0.0000332000000000, 0.0000259000000000, 0.0004733500000000 ] - [ 0.0000202200000000, -0.0000025900000000, 0.0004718700000000 ] - [ 0.0000266800000000, -0.0000680000000000, 0.0004190100000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004666500000000 ] - [ 0.0000000000000000, -0.0000031800000000, -0.0004690200000000 ] - [ 0.0000027500000000, 0.0000015900000000, -0.0004690200000000 ] - [ -0.0000027500000000, 0.0000015900000000, -0.0004690200000000 ] - [ 0.0000000000000000, 0.0000647800000000, -0.0008946400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014347100000000 ] - [ 0.0000561000000000, -0.0000323900000000, -0.0008946400000000 ] - [ -0.0000561000000000, -0.0000323900000000, -0.0008946400000000 ] - [ 0.0009259600000000, 0.0005346000000000, -0.0007093600000000 ] - [ -0.0009259600000000, 0.0005346000000000, -0.0007093600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002050700000000 ] - [ 0.0000000000000000, -0.0010692100000000, -0.0007093600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007377100000000 ] - [ 0.0000000000000000, -0.0000261400000000, -0.0008121500000000 ] - [ 0.0000226300000000, 0.0000130700000000, -0.0008121500000000 ] - [ -0.0000226300000000, 0.0000130700000000, -0.0008121500000000 ] - [ 0.0000000000000000, -0.0000678300000000, -0.0006856400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006606600000000 ] - [ -0.0000587400000000, 0.0000339100000000, -0.0006856400000000 ] - [ 0.0000587400000000, 0.0000339100000000, -0.0006856400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0478141800000000 ] - [ 0.0000000000000000, 0.0008127800000000, 0.0020819200000000 ] - [ -0.0007038800000000, -0.0004063900000000, 0.0020819200000000 ] - [ 0.0007038800000000, -0.0004063900000000, 0.0020819200000000 ] - [ 0.0000000000000000, -0.0130498200000000, 0.0102062900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026671400000000 ] - [ -0.0113014800000000, 0.0065249100000000, 0.0102062900000000 ] - [ 0.0113014800000000, 0.0065249100000000, 0.0102062900000000 ] - [ 0.0000002300000000, 0.0000001300000000, -0.0003488600000000 ] - [ -0.0000002300000000, 0.0000001300000000, -0.0003488600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003487200000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0003488600000000 ] - [ 0.0000000000000000, 0.0000009400000000, -0.0004386600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004387800000000 ] - [ 0.0000008200000000, -0.0000004700000000, -0.0004386600000000 ] - [ -0.0000008200000000, -0.0000004700000000, -0.0004386600000000 ] - [ 0.0007183800000000, 0.0004147600000000, -0.0009085700000000 ] - [ -0.0007183800000000, 0.0004147600000000, -0.0009085700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004277100000000 ] - [ 0.0000000000000000, -0.0008295100000000, -0.0009085700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005696400000000 ] - [ 0.0000000000000000, 0.0005210300000000, -0.0006264400000000 ] - [ -0.0004512300000000, -0.0002605200000000, -0.0006264400000000 ] - [ 0.0004512300000000, -0.0002605200000000, -0.0006264400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006513100000000 ] - [ 0.0000000000000000, 0.0000009100000000, -0.0006549100000000 ] - [ -0.0000007900000000, -0.0000004600000000, -0.0006549100000000 ] - [ 0.0000007900000000, -0.0000004600000000, -0.0006549100000000 ] - [ -0.0000164400000000, -0.0000094900000000, -0.0007446400000000 ] - [ 0.0000164400000000, -0.0000094900000000, -0.0007446400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007450400000000 ] - [ 0.0000000000000000, 0.0000189800000000, -0.0007446400000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0004036500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004042800000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0004036500000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0004036500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003636800000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0003654500000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0003654500000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0003654500000000 ] - [ -0.0000009400000000, -0.0000005400000000, -0.0011962500000000 ] - [ 0.0000009400000000, -0.0000005400000000, -0.0011962500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012172500000000 ] - [ 0.0000000000000000, 0.0000010900000000, -0.0011962500000000 ] - [ 0.0020942600000000, 0.0012091200000000, 0.0046988100000000 ] - [ -0.0020942600000000, 0.0012091200000000, 0.0046988100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007820600000000 ] - [ 0.0000000000000000, -0.0024182400000000, 0.0046988100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1025505200000000 ] - [ 0.0000000000000000, 0.0007722000000000, -0.0029874100000000 ] - [ -0.0006687500000000, -0.0003861000000000, -0.0029874100000000 ] - [ 0.0006687500000000, -0.0003861000000000, -0.0029874100000000 ] - [ 0.0000000000000000, -0.0046059000000000, 0.0044510500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009584100000000 ] - [ -0.0039888300000000, 0.0023029500000000, 0.0044510500000000 ] - [ 0.0039888300000000, 0.0023029500000000, 0.0044510500000000 ] - [ 0.0000000000000000, 0.0000100700000000, 0.0005578200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006089600000000 ] - [ 0.0000087200000000, -0.0000050400000000, 0.0005578200000000 ] - [ -0.0000087200000000, -0.0000050400000000, 0.0005578200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006078500000000 ] - [ 0.0000000000000000, -0.0000527000000000, 0.0007789800000000 ] - [ 0.0000456400000000, 0.0000263500000000, 0.0007789800000000 ] - [ -0.0000456400000000, 0.0000263500000000, 0.0007789800000000 ] - [ 0.0000000000000000, 0.0000005100000000, 0.0007842700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007851300000000 ] - [ 0.0000004400000000, -0.0000002600000000, 0.0007842700000000 ] - [ -0.0000004400000000, -0.0000002600000000, 0.0007842700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010054200000000 ] - [ 0.0000000000000000, 0.0000040400000000, 0.0010095500000000 ] - [ -0.0000035000000000, -0.0000020200000000, 0.0010095500000000 ] - [ 0.0000035000000000, -0.0000020200000000, 0.0010095500000000 ] - [ 0.0000000000000000, 0.0000015600000000, 0.0007178400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007203300000000 ] - [ 0.0000013500000000, -0.0000007800000000, 0.0007178400000000 ] - [ -0.0000013500000000, -0.0000007800000000, 0.0007178400000000 ] - [ -0.0000003600000000, -0.0000002100000000, 0.0006378000000000 ] - [ 0.0000003600000000, -0.0000002100000000, 0.0006378000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006388600000000 ] - [ 0.0000000000000000, 0.0000004100000000, 0.0006378000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008896300000000 ] - [ 0.0000000000000000, 0.0000016600000000, 0.0008860800000000 ] - [ -0.0000014400000000, -0.0000008300000000, 0.0008860800000000 ] - [ 0.0000014400000000, -0.0000008300000000, 0.0008860800000000 ] - [ -0.0001273100000000, -0.0000735000000000, 0.0002674100000000 ] - [ 0.0001273100000000, -0.0000735000000000, 0.0002674100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017315400000000 ] - [ 0.0000000000000000, 0.0001470000000000, 0.0002674100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009207200000000 ] - [ 0.0000000000000000, 0.0000010600000000, 0.0009203500000000 ] - [ -0.0000009200000000, -0.0000005300000000, 0.0009203500000000 ] - [ 0.0000009200000000, -0.0000005300000000, 0.0009203500000000 ] - [ 0.0000023500000000, 0.0000013600000000, 0.0004266800000000 ] - [ -0.0000023500000000, 0.0000013600000000, 0.0004266800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004174900000000 ] - [ 0.0000000000000000, -0.0000027200000000, 0.0004266800000000 ] - [ -0.0000036000000000, -0.0000020800000000, 0.0001183300000000 ] - [ 0.0000036000000000, -0.0000020800000000, 0.0001183300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001696000000000 ] - [ 0.0000000000000000, 0.0000041600000000, 0.0001183300000000 ] - [ 0.0000000000000000, 0.0000305200000000, -0.0002907800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011851700000000 ] - [ 0.0000264300000000, -0.0000152600000000, -0.0002907800000000 ] - [ -0.0000264300000000, -0.0000152600000000, -0.0002907800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007511800000000 ] - [ 0.0000000000000000, -0.0001047700000000, 0.0009210600000000 ] - [ 0.0000907300000000, 0.0000523800000000, 0.0009210600000000 ] - [ -0.0000907300000000, 0.0000523800000000, 0.0009210600000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0004551600000000 ] - [ 0.0000000000000000, 0.0000033800000000, 0.0004576300000000 ] - [ -0.0000029300000000, -0.0000016900000000, 0.0004576300000000 ] - [ 0.0000029300000000, -0.0000016900000000, 0.0004576300000000 ] - [ 0.0000000000000000, -0.0000646500000000, -0.0002240500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003134300000000 ] - [ -0.0000559900000000, 0.0000323300000000, -0.0002240500000000 ] - [ 0.0000559900000000, 0.0000323300000000, -0.0002240500000000 ] - [ -0.0009293600000000, -0.0005365700000000, 0.0000415800000000 ] - [ 0.0009293600000000, -0.0005365700000000, 0.0000415800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008803100000000 ] - [ 0.0000000000000000, 0.0010731300000000, 0.0000415800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000943200000000 ] - [ 0.0000000000000000, 0.0000262100000000, 0.0001673900000000 ] - [ -0.0000227000000000, -0.0000131100000000, 0.0001673900000000 ] - [ 0.0000227000000000, -0.0000131100000000, 0.0001673900000000 ] - [ 0.0000000000000000, 0.0000682000000000, 0.0002556900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002304500000000 ] - [ 0.0000590600000000, -0.0000341000000000, 0.0002556900000000 ] - [ -0.0000590600000000, -0.0000341000000000, 0.0002556900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0462593300000000 ] - [ 0.0000000000000000, -0.0008150500000000, -0.0030917100000000 ] - [ 0.0007058600000000, 0.0004075300000000, -0.0030917100000000 ] - [ -0.0007058600000000, 0.0004075300000000, -0.0030917100000000 ] - [ 0.0000000000000000, 0.0132223000000000, -0.0096140700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022161400000000 ] - [ 0.0114508400000000, -0.0066111500000000, -0.0096140700000000 ] - [ -0.0114508400000000, -0.0066111500000000, -0.0096140700000000 ] - [ -0.0000001700000000, -0.0000001000000000, 0.0005775800000000 ] - [ 0.0000001700000000, -0.0000001000000000, 0.0005775800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005774900000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0005775800000000 ] - [ 0.0000000000000000, -0.0000008600000000, 0.0004874400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004875300000000 ] - [ -0.0000007500000000, 0.0000004300000000, 0.0004874400000000 ] - [ 0.0000007500000000, 0.0000004300000000, 0.0004874400000000 ] - [ -0.0007127400000000, -0.0004115000000000, 0.0006711900000000 ] - [ 0.0007127400000000, -0.0004115000000000, 0.0006711900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006639000000000 ] - [ 0.0000000000000000, 0.0008230000000000, 0.0006711900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002942900000000 ] - [ 0.0000000000000000, -0.0005243400000000, 0.0003533700000000 ] - [ 0.0004540900000000, 0.0002621700000000, 0.0003533700000000 ] - [ -0.0004540900000000, 0.0002621700000000, 0.0003533700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002866900000000 ] - [ 0.0000000000000000, -0.0000007000000000, 0.0002894200000000 ] - [ 0.0000006100000000, 0.0000003500000000, 0.0002894200000000 ] - [ -0.0000006100000000, 0.0000003500000000, 0.0002894200000000 ] - [ 0.0000165300000000, 0.0000095400000000, 0.0001820200000000 ] - [ -0.0000165300000000, 0.0000095400000000, 0.0001820200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001826000000000 ] - [ 0.0000000000000000, -0.0000190900000000, 0.0001820200000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0005232300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005239100000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0005232300000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0005232300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005622200000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0005634800000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0005634800000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0005634800000000 ] - [ 0.0000009100000000, 0.0000005200000000, -0.0002771300000000 ] - [ -0.0000009100000000, 0.0000005200000000, -0.0002771300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002562000000000 ] - [ 0.0000000000000000, -0.0000010500000000, -0.0002771300000000 ] - [ -0.0020507600000000, -0.0011840000000000, -0.0037150400000000 ] - [ 0.0020507600000000, -0.0011840000000000, -0.0037150400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016953700000000 ] - [ 0.0000000000000000, 0.0023680100000000, -0.0037150400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0991776600000000 ] - [ 0.0000000000000000, -0.0007633300000000, 0.0025711600000000 ] - [ 0.0006610600000000, 0.0003816700000000, 0.0025711600000000 ] - [ -0.0006610600000000, 0.0003816700000000, 0.0025711600000000 ] - [ 0.0000000000000000, 0.0046491000000000, -0.0039611100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015171400000000 ] - [ 0.0040262400000000, -0.0023245500000000, -0.0039611100000000 ] - [ -0.0040262400000000, -0.0023245500000000, -0.0039611100000000 ] - [ 0.0000000000000000, -0.0000118500000000, -0.0003420600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003951700000000 ] - [ -0.0000102600000000, 0.0000059300000000, -0.0003420600000000 ] - [ 0.0000102600000000, 0.0000059300000000, -0.0003420600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000580000000000 ] - [ 0.0000000000000000, 0.0000530800000000, -0.0002280900000000 ] - [ -0.0000459700000000, -0.0000265400000000, -0.0002280900000000 ] - [ 0.0000459700000000, -0.0000265400000000, -0.0002280900000000 ] - [ 0.0000000000000000, 0.0000004500000000, -0.0001411800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001403300000000 ] - [ 0.0000003900000000, -0.0000002300000000, -0.0001411800000000 ] - [ -0.0000003900000000, -0.0000002300000000, -0.0001411800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000771900000000 ] - [ 0.0000000000000000, -0.0000035200000000, 0.0000739500000000 ] - [ 0.0000030500000000, 0.0000017600000000, 0.0000739500000000 ] - [ -0.0000030500000000, 0.0000017600000000, 0.0000739500000000 ] - [ 0.0000000000000000, -0.0000018300000000, -0.0002181500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002216700000000 ] - [ -0.0000015800000000, 0.0000009100000000, -0.0002181500000000 ] - [ 0.0000015800000000, 0.0000009100000000, -0.0002181500000000 ] - [ 0.0000002000000000, 0.0000001200000000, -0.0002894700000000 ] - [ -0.0000002000000000, 0.0000001200000000, -0.0002894700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002897600000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0002894700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000386300000000 ] - [ 0.0000000000000000, 0.0000003400000000, -0.0000378600000000 ] - [ -0.0000002900000000, -0.0000001700000000, -0.0000378600000000 ] - [ 0.0000002900000000, -0.0000001700000000, -0.0000378600000000 ] - [ 0.0001272300000000, 0.0000734600000000, 0.0000457900000000 ] - [ -0.0001272300000000, 0.0000734600000000, 0.0000457900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014312000000000 ] - [ 0.0000000000000000, -0.0001469200000000, 0.0000457900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000177600000000 ] - [ 0.0000000000000000, -0.0000010100000000, -0.0000175700000000 ] - [ 0.0000008700000000, 0.0000005000000000, -0.0000175700000000 ] - [ -0.0000008700000000, 0.0000005000000000, -0.0000175700000000 ] - [ -0.0000044600000000, -0.0000025700000000, -0.0005030000000000 ] - [ 0.0000044600000000, -0.0000025700000000, -0.0005030000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004939900000000 ] - [ 0.0000000000000000, 0.0000051500000000, -0.0005030000000000 ] - [ 0.0000040300000000, 0.0000023300000000, -0.0007907200000000 ] - [ -0.0000040300000000, 0.0000023300000000, -0.0007907200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008412500000000 ] - [ 0.0000000000000000, -0.0000046600000000, -0.0007907200000000 ] - [ 0.0000000000000000, -0.0000305500000000, -0.0005114400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019774500000000 ] - [ -0.0000264600000000, 0.0000152700000000, -0.0005114400000000 ] - [ 0.0000264600000000, 0.0000152700000000, -0.0005114400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000803900000000 ] - [ 0.0000000000000000, 0.0001037900000000, -0.0000898300000000 ] - [ -0.0000898800000000, -0.0000518900000000, -0.0000898300000000 ] - [ 0.0000898800000000, -0.0000518900000000, -0.0000898300000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000138700000000, 0.0000072400000000, -0.0000076700000000 ] - [ -0.0000089200000000, 0.0000075100000000, -0.0000072300000000 ] - [ -0.0000118100000000, 0.0000047000000000, -0.0000089500000000 ] - [ -0.0000113500000000, 0.0000073400000000, -0.0000060700000000 ] - [ -0.0000182900000000, 0.0000061600000000, -0.0005608400000000 ] - [ -0.0000052300000000, 0.0000064300000000, -0.0005605300000000 ] - [ -0.0000097100000000, 0.0000051500000000, -0.0005936600000000 ] - [ -0.0000092400000000, 0.0000100200000000, -0.0005282300000000 ] - [ 0.0304246100000000, -0.0167702700000000, -0.0133721300000000 ] - [ 0.0291965300000000, 0.0158621100000000, 0.0120623600000000 ] - [ 0.0015557400000000, -0.0000917500000000, -0.0003237300000000 ] - [ -0.0004846200000000, 0.0000012800000000, -0.0003310600000000 ] - [ -0.0000142400000000, 0.0000080600000000, -0.0003268700000000 ] - [ -0.0000080500000000, 0.0000082200000000, -0.0003264700000000 ] - [ -0.0000114700000000, 0.0000052600000000, -0.0003305800000000 ] - [ -0.0000112100000000, 0.0000086300000000, -0.0003221300000000 ] - [ 0.0000238300000000, 0.0000065200000000, -0.0002150300000000 ] - [ -0.0000449100000000, 0.0000061000000000, -0.0002145700000000 ] - [ -0.0000406900000000, 0.0000098000000000, -0.0001718300000000 ] - [ -0.0000414000000000, 0.0000053100000000, -0.0002568900000000 ] - [ -0.0000064800000000, 0.0000084500000000, -0.0005065600000000 ] - [ -0.0001005900000000, 0.0000081200000000, -0.0005076200000000 ] - [ 0.0002638800000000, -0.0001491200000000, 0.0005624000000000 ] - [ 0.0002638000000000, 0.0001630300000000, -0.0015781200000000 ] - [ 0.0029672900000000, -0.0000176600000000, 0.0001368100000000 ] - [ -0.0012006600000000, 0.0000063000000000, 0.0002247400000000 ] - [ 0.0000126800000000, 0.0007096700000000, 0.0001564200000000 ] - [ 0.0000138400000000, -0.0006920300000000, 0.0003080800000000 ] - [ -0.0000113900000000, 0.0000064200000000, 0.0001153000000000 ] - [ -0.0000115700000000, 0.0000071100000000, 0.0001148100000000 ] - [ -0.0000120500000000, 0.0000076100000000, 0.0001156100000000 ] - [ -0.0000106200000000, 0.0000075000000000, 0.0001154700000000 ] - [ -0.0000128100000000, 0.0000063800000000, 0.0000252000000000 ] - [ -0.0000093900000000, 0.0000070200000000, 0.0000248300000000 ] - [ -0.0000118400000000, 0.0000059000000000, 0.0000244800000000 ] - [ -0.0000106800000000, 0.0000080800000000, 0.0000246800000000 ] - [ -0.0000149700000000, -0.0000315300000000, -0.0001856800000000 ] - [ -0.0000140300000000, 0.0000450600000000, -0.0000507000000000 ] - [ -0.0000808300000000, 0.0000074300000000, -0.0001170800000000 ] - [ 0.0001042600000000, 0.0000080200000000, -0.0001172300000000 ] - [ 0.0006824000000000, 0.0000053000000000, -0.0001368400000000 ] - [ -0.0015595100000000, 0.0000064400000000, -0.0001400600000000 ] - [ -0.0000182200000000, 0.0004121200000000, -0.0003618200000000 ] - [ -0.0000164300000000, -0.0003959000000000, 0.0000882200000000 ] - [ 0.0000190200000000, -0.0000110200000000, -0.0001858100000000 ] - [ 0.0000183200000000, -0.0000115100000000, -0.0001863400000000 ] - [ 0.0000190700000000, -0.0000095100000000, -0.0001861700000000 ] - [ 0.0000182500000000, -0.0000099800000000, -0.0001862900000000 ] - [ -0.0000116800000000, 0.0000222000000000, -0.0002858200000000 ] - [ -0.0000115400000000, -0.0000078400000000, -0.0002783200000000 ] - [ 0.0000143900000000, 0.0000070300000000, -0.0002814700000000 ] - [ -0.0000433000000000, 0.0000070900000000, -0.0002817200000000 ] - [ -0.0000100700000000, 0.0000061900000000, 0.0000641200000000 ] - [ -0.0000113400000000, 0.0000069300000000, 0.0000641000000000 ] - [ -0.0000115000000000, 0.0000073800000000, 0.0000629800000000 ] - [ -0.0000102800000000, 0.0000068500000000, 0.0000637400000000 ] - [ -0.0000118400000000, 0.0000065000000000, 0.0000984200000000 ] - [ -0.0000111600000000, 0.0000066800000000, 0.0000989300000000 ] - [ -0.0000116000000000, 0.0000056000000000, 0.0000991200000000 ] - [ -0.0000112000000000, 0.0000061200000000, 0.0000985000000000 ] - [ 0.0000186400000000, -0.0000102500000000, -0.0007345600000000 ] - [ 0.0000183800000000, -0.0000109800000000, -0.0007377100000000 ] - [ 0.0000190900000000, -0.0000105000000000, -0.0007353600000000 ] - [ 0.0000182700000000, -0.0000106500000000, -0.0007357100000000 ] - [ 0.0000048900000000, -0.0000556600000000, 0.0005864300000000 ] - [ 0.0000094000000000, 0.0000510800000000, 0.0003333600000000 ] - [ -0.0000852900000000, -0.0000100900000000, 0.0004573700000000 ] - [ 0.0004330200000000, -0.0000072400000000, 0.0004561400000000 ] - [ -0.0004468200000000, -0.0000066300000000, -0.0002133400000000 ] - [ 0.0000257800000000, -0.0000050200000000, -0.0002104400000000 ] - [ 0.0022073600000000, -0.0015339900000000, -0.0042063400000000 ] - [ 0.0022087200000000, 0.0015316700000000, 0.0038064100000000 ] - [ -0.0962044600000000, 0.0010454200000000, 0.0010167800000000 ] - [ 0.0166141800000000, -0.0000034600000000, 0.0002771300000000 ] - [ 0.0044240500000000, -0.0070471300000000, -0.0003913700000000 ] - [ 0.0044121900000000, 0.0070353300000000, 0.0009393800000000 ] - [ 0.0000046200000000, -0.0000058200000000, 0.0001070600000000 ] - [ 0.0000121200000000, -0.0000044800000000, 0.0001075000000000 ] - [ 0.0000228000000000, 0.0000005000000000, 0.0001532000000000 ] - [ 0.0000251800000000, -0.0000132700000000, 0.0000554900000000 ] - [ 0.0000036200000000, -0.0000046300000000, 0.0002795300000000 ] - [ 0.0000175700000000, -0.0000052200000000, 0.0002794200000000 ] - [ 0.0000095400000000, -0.0000090200000000, 0.0002892100000000 ] - [ 0.0000084300000000, -0.0000027600000000, 0.0002701200000000 ] - [ 0.0000104900000000, -0.0000042900000000, 0.0003224300000000 ] - [ 0.0000084200000000, -0.0000041200000000, 0.0003239200000000 ] - [ 0.0000092600000000, -0.0000067400000000, 0.0003193400000000 ] - [ 0.0000095700000000, -0.0000078400000000, 0.0003229500000000 ] - [ -0.0000021600000000, 0.0000025900000000, 0.0005438300000000 ] - [ -0.0000022400000000, 0.0000017300000000, 0.0005448200000000 ] - [ -0.0000015700000000, -0.0000006200000000, 0.0005457800000000 ] - [ -0.0000029700000000, -0.0000007500000000, 0.0005453100000000 ] - [ -0.0000027300000000, 0.0000022700000000, 0.0002485800000000 ] - [ -0.0000021600000000, 0.0000011800000000, 0.0002495000000000 ] - [ -0.0000013400000000, 0.0000004700000000, 0.0002461600000000 ] - [ -0.0000033600000000, 0.0000007200000000, 0.0002478600000000 ] - [ 0.0000071800000000, -0.0000055100000000, 0.0001754100000000 ] - [ 0.0000110500000000, -0.0000067800000000, 0.0001755400000000 ] - [ 0.0000102200000000, -0.0000058800000000, 0.0001769700000000 ] - [ 0.0000079700000000, -0.0000037100000000, 0.0001768500000000 ] - [ 0.0000072600000000, -0.0000050700000000, 0.0004256800000000 ] - [ 0.0000106400000000, -0.0000037700000000, 0.0004245200000000 ] - [ 0.0000080500000000, -0.0000079000000000, 0.0004238600000000 ] - [ 0.0000102300000000, -0.0000057400000000, 0.0004264900000000 ] - [ 0.0022128400000000, -0.0015438900000000, -0.0019206900000000 ] - [ 0.0022039300000000, 0.0015220800000000, 0.0022168000000000 ] - [ -0.0004468500000000, -0.0000091500000000, 0.0001576600000000 ] - [ 0.0000256900000000, -0.0000054800000000, 0.0001533700000000 ] - [ 0.0000071000000000, -0.0000044000000000, 0.0004507000000000 ] - [ 0.0000100400000000, -0.0000034700000000, 0.0004477900000000 ] - [ 0.0000076600000000, -0.0000084300000000, 0.0004472800000000 ] - [ 0.0000095400000000, -0.0000067000000000, 0.0004478900000000 ] - [ 0.0000082700000000, -0.0000081400000000, -0.0000347100000000 ] - [ 0.0000095100000000, -0.0000023000000000, -0.0000403800000000 ] - [ 0.0000038700000000, -0.0000061300000000, -0.0000381000000000 ] - [ 0.0000171300000000, -0.0000054200000000, -0.0000365500000000 ] - [ 0.0000089500000000, -0.0000048200000000, -0.0003398000000000 ] - [ 0.0000092600000000, -0.0000052200000000, -0.0003325600000000 ] - [ 0.0000094400000000, -0.0000062500000000, -0.0003375300000000 ] - [ 0.0000084400000000, -0.0000060700000000, -0.0003385100000000 ] - [ 0.0000041100000000, -0.0000075800000000, -0.0003995900000000 ] - [ 0.0000125400000000, -0.0000075400000000, -0.0004005100000000 ] - [ 0.0000239500000000, 0.0000026000000000, -0.0003100200000000 ] - [ 0.0000239600000000, -0.0000105800000000, -0.0004912000000000 ] - [ -0.0000792000000000, -0.0000033700000000, 0.0004179900000000 ] - [ 0.0004270000000000, -0.0000032700000000, 0.0004187600000000 ] - [ 0.0000066100000000, -0.0000579800000000, 0.0004429400000000 ] - [ 0.0000077800000000, 0.0000418100000000, 0.0003923100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000190100000000, -0.0004691800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004695500000000 ] - [ 0.0000164600000000, -0.0000095000000000, -0.0004691800000000 ] - [ -0.0000164600000000, -0.0000095000000000, -0.0004691800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009666500000000 ] - [ 0.0000000000000000, -0.0000260100000000, -0.0010412900000000 ] - [ 0.0000225200000000, 0.0000130000000000, -0.0010412900000000 ] - [ -0.0000225200000000, 0.0000130000000000, -0.0010412900000000 ] - [ -0.0113031500000000, 0.0065258800000000, 0.0096412100000000 ] - [ 0.0113031500000000, 0.0065258800000000, 0.0096412100000000 ] - [ 0.0000000000000000, -0.0130517600000000, 0.0096412100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021038700000000 ] - [ 0.0000000000000000, 0.0000035200000000, -0.0007858100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008061600000000 ] - [ 0.0000030500000000, -0.0000017600000000, -0.0007858100000000 ] - [ -0.0000030500000000, -0.0000017600000000, -0.0007858100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006481500000000 ] - [ 0.0000000000000000, 0.0005211000000000, -0.0007048600000000 ] - [ -0.0004512900000000, -0.0002605500000000, -0.0007048600000000 ] - [ 0.0004512900000000, -0.0002605500000000, -0.0007048600000000 ] - [ 0.0000000000000000, -0.0008294000000000, -0.0012946100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000415700000000 ] - [ -0.0007182800000000, 0.0004147000000000, -0.0012946100000000 ] - [ 0.0007182800000000, 0.0004147000000000, -0.0012946100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0485537800000000 ] - [ 0.0000000000000000, 0.0008127900000000, 0.0028188200000000 ] - [ -0.0007039000000000, -0.0004063900000000, 0.0028188200000000 ] - [ 0.0007039000000000, -0.0004063900000000, 0.0028188200000000 ] - [ 0.0000008900000000, -0.0000005200000000, -0.0003497100000000 ] - [ -0.0000008900000000, -0.0000005200000000, -0.0003497100000000 ] - [ 0.0000000000000000, 0.0000010300000000, -0.0003497100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003498200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004372600000000 ] - [ 0.0000000000000000, -0.0000031000000000, -0.0004394600000000 ] - [ 0.0000026900000000, 0.0000015500000000, -0.0004394600000000 ] - [ -0.0000026900000000, 0.0000015500000000, -0.0004394600000000 ] - [ 0.0000561200000000, -0.0000324000000000, -0.0004536800000000 ] - [ -0.0000561200000000, -0.0000324000000000, -0.0004536800000000 ] - [ 0.0000000000000000, 0.0000648000000000, -0.0004536800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009934500000000 ] - [ 0.0000000000000000, -0.0010691000000000, -0.0005143300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004001600000000 ] - [ -0.0009258600000000, 0.0005345500000000, -0.0005143300000000 ] - [ 0.0009258600000000, 0.0005345500000000, -0.0005143300000000 ] - [ 0.0000000000000000, -0.0000002500000000, -0.0006534800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006534100000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0006534800000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0006534800000000 ] - [ -0.0000586900000000, 0.0000338800000000, -0.0007520000000000 ] - [ 0.0000586900000000, 0.0000338800000000, -0.0007520000000000 ] - [ 0.0000000000000000, -0.0000677700000000, -0.0007520000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007270400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004038700000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0004056800000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0004056800000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0004056800000000 ] - [ 0.0000000000000000, -0.0000001800000000, -0.0003661600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003659300000000 ] - [ -0.0000001500000000, 0.0000000900000000, -0.0003661600000000 ] - [ 0.0000001500000000, 0.0000000900000000, -0.0003661600000000 ] - [ -0.0000006400000000, 0.0000003700000000, -0.0012015300000000 ] - [ 0.0000006400000000, 0.0000003700000000, -0.0012015300000000 ] - [ 0.0000000000000000, -0.0000007300000000, -0.0012015300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011978000000000 ] - [ 0.0000256000000000, -0.0000147800000000, 0.0005664000000000 ] - [ -0.0000256000000000, -0.0000147800000000, 0.0005664000000000 ] - [ 0.0000000000000000, 0.0000295600000000, 0.0005664000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020403000000000 ] - [ 0.0000000000000000, -0.0024174500000000, 0.0040330800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014480400000000 ] - [ -0.0020935700000000, 0.0012087200000000, 0.0040330800000000 ] - [ 0.0020935700000000, 0.0012087200000000, 0.0040330800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1020636600000000 ] - [ 0.0000000000000000, 0.0007696100000000, -0.0025020900000000 ] - [ -0.0006665000000000, -0.0003848000000000, -0.0025020900000000 ] - [ 0.0006665000000000, -0.0003848000000000, -0.0025020900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004445700000000 ] - [ 0.0000000000000000, -0.0001033200000000, 0.0006126800000000 ] - [ 0.0000894800000000, 0.0000516600000000, 0.0006126800000000 ] - [ -0.0000894800000000, 0.0000516600000000, 0.0006126800000000 ] - [ 0.0000000000000000, 0.0000035900000000, 0.0007272200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007790400000000 ] - [ 0.0000031100000000, -0.0000018000000000, 0.0007272200000000 ] - [ -0.0000031100000000, -0.0000018000000000, 0.0007272200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007873200000000 ] - [ 0.0000000000000000, 0.0000004400000000, 0.0007846700000000 ] - [ -0.0000003800000000, -0.0000002200000000, 0.0007846700000000 ] - [ 0.0000003800000000, -0.0000002200000000, 0.0007846700000000 ] - [ 0.0000000000000000, -0.0000010700000000, 0.0010081400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010078600000000 ] - [ -0.0000009300000000, 0.0000005400000000, 0.0010081400000000 ] - [ 0.0000009300000000, 0.0000005400000000, 0.0010081400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007172800000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0007182400000000 ] - [ -0.0000001800000000, -0.0000001000000000, 0.0007182400000000 ] - [ 0.0000001800000000, -0.0000001000000000, 0.0007182400000000 ] - [ -0.0000005900000000, 0.0000003400000000, 0.0006354200000000 ] - [ 0.0000005900000000, 0.0000003400000000, 0.0006354200000000 ] - [ 0.0000000000000000, -0.0000006800000000, 0.0006354200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006356300000000 ] - [ 0.0000000000000000, -0.0000038000000000, 0.0008898300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008808100000000 ] - [ -0.0000032900000000, 0.0000019000000000, 0.0008898300000000 ] - [ 0.0000032900000000, 0.0000019000000000, 0.0008898300000000 ] - [ -0.0039880100000000, 0.0023024800000000, 0.0043315200000000 ] - [ 0.0039880100000000, 0.0023024800000000, 0.0043315200000000 ] - [ 0.0000000000000000, -0.0046049600000000, 0.0043315200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010813700000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0009132500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009127600000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0009132500000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0009132500000000 ] - [ 0.0000091600000000, -0.0000052900000000, 0.0004117100000000 ] - [ -0.0000091600000000, -0.0000052900000000, 0.0004117100000000 ] - [ 0.0000000000000000, 0.0000105800000000, 0.0004117100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004648300000000 ] - [ -0.0000017800000000, 0.0000010300000000, 0.0001385100000000 ] - [ 0.0000017800000000, 0.0000010300000000, 0.0001385100000000 ] - [ 0.0000000000000000, -0.0000020600000000, 0.0001385100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001297900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000672700000000 ] - [ 0.0000000000000000, -0.0000540300000000, 0.0001044800000000 ] - [ 0.0000467900000000, 0.0000270100000000, 0.0001044800000000 ] - [ -0.0000467900000000, 0.0000270100000000, 0.0001044800000000 ] - [ 0.0000000000000000, 0.0001478200000000, 0.0005277200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019927300000000 ] - [ 0.0001280200000000, -0.0000739100000000, 0.0005277200000000 ] - [ -0.0001280200000000, -0.0000739100000000, 0.0005277200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000190400000000, 0.0004576700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004582200000000 ] - [ -0.0000164900000000, 0.0000095200000000, 0.0004576700000000 ] - [ 0.0000164900000000, 0.0000095200000000, 0.0004576700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001487900000000 ] - [ 0.0000000000000000, 0.0000260100000000, -0.0000754600000000 ] - [ -0.0000225300000000, -0.0000130100000000, -0.0000754600000000 ] - [ 0.0000225300000000, -0.0000130100000000, -0.0000754600000000 ] - [ 0.0114526600000000, -0.0066122000000000, -0.0101758500000000 ] - [ -0.0114526600000000, -0.0066122000000000, -0.0101758500000000 ] - [ 0.0000000000000000, 0.0132244000000000, -0.0101758500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027791700000000 ] - [ 0.0000000000000000, -0.0000036800000000, 0.0001432800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001634200000000 ] - [ -0.0000031900000000, 0.0000018400000000, 0.0001432800000000 ] - [ 0.0000031900000000, 0.0000018400000000, 0.0001432800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002156700000000 ] - [ 0.0000000000000000, -0.0005242400000000, 0.0002747700000000 ] - [ 0.0004540000000000, 0.0002621200000000, 0.0002747700000000 ] - [ -0.0004540000000000, 0.0002621200000000, 0.0002747700000000 ] - [ 0.0000000000000000, 0.0008228800000000, 0.0002847300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010504400000000 ] - [ 0.0007126300000000, -0.0004114400000000, 0.0002847300000000 ] - [ -0.0007126300000000, -0.0004114400000000, 0.0002847300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0455247300000000 ] - [ 0.0000000000000000, -0.0008150300000000, -0.0023546100000000 ] - [ 0.0007058400000000, 0.0004075200000000, -0.0023546100000000 ] - [ -0.0007058400000000, 0.0004075200000000, -0.0023546100000000 ] - [ -0.0000009600000000, 0.0000005600000000, 0.0005772900000000 ] - [ 0.0000009600000000, 0.0000005600000000, 0.0005772900000000 ] - [ 0.0000000000000000, -0.0000011100000000, 0.0005772900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005773900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004853100000000 ] - [ 0.0000000000000000, 0.0000033500000000, 0.0004878500000000 ] - [ -0.0000029000000000, -0.0000016700000000, 0.0004878500000000 ] - [ 0.0000029000000000, -0.0000016700000000, 0.0004878500000000 ] - [ -0.0000561400000000, 0.0000324100000000, 0.0002150900000000 ] - [ 0.0000561400000000, 0.0000324100000000, 0.0002150900000000 ] - [ 0.0000000000000000, -0.0000648200000000, 0.0002150900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007524300000000 ] - [ 0.0000000000000000, 0.0010731900000000, 0.0002361700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006853900000000 ] - [ 0.0009294100000000, -0.0005366000000000, 0.0002361700000000 ] - [ -0.0009294100000000, -0.0005366000000000, 0.0002361700000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0002878800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002880700000000 ] - [ 0.0000002000000000, -0.0000001100000000, 0.0002878800000000 ] - [ -0.0000002000000000, -0.0000001100000000, 0.0002878800000000 ] - [ 0.0000590300000000, -0.0000340800000000, 0.0001890000000000 ] - [ -0.0000590300000000, -0.0000340800000000, 0.0001890000000000 ] - [ 0.0000000000000000, 0.0000681600000000, 0.0001890000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001637500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005216500000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0005230900000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0005230900000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0005230900000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0005627800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005626500000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0005627800000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0005627800000000 ] - [ 0.0000005800000000, -0.0000003400000000, -0.0002697900000000 ] - [ -0.0000005800000000, -0.0000003400000000, -0.0002697900000000 ] - [ 0.0000000000000000, 0.0000006700000000, -0.0002697900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002736600000000 ] - [ -0.0000277700000000, 0.0000160300000000, 0.0003464100000000 ] - [ 0.0000277700000000, 0.0000160300000000, 0.0003464100000000 ] - [ 0.0000000000000000, -0.0000320700000000, 0.0003464100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011208700000000 ] - [ 0.0000000000000000, 0.0023660900000000, -0.0043782100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010299200000000 ] - [ 0.0020490900000000, -0.0011830500000000, -0.0043782100000000 ] - [ -0.0020490900000000, -0.0011830500000000, -0.0043782100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0996529400000000 ] - [ 0.0000000000000000, -0.0007668300000000, 0.0030541000000000 ] - [ 0.0006641000000000, 0.0003834200000000, 0.0030541000000000 ] - [ -0.0006641000000000, 0.0003834200000000, 0.0030541000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002262200000000 ] - [ 0.0000000000000000, 0.0001052900000000, -0.0003981400000000 ] - [ -0.0000911900000000, -0.0000526500000000, -0.0003981400000000 ] - [ 0.0000911900000000, -0.0000526500000000, -0.0003981400000000 ] - [ 0.0000000000000000, -0.0000048300000000, -0.0001693600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002217000000000 ] - [ -0.0000041800000000, 0.0000024200000000, -0.0001693600000000 ] - [ 0.0000041800000000, 0.0000024200000000, -0.0001693600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001410800000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0001396500000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0001396500000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0001396500000000 ] - [ 0.0000000000000000, 0.0000002800000000, 0.0000762300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000766100000000 ] - [ 0.0000002400000000, -0.0000001400000000, 0.0000762300000000 ] - [ -0.0000002400000000, -0.0000001400000000, 0.0000762300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002207700000000 ] - [ 0.0000000000000000, -0.0000003300000000, -0.0002204900000000 ] - [ 0.0000002800000000, 0.0000001600000000, -0.0002204900000000 ] - [ -0.0000002800000000, 0.0000001600000000, -0.0002204900000000 ] - [ -0.0000008300000000, 0.0000004800000000, -0.0002874000000000 ] - [ 0.0000008300000000, 0.0000004800000000, -0.0002874000000000 ] - [ 0.0000000000000000, -0.0000009600000000, -0.0002874000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002866700000000 ] - [ 0.0000000000000000, 0.0000041900000000, -0.0000389200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000306700000000 ] - [ 0.0000036300000000, -0.0000020900000000, -0.0000389200000000 ] - [ -0.0000036300000000, -0.0000020900000000, -0.0000389200000000 ] - [ 0.0040274800000000, -0.0023252700000000, -0.0040821300000000 ] - [ -0.0040274800000000, -0.0023252700000000, -0.0040821300000000 ] - [ 0.0000000000000000, 0.0046505400000000, -0.0040821300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013931200000000 ] - [ 0.0000000000000000, -0.0000008300000000, -0.0000174100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000189900000000 ] - [ -0.0000007200000000, 0.0000004100000000, -0.0000174100000000 ] - [ 0.0000007200000000, 0.0000004100000000, -0.0000174100000000 ] - [ -0.0000099700000000, 0.0000057600000000, -0.0004873900000000 ] - [ 0.0000099700000000, 0.0000057600000000, -0.0004873900000000 ] - [ 0.0000000000000000, -0.0000115200000000, -0.0004873900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005393900000000 ] - [ 0.0000016800000000, -0.0000009700000000, -0.0008092400000000 ] - [ -0.0000016800000000, -0.0000009700000000, -0.0008092400000000 ] - [ 0.0000000000000000, 0.0000019400000000, -0.0008092400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007999900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007377900000000 ] - [ 0.0000000000000000, 0.0000520100000000, -0.0009071800000000 ] - [ -0.0000450400000000, -0.0000260000000000, -0.0009071800000000 ] - [ 0.0000450400000000, -0.0000260000000000, -0.0009071800000000 ] - [ 0.0000000000000000, -0.0001462600000000, 0.0003064300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011694400000000 ] - [ -0.0001266700000000, 0.0000731300000000, 0.0003064300000000 ] - [ 0.0001266700000000, 0.0000731300000000, 0.0003064300000000 ]- atom: 77 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006814800000000, 0.0000046700000000, -0.0000050500000000 ] - [ -0.0015576900000000, 0.0000008300000000, -0.0000086900000000 ] - [ -0.0000144800000000, 0.0004135000000000, -0.0002281600000000 ] - [ -0.0000195800000000, -0.0003928600000000, 0.0002176100000000 ] - [ -0.0000099600000000, 0.0000105800000000, -0.0005477500000000 ] - [ -0.0000129000000000, 0.0000082800000000, -0.0005483100000000 ] - [ -0.0000096000000000, 0.0000059600000000, -0.0005477800000000 ] - [ -0.0000135400000000, 0.0000027400000000, -0.0005432100000000 ] - [ -0.0000147700000000, -0.0000281900000000, -0.0004031400000000 ] - [ -0.0000134600000000, 0.0000485900000000, -0.0002650600000000 ] - [ -0.0000814700000000, 0.0000033800000000, -0.0003335200000000 ] - [ 0.0001049200000000, 0.0000046500000000, -0.0003315500000000 ] - [ -0.0000108000000000, 0.0000065500000000, -0.0003207800000000 ] - [ -0.0000114500000000, 0.0000047300000000, -0.0003220600000000 ] - [ -0.0000095000000000, 0.0000095000000000, -0.0003198900000000 ] - [ -0.0000136100000000, 0.0000096200000000, -0.0003203900000000 ] - [ 0.0029675700000000, -0.0000168000000000, -0.0003133700000000 ] - [ -0.0012002500000000, 0.0000120100000000, -0.0002275600000000 ] - [ 0.0000094100000000, 0.0007057500000000, -0.0002956800000000 ] - [ 0.0000169400000000, -0.0006954600000000, -0.0001417600000000 ] - [ -0.0000134400000000, 0.0000016700000000, -0.0005019600000000 ] - [ -0.0000080900000000, 0.0000004400000000, -0.0005009900000000 ] - [ -0.0000102700000000, 0.0000116500000000, -0.0005024100000000 ] - [ -0.0000129700000000, 0.0000146900000000, -0.0004952100000000 ] - [ -0.0000172400000000, 0.0000045600000000, 0.0002277900000000 ] - [ -0.0000063600000000, 0.0000067400000000, 0.0002245300000000 ] - [ -0.0000115200000000, 0.0000068800000000, 0.0001962300000000 ] - [ -0.0000075200000000, 0.0000097800000000, 0.0002639700000000 ] - [ -0.0000137400000000, 0.0000256900000000, 0.0001052700000000 ] - [ -0.0000093000000000, -0.0000071300000000, 0.0001120800000000 ] - [ 0.0000167200000000, 0.0000039100000000, 0.0001080200000000 ] - [ -0.0000457100000000, 0.0000063700000000, 0.0001090800000000 ] - [ 0.0000270700000000, 0.0000078100000000, 0.0000124000000000 ] - [ -0.0000479400000000, 0.0000043500000000, 0.0000166400000000 ] - [ -0.0000383500000000, 0.0000119200000000, 0.0000626100000000 ] - [ -0.0000427900000000, 0.0000033800000000, -0.0000256900000000 ] - [ -0.0000089700000000, 0.0000076100000000, -0.0001270400000000 ] - [ -0.0000150000000000, 0.0000065200000000, -0.0001241200000000 ] - [ -0.0000111000000000, 0.0000094100000000, -0.0001307700000000 ] - [ -0.0000127600000000, 0.0000056800000000, -0.0001266100000000 ] - [ -0.0000091500000000, 0.0000074800000000, -0.0001368600000000 ] - [ -0.0000979600000000, 0.0000055400000000, -0.0001333100000000 ] - [ 0.0002656600000000, -0.0001492200000000, 0.0009366000000000 ] - [ 0.0002625400000000, 0.0001660000000000, -0.0012102000000000 ] - [ 0.0000182200000000, -0.0000071500000000, -0.0001733700000000 ] - [ 0.0000201500000000, -0.0000061000000000, -0.0001684500000000 ] - [ 0.0000170500000000, -0.0000142400000000, -0.0001714300000000 ] - [ 0.0000203100000000, -0.0000138700000000, -0.0001684000000000 ] - [ 0.0304199300000000, -0.0167686100000000, -0.0133212800000000 ] - [ 0.0291946000000000, 0.0158586600000000, 0.0121088700000000 ] - [ 0.0015577900000000, -0.0000916500000000, -0.0002760000000000 ] - [ -0.0004855000000000, 0.0000027200000000, -0.0002825800000000 ] - [ -0.0000155400000000, 0.0000091200000000, 0.0000403800000000 ] - [ -0.0000071800000000, 0.0000063900000000, 0.0000415900000000 ] - [ -0.0000066000000000, 0.0000040300000000, 0.0000492600000000 ] - [ -0.0000143200000000, 0.0000089700000000, 0.0000436100000000 ] - [ -0.0000148100000000, 0.0000065500000000, 0.0001084800000000 ] - [ -0.0000092200000000, 0.0000039100000000, 0.0001061000000000 ] - [ -0.0000102500000000, 0.0000052500000000, 0.0001037400000000 ] - [ -0.0000128500000000, 0.0000080000000000, 0.0001091300000000 ] - [ 0.0000169700000000, -0.0000107400000000, -0.0007264700000000 ] - [ 0.0000191600000000, -0.0000101100000000, -0.0007266400000000 ] - [ 0.0000164600000000, -0.0000111900000000, -0.0007297900000000 ] - [ 0.0000207400000000, -0.0000106300000000, -0.0007293900000000 ] - [ -0.0000061000000000, 0.0000049700000000, 0.0004661300000000 ] - [ 0.0000238000000000, 0.0000149800000000, 0.0004784000000000 ] - [ 0.0000008000000000, -0.0000297300000000, 0.0004552500000000 ] - [ 0.0000173900000000, -0.0000122800000000, 0.0004468300000000 ] - [ 0.0000132200000000, -0.0000068500000000, -0.0002080700000000 ] - [ 0.0000081700000000, -0.0000030900000000, -0.0002270800000000 ] - [ 0.0000057500000000, -0.0000040200000000, -0.0001855200000000 ] - [ 0.0000120900000000, -0.0000082800000000, -0.0002120200000000 ] - [ 0.0000095300000000, -0.0000012600000000, 0.0002667800000000 ] - [ 0.0000066600000000, -0.0000176400000000, 0.0002774600000000 ] - [ 0.0000379100000000, 0.0000076300000000, 0.0003690000000000 ] - [ 0.0000106700000000, -0.0000120700000000, 0.0001791600000000 ] - [ -0.0962003800000000, 0.0010427100000000, 0.0008464500000000 ] - [ 0.0166155800000000, 0.0000017200000000, 0.0001075000000000 ] - [ 0.0044168500000000, -0.0070491100000000, -0.0005603600000000 ] - [ 0.0044180300000000, 0.0070349800000000, 0.0007490200000000 ] - [ 0.0000016900000000, -0.0000002600000000, 0.0002916800000000 ] - [ 0.0000163300000000, -0.0000049900000000, 0.0002913400000000 ] - [ 0.0000130900000000, -0.0000131000000000, 0.0002971300000000 ] - [ 0.0000052200000000, -0.0000032700000000, 0.0002949200000000 ] - [ 0.0000112500000000, -0.0000000300000000, 0.0003284500000000 ] - [ 0.0000056700000000, 0.0000035200000000, 0.0003392400000000 ] - [ 0.0000211500000000, -0.0000026600000000, 0.0003652200000000 ] - [ 0.0000273500000000, -0.0000241200000000, 0.0002861400000000 ] - [ -0.0000030600000000, 0.0000270500000000, 0.0005769300000000 ] - [ -0.0000010300000000, 0.0000154900000000, 0.0005999000000000 ] - [ 0.0000073100000000, -0.0000193100000000, 0.0006106500000000 ] - [ -0.0000117200000000, -0.0000190600000000, 0.0006071600000000 ] - [ -0.0000034900000000, 0.0000276700000000, 0.0002121300000000 ] - [ -0.0000000100000000, 0.0000014600000000, 0.0002230400000000 ] - [ 0.0000212700000000, -0.0000132300000000, 0.0001788100000000 ] - [ -0.0000250600000000, -0.0000106400000000, 0.0002058800000000 ] - [ -0.0000097600000000, -0.0000106200000000, 0.0001856400000000 ] - [ 0.0000283500000000, -0.0000154600000000, 0.0001745100000000 ] - [ 0.0000131200000000, -0.0000085100000000, 0.0001927800000000 ] - [ 0.0000078300000000, 0.0000129200000000, 0.0001883400000000 ] - [ -0.0000911000000000, -0.0000055600000000, 0.0004228400000000 ] - [ 0.0004385600000000, 0.0000046700000000, 0.0004148900000000 ] - [ -0.0000016200000000, -0.0000679500000000, 0.0004465200000000 ] - [ 0.0000164700000000, 0.0000455900000000, 0.0003928000000000 ] - [ 0.0000122200000000, -0.0000583300000000, 0.0002846400000000 ] - [ 0.0000021000000000, 0.0000398000000000, 0.0000239900000000 ] - [ -0.0000781500000000, 0.0000011000000000, 0.0001586300000000 ] - [ 0.0004255900000000, -0.0000045200000000, 0.0001417200000000 ] - [ -0.0000104900000000, 0.0000113800000000, 0.0004511600000000 ] - [ 0.0000268100000000, 0.0000284400000000, 0.0004208200000000 ] - [ -0.0000067900000000, -0.0000428600000000, 0.0004143700000000 ] - [ 0.0000247800000000, -0.0000208800000000, 0.0004215000000000 ] - [ 0.0022067900000000, -0.0015406500000000, -0.0021208000000000 ] - [ 0.0022090400000000, 0.0015220800000000, 0.0020246900000000 ] - [ -0.0004441500000000, -0.0000133400000000, -0.0000406800000000 ] - [ 0.0000229000000000, -0.0000040800000000, -0.0000366700000000 ] - [ 0.0000075400000000, 0.0000015500000000, -0.0003351600000000 ] - [ 0.0000094600000000, 0.0000010900000000, -0.0003338200000000 ] - [ 0.0000094000000000, -0.0000129200000000, -0.0003514500000000 ] - [ 0.0000083100000000, -0.0000114600000000, -0.0003605500000000 ] - [ 0.0000000200000000, -0.0000196100000000, -0.0004036700000000 ] - [ 0.0000183300000000, -0.0000221500000000, -0.0004087100000000 ] - [ 0.0000114600000000, 0.0000037700000000, -0.0004076100000000 ] - [ 0.0000069600000000, 0.0000143900000000, -0.0004032200000000 ] - [ -0.0004342800000000, 0.0000002500000000, 0.0004175800000000 ] - [ 0.0000137300000000, 0.0000025000000000, 0.0004276100000000 ] - [ 0.0022063100000000, -0.0015341300000000, -0.0035891000000000 ] - [ 0.0022101300000000, 0.0015171900000000, 0.0044375800000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0010692200000000, -0.0003829700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005313000000000 ] - [ -0.0009259700000000, 0.0005346100000000, -0.0003829700000000 ] - [ 0.0009259700000000, 0.0005346100000000, -0.0003829700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010220200000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0010230500000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0010230500000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0010230500000000 ] - [ 0.0000559700000000, -0.0000323100000000, -0.0006661000000000 ] - [ -0.0000559700000000, -0.0000323100000000, -0.0006661000000000 ] - [ 0.0000000000000000, 0.0000646200000000, -0.0006661000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012059400000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0007920000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007919400000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0007920000000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0007920000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0480986000000000 ] - [ 0.0000000000000000, 0.0008126700000000, 0.0023724100000000 ] - [ -0.0007037900000000, -0.0004063300000000, 0.0023724100000000 ] - [ 0.0007037900000000, -0.0004063300000000, 0.0023724100000000 ] - [ 0.0000000000000000, 0.0000037600000000, -0.0009635300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009840600000000 ] - [ 0.0000032500000000, -0.0000018800000000, -0.0009635300000000 ] - [ -0.0000032500000000, -0.0000018800000000, -0.0009635300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001768800000000 ] - [ 0.0000000000000000, -0.0000262600000000, -0.0002513000000000 ] - [ 0.0000227500000000, 0.0000131300000000, -0.0002513000000000 ] - [ -0.0000227500000000, 0.0000131300000000, -0.0002513000000000 ] - [ -0.0000587900000000, 0.0000339400000000, -0.0003566400000000 ] - [ 0.0000587900000000, 0.0000339400000000, -0.0003566400000000 ] - [ 0.0000000000000000, -0.0000678800000000, -0.0003566400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003318100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004088000000000 ] - [ 0.0000000000000000, 0.0005210200000000, -0.0004652600000000 ] - [ -0.0004512200000000, -0.0002605100000000, -0.0004652600000000 ] - [ 0.0004512200000000, -0.0002605100000000, -0.0004652600000000 ] - [ -0.0000009200000000, 0.0000005300000000, -0.0005835000000000 ] - [ 0.0000009200000000, 0.0000005300000000, -0.0005835000000000 ] - [ 0.0000000000000000, -0.0000010700000000, -0.0005835000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005799100000000 ] - [ 0.0000000000000000, -0.0008293900000000, -0.0009261900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004100900000000 ] - [ -0.0007182700000000, 0.0004146900000000, -0.0009261900000000 ] - [ 0.0007182700000000, 0.0004146900000000, -0.0009261900000000 ] - [ 0.0000000000000000, -0.0000010800000000, -0.0006542300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006535900000000 ] - [ -0.0000009300000000, 0.0000005400000000, -0.0006542300000000 ] - [ 0.0000009300000000, 0.0000005400000000, -0.0006542300000000 ] - [ -0.0113021700000000, 0.0065253100000000, 0.0096933000000000 ] - [ 0.0113021700000000, 0.0065253100000000, 0.0096933000000000 ] - [ 0.0000000000000000, -0.0130506200000000, 0.0096933000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021549300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004024300000000 ] - [ 0.0000000000000000, -0.0000032100000000, -0.0004044900000000 ] - [ 0.0000027800000000, 0.0000016000000000, -0.0004044900000000 ] - [ -0.0000027800000000, 0.0000016000000000, -0.0004044900000000 ] - [ 0.0000000000000000, 0.0000188900000000, -0.0003661500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003666200000000 ] - [ 0.0000163600000000, -0.0000094500000000, -0.0003661500000000 ] - [ -0.0000163600000000, -0.0000094500000000, -0.0003661500000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0012002200000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0012002200000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0012002200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012000100000000 ] - [ -0.0000017200000000, 0.0000009900000000, 0.0009229000000000 ] - [ 0.0000017200000000, 0.0000009900000000, 0.0009229000000000 ] - [ 0.0000000000000000, -0.0000019900000000, 0.0009229000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009140900000000 ] - [ 0.0000000000000000, 0.0000043600000000, 0.0002402200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002926300000000 ] - [ 0.0000037800000000, -0.0000021800000000, 0.0002402200000000 ] - [ -0.0000037800000000, -0.0000021800000000, 0.0002402200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006106800000000 ] - [ 0.0000000000000000, -0.0000531400000000, 0.0007814900000000 ] - [ 0.0000460200000000, 0.0000265700000000, 0.0007814900000000 ] - [ -0.0000460200000000, 0.0000265700000000, 0.0007814900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1022332600000000 ] - [ 0.0000000000000000, 0.0007703900000000, -0.0026717700000000 ] - [ -0.0006671800000000, -0.0003852000000000, -0.0026717700000000 ] - [ 0.0006671800000000, -0.0003852000000000, -0.0026717700000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0007351100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007344700000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0007351100000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0007351100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006580400000000 ] - [ 0.0000000000000000, -0.0001044500000000, 0.0008279300000000 ] - [ 0.0000904500000000, 0.0000522200000000, 0.0008279300000000 ] - [ -0.0000904500000000, 0.0000522200000000, 0.0008279300000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0010067800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010062800000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0010067800000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0010067800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007215100000000 ] - [ 0.0000000000000000, 0.0000007300000000, 0.0007189100000000 ] - [ -0.0000006400000000, -0.0000003700000000, 0.0007189100000000 ] - [ 0.0000006400000000, -0.0000003700000000, 0.0007189100000000 ] - [ 0.0000094600000000, -0.0000054600000000, 0.0006244900000000 ] - [ -0.0000094600000000, -0.0000054600000000, 0.0006244900000000 ] - [ 0.0000000000000000, 0.0000109300000000, 0.0006244900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006765400000000 ] - [ 0.0000000000000000, 0.0001467400000000, 0.0005363000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020013000000000 ] - [ 0.0001270800000000, -0.0000733700000000, 0.0005363000000000 ] - [ -0.0001270800000000, -0.0000733700000000, 0.0005363000000000 ] - [ 0.0000262300000000, -0.0000151400000000, 0.0002665200000000 ] - [ -0.0000262300000000, -0.0000151400000000, 0.0002665200000000 ] - [ 0.0000000000000000, 0.0000302900000000, 0.0002665200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017418800000000 ] - [ 0.0000000000000000, -0.0000038800000000, 0.0009225900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009139000000000 ] - [ -0.0000033600000000, 0.0000019400000000, 0.0009225900000000 ] - [ 0.0000033600000000, 0.0000019400000000, 0.0009225900000000 ] - [ -0.0039875700000000, 0.0023022300000000, 0.0041370500000000 ] - [ 0.0039875700000000, 0.0023022300000000, 0.0041370500000000 ] - [ 0.0000000000000000, -0.0046044500000000, 0.0041370500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012740800000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0001324900000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0001324900000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0001324900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001324200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000651400000000 ] - [ 0.0000000000000000, 0.0000003600000000, 0.0000629900000000 ] - [ -0.0000003100000000, -0.0000001800000000, 0.0000629900000000 ] - [ 0.0000003100000000, -0.0000001800000000, 0.0000629900000000 ] - [ 0.0000000000000000, -0.0024183400000000, 0.0046565200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008243000000000 ] - [ -0.0020943400000000, 0.0012091700000000, 0.0046565200000000 ] - [ 0.0020943400000000, 0.0012091700000000, 0.0046565200000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0010730800000000, 0.0003682000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005534900000000 ] - [ 0.0009293100000000, -0.0005365400000000, 0.0003682000000000 ] - [ -0.0009293100000000, -0.0005365400000000, 0.0003682000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000989300000000 ] - [ 0.0000000000000000, -0.0000006100000000, -0.0000977100000000 ] - [ 0.0000005300000000, 0.0000003100000000, -0.0000977100000000 ] - [ -0.0000005300000000, 0.0000003100000000, -0.0000977100000000 ] - [ -0.0000557400000000, 0.0000321800000000, 0.0000030300000000 ] - [ 0.0000557400000000, 0.0000321800000000, 0.0000030300000000 ] - [ 0.0000000000000000, -0.0000643700000000, 0.0000030300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005405000000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0001455500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001454300000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0001455500000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0001455500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0459638300000000 ] - [ 0.0000000000000000, -0.0008148200000000, -0.0028009600000000 ] - [ 0.0007056500000000, 0.0004074100000000, -0.0028009600000000 ] - [ -0.0007056500000000, 0.0004074100000000, -0.0028009600000000 ] - [ 0.0000000000000000, -0.0000037500000000, -0.0000474200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000272100000000 ] - [ -0.0000032500000000, 0.0000018800000000, -0.0000474200000000 ] - [ 0.0000032500000000, 0.0000018800000000, -0.0000474200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006415100000000 ] - [ 0.0000000000000000, 0.0000255400000000, 0.0007151400000000 ] - [ -0.0000221200000000, -0.0000127700000000, 0.0007151400000000 ] - [ 0.0000221200000000, -0.0000127700000000, 0.0007151400000000 ] - [ 0.0000587900000000, -0.0000339500000000, 0.0005865200000000 ] - [ -0.0000587900000000, -0.0000339500000000, 0.0005865200000000 ] - [ 0.0000000000000000, 0.0000678900000000, 0.0005865200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005608500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004566500000000 ] - [ 0.0000000000000000, -0.0005242800000000, 0.0005153600000000 ] - [ 0.0004540400000000, 0.0002621400000000, 0.0005153600000000 ] - [ -0.0004540400000000, 0.0002621400000000, 0.0005153600000000 ] - [ 0.0000008200000000, -0.0000004800000000, 0.0003444400000000 ] - [ -0.0000008200000000, -0.0000004800000000, 0.0003444400000000 ] - [ 0.0000000000000000, 0.0000009500000000, 0.0003444400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003409400000000 ] - [ 0.0000000000000000, 0.0008230300000000, 0.0006529200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006816500000000 ] - [ 0.0007127700000000, -0.0004115200000000, 0.0006529200000000 ] - [ -0.0007127700000000, -0.0004115200000000, 0.0006529200000000 ] - [ 0.0000000000000000, 0.0000008700000000, 0.0002866600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002855300000000 ] - [ 0.0000007500000000, -0.0000004300000000, 0.0002866600000000 ] - [ -0.0000007500000000, -0.0000004300000000, 0.0002866600000000 ] - [ 0.0114516000000000, -0.0066115900000000, -0.0101262600000000 ] - [ -0.0114516000000000, -0.0066115900000000, -0.0101262600000000 ] - [ 0.0000000000000000, 0.0132231700000000, -0.0101262600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027291900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005231000000000 ] - [ 0.0000000000000000, 0.0000037700000000, 0.0005250800000000 ] - [ -0.0000032600000000, -0.0000018800000000, 0.0005250800000000 ] - [ 0.0000032600000000, -0.0000018800000000, 0.0005250800000000 ] - [ 0.0000000000000000, -0.0000192900000000, 0.0005650400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005653300000000 ] - [ -0.0000167100000000, 0.0000096500000000, 0.0005650400000000 ] - [ 0.0000167100000000, 0.0000096500000000, 0.0005650400000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0002727500000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0002727500000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0002727500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002725800000000 ] - [ -0.0000003800000000, 0.0000002200000000, -0.0000072500000000 ] - [ 0.0000003800000000, 0.0000002200000000, -0.0000072500000000 ] - [ 0.0000000000000000, -0.0000004400000000, -0.0000072500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000021800000000 ] - [ 0.0000000000000000, -0.0000056600000000, -0.0006543900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007092700000000 ] - [ -0.0000049000000000, 0.0000028300000000, -0.0006543900000000 ] - [ 0.0000049000000000, 0.0000028300000000, -0.0006543900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000606800000000 ] - [ 0.0000000000000000, 0.0000497300000000, -0.0002278100000000 ] - [ -0.0000430700000000, -0.0000248700000000, -0.0002278100000000 ] - [ 0.0000430700000000, -0.0000248700000000, -0.0002278100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0994784800000000 ] - [ 0.0000000000000000, -0.0007643500000000, 0.0028843600000000 ] - [ 0.0006619500000000, 0.0003821800000000, 0.0028843600000000 ] - [ -0.0006619500000000, 0.0003821800000000, 0.0028843600000000 ] - [ 0.0000000000000000, -0.0000014100000000, -0.0001785400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001789500000000 ] - [ -0.0000012200000000, 0.0000007100000000, -0.0001785400000000 ] - [ 0.0000012200000000, 0.0000007100000000, -0.0001785400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000103300000000 ] - [ 0.0000000000000000, 0.0001066300000000, -0.0001827400000000 ] - [ -0.0000923400000000, -0.0000533100000000, -0.0001827400000000 ] - [ 0.0000923400000000, -0.0000533100000000, -0.0001827400000000 ] - [ 0.0000000000000000, -0.0000011500000000, 0.0000788100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000797900000000 ] - [ -0.0000010000000000, 0.0000005800000000, 0.0000788100000000 ] - [ 0.0000010000000000, 0.0000005800000000, 0.0000788100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002265100000000 ] - [ 0.0000000000000000, -0.0000012900000000, -0.0002225900000000 ] - [ 0.0000011100000000, 0.0000006400000000, -0.0002225900000000 ] - [ -0.0000011100000000, 0.0000006400000000, -0.0002225900000000 ] - [ -0.0000118800000000, 0.0000068600000000, -0.0002756500000000 ] - [ 0.0000118800000000, 0.0000068600000000, -0.0002756500000000 ] - [ 0.0000000000000000, -0.0000137200000000, -0.0002756500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003267300000000 ] - [ 0.0000000000000000, -0.0001464600000000, 0.0003179700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011585500000000 ] - [ -0.0001268400000000, 0.0000732300000000, 0.0003179700000000 ] - [ 0.0001268400000000, 0.0000732300000000, 0.0003179700000000 ] - [ -0.0000265900000000, 0.0000153500000000, 0.0000425400000000 ] - [ 0.0000265900000000, 0.0000153500000000, 0.0000425400000000 ] - [ 0.0000000000000000, -0.0000307100000000, 0.0000425400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014272600000000 ] - [ 0.0000000000000000, 0.0000018000000000, -0.0000230500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000180300000000 ] - [ 0.0000015600000000, -0.0000009000000000, -0.0000230500000000 ] - [ -0.0000015600000000, -0.0000009000000000, -0.0000230500000000 ] - [ 0.0040265900000000, -0.0023247500000000, -0.0042737600000000 ] - [ -0.0040265900000000, -0.0023247500000000, -0.0042737600000000 ] - [ 0.0000000000000000, 0.0046495000000000, -0.0042737600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012044200000000 ] - [ -0.0000002300000000, 0.0000001300000000, -0.0008056200000000 ] - [ 0.0000002300000000, 0.0000001300000000, -0.0008056200000000 ] - [ 0.0000000000000000, -0.0000002700000000, -0.0008056200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008048300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008684800000000 ] - [ 0.0000000000000000, -0.0000027700000000, -0.0008637700000000 ] - [ 0.0000024000000000, 0.0000013800000000, -0.0008637700000000 ] - [ -0.0000024000000000, 0.0000013800000000, -0.0008637700000000 ] - [ 0.0000000000000000, 0.0023665800000000, -0.0037567900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016525100000000 ] - [ 0.0020495200000000, -0.0011832900000000, -0.0037567900000000 ] - [ -0.0020495200000000, -0.0011832900000000, -0.0037567900000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000119700000000, 0.0000057900000000, -0.0000011400000000 ] - [ -0.0000102200000000, 0.0000065500000000, -0.0000021000000000 ] - [ -0.0000121200000000, 0.0000066100000000, -0.0000007600000000 ] - [ -0.0000108200000000, 0.0000076100000000, -0.0000029500000000 ] - [ 0.0015521000000000, -0.0000926800000000, -0.0005534400000000 ] - [ -0.0004851900000000, 0.0000004300000000, -0.0005603500000000 ] - [ 0.0304366100000000, -0.0167792800000000, -0.0136041400000000 ] - [ 0.0292081800000000, 0.0158712900000000, 0.0118362300000000 ] - [ -0.0000114700000000, 0.0000089700000000, -0.0003340400000000 ] - [ -0.0000125900000000, 0.0000062700000000, -0.0003360100000000 ] - [ -0.0000094100000000, 0.0000068800000000, -0.0003352000000000 ] - [ -0.0000143000000000, 0.0000064400000000, -0.0003340000000000 ] - [ 0.0029463300000000, -0.0000171500000000, -0.0004150800000000 ] - [ -0.0012073700000000, 0.0000069200000000, -0.0003267900000000 ] - [ 0.0000126300000000, 0.0007141900000000, -0.0003881400000000 ] - [ 0.0000139700000000, -0.0006951900000000, -0.0002503100000000 ] - [ -0.0000122900000000, 0.0000068600000000, -0.0002164500000000 ] - [ -0.0000103100000000, 0.0000078900000000, -0.0002166900000000 ] - [ -0.0000122200000000, 0.0000057700000000, -0.0002168100000000 ] - [ -0.0000106200000000, 0.0000069600000000, -0.0002169000000000 ] - [ 0.0000231200000000, 0.0000071300000000, -0.0005029400000000 ] - [ -0.0000444300000000, 0.0000067800000000, -0.0005027600000000 ] - [ -0.0000409500000000, 0.0000095300000000, -0.0004607800000000 ] - [ -0.0000413100000000, 0.0000054700000000, -0.0005451200000000 ] - [ 0.0000137100000000, 0.0000077500000000, 0.0002321100000000 ] - [ -0.0000425100000000, 0.0000076300000000, 0.0002321300000000 ] - [ -0.0000113300000000, 0.0000208600000000, 0.0002288900000000 ] - [ -0.0000116000000000, -0.0000084100000000, 0.0002359700000000 ] - [ -0.0000120500000000, 0.0000083400000000, 0.0001136300000000 ] - [ -0.0000109200000000, 0.0000067800000000, 0.0001171600000000 ] - [ -0.0000099700000000, 0.0000064000000000, 0.0001147100000000 ] - [ -0.0000125600000000, 0.0000071300000000, 0.0001145000000000 ] - [ -0.0000100700000000, 0.0000077900000000, 0.0000250100000000 ] - [ -0.0000121600000000, 0.0000073600000000, 0.0000254200000000 ] - [ -0.0000108900000000, 0.0000069800000000, 0.0000254800000000 ] - [ -0.0000117800000000, 0.0000055400000000, 0.0000248700000000 ] - [ -0.0000179600000000, -0.0003935400000000, 0.0001043300000000 ] - [ -0.0000177000000000, 0.0004132100000000, -0.0003458600000000 ] - [ -0.0015582300000000, 0.0000045700000000, -0.0001248000000000 ] - [ 0.0006808400000000, 0.0000046500000000, -0.0001224500000000 ] - [ -0.0000107200000000, 0.0000091000000000, -0.0001340400000000 ] - [ -0.0000119500000000, 0.0000076500000000, -0.0001327300000000 ] - [ -0.0000104100000000, 0.0000055600000000, -0.0001360400000000 ] - [ -0.0000127300000000, 0.0000052900000000, -0.0001336700000000 ] - [ -0.0000464700000000, -0.0000090300000000, -0.0001828300000000 ] - [ 0.0001101500000000, -0.0000088700000000, -0.0001822600000000 ] - [ 0.0000109400000000, -0.0000692300000000, -0.0000398200000000 ] - [ 0.0000111200000000, 0.0000451900000000, -0.0003246300000000 ] - [ -0.0000115700000000, 0.0000068200000000, -0.0002825500000000 ] - [ -0.0000117500000000, 0.0000088100000000, -0.0002839900000000 ] - [ -0.0000136700000000, 0.0000064100000000, -0.0002845400000000 ] - [ -0.0000096700000000, 0.0000064600000000, -0.0002844100000000 ] - [ -0.0000148200000000, 0.0000077300000000, 0.0000505200000000 ] - [ -0.0000077400000000, 0.0000064200000000, 0.0000501100000000 ] - [ -0.0000084600000000, 0.0000033000000000, 0.0000902500000000 ] - [ -0.0000099400000000, 0.0000101700000000, 0.0000125800000000 ] - [ -0.0000074300000000, 0.0000060800000000, 0.0000995600000000 ] - [ -0.0000152300000000, 0.0000062700000000, 0.0000985200000000 ] - [ -0.0000114200000000, 0.0000085100000000, 0.0001005000000000 ] - [ -0.0000119100000000, 0.0000040900000000, 0.0000970100000000 ] - [ 0.0003616800000000, 0.0003134400000000, -0.0017807500000000 ] - [ 0.0003621600000000, -0.0003313700000000, 0.0003027000000000 ] - [ 0.0001855300000000, -0.0000116300000000, -0.0007393000000000 ] - [ -0.0001970200000000, -0.0000110100000000, -0.0007382600000000 ] - [ 0.0000059200000000, 0.0000475100000000, 0.0004319300000000 ] - [ 0.0000084400000000, -0.0000558100000000, 0.0004861900000000 ] - [ 0.0004291200000000, -0.0000081900000000, 0.0004594300000000 ] - [ -0.0000821500000000, -0.0000062800000000, 0.0004595600000000 ] - [ 0.0000056700000000, -0.0000058600000000, -0.0002092600000000 ] - [ 0.0000099800000000, -0.0000058100000000, -0.0002115300000000 ] - [ 0.0000232900000000, 0.0000025500000000, -0.0001642500000000 ] - [ 0.0000236400000000, -0.0000129300000000, -0.0002562300000000 ] - [ 0.0000048000000000, -0.0000054600000000, 0.0002753300000000 ] - [ 0.0000168900000000, -0.0000072400000000, 0.0002742700000000 ] - [ 0.0000105000000000, -0.0000076800000000, 0.0002786100000000 ] - [ 0.0000076900000000, -0.0000025200000000, 0.0002704600000000 ] - [ 0.0000091000000000, -0.0000057500000000, 0.0001071800000000 ] - [ 0.0000096800000000, -0.0000059300000000, 0.0001072400000000 ] - [ 0.0000094600000000, -0.0000061000000000, 0.0001074300000000 ] - [ 0.0000091900000000, -0.0000052200000000, 0.0001095200000000 ] - [ -0.0962344700000000, 0.0010452600000000, 0.0010125900000000 ] - [ 0.0166152000000000, -0.0000010000000000, 0.0002723000000000 ] - [ 0.0044215800000000, -0.0070471500000000, -0.0003925400000000 ] - [ 0.0044156000000000, 0.0070353300000000, 0.0009360000000000 ] - [ 0.0000081100000000, -0.0000066000000000, 0.0003221800000000 ] - [ 0.0000104500000000, -0.0000066700000000, 0.0003220500000000 ] - [ 0.0000094100000000, -0.0000056100000000, 0.0003251300000000 ] - [ 0.0000091300000000, -0.0000041000000000, 0.0003214800000000 ] - [ -0.0000421900000000, 0.0000013300000000, 0.0005431000000000 ] - [ 0.0002156100000000, 0.0000010400000000, 0.0005428000000000 ] - [ -0.0000419100000000, -0.0001496100000000, 0.0001979800000000 ] - [ -0.0000428600000000, 0.0001503300000000, 0.0008884900000000 ] - [ -0.0000178600000000, 0.0000019400000000, 0.0002527700000000 ] - [ 0.0000100700000000, 0.0000009700000000, 0.0002519300000000 ] - [ 0.0000085300000000, -0.0000139300000000, 0.0001563800000000 ] - [ 0.0000071800000000, 0.0000157800000000, 0.0003508600000000 ] - [ 0.0000096500000000, -0.0000055500000000, 0.0001743000000000 ] - [ 0.0000087900000000, -0.0000054800000000, 0.0001685100000000 ] - [ 0.0000088800000000, -0.0000054400000000, 0.0001723500000000 ] - [ 0.0000095200000000, -0.0000054300000000, 0.0001713400000000 ] - [ 0.0000099800000000, -0.0000059800000000, 0.0004233900000000 ] - [ 0.0000077400000000, -0.0000058800000000, 0.0004230400000000 ] - [ 0.0000084600000000, -0.0000049300000000, 0.0004216400000000 ] - [ 0.0000091400000000, -0.0000061800000000, 0.0004229600000000 ] - [ 0.0000089300000000, -0.0000057200000000, 0.0001563400000000 ] - [ 0.0000093300000000, -0.0000050700000000, 0.0001568300000000 ] - [ 0.0000087200000000, -0.0000055000000000, 0.0001583400000000 ] - [ 0.0000095200000000, -0.0000054300000000, 0.0001579700000000 ] - [ 0.0000187000000000, -0.0000061200000000, 0.0004560100000000 ] - [ -0.0000002700000000, -0.0000050100000000, 0.0004565500000000 ] - [ 0.0000079000000000, -0.0000006600000000, 0.0004532200000000 ] - [ 0.0000081500000000, -0.0000110900000000, 0.0004600000000000 ] - [ 0.0000091700000000, -0.0000049000000000, -0.0000369700000000 ] - [ 0.0000086600000000, -0.0000060900000000, -0.0000391300000000 ] - [ 0.0000096500000000, -0.0000055300000000, -0.0000359800000000 ] - [ 0.0000083500000000, -0.0000056100000000, -0.0000380600000000 ] - [ 0.0022592900000000, 0.0015308900000000, 0.0036712400000000 ] - [ 0.0022586400000000, -0.0015324200000000, -0.0043267100000000 ] - [ 0.0000113700000000, -0.0000061500000000, -0.0003326900000000 ] - [ -0.0003943700000000, -0.0000069800000000, -0.0003399400000000 ] - [ -0.0004458600000000, -0.0000112500000000, -0.0003988700000000 ] - [ 0.0000288900000000, -0.0000057200000000, -0.0003983500000000 ] - [ 0.0022105600000000, -0.0015422000000000, -0.0024703300000000 ] - [ 0.0022050500000000, 0.0015218400000000, 0.0016651000000000 ] - [ 0.0000103800000000, -0.0000055900000000, 0.0004149800000000 ] - [ 0.0000074900000000, -0.0000046500000000, 0.0004154600000000 ] - [ 0.0000082800000000, -0.0000051200000000, 0.0004156700000000 ] - [ 0.0000096800000000, -0.0000068800000000, 0.0004160000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004664700000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0004672900000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0004672900000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0004672900000000 ] - [ 0.0000000000000000, -0.0130819500000000, 0.0094104000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018746100000000 ] - [ -0.0113293000000000, 0.0065409800000000, 0.0094104000000000 ] - [ 0.0113293000000000, 0.0065409800000000, 0.0094104000000000 ] - [ -0.0000146500000000, -0.0000084600000000, -0.0007960600000000 ] - [ 0.0000146500000000, -0.0000084600000000, -0.0007960600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007955700000000 ] - [ 0.0000000000000000, 0.0000169200000000, -0.0007960600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0482553600000000 ] - [ 0.0000000000000000, 0.0007999200000000, 0.0022485500000000 ] - [ -0.0006927500000000, -0.0003999600000000, 0.0022485500000000 ] - [ 0.0006927500000000, -0.0003999600000000, 0.0022485500000000 ] - [ 0.0000000000000000, 0.0000004000000000, -0.0006768200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006766200000000 ] - [ 0.0000003500000000, -0.0000002000000000, -0.0006768200000000 ] - [ -0.0000003500000000, -0.0000002000000000, -0.0006768200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009344900000000 ] - [ 0.0000000000000000, 0.0005192300000000, -0.0009917700000000 ] - [ -0.0004496600000000, -0.0002596100000000, -0.0009917700000000 ] - [ 0.0004496600000000, -0.0002596100000000, -0.0009917700000000 ] - [ 0.0000000000000000, -0.0000654500000000, -0.0002381100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002138600000000 ] - [ -0.0000566800000000, 0.0000327200000000, -0.0002381100000000 ] - [ 0.0000566800000000, 0.0000327200000000, -0.0002381100000000 ] - [ 0.0000002400000000, 0.0000001400000000, -0.0003490100000000 ] - [ -0.0000002400000000, 0.0000001400000000, -0.0003490100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003477600000000 ] - [ 0.0000000000000000, -0.0000002800000000, -0.0003490100000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0004384700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004393000000000 ] - [ 0.0000000400000000, -0.0000000300000000, -0.0004384700000000 ] - [ -0.0000000400000000, -0.0000000300000000, -0.0004384700000000 ] - [ 0.0009247200000000, 0.0005338900000000, -0.0004941800000000 ] - [ -0.0009247200000000, 0.0005338900000000, -0.0004941800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004185600000000 ] - [ 0.0000000000000000, -0.0010677700000000, -0.0004941800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005960900000000 ] - [ 0.0000000000000000, -0.0000022900000000, -0.0005971800000000 ] - [ 0.0000019800000000, 0.0000011400000000, -0.0005971800000000 ] - [ -0.0000019800000000, 0.0000011400000000, -0.0005971800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005660800000000 ] - [ 0.0000000000000000, -0.0000795700000000, -0.0006802400000000 ] - [ 0.0000689100000000, 0.0000397800000000, -0.0006802400000000 ] - [ -0.0000689100000000, 0.0000397800000000, -0.0006802400000000 ] - [ 0.0000010700000000, 0.0000006200000000, -0.0007427500000000 ] - [ -0.0000010700000000, 0.0000006200000000, -0.0007427500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007421500000000 ] - [ 0.0000000000000000, -0.0000012400000000, -0.0007427500000000 ] - [ 0.0000000000000000, -0.0000112600000000, -0.0004147700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003860100000000 ] - [ -0.0000097500000000, 0.0000056300000000, -0.0004147700000000 ] - [ 0.0000097500000000, 0.0000056300000000, -0.0004147700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003703300000000 ] - [ 0.0000000000000000, 0.0000007000000000, -0.0003642100000000 ] - [ -0.0000006000000000, -0.0000003500000000, -0.0003642100000000 ] - [ 0.0000006000000000, -0.0000003500000000, -0.0003642100000000 ] - [ 0.0005714500000000, 0.0003299300000000, -0.0015897200000000 ] - [ -0.0005714500000000, 0.0003299300000000, -0.0015897200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000348700000000 ] - [ 0.0000000000000000, -0.0006598500000000, -0.0015897200000000 ] - [ -0.0001296000000000, -0.0000748300000000, 0.0005664700000000 ] - [ 0.0001296000000000, -0.0000748300000000, 0.0005664700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020313000000000 ] - [ 0.0000000000000000, 0.0001496500000000, 0.0005664700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001381300000000 ] - [ 0.0000000000000000, -0.0000919700000000, 0.0002999500000000 ] - [ 0.0000796500000000, 0.0000459900000000, 0.0002999500000000 ] - [ -0.0000796500000000, 0.0000459900000000, 0.0002999500000000 ] - [ 0.0000000000000000, 0.0000023000000000, 0.0007250300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007868700000000 ] - [ 0.0000019900000000, -0.0000011500000000, 0.0007250300000000 ] - [ -0.0000019900000000, -0.0000011500000000, 0.0007250300000000 ] - [ 0.0000000000000000, -0.0000081500000000, 0.0005688800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005593800000000 ] - [ -0.0000070600000000, 0.0000040800000000, 0.0005688800000000 ] - [ 0.0000070600000000, 0.0000040800000000, 0.0005688800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1023614400000000 ] - [ 0.0000000000000000, 0.0007752300000000, -0.0024665300000000 ] - [ -0.0006713700000000, -0.0003876100000000, -0.0024665300000000 ] - [ 0.0006713700000000, -0.0003876100000000, -0.0024665300000000 ] - [ 0.0000000000000000, 0.0000065100000000, 0.0007812100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007944100000000 ] - [ 0.0000056400000000, -0.0000032600000000, 0.0007812100000000 ] - [ -0.0000056400000000, -0.0000032600000000, 0.0007812100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006169100000000 ] - [ 0.0000000000000000, -0.0002676800000000, 0.0011602600000000 ] - [ 0.0002318200000000, 0.0001338400000000, 0.0011602600000000 ] - [ -0.0002318200000000, 0.0001338400000000, 0.0011602600000000 ] - [ 0.0000000000000000, -0.0000193800000000, 0.0007294400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006322400000000 ] - [ -0.0000167800000000, 0.0000096900000000, 0.0007294400000000 ] - [ 0.0000167800000000, 0.0000096900000000, 0.0007294400000000 ] - [ -0.0000015700000000, -0.0000009100000000, 0.0006353500000000 ] - [ 0.0000015700000000, -0.0000009100000000, 0.0006353500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006390500000000 ] - [ 0.0000000000000000, 0.0000018200000000, 0.0006353500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008979700000000 ] - [ 0.0000000000000000, 0.0000094400000000, 0.0008850100000000 ] - [ -0.0000081700000000, -0.0000047200000000, 0.0008850100000000 ] - [ 0.0000081700000000, -0.0000047200000000, 0.0008850100000000 ] - [ 0.0000020500000000, 0.0000011900000000, 0.0006139600000000 ] - [ -0.0000020500000000, 0.0000011900000000, 0.0006139600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005974400000000 ] - [ 0.0000000000000000, -0.0000023700000000, 0.0006139600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009271100000000 ] - [ 0.0000000000000000, 0.0000104900000000, 0.0009034000000000 ] - [ -0.0000090800000000, -0.0000052400000000, 0.0009034000000000 ] - [ 0.0000090800000000, -0.0000052400000000, 0.0009034000000000 ] - [ -0.0000082700000000, -0.0000047700000000, 0.0004272100000000 ] - [ 0.0000082700000000, -0.0000047700000000, 0.0004272100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004208300000000 ] - [ 0.0000000000000000, 0.0000095500000000, 0.0004272100000000 ] - [ 0.0021204700000000, 0.0012242500000000, 0.0039415700000000 ] - [ -0.0021204700000000, 0.0012242500000000, 0.0039415700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016141200000000 ] - [ 0.0000000000000000, -0.0024485100000000, 0.0039415700000000 ] - [ 0.0000000000000000, -0.0045990000000000, 0.0037730000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016319100000000 ] - [ -0.0039828500000000, 0.0022995000000000, 0.0037730000000000 ] - [ 0.0039828500000000, 0.0022995000000000, 0.0037730000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008768500000000 ] - [ 0.0000000000000000, -0.0000043900000000, 0.0008741000000000 ] - [ 0.0000038000000000, 0.0000021900000000, 0.0008741000000000 ] - [ -0.0000038000000000, 0.0000021900000000, 0.0008741000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0004552700000000 ] - [ 0.0000000000000000, 0.0000003000000000, 0.0004561300000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0004561300000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0004561300000000 ] - [ 0.0000000000000000, 0.0132545800000000, -0.0103973400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030027300000000 ] - [ 0.0114788000000000, -0.0066272900000000, -0.0103973400000000 ] - [ -0.0114788000000000, -0.0066272900000000, -0.0103973400000000 ] - [ 0.0000163400000000, 0.0000094300000000, 0.0001299400000000 ] - [ -0.0000163400000000, 0.0000094300000000, 0.0001299400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001300700000000 ] - [ 0.0000000000000000, -0.0000188600000000, 0.0001299400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0463187300000000 ] - [ 0.0000000000000000, -0.0008018500000000, -0.0028874300000000 ] - [ 0.0006944200000000, 0.0004009200000000, -0.0028874300000000 ] - [ -0.0006944200000000, 0.0004009200000000, -0.0028874300000000 ] - [ 0.0000000000000000, -0.0000008400000000, 0.0002462100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002463700000000 ] - [ -0.0000007300000000, 0.0000004200000000, 0.0002462100000000 ] - [ 0.0000007300000000, 0.0000004200000000, 0.0002462100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000771500000000 ] - [ 0.0000000000000000, -0.0005230300000000, -0.0000175600000000 ] - [ 0.0004529600000000, 0.0002615200000000, -0.0000175600000000 ] - [ -0.0004529600000000, 0.0002615200000000, -0.0000175600000000 ] - [ 0.0000000000000000, 0.0000675000000000, 0.0007003700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006751700000000 ] - [ 0.0000584600000000, -0.0000337500000000, 0.0007003700000000 ] - [ -0.0000584600000000, -0.0000337500000000, 0.0007003700000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0005766000000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0005766000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005751300000000 ] - [ 0.0000000000000000, 0.0000003000000000, 0.0005766000000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0004865500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004868900000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0004865500000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0004865500000000 ] - [ -0.0009276400000000, -0.0005355700000000, 0.0002505500000000 ] - [ 0.0009276400000000, -0.0005355700000000, 0.0002505500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006692400000000 ] - [ 0.0000000000000000, 0.0010711500000000, 0.0002505500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003218100000000 ] - [ 0.0000000000000000, 0.0000030400000000, 0.0003243100000000 ] - [ -0.0000026300000000, -0.0000015200000000, 0.0003243100000000 ] - [ 0.0000026300000000, -0.0000015200000000, 0.0003243100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002060500000000 ] - [ 0.0000000000000000, 0.0000804800000000, 0.0003168600000000 ] - [ -0.0000697000000000, -0.0000402400000000, 0.0003168600000000 ] - [ 0.0000697000000000, -0.0000402400000000, 0.0003168600000000 ] - [ -0.0000006200000000, -0.0000003600000000, 0.0001797800000000 ] - [ 0.0000006200000000, -0.0000003600000000, 0.0001797800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001802100000000 ] - [ 0.0000000000000000, 0.0000007200000000, 0.0001797800000000 ] - [ 0.0000000000000000, 0.0000109700000000, 0.0005302700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005002800000000 ] - [ 0.0000095000000000, -0.0000054800000000, 0.0005302700000000 ] - [ -0.0000095000000000, -0.0000054800000000, 0.0005302700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005668700000000 ] - [ 0.0000000000000000, -0.0000013800000000, 0.0005593700000000 ] - [ 0.0000012000000000, 0.0000006900000000, 0.0005593700000000 ] - [ -0.0000012000000000, 0.0000006900000000, 0.0005593700000000 ] - [ -0.0005652500000000, -0.0003263500000000, 0.0001169700000000 ] - [ 0.0005652500000000, -0.0003263500000000, 0.0001169700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014352100000000 ] - [ 0.0000000000000000, 0.0006526900000000, 0.0001169700000000 ] - [ 0.0001271600000000, 0.0000734200000000, 0.0003490300000000 ] - [ -0.0001271600000000, 0.0000734200000000, 0.0003490300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011247400000000 ] - [ 0.0000000000000000, -0.0001468300000000, 0.0003490300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005403100000000 ] - [ 0.0000000000000000, 0.0001080100000000, -0.0007121100000000 ] - [ -0.0000935400000000, -0.0000540000000000, -0.0007121100000000 ] - [ 0.0000935400000000, -0.0000540000000000, -0.0007121100000000 ] - [ 0.0000000000000000, -0.0000142900000000, -0.0001720900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002218500000000 ] - [ -0.0000123800000000, 0.0000071500000000, -0.0001720900000000 ] - [ 0.0000123800000000, 0.0000071500000000, -0.0001720900000000 ] - [ 0.0000000000000000, -0.0000022100000000, -0.0003528200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003560200000000 ] - [ -0.0000019100000000, 0.0000011000000000, -0.0003528200000000 ] - [ 0.0000019100000000, 0.0000011000000000, -0.0003528200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0999517000000000 ] - [ 0.0000000000000000, -0.0007629200000000, 0.0030289700000000 ] - [ 0.0006607100000000, 0.0003814600000000, 0.0030289700000000 ] - [ -0.0006607100000000, 0.0003814600000000, 0.0030289700000000 ] - [ 0.0000000000000000, 0.0000020000000000, -0.0001393700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001361100000000 ] - [ 0.0000017300000000, -0.0000010000000000, -0.0001393700000000 ] - [ -0.0000017300000000, -0.0000010000000000, -0.0001393700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004585700000000 ] - [ 0.0000000000000000, 0.0002754900000000, -0.0000623000000000 ] - [ -0.0002385800000000, -0.0001377500000000, -0.0000623000000000 ] - [ 0.0002385800000000, -0.0001377500000000, -0.0000623000000000 ] - [ 0.0000000000000000, 0.0000318100000000, -0.0002450600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001416100000000 ] - [ 0.0000275500000000, -0.0000159100000000, -0.0002450600000000 ] - [ -0.0000275500000000, -0.0000159100000000, -0.0002450600000000 ] - [ -0.0000015400000000, -0.0000008900000000, -0.0002870700000000 ] - [ 0.0000015400000000, -0.0000008900000000, -0.0002870700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002810600000000 ] - [ 0.0000000000000000, 0.0000017800000000, -0.0002870700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000316900000000 ] - [ 0.0000000000000000, 0.0000033100000000, -0.0000367300000000 ] - [ -0.0000028600000000, -0.0000016500000000, -0.0000367300000000 ] - [ 0.0000028600000000, -0.0000016500000000, -0.0000367300000000 ] - [ -0.0000034100000000, -0.0000019700000000, -0.0003086300000000 ] - [ 0.0000034100000000, -0.0000019700000000, -0.0003086300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003032900000000 ] - [ 0.0000000000000000, 0.0000039400000000, -0.0003086300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000289800000000 ] - [ 0.0000000000000000, 0.0000006700000000, -0.0000120600000000 ] - [ -0.0000005800000000, -0.0000003400000000, -0.0000120600000000 ] - [ 0.0000005800000000, -0.0000003400000000, -0.0000120600000000 ] - [ -0.0000029600000000, -0.0000017100000000, -0.0004980000000000 ] - [ 0.0000029600000000, -0.0000017100000000, -0.0004980000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004998100000000 ] - [ 0.0000000000000000, 0.0000034200000000, -0.0004980000000000 ] - [ -0.0020728800000000, -0.0011967800000000, -0.0045441100000000 ] - [ 0.0020728800000000, -0.0011967800000000, -0.0045441100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009292600000000 ] - [ 0.0000000000000000, 0.0023935500000000, -0.0045441100000000 ] - [ 0.0000000000000000, 0.0046464900000000, -0.0046384600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008404500000000 ] - [ 0.0040239800000000, -0.0023232500000000, -0.0046384600000000 ] - [ -0.0040239800000000, -0.0023232500000000, -0.0046384600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000466500000000 ] - [ 0.0000000000000000, -0.0000031700000000, -0.0000437500000000 ] - [ 0.0000027500000000, 0.0000015900000000, -0.0000437500000000 ] - [ -0.0000027500000000, 0.0000015900000000, -0.0000437500000000 ]- atom: 85 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000072900000000, 0.0000049700000000, 0.0000023200000000 ] - [ -0.0000992500000000, 0.0000044500000000, 0.0000001900000000 ] - [ 0.0002639600000000, -0.0001471400000000, 0.0010733300000000 ] - [ 0.0002638800000000, 0.0001660600000000, -0.0010725700000000 ] - [ -0.0000103100000000, 0.0000089500000000, -0.0005601300000000 ] - [ -0.0000125500000000, 0.0000079600000000, -0.0005598700000000 ] - [ -0.0000111300000000, 0.0000058100000000, -0.0005583600000000 ] - [ -0.0000125500000000, 0.0000049100000000, -0.0005580100000000 ] - [ -0.0000115600000000, 0.0000090200000000, -0.0003353500000000 ] - [ -0.0000122100000000, 0.0000096000000000, -0.0003375600000000 ] - [ -0.0000127400000000, 0.0000050400000000, -0.0003371400000000 ] - [ -0.0000110000000000, 0.0000049100000000, -0.0003336100000000 ] - [ -0.0000100300000000, 0.0000066000000000, -0.0003148600000000 ] - [ -0.0000127100000000, 0.0000061900000000, -0.0003156600000000 ] - [ -0.0000109300000000, 0.0000096100000000, -0.0003164500000000 ] - [ -0.0000116600000000, 0.0000079200000000, -0.0003171100000000 ] - [ -0.0000194400000000, 0.0000078600000000, -0.0002171500000000 ] - [ -0.0000034000000000, 0.0000094900000000, -0.0002183900000000 ] - [ -0.0000102400000000, 0.0000016700000000, -0.0002522900000000 ] - [ -0.0000078700000000, 0.0000084100000000, -0.0001839900000000 ] - [ -0.0000124100000000, 0.0000043900000000, -0.0004983000000000 ] - [ -0.0000106900000000, 0.0000036500000000, -0.0004973900000000 ] - [ -0.0000108700000000, 0.0000098700000000, -0.0004998600000000 ] - [ -0.0000119700000000, 0.0000108900000000, -0.0004976800000000 ] - [ -0.0000125300000000, 0.0000077000000000, 0.0002330100000000 ] - [ -0.0000099500000000, 0.0000087100000000, 0.0002318100000000 ] - [ -0.0000122600000000, 0.0000049000000000, 0.0002337400000000 ] - [ -0.0000106100000000, 0.0000065400000000, 0.0002342200000000 ] - [ 0.0304259900000000, -0.0167688000000000, -0.0129280800000000 ] - [ 0.0292005900000000, 0.0158643800000000, 0.0125097900000000 ] - [ 0.0015575800000000, -0.0000944300000000, 0.0001202700000000 ] - [ -0.0004853400000000, 0.0000000400000000, 0.0001134700000000 ] - [ 0.0029700400000000, -0.0000160800000000, -0.0000710900000000 ] - [ -0.0012039000000000, 0.0000065400000000, 0.0000187400000000 ] - [ 0.0000139600000000, 0.0007107500000000, -0.0000481300000000 ] - [ 0.0000131300000000, -0.0006951900000000, 0.0001024900000000 ] - [ -0.0000115600000000, 0.0000091100000000, -0.0001250600000000 ] - [ -0.0000123900000000, 0.0000090200000000, -0.0001268900000000 ] - [ -0.0000118000000000, 0.0000054200000000, -0.0001300600000000 ] - [ -0.0000122900000000, 0.0000050500000000, -0.0001294700000000 ] - [ -0.0000144000000000, 0.0000101100000000, -0.0001313900000000 ] - [ -0.0000082000000000, 0.0000071900000000, -0.0001285600000000 ] - [ -0.0000088200000000, 0.0000034800000000, -0.0001375600000000 ] - [ -0.0000139900000000, 0.0000069400000000, -0.0001270700000000 ] - [ -0.0000101600000000, -0.0000083200000000, -0.0001832600000000 ] - [ 0.0000455300000000, -0.0000075100000000, -0.0001829100000000 ] - [ 0.0000193500000000, -0.0000307600000000, -0.0001869500000000 ] - [ 0.0000206600000000, 0.0000043600000000, -0.0001792600000000 ] - [ -0.0000139700000000, -0.0000323900000000, -0.0003481100000000 ] - [ -0.0000146800000000, 0.0000469900000000, -0.0002161400000000 ] - [ -0.0000828700000000, 0.0000071600000000, -0.0002839500000000 ] - [ 0.0001069000000000, 0.0000069500000000, -0.0002844400000000 ] - [ 0.0000219400000000, 0.0000084300000000, 0.0000391800000000 ] - [ -0.0000422600000000, 0.0000065500000000, 0.0000397400000000 ] - [ -0.0000388800000000, 0.0000074600000000, 0.0000847500000000 ] - [ -0.0000420900000000, 0.0000054300000000, -0.0000005600000000 ] - [ 0.0006846900000000, 0.0000042000000000, 0.0000983800000000 ] - [ -0.0015618900000000, 0.0000042900000000, 0.0000942000000000 ] - [ -0.0000172600000000, 0.0004135800000000, -0.0001299800000000 ] - [ -0.0000176300000000, -0.0003971400000000, 0.0003233200000000 ] - [ 0.0000176500000000, -0.0000083000000000, -0.0007427800000000 ] - [ 0.0000188700000000, -0.0000114900000000, -0.0007404200000000 ] - [ 0.0000211800000000, -0.0000113700000000, -0.0007429500000000 ] - [ 0.0000160100000000, -0.0000109200000000, -0.0007419000000000 ] - [ -0.0000067400000000, 0.0000078400000000, 0.0004570400000000 ] - [ 0.0000248200000000, 0.0000270900000000, 0.0004639800000000 ] - [ -0.0000079800000000, -0.0000375500000000, 0.0004473200000000 ] - [ 0.0000258000000000, -0.0000193800000000, 0.0004374100000000 ] - [ 0.0000177700000000, -0.0000077500000000, -0.0001997300000000 ] - [ 0.0000000700000000, -0.0000011500000000, -0.0002210700000000 ] - [ 0.0000031300000000, -0.0000013600000000, -0.0001802800000000 ] - [ 0.0000148700000000, -0.0000117900000000, -0.0001956100000000 ] - [ 0.0000154500000000, -0.0000015600000000, 0.0002605300000000 ] - [ 0.0000034500000000, -0.0000234600000000, 0.0002747100000000 ] - [ 0.0000279300000000, 0.0000043200000000, 0.0002727700000000 ] - [ -0.0000094900000000, -0.0000025700000000, 0.0002655000000000 ] - [ 0.0000002100000000, -0.0000075200000000, 0.0000990400000000 ] - [ 0.0000164700000000, 0.0000006100000000, 0.0001001300000000 ] - [ 0.0000170500000000, -0.0000038600000000, 0.0001915300000000 ] - [ 0.0000308900000000, -0.0000120000000000, -0.0000133900000000 ] - [ 0.0000044000000000, 0.0000006600000000, 0.0002966900000000 ] - [ 0.0000135200000000, -0.0000013100000000, 0.0002959700000000 ] - [ 0.0000107300000000, -0.0000130500000000, 0.0002982300000000 ] - [ 0.0000075100000000, -0.0000081500000000, 0.0002962100000000 ] - [ -0.0962020100000000, 0.0010476800000000, 0.0010727400000000 ] - [ 0.0166113000000000, 0.0000022800000000, 0.0003355000000000 ] - [ 0.0044206300000000, -0.0070494400000000, -0.0003432500000000 ] - [ 0.0044152900000000, 0.0070297300000000, 0.0009967600000000 ] - [ 0.0000042300000000, 0.0000033700000000, 0.0005470700000000 ] - [ -0.0000069700000000, 0.0000040300000000, 0.0005522800000000 ] - [ -0.0000026800000000, 0.0000013600000000, 0.0005583300000000 ] - [ -0.0000020300000000, -0.0000060000000000, 0.0005467700000000 ] - [ -0.0000058400000000, 0.0000052000000000, 0.0002475700000000 ] - [ -0.0000018800000000, 0.0000004600000000, 0.0002486300000000 ] - [ 0.0000140700000000, 0.0000063700000000, 0.0002888000000000 ] - [ 0.0000066800000000, -0.0000079200000000, 0.0001997000000000 ] - [ 0.0022071900000000, -0.0015443300000000, -0.0019127500000000 ] - [ 0.0022107400000000, 0.0015176500000000, 0.0022235500000000 ] - [ -0.0004428200000000, -0.0000104600000000, 0.0001707100000000 ] - [ 0.0000230700000000, 0.0000007900000000, 0.0001669700000000 ] - [ -0.0004543200000000, -0.0000057500000000, 0.0004349300000000 ] - [ 0.0000331900000000, 0.0000006900000000, 0.0004338200000000 ] - [ 0.0022031000000000, -0.0015418200000000, -0.0035632600000000 ] - [ 0.0022131400000000, 0.0015324300000000, 0.0044511200000000 ] - [ 0.0000162400000000, -0.0000049200000000, 0.0001529200000000 ] - [ 0.0000018000000000, -0.0000120800000000, 0.0001577200000000 ] - [ 0.0000152900000000, 0.0000018500000000, 0.0001599500000000 ] - [ 0.0000023900000000, -0.0000067700000000, 0.0001410500000000 ] - [ -0.0000863400000000, -0.0000026100000000, 0.0004394700000000 ] - [ 0.0004313100000000, 0.0000016200000000, 0.0004316400000000 ] - [ 0.0000031600000000, -0.0000646300000000, 0.0004582600000000 ] - [ 0.0000103200000000, 0.0000428200000000, 0.0004069000000000 ] - [ 0.0000035100000000, -0.0000538800000000, 0.0000934800000000 ] - [ 0.0000106700000000, 0.0000488500000000, -0.0001550600000000 ] - [ -0.0000821200000000, -0.0000107400000000, -0.0000309300000000 ] - [ 0.0004297000000000, -0.0000061000000000, -0.0000249300000000 ] - [ 0.0000080300000000, -0.0000035800000000, -0.0003345500000000 ] - [ 0.0000100900000000, -0.0000026800000000, -0.0003315100000000 ] - [ 0.0000083900000000, -0.0000083200000000, -0.0003365500000000 ] - [ 0.0000090500000000, -0.0000072600000000, -0.0003373500000000 ] - [ -0.0000019200000000, -0.0000158300000000, -0.0004091500000000 ] - [ 0.0000202600000000, -0.0000187100000000, -0.0004091400000000 ] - [ 0.0000113200000000, -0.0000005600000000, -0.0004084300000000 ] - [ 0.0000071000000000, 0.0000119300000000, -0.0004072100000000 ] - [ 0.0000228400000000, 0.0000027200000000, 0.0004285600000000 ] - [ -0.0000020800000000, 0.0000072500000000, 0.0004352600000000 ] - [ 0.0000050500000000, -0.0000081200000000, 0.0004285600000000 ] - [ 0.0000126900000000, -0.0000243700000000, 0.0004238500000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0008294100000000, -0.0007944600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005415200000000 ] - [ -0.0007182900000000, 0.0004147000000000, -0.0007944600000000 ] - [ 0.0007182900000000, 0.0004147000000000, -0.0007944600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010227900000000 ] - [ 0.0000000000000000, 0.0000003600000000, -0.0010235300000000 ] - [ -0.0000003100000000, -0.0000001800000000, -0.0010235300000000 ] - [ 0.0000003100000000, -0.0000001800000000, -0.0010235300000000 ] - [ -0.0000008000000000, 0.0000004600000000, -0.0007961800000000 ] - [ 0.0000008000000000, 0.0000004600000000, -0.0007961800000000 ] - [ 0.0000000000000000, -0.0000009300000000, -0.0007961800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007929100000000 ] - [ 0.0000000000000000, -0.0000019900000000, -0.0007925500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007925000000000 ] - [ -0.0000017200000000, 0.0000009900000000, -0.0007925500000000 ] - [ 0.0000017200000000, 0.0000009900000000, -0.0007925500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006227800000000 ] - [ 0.0000000000000000, -0.0000263600000000, -0.0006974700000000 ] - [ 0.0000228300000000, 0.0000131800000000, -0.0006974700000000 ] - [ -0.0000228300000000, 0.0000131800000000, -0.0006974700000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0009682900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009682300000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0009682900000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0009682900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002301700000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0002310900000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0002310900000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0002310900000000 ] - [ -0.0113031000000000, 0.0065258500000000, 0.0100877700000000 ] - [ 0.0113031000000000, 0.0065258500000000, 0.0100877700000000 ] - [ 0.0000000000000000, -0.0130517000000000, 0.0100877700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025509500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0483455400000000 ] - [ 0.0000000000000000, 0.0008123500000000, 0.0026118200000000 ] - [ -0.0007035200000000, -0.0004061800000000, 0.0026118200000000 ] - [ 0.0007035200000000, -0.0004061800000000, 0.0026118200000000 ] - [ -0.0000001100000000, 0.0000000600000000, -0.0005825800000000 ] - [ 0.0000001100000000, 0.0000000600000000, -0.0005825800000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0005825800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005827200000000 ] - [ 0.0000000000000000, 0.0000037100000000, -0.0005951900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006154900000000 ] - [ 0.0000032200000000, -0.0000018600000000, -0.0005951900000000 ] - [ -0.0000032200000000, -0.0000018600000000, -0.0005951900000000 ] - [ 0.0000000000000000, 0.0000865400000000, -0.0006339900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007194300000000 ] - [ 0.0000749500000000, -0.0000432700000000, -0.0006339900000000 ] - [ -0.0000749500000000, -0.0000432700000000, -0.0006339900000000 ] - [ 0.0000560000000000, -0.0000323300000000, -0.0006150700000000 ] - [ -0.0000560000000000, -0.0000323300000000, -0.0006150700000000 ] - [ 0.0000000000000000, 0.0000646600000000, -0.0006150700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011551700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003710600000000 ] - [ 0.0000000000000000, 0.0005187200000000, -0.0004317500000000 ] - [ -0.0004492200000000, -0.0002593600000000, -0.0004317500000000 ] - [ 0.0004492200000000, -0.0002593600000000, -0.0004317500000000 ] - [ 0.0000000000000000, -0.0010697300000000, -0.0002778400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006310400000000 ] - [ -0.0009264200000000, 0.0005348700000000, -0.0002778400000000 ] - [ 0.0009264200000000, 0.0005348700000000, -0.0002778400000000 ] - [ 0.0000007600000000, -0.0000004400000000, -0.0011991100000000 ] - [ -0.0000007600000000, -0.0000004400000000, -0.0011991100000000 ] - [ 0.0000000000000000, 0.0000008800000000, -0.0011991100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012078900000000 ] - [ -0.0000005600000000, 0.0000003300000000, 0.0009196800000000 ] - [ 0.0000005600000000, 0.0000003300000000, 0.0009196800000000 ] - [ 0.0000000000000000, -0.0000006500000000, 0.0009196800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009190100000000 ] - [ 0.0000000000000000, -0.0000007500000000, 0.0002545700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002532600000000 ] - [ -0.0000006500000000, 0.0000003800000000, 0.0002545700000000 ] - [ 0.0000006500000000, 0.0000003800000000, 0.0002545700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007384600000000 ] - [ 0.0000000000000000, -0.0000016600000000, 0.0007375400000000 ] - [ 0.0000014300000000, 0.0000008300000000, 0.0007375400000000 ] - [ -0.0000014300000000, 0.0000008300000000, 0.0007375400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004431700000000 ] - [ 0.0000000000000000, -0.0000527900000000, 0.0006133400000000 ] - [ 0.0000457200000000, 0.0000263900000000, 0.0006133400000000 ] - [ -0.0000457200000000, 0.0000263900000000, 0.0006133400000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0007390000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007400800000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0007390000000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0007390000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1020330500000000 ] - [ 0.0000000000000000, 0.0007709100000000, -0.0024557500000000 ] - [ -0.0006676300000000, -0.0003854500000000, -0.0024557500000000 ] - [ 0.0006676300000000, -0.0003854500000000, -0.0024557500000000 ] - [ 0.0000000000000000, -0.0000185000000000, 0.0010090300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010039700000000 ] - [ -0.0000160300000000, 0.0000092500000000, 0.0010090300000000 ] - [ 0.0000160300000000, 0.0000092500000000, 0.0010090300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005868000000000 ] - [ 0.0000000000000000, -0.0000844200000000, 0.0007653800000000 ] - [ 0.0000731100000000, 0.0000422100000000, 0.0007653800000000 ] - [ -0.0000731100000000, 0.0000422100000000, 0.0007653800000000 ] - [ -0.0039890200000000, 0.0023030600000000, 0.0043502400000000 ] - [ 0.0039890200000000, 0.0023030600000000, 0.0043502400000000 ] - [ 0.0000000000000000, -0.0046061300000000, 0.0043502400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010603000000000 ] - [ 0.0000000000000000, -0.0024172000000000, 0.0046663600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008144300000000 ] - [ -0.0020933500000000, 0.0012086000000000, 0.0046663600000000 ] - [ 0.0020933500000000, 0.0012086000000000, 0.0046663600000000 ] - [ -0.0000017000000000, 0.0000009800000000, 0.0006200900000000 ] - [ 0.0000017000000000, 0.0000009800000000, 0.0006200900000000 ] - [ 0.0000000000000000, -0.0000019600000000, 0.0006200900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006095500000000 ] - [ 0.0000000000000000, 0.0001462300000000, 0.0005652700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020356800000000 ] - [ 0.0001266400000000, -0.0000731200000000, 0.0005652700000000 ] - [ -0.0001266400000000, -0.0000731200000000, 0.0005652700000000 ] - [ 0.0000258600000000, -0.0000149300000000, 0.0000720500000000 ] - [ -0.0000258600000000, -0.0000149300000000, 0.0000720500000000 ] - [ 0.0000000000000000, 0.0000298600000000, 0.0000720500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015477900000000 ] - [ -0.0000006800000000, 0.0000003900000000, 0.0001340200000000 ] - [ 0.0000006800000000, 0.0000003900000000, 0.0001340200000000 ] - [ 0.0000000000000000, -0.0000007900000000, 0.0001340200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001283600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000605000000000 ] - [ 0.0000000000000000, -0.0000009100000000, 0.0000612800000000 ] - [ 0.0000007900000000, 0.0000004600000000, 0.0000612800000000 ] - [ -0.0000007900000000, 0.0000004600000000, 0.0000612800000000 ] - [ 0.0000000000000000, 0.0000049500000000, 0.0008657800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009181000000000 ] - [ 0.0000042800000000, -0.0000024700000000, 0.0008657800000000 ] - [ -0.0000042800000000, -0.0000024700000000, 0.0008657800000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0008229000000000, 0.0007849600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005501600000000 ] - [ 0.0007126500000000, -0.0004114500000000, 0.0007849600000000 ] - [ -0.0007126500000000, -0.0004114500000000, 0.0007849600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000975300000000 ] - [ 0.0000000000000000, -0.0000003800000000, -0.0000959300000000 ] - [ 0.0000003300000000, 0.0000001900000000, -0.0000959300000000 ] - [ -0.0000003300000000, 0.0000001900000000, -0.0000959300000000 ] - [ 0.0000010500000000, -0.0000006100000000, 0.0001320200000000 ] - [ -0.0000010500000000, -0.0000006100000000, 0.0001320200000000 ] - [ 0.0000000000000000, 0.0000012200000000, 0.0001320200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001286500000000 ] - [ 0.0000000000000000, 0.0000018200000000, 0.0001483200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001482300000000 ] - [ 0.0000015800000000, -0.0000009100000000, 0.0001483200000000 ] - [ -0.0000015800000000, -0.0000009100000000, 0.0001483200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001940500000000 ] - [ 0.0000000000000000, 0.0000261100000000, 0.0002674300000000 ] - [ -0.0000226100000000, -0.0000130600000000, 0.0002674300000000 ] - [ 0.0000226100000000, -0.0000130600000000, 0.0002674300000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0000422400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000424000000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0000422400000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0000422400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006934100000000 ] - [ 0.0000000000000000, -0.0000003000000000, 0.0006943800000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0006943800000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0006943800000000 ] - [ 0.0114523300000000, -0.0066120000000000, -0.0097290600000000 ] - [ -0.0114523300000000, -0.0066120000000000, -0.0097290600000000 ] - [ 0.0000000000000000, 0.0132240100000000, -0.0097290600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023335700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0457318900000000 ] - [ 0.0000000000000000, -0.0008148300000000, -0.0025615500000000 ] - [ 0.0007056700000000, 0.0004074200000000, -0.0025615500000000 ] - [ -0.0007056700000000, 0.0004074200000000, -0.0025615500000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0003436900000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0003436900000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0003436900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003436600000000 ] - [ 0.0000000000000000, -0.0000035800000000, 0.0003213100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003419400000000 ] - [ -0.0000031000000000, 0.0000017900000000, 0.0003213100000000 ] - [ 0.0000031000000000, 0.0000017900000000, 0.0003213100000000 ] - [ 0.0000000000000000, -0.0000870200000000, 0.0002681000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003539900000000 ] - [ -0.0000753600000000, 0.0000435100000000, 0.0002681000000000 ] - [ 0.0000753600000000, 0.0000435100000000, 0.0002681000000000 ] - [ -0.0000561400000000, 0.0000324100000000, 0.0000533100000000 ] - [ 0.0000561400000000, 0.0000324100000000, 0.0000533100000000 ] - [ 0.0000000000000000, -0.0000648200000000, 0.0000533100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005906100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004883700000000 ] - [ 0.0000000000000000, -0.0005219500000000, 0.0005512600000000 ] - [ 0.0004520300000000, 0.0002609800000000, 0.0005512600000000 ] - [ -0.0004520300000000, 0.0002609800000000, 0.0005512600000000 ] - [ 0.0000000000000000, 0.0010737000000000, 0.0004715800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004448400000000 ] - [ 0.0009298500000000, -0.0005368500000000, 0.0004715800000000 ] - [ -0.0009298500000000, -0.0005368500000000, 0.0004715800000000 ] - [ -0.0000007500000000, 0.0000004300000000, -0.0002734100000000 ] - [ 0.0000007500000000, 0.0000004300000000, -0.0002734100000000 ] - [ 0.0000000000000000, -0.0000008600000000, -0.0002734100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002646800000000 ] - [ -0.0000001700000000, 0.0000001000000000, -0.0000049300000000 ] - [ 0.0000001700000000, 0.0000001000000000, -0.0000049300000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0000049300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000054600000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0006714600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006710600000000 ] - [ -0.0000000300000000, 0.0000000100000000, -0.0006714600000000 ] - [ 0.0000000300000000, 0.0000000100000000, -0.0006714600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001889900000000 ] - [ 0.0000000000000000, -0.0000002900000000, -0.0001865300000000 ] - [ 0.0000002500000000, 0.0000001500000000, -0.0001865300000000 ] - [ -0.0000002500000000, 0.0000001500000000, -0.0001865300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002274300000000 ] - [ 0.0000000000000000, 0.0000532000000000, -0.0003978300000000 ] - [ -0.0000460700000000, -0.0000266000000000, -0.0003978300000000 ] - [ 0.0000460700000000, -0.0000266000000000, -0.0003978300000000 ] - [ 0.0000000000000000, -0.0000003800000000, -0.0001874200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001883200000000 ] - [ -0.0000003300000000, 0.0000001900000000, -0.0001874200000000 ] - [ 0.0000003300000000, 0.0000001900000000, -0.0001874200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0997098500000000 ] - [ 0.0000000000000000, -0.0007646800000000, 0.0031001700000000 ] - [ 0.0006622300000000, 0.0003823400000000, 0.0031001700000000 ] - [ -0.0006622300000000, 0.0003823400000000, 0.0031001700000000 ] - [ 0.0000000000000000, 0.0000183600000000, 0.0000746800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000795800000000 ] - [ 0.0000159000000000, -0.0000091800000000, 0.0000746800000000 ] - [ -0.0000159000000000, -0.0000091800000000, 0.0000746800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000856600000000 ] - [ 0.0000000000000000, 0.0000846900000000, -0.0002647900000000 ] - [ -0.0000733400000000, -0.0000423400000000, -0.0002647900000000 ] - [ 0.0000733400000000, -0.0000423400000000, -0.0002647900000000 ] - [ 0.0040279600000000, -0.0023255400000000, -0.0040609200000000 ] - [ -0.0040279600000000, -0.0023255400000000, -0.0040609200000000 ] - [ 0.0000000000000000, 0.0046510900000000, -0.0040609200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014168700000000 ] - [ 0.0000000000000000, 0.0023677200000000, -0.0037476900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016616500000000 ] - [ 0.0020505100000000, -0.0011838600000000, -0.0037476900000000 ] - [ -0.0020505100000000, -0.0011838600000000, -0.0037476900000000 ] - [ 0.0000017300000000, -0.0000010000000000, -0.0003090300000000 ] - [ -0.0000017300000000, -0.0000010000000000, -0.0003090300000000 ] - [ 0.0000000000000000, 0.0000020000000000, -0.0003090300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003007000000000 ] - [ 0.0000000000000000, -0.0001468400000000, 0.0003409900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011410100000000 ] - [ -0.0001271600000000, 0.0000734200000000, 0.0003409900000000 ] - [ 0.0001271600000000, 0.0000734200000000, 0.0003409900000000 ] - [ -0.0000269300000000, 0.0000155500000000, -0.0001501200000000 ] - [ 0.0000269300000000, 0.0000155500000000, -0.0001501200000000 ] - [ 0.0000000000000000, -0.0000311000000000, -0.0001501200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016155900000000 ] - [ 0.0000007700000000, -0.0000004500000000, -0.0008088800000000 ] - [ -0.0000007700000000, -0.0000004500000000, -0.0008088800000000 ] - [ 0.0000000000000000, 0.0000008900000000, -0.0008088800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008026200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008622800000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0008625300000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0008625300000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0008625300000000 ] - [ 0.0000000000000000, -0.0000042300000000, -0.0000345600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000866600000000 ] - [ -0.0000036600000000, 0.0000021100000000, -0.0000345600000000 ] - [ 0.0000036600000000, 0.0000021100000000, -0.0000345600000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000083700000000, 0.0000058800000000, -0.0000207800000000 ] - [ -0.0000147300000000, 0.0000025600000000, -0.0000182000000000 ] - [ -0.0000085100000000, 0.0000105300000000, -0.0000175000000000 ] - [ -0.0000139600000000, 0.0000081900000000, -0.0000178500000000 ] - [ 0.0001484900000000, 0.0000114000000000, -0.0005588300000000 ] - [ -0.0001684000000000, 0.0000107600000000, -0.0005595600000000 ] - [ -0.0000312400000000, 0.0001076800000000, -0.0005537100000000 ] - [ -0.0000331700000000, -0.0001017300000000, -0.0005706200000000 ] - [ -0.0000191500000000, 0.0000091700000000, -0.0003270400000000 ] - [ -0.0000055800000000, 0.0000130300000000, -0.0003263000000000 ] - [ -0.0000150800000000, -0.0000000100000000, -0.0003248800000000 ] - [ -0.0000092200000000, 0.0000069400000000, -0.0003295200000000 ] - [ 0.0006357400000000, 0.0000044500000000, -0.0003328800000000 ] - [ -0.0008788300000000, 0.0000044400000000, -0.0003375500000000 ] - [ 0.0001850600000000, 0.0006246300000000, -0.0002628200000000 ] - [ 0.0001834200000000, -0.0006034700000000, -0.0004067100000000 ] - [ -0.0000158400000000, 0.0000104700000000, -0.0002243400000000 ] - [ -0.0000070700000000, 0.0000101500000000, -0.0002252900000000 ] - [ -0.0000112300000000, 0.0000012900000000, -0.0002260800000000 ] - [ -0.0000110500000000, 0.0000061700000000, -0.0002307500000000 ] - [ -0.0000216300000000, -0.0000017000000000, -0.0005039900000000 ] - [ -0.0000004000000000, -0.0000014600000000, -0.0005056200000000 ] - [ -0.0000132300000000, 0.0000091000000000, -0.0004979900000000 ] - [ -0.0000118800000000, 0.0000224000000000, -0.0004966200000000 ] - [ -0.0000161100000000, 0.0000034200000000, 0.0002156800000000 ] - [ -0.0000070900000000, 0.0000063400000000, 0.0002174200000000 ] - [ -0.0000142200000000, 0.0000063000000000, 0.0002221800000000 ] - [ -0.0000086100000000, 0.0000109600000000, 0.0002228000000000 ] - [ -0.0000112000000000, 0.0000151000000000, 0.0001308500000000 ] - [ -0.0000091000000000, 0.0000000000000000, 0.0000557100000000 ] - [ 0.0000000600000000, 0.0000062000000000, 0.0000944100000000 ] - [ -0.0000235300000000, 0.0000073400000000, 0.0000964200000000 ] - [ -0.0000051900000000, 0.0000077000000000, -0.0000015700000000 ] - [ -0.0000169900000000, 0.0000030800000000, 0.0000050000000000 ] - [ -0.0000078300000000, 0.0000108000000000, 0.0000102100000000 ] - [ -0.0000132900000000, 0.0000048200000000, -0.0000024600000000 ] - [ -0.0000062500000000, 0.0000272700000000, -0.0001122400000000 ] - [ -0.0000172100000000, -0.0000210700000000, -0.0001112800000000 ] - [ 0.0000251600000000, 0.0000150900000000, -0.0001151000000000 ] - [ -0.0000529900000000, 0.0000080900000000, -0.0001098900000000 ] - [ -0.0000155900000000, 0.0000057300000000, -0.0001387100000000 ] - [ -0.0000074700000000, 0.0000046700000000, -0.0001404300000000 ] - [ -0.0000091600000000, 0.0000068600000000, -0.0001358700000000 ] - [ -0.0000128100000000, 0.0000110800000000, -0.0001416900000000 ] - [ 0.0029158200000000, 0.0000168200000000, -0.0002607400000000 ] - [ -0.0011702300000000, -0.0000105400000000, -0.0001653600000000 ] - [ 0.0000465800000000, 0.0006875300000000, -0.0000934000000000 ] - [ 0.0000422400000000, -0.0007146700000000, -0.0002229800000000 ] - [ -0.0000099000000000, 0.0000063000000000, -0.0002752100000000 ] - [ -0.0000131100000000, 0.0000025900000000, -0.0002693800000000 ] - [ -0.0000079200000000, 0.0000108200000000, -0.0002704800000000 ] - [ -0.0000158600000000, 0.0000085400000000, -0.0002698700000000 ] - [ -0.0002282900000000, 0.0000098300000000, 0.0000914200000000 ] - [ 0.0001574000000000, 0.0000058000000000, 0.0000983200000000 ] - [ 0.0003363300000000, -0.0003178700000000, -0.0009444100000000 ] - [ 0.0003265500000000, 0.0003275300000000, 0.0011258000000000 ] - [ -0.0000755400000000, 0.0000076300000000, 0.0001167700000000 ] - [ 0.0000779300000000, 0.0000049600000000, 0.0001104100000000 ] - [ -0.0000178000000000, -0.0000507300000000, -0.0000336100000000 ] - [ -0.0000193700000000, 0.0000625000000000, 0.0002564900000000 ] - [ 0.0302045300000000, 0.0165936500000000, -0.0136601700000000 ] - [ 0.0289873600000000, -0.0157037700000000, 0.0115706800000000 ] - [ -0.0004256500000000, -0.0000057700000000, -0.0007242900000000 ] - [ 0.0016313600000000, 0.0000910000000000, -0.0007198300000000 ] - [ -0.0000533200000000, 0.0000379600000000, 0.0004836200000000 ] - [ 0.0000702100000000, 0.0001009800000000, 0.0004719600000000 ] - [ -0.0000427500000000, -0.0001161300000000, 0.0004160900000000 ] - [ 0.0000637100000000, -0.0000449800000000, 0.0003828800000000 ] - [ 0.0000440200000000, -0.0000169900000000, -0.0001809300000000 ] - [ -0.0000257600000000, 0.0000110900000000, -0.0002666100000000 ] - [ -0.0000148400000000, 0.0000121200000000, -0.0001250400000000 ] - [ 0.0000331100000000, -0.0000280600000000, -0.0001631000000000 ] - [ 0.0000413500000000, 0.0000163400000000, 0.0002251200000000 ] - [ -0.0000225500000000, -0.0000789800000000, 0.0002894500000000 ] - [ 0.0000924400000000, 0.0000383600000000, 0.0002767700000000 ] - [ -0.0000734600000000, 0.0000011300000000, 0.0002507900000000 ] - [ -0.0000160000000000, -0.0000204300000000, 0.0000615000000000 ] - [ 0.0000346400000000, 0.0000212800000000, 0.0000689700000000 ] - [ -0.0000265300000000, -0.0000262900000000, 0.0000742000000000 ] - [ 0.0000452600000000, 0.0000026200000000, -0.0000648400000000 ] - [ -0.0000421500000000, 0.0000119200000000, 0.0003820800000000 ] - [ 0.0002387400000000, 0.0000070700000000, 0.0003779800000000 ] - [ -0.0000276700000000, -0.0001767000000000, 0.0006170300000000 ] - [ -0.0000351500000000, 0.0001362900000000, 0.0001408700000000 ] - [ 0.0000280900000000, 0.0000334600000000, 0.0003567000000000 ] - [ -0.0000071700000000, 0.0000352100000000, 0.0004005300000000 ] - [ 0.0000076100000000, -0.0000347000000000, 0.0002781600000000 ] - [ 0.0000109400000000, -0.0000569800000000, 0.0003777000000000 ] - [ -0.0952581200000000, -0.0010184400000000, 0.0013058700000000 ] - [ 0.0165803800000000, 0.0000104100000000, 0.0005957600000000 ] - [ 0.0043985800000000, -0.0070514500000000, 0.0012800800000000 ] - [ 0.0043910700000000, 0.0070180800000000, -0.0000761300000000 ] - [ -0.0004047900000000, 0.0000322100000000, 0.0001903100000000 ] - [ 0.0000072600000000, 0.0000006600000000, 0.0002095800000000 ] - [ 0.0022654300000000, -0.0015441400000000, 0.0041430700000000 ] - [ 0.0022116900000000, 0.0015082400000000, -0.0037898600000000 ] - [ -0.0000262900000000, 0.0000038100000000, 0.0000091300000000 ] - [ 0.0000648300000000, -0.0000567200000000, 0.0001982300000000 ] - [ 0.0000482700000000, -0.0000098500000000, 0.0001619800000000 ] - [ -0.0000337400000000, 0.0000419600000000, 0.0001450000000000 ] - [ -0.0000425100000000, 0.0000078100000000, 0.0005009400000000 ] - [ 0.0000605200000000, 0.0000514700000000, 0.0004561900000000 ] - [ -0.0000278200000000, -0.0000699800000000, 0.0004868000000000 ] - [ 0.0000466500000000, -0.0000112600000000, 0.0004771200000000 ] - [ 0.0000338400000000, -0.0000062900000000, 0.0001505000000000 ] - [ -0.0000155800000000, -0.0000468800000000, 0.0001282200000000 ] - [ 0.0000436400000000, 0.0000294200000000, 0.0001653500000000 ] - [ -0.0000259000000000, 0.0000011100000000, 0.0000766100000000 ] - [ -0.0000542100000000, 0.0000188800000000, 0.0003739900000000 ] - [ 0.0002483800000000, 0.0000420700000000, 0.0003109800000000 ] - [ -0.0000514900000000, -0.0002032200000000, 0.0006381500000000 ] - [ -0.0000103500000000, 0.0001199300000000, -0.0000189700000000 ] - [ -0.0000156700000000, 0.0000123000000000, -0.0000259300000000 ] - [ 0.0000339100000000, 0.0000068700000000, 0.0000044600000000 ] - [ 0.0000137500000000, -0.0000350000000000, -0.0000257600000000 ] - [ 0.0000037400000000, -0.0000065000000000, 0.0000074300000000 ] - [ 0.0017269000000000, 0.0014594300000000, -0.0023442000000000 ] - [ 0.0017268900000000, -0.0014473700000000, 0.0017268300000000 ] - [ 0.0000785500000000, -0.0000137700000000, -0.0003197800000000 ] - [ -0.0007902300000000, -0.0000056800000000, -0.0003265200000000 ] - [ -0.0000459200000000, -0.0000512500000000, -0.0004294900000000 ] - [ 0.0000570000000000, -0.0000581500000000, -0.0004336400000000 ] - [ 0.0000234200000000, 0.0000061800000000, -0.0003761600000000 ] - [ 0.0000119000000000, 0.0000794200000000, -0.0004837700000000 ] - [ 0.0001156200000000, 0.0000399200000000, 0.0004924900000000 ] - [ -0.0000976400000000, 0.0000623000000000, 0.0005138600000000 ] - [ -0.0000101400000000, -0.0000007700000000, 0.0004183600000000 ] - [ 0.0000282500000000, -0.0001241400000000, 0.0005048200000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004669300000000 ] - [ 0.0000000000000000, 0.0000010800000000, -0.0004707300000000 ] - [ -0.0000009400000000, -0.0000005400000000, -0.0004707300000000 ] - [ 0.0000009400000000, -0.0000005400000000, -0.0004707300000000 ] - [ 0.0000000000000000, -0.0001587300000000, -0.0009830200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012074700000000 ] - [ -0.0001374600000000, 0.0000793600000000, -0.0009830200000000 ] - [ 0.0001374600000000, 0.0000793600000000, -0.0009830200000000 ] - [ 0.0000011300000000, 0.0000006500000000, -0.0007993400000000 ] - [ -0.0000011300000000, 0.0000006500000000, -0.0007993400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008001900000000 ] - [ 0.0000000000000000, -0.0000013100000000, -0.0007993400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013433800000000 ] - [ 0.0000000000000000, -0.0018412500000000, -0.0000204500000000 ] - [ 0.0015945700000000, 0.0009206300000000, -0.0000204500000000 ] - [ -0.0015945700000000, 0.0009206300000000, -0.0000204500000000 ] - [ 0.0000000000000000, -0.0000007000000000, -0.0006815200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006817100000000 ] - [ -0.0000006100000000, 0.0000003500000000, -0.0006815200000000 ] - [ 0.0000006100000000, 0.0000003500000000, -0.0006815200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009719700000000 ] - [ 0.0000000000000000, -0.0000018200000000, -0.0009703400000000 ] - [ 0.0000015800000000, 0.0000009100000000, -0.0009703400000000 ] - [ -0.0000015800000000, 0.0000009100000000, -0.0009703400000000 ] - [ 0.0000000000000000, -0.0000011700000000, -0.0002317800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002338200000000 ] - [ -0.0000010100000000, 0.0000005800000000, -0.0002317800000000 ] - [ 0.0000010100000000, 0.0000005800000000, -0.0002317800000000 ] - [ -0.0000045400000000, -0.0000026200000000, -0.0003592200000000 ] - [ 0.0000045400000000, -0.0000026200000000, -0.0003592200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003270500000000 ] - [ 0.0000000000000000, 0.0000052400000000, -0.0003592200000000 ] - [ 0.0000000000000000, 0.0000012100000000, -0.0004411100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004410000000000 ] - [ 0.0000010400000000, -0.0000006000000000, -0.0004411100000000 ] - [ -0.0000010400000000, -0.0000006000000000, -0.0004411100000000 ] - [ 0.0000237800000000, 0.0000137300000000, -0.0005830700000000 ] - [ -0.0000237800000000, 0.0000137300000000, -0.0005830700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006057000000000 ] - [ 0.0000000000000000, -0.0000274500000000, -0.0005830700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006034600000000 ] - [ 0.0000000000000000, 0.0000004300000000, -0.0006046600000000 ] - [ -0.0000003700000000, -0.0000002100000000, -0.0006046600000000 ] - [ 0.0000003700000000, -0.0000002100000000, -0.0006046600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0483714700000000 ] - [ 0.0000000000000000, -0.0008040300000000, 0.0023962600000000 ] - [ 0.0006963100000000, 0.0004020200000000, 0.0023962600000000 ] - [ -0.0006963100000000, 0.0004020200000000, 0.0023962600000000 ] - [ -0.0000007900000000, -0.0000004600000000, -0.0007480200000000 ] - [ 0.0000007900000000, -0.0000004600000000, -0.0007480200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007465200000000 ] - [ 0.0000000000000000, 0.0000009100000000, -0.0007480200000000 ] - [ 0.0000000000000000, 0.0006628400000000, -0.0007978600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007668200000000 ] - [ 0.0005740400000000, -0.0003314200000000, -0.0007978600000000 ] - [ -0.0005740400000000, -0.0003314200000000, -0.0007978600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002822300000000 ] - [ 0.0000000000000000, 0.0000812900000000, -0.0003988300000000 ] - [ -0.0000704000000000, -0.0000406400000000, -0.0003988300000000 ] - [ 0.0000704000000000, -0.0000406400000000, -0.0003988300000000 ] - [ -0.0113318300000000, -0.0065424300000000, 0.0092010200000000 ] - [ 0.0113318300000000, -0.0065424300000000, 0.0092010200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018115700000000 ] - [ 0.0000000000000000, 0.0130848700000000, 0.0092010200000000 ] - [ -0.0000077400000000, -0.0000044700000000, 0.0009226800000000 ] - [ 0.0000077400000000, -0.0000044700000000, 0.0009226800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009162600000000 ] - [ 0.0000000000000000, 0.0000089400000000, 0.0009226800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002672900000000 ] - [ 0.0000000000000000, 0.0000125900000000, 0.0002630200000000 ] - [ -0.0000109000000000, -0.0000063000000000, 0.0002630200000000 ] - [ 0.0000109000000000, -0.0000063000000000, 0.0002630200000000 ] - [ 0.0000000000000000, -0.0000072200000000, 0.0007402000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007506100000000 ] - [ -0.0000062500000000, 0.0000036100000000, 0.0007402000000000 ] - [ 0.0000062500000000, 0.0000036100000000, 0.0007402000000000 ] - [ 0.0000000000000000, -0.0000071700000000, 0.0005735200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005663800000000 ] - [ -0.0000062100000000, 0.0000035900000000, 0.0005735200000000 ] - [ 0.0000062100000000, 0.0000035900000000, 0.0005735200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003715300000000 ] - [ 0.0000000000000000, 0.0004038100000000, 0.0009009600000000 ] - [ -0.0003497100000000, -0.0002019000000000, 0.0009009600000000 ] - [ 0.0003497100000000, -0.0002019000000000, 0.0009009600000000 ] - [ 0.0000000000000000, 0.0000095300000000, 0.0007884100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007949000000000 ] - [ 0.0000082600000000, -0.0000047700000000, 0.0007884100000000 ] - [ -0.0000082600000000, -0.0000047700000000, 0.0007884100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1029261300000000 ] - [ 0.0000000000000000, -0.0007657400000000, -0.0022045400000000 ] - [ 0.0006631500000000, 0.0003828700000000, -0.0022045400000000 ] - [ -0.0006631500000000, 0.0003828700000000, -0.0022045400000000 ] - [ 0.0000000000000000, 0.0024631300000000, 0.0045259400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010351000000000 ] - [ 0.0021331400000000, -0.0012315700000000, 0.0045259400000000 ] - [ -0.0021331400000000, -0.0012315700000000, 0.0045259400000000 ] - [ -0.0000283600000000, -0.0000163700000000, 0.0006635300000000 ] - [ 0.0000283600000000, -0.0000163700000000, 0.0006635300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005663800000000 ] - [ 0.0000000000000000, 0.0000327400000000, 0.0006635300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009027700000000 ] - [ 0.0000000000000000, 0.0000095300000000, 0.0008922600000000 ] - [ -0.0000082500000000, -0.0000047600000000, 0.0008922600000000 ] - [ 0.0000082500000000, -0.0000047600000000, 0.0008922600000000 ] - [ -0.0000019600000000, -0.0000011300000000, 0.0006147300000000 ] - [ 0.0000019600000000, -0.0000011300000000, 0.0006147300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006080900000000 ] - [ 0.0000000000000000, 0.0000022600000000, 0.0006147300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005246700000000 ] - [ 0.0000000000000000, 0.0002873400000000, 0.0010516200000000 ] - [ -0.0002488400000000, -0.0001436700000000, 0.0010516200000000 ] - [ 0.0002488400000000, -0.0001436700000000, 0.0010516200000000 ] - [ -0.0000092200000000, -0.0000053300000000, 0.0004333100000000 ] - [ 0.0000092200000000, -0.0000053300000000, 0.0004333100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004272700000000 ] - [ 0.0000000000000000, 0.0000106500000000, 0.0004333100000000 ] - [ -0.0033898500000000, -0.0019571300000000, 0.0039694700000000 ] - [ 0.0033898500000000, -0.0019571300000000, 0.0039694700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016570100000000 ] - [ 0.0000000000000000, 0.0039142600000000, 0.0039694700000000 ] - [ 0.0000000000000000, 0.0000465000000000, 0.0000787200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000003000000000 ] - [ 0.0000402700000000, -0.0000232500000000, 0.0000787200000000 ] - [ -0.0000402700000000, -0.0000232500000000, 0.0000787200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008813300000000 ] - [ 0.0000000000000000, -0.0000037700000000, 0.0008797200000000 ] - [ 0.0000032700000000, 0.0000018900000000, 0.0008797200000000 ] - [ -0.0000032700000000, 0.0000018900000000, 0.0008797200000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0004595800000000 ] - [ 0.0000000000000000, -0.0000001900000000, 0.0004616700000000 ] - [ 0.0000001600000000, 0.0000000900000000, 0.0004616700000000 ] - [ -0.0000001600000000, 0.0000000900000000, 0.0004616700000000 ] - [ 0.0000000000000000, 0.0001611600000000, -0.0001404700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000868200000000 ] - [ 0.0001395700000000, -0.0000805800000000, -0.0001404700000000 ] - [ -0.0001395700000000, -0.0000805800000000, -0.0001404700000000 ] - [ -0.0000003500000000, -0.0000002000000000, 0.0001347700000000 ] - [ 0.0000003500000000, -0.0000002000000000, 0.0001347700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001343000000000 ] - [ 0.0000000000000000, 0.0000004000000000, 0.0001347700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006857400000000 ] - [ 0.0000000000000000, 0.0018534100000000, -0.0006331000000000 ] - [ -0.0016051000000000, -0.0009267000000000, -0.0006331000000000 ] - [ 0.0016051000000000, -0.0009267000000000, -0.0006331000000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0002515500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002514800000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0002515500000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0002515500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000382300000000 ] - [ 0.0000000000000000, 0.0000027900000000, -0.0000398600000000 ] - [ -0.0000024200000000, -0.0000014000000000, -0.0000398600000000 ] - [ 0.0000024200000000, -0.0000014000000000, -0.0000398600000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0006982100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006986600000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0006982100000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0006982100000000 ] - [ 0.0000051300000000, 0.0000029600000000, 0.0005900600000000 ] - [ -0.0000051300000000, 0.0000029600000000, 0.0005900600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005570900000000 ] - [ 0.0000000000000000, -0.0000059300000000, 0.0005900600000000 ] - [ 0.0000000000000000, -0.0000017400000000, 0.0004917300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004903000000000 ] - [ -0.0000015100000000, 0.0000008700000000, 0.0004917300000000 ] - [ 0.0000015100000000, 0.0000008700000000, 0.0004917300000000 ] - [ -0.0000237800000000, -0.0000137300000000, 0.0003418700000000 ] - [ 0.0000237800000000, -0.0000137300000000, 0.0003418700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003649700000000 ] - [ 0.0000000000000000, 0.0000274500000000, 0.0003418700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003281900000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0003293700000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0003293700000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0003293700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0461626900000000 ] - [ 0.0000000000000000, 0.0008062500000000, -0.0027632600000000 ] - [ -0.0006982300000000, -0.0004031200000000, -0.0027632600000000 ] - [ 0.0006982300000000, -0.0004031200000000, -0.0027632600000000 ] - [ -0.0000003800000000, -0.0000002200000000, 0.0001850600000000 ] - [ 0.0000003800000000, -0.0000002200000000, 0.0001850600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001851900000000 ] - [ 0.0000000000000000, 0.0000004400000000, 0.0001850600000000 ] - [ 0.0000000000000000, -0.0006558300000000, 0.0009172900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006446900000000 ] - [ -0.0005679600000000, 0.0003279100000000, 0.0009172900000000 ] - [ 0.0005679600000000, 0.0003279100000000, 0.0009172900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004855100000000 ] - [ 0.0000000000000000, -0.0000806400000000, 0.0005981100000000 ] - [ 0.0000698400000000, 0.0000403200000000, 0.0005981100000000 ] - [ -0.0000698400000000, 0.0000403200000000, 0.0005981100000000 ] - [ 0.0114883500000000, 0.0066328000000000, -0.0105481300000000 ] - [ -0.0114883500000000, 0.0066328000000000, -0.0105481300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032978000000000 ] - [ 0.0000000000000000, -0.0132656000000000, -0.0105481300000000 ] - [ 0.0000064200000000, 0.0000037100000000, -0.0000116400000000 ] - [ -0.0000064200000000, 0.0000037100000000, -0.0000116400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000018800000000 ] - [ 0.0000000000000000, -0.0000074100000000, -0.0000116400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006704000000000 ] - [ 0.0000000000000000, 0.0000019300000000, -0.0006739600000000 ] - [ -0.0000016700000000, -0.0000009700000000, -0.0006739600000000 ] - [ 0.0000016700000000, -0.0000009700000000, -0.0006739600000000 ] - [ 0.0000000000000000, -0.0000019000000000, -0.0001904100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001878700000000 ] - [ -0.0000016400000000, 0.0000009500000000, -0.0001904100000000 ] - [ 0.0000016400000000, 0.0000009500000000, -0.0001904100000000 ] - [ 0.0000000000000000, -0.0000016300000000, -0.0003574700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003595600000000 ] - [ -0.0000014100000000, 0.0000008100000000, -0.0003574700000000 ] - [ 0.0000014100000000, 0.0000008100000000, -0.0003574700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001991100000000 ] - [ 0.0000000000000000, -0.0003984000000000, -0.0003313100000000 ] - [ 0.0003450300000000, 0.0001992000000000, -0.0003313100000000 ] - [ -0.0003450300000000, 0.0001992000000000, -0.0003313100000000 ] - [ 0.0000000000000000, -0.0000041000000000, -0.0001454900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001383000000000 ] - [ -0.0000035500000000, 0.0000020500000000, -0.0001454900000000 ] - [ 0.0000035500000000, 0.0000020500000000, -0.0001454900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1010630900000000 ] - [ 0.0000000000000000, 0.0007712100000000, 0.0033084000000000 ] - [ -0.0006678900000000, -0.0003856000000000, 0.0033084000000000 ] - [ 0.0006678900000000, -0.0003856000000000, 0.0033084000000000 ] - [ 0.0000000000000000, -0.0024032400000000, -0.0039739000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015259000000000 ] - [ -0.0020812700000000, 0.0012016200000000, -0.0039739000000000 ] - [ 0.0020812700000000, 0.0012016200000000, -0.0039739000000000 ] - [ 0.0000246000000000, 0.0000142000000000, -0.0003171900000000 ] - [ -0.0000246000000000, 0.0000142000000000, -0.0003171900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002126900000000 ] - [ 0.0000000000000000, -0.0000284000000000, -0.0003171900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000373400000000 ] - [ 0.0000000000000000, 0.0000012100000000, -0.0000421200000000 ] - [ -0.0000010500000000, -0.0000006000000000, -0.0000421200000000 ] - [ 0.0000010500000000, -0.0000006000000000, -0.0000421200000000 ] - [ -0.0000004700000000, -0.0000002700000000, -0.0003111800000000 ] - [ 0.0000004700000000, -0.0000002700000000, -0.0003111800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003126100000000 ] - [ 0.0000000000000000, 0.0000005500000000, -0.0003111800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003641400000000 ] - [ 0.0000000000000000, -0.0002742400000000, -0.0001641600000000 ] - [ 0.0002375000000000, 0.0001371200000000, -0.0001641600000000 ] - [ -0.0002375000000000, 0.0001371200000000, -0.0001641600000000 ] - [ -0.0000018100000000, -0.0000010400000000, -0.0005033100000000 ] - [ 0.0000018100000000, -0.0000010400000000, -0.0005033100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005045200000000 ] - [ 0.0000000000000000, 0.0000020900000000, -0.0005033100000000 ] - [ 0.0034345700000000, 0.0019829500000000, -0.0047015300000000 ] - [ -0.0034345700000000, 0.0019829500000000, -0.0047015300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009802300000000 ] - [ 0.0000000000000000, -0.0039659000000000, -0.0047015300000000 ] - [ 0.0000000000000000, -0.0000432800000000, -0.0008895400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008012800000000 ] - [ -0.0000374800000000, 0.0000216400000000, -0.0008895400000000 ] - [ 0.0000374800000000, 0.0000216400000000, -0.0008895400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000497700000000 ] - [ 0.0000000000000000, -0.0000010800000000, -0.0000502800000000 ] - [ 0.0000009400000000, 0.0000005400000000, -0.0000502800000000 ] - [ -0.0000009400000000, 0.0000005400000000, -0.0000502800000000 ]- atom: 93 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000187800000000, 0.0000009500000000, 0.0000212100000000 ] - [ -0.0000027400000000, 0.0000039500000000, 0.0000160600000000 ] - [ -0.0000142600000000, 0.0000064500000000, 0.0000202000000000 ] - [ -0.0000088600000000, 0.0000147600000000, 0.0000148400000000 ] - [ -0.0000278700000000, 0.0000097000000000, -0.0005642200000000 ] - [ 0.0000007600000000, 0.0000074800000000, -0.0005612500000000 ] - [ -0.0000103800000000, -0.0000026200000000, -0.0005503800000000 ] - [ -0.0000136800000000, 0.0000125800000000, -0.0005621000000000 ] - [ -0.0000086700000000, 0.0000097100000000, -0.0003498200000000 ] - [ -0.0000146500000000, 0.0000109600000000, -0.0003441800000000 ] - [ -0.0000132900000000, 0.0000050700000000, -0.0003464300000000 ] - [ -0.0000105200000000, 0.0000024100000000, -0.0003379800000000 ] - [ 0.0000662900000000, 0.0000061500000000, -0.0003026100000000 ] - [ -0.0000694400000000, 0.0000043700000000, -0.0003038300000000 ] - [ -0.0000226700000000, 0.0000625600000000, -0.0003916800000000 ] - [ -0.0000259800000000, -0.0000427300000000, -0.0002218700000000 ] - [ -0.0000143600000000, 0.0000065100000000, -0.0002199500000000 ] - [ -0.0000073300000000, 0.0000133700000000, -0.0002228900000000 ] - [ -0.0000164700000000, 0.0000011400000000, -0.0002248500000000 ] - [ -0.0000052500000000, 0.0000062000000000, -0.0002179200000000 ] - [ -0.0000100500000000, 0.0000043700000000, -0.0004869900000000 ] - [ -0.0000126500000000, 0.0000016100000000, -0.0004863900000000 ] - [ -0.0000097400000000, 0.0000124600000000, -0.0004912400000000 ] - [ -0.0000131600000000, 0.0000104900000000, -0.0004878700000000 ] - [ -0.0000130800000000, 0.0000106700000000, 0.0002418900000000 ] - [ -0.0000096200000000, 0.0000118100000000, 0.0002387800000000 ] - [ -0.0000121900000000, 0.0000016000000000, 0.0002416200000000 ] - [ -0.0000105900000000, 0.0000037600000000, 0.0002416200000000 ] - [ -0.0000161500000000, -0.0000175300000000, 0.0000731500000000 ] - [ -0.0000102100000000, 0.0000370700000000, 0.0001697800000000 ] - [ -0.0000608800000000, 0.0000025600000000, 0.0001172100000000 ] - [ 0.0000780000000000, 0.0000063600000000, 0.0001169400000000 ] - [ -0.0000093100000000, 0.0000107900000000, 0.0000278600000000 ] - [ -0.0000128300000000, 0.0000080500000000, 0.0000315200000000 ] - [ -0.0000069100000000, 0.0000072100000000, 0.0000069500000000 ] - [ -0.0000119800000000, 0.0000022600000000, 0.0000546000000000 ] - [ -0.0000146300000000, 0.0000141800000000, -0.0001331600000000 ] - [ -0.0000096100000000, 0.0000158200000000, -0.0001336300000000 ] - [ -0.0000132400000000, -0.0000025400000000, -0.0001427100000000 ] - [ -0.0000101500000000, 0.0000005900000000, -0.0001433700000000 ] - [ -0.0000057800000000, 0.0000176700000000, -0.0001193800000000 ] - [ -0.0000173300000000, 0.0000103600000000, -0.0001101200000000 ] - [ -0.0000052900000000, 0.0000026400000000, -0.0001266000000000 ] - [ -0.0000176000000000, -0.0000033000000000, -0.0001163000000000 ] - [ 0.0013235900000000, 0.0001014100000000, -0.0001664100000000 ] - [ -0.0004086600000000, 0.0000057900000000, -0.0001722100000000 ] - [ 0.0289346500000000, -0.0158604400000000, 0.0123713100000000 ] - [ 0.0301720800000000, 0.0167438300000000, -0.0133643200000000 ] - [ -0.0000120300000000, 0.0000044300000000, -0.0002795800000000 ] - [ -0.0000120800000000, 0.0000149700000000, -0.0002936300000000 ] - [ -0.0000211200000000, 0.0000044400000000, -0.0002917200000000 ] - [ -0.0000016800000000, 0.0000049900000000, -0.0002940200000000 ] - [ 0.0036578800000000, 0.0000284600000000, -0.0000945600000000 ] - [ -0.0010742800000000, 0.0000070300000000, -0.0000054900000000 ] - [ 0.0000085100000000, 0.0006248100000000, -0.0005458800000000 ] - [ -0.0000043300000000, -0.0006183500000000, 0.0005639400000000 ] - [ -0.0000823400000000, 0.0000054100000000, 0.0001023900000000 ] - [ -0.0000583200000000, 0.0000037000000000, 0.0000920500000000 ] - [ 0.0002094800000000, -0.0001583400000000, 0.0009998600000000 ] - [ 0.0002072900000000, 0.0001770100000000, -0.0008160100000000 ] - [ 0.0000155700000000, 0.0004056700000000, -0.0005379200000000 ] - [ 0.0000168800000000, -0.0004247200000000, -0.0009788900000000 ] - [ 0.0007361400000000, -0.0000114200000000, -0.0007620600000000 ] - [ -0.0015600900000000, -0.0000106500000000, -0.0007618200000000 ] - [ -0.0000148500000000, 0.0000143700000000, 0.0004662700000000 ] - [ 0.0000326400000000, 0.0000425900000000, 0.0004748000000000 ] - [ -0.0000154400000000, -0.0000532800000000, 0.0004475100000000 ] - [ 0.0000334000000000, -0.0000258400000000, 0.0004312700000000 ] - [ 0.0000208500000000, -0.0000051300000000, -0.0002145300000000 ] - [ -0.0000024500000000, 0.0000024500000000, -0.0002443900000000 ] - [ 0.0000023800000000, -0.0000031400000000, -0.0001810200000000 ] - [ 0.0000155500000000, -0.0000162200000000, -0.0002060100000000 ] - [ 0.0000200600000000, 0.0000008200000000, 0.0002601500000000 ] - [ -0.0000015900000000, -0.0000268200000000, 0.0002782300000000 ] - [ 0.0000330700000000, 0.0000076900000000, 0.0002741100000000 ] - [ -0.0000142400000000, -0.0000047900000000, 0.0002622200000000 ] - [ 0.0000064200000000, -0.0000109200000000, 0.0000967000000000 ] - [ 0.0000125200000000, 0.0000032400000000, 0.0000984800000000 ] - [ -0.0000027500000000, -0.0000096600000000, 0.0000985200000000 ] - [ 0.0000212500000000, -0.0000058400000000, 0.0000568400000000 ] - [ -0.0000143300000000, 0.0000053100000000, 0.0002970400000000 ] - [ 0.0000288500000000, 0.0000009000000000, 0.0002931200000000 ] - [ 0.0000229800000000, -0.0000340300000000, 0.0002748200000000 ] - [ 0.0000162900000000, 0.0000055200000000, 0.0003180000000000 ] - [ 0.0000163700000000, 0.0000097000000000, 0.0003416600000000 ] - [ -0.0000002900000000, 0.0000116300000000, 0.0003548500000000 ] - [ 0.0000206500000000, -0.0000088400000000, 0.0003892800000000 ] - [ 0.0000238500000000, -0.0000353400000000, 0.0002703100000000 ] - [ -0.0003986400000000, 0.0000233800000000, 0.0005612900000000 ] - [ 0.0000020600000000, 0.0000101800000000, 0.0005797000000000 ] - [ 0.0022448800000000, -0.0015314600000000, 0.0026745900000000 ] - [ 0.0022332200000000, 0.0015135200000000, -0.0015192700000000 ] - [ -0.0948723000000000, -0.0010573800000000, 0.0010008500000000 ] - [ 0.0165890700000000, -0.0000045900000000, 0.0002472000000000 ] - [ 0.0044123900000000, -0.0070441600000000, 0.0009272500000000 ] - [ 0.0043879600000000, 0.0070297400000000, -0.0004733400000000 ] - [ -0.0000132600000000, -0.0000562100000000, 0.0002223900000000 ] - [ 0.0000261400000000, 0.0000250500000000, 0.0000792700000000 ] - [ -0.0000641700000000, -0.0000062200000000, 0.0001795500000000 ] - [ 0.0003715800000000, 0.0000175000000000, 0.0001685600000000 ] - [ -0.0000142500000000, -0.0000001400000000, 0.0004437900000000 ] - [ 0.0000346800000000, 0.0000169900000000, 0.0004264900000000 ] - [ -0.0000058200000000, -0.0000333000000000, 0.0004459200000000 ] - [ 0.0000241600000000, -0.0000066600000000, 0.0004218500000000 ] - [ 0.0000193400000000, -0.0000095700000000, 0.0001542600000000 ] - [ -0.0000013700000000, -0.0000208900000000, 0.0001420800000000 ] - [ 0.0000184400000000, 0.0000098300000000, 0.0001548000000000 ] - [ -0.0000010000000000, -0.0000020100000000, 0.0001304200000000 ] - [ -0.0008063800000000, 0.0000120200000000, 0.0004565000000000 ] - [ 0.0000904100000000, 0.0000193500000000, 0.0004511700000000 ] - [ 0.0017114600000000, -0.0014805200000000, -0.0029620900000000 ] - [ 0.0017431200000000, 0.0014446900000000, 0.0038783800000000 ] - [ -0.0000001700000000, -0.0000045000000000, -0.0000433800000000 ] - [ 0.0000178200000000, 0.0000010700000000, -0.0000319100000000 ] - [ 0.0000040200000000, -0.0000142900000000, -0.0000413300000000 ] - [ 0.0000136600000000, -0.0000044300000000, -0.0000271500000000 ] - [ 0.0000040600000000, -0.0000484800000000, -0.0003804800000000 ] - [ 0.0000081800000000, 0.0000464700000000, -0.0003046600000000 ] - [ -0.0000758800000000, -0.0000111000000000, -0.0003546800000000 ] - [ 0.0003872600000000, -0.0000084400000000, -0.0003674300000000 ] - [ -0.0000017600000000, -0.0000253100000000, -0.0003973600000000 ] - [ 0.0000220500000000, -0.0000296400000000, -0.0004046000000000 ] - [ 0.0000125600000000, 0.0000083600000000, -0.0004001600000000 ] - [ 0.0000055400000000, 0.0000232900000000, -0.0004047700000000 ] - [ 0.0000407500000000, 0.0000090200000000, 0.0004351400000000 ] - [ -0.0000231100000000, 0.0000151400000000, 0.0004421600000000 ] - [ 0.0000037500000000, -0.0000049300000000, 0.0004147600000000 ] - [ 0.0000143900000000, -0.0000417000000000, 0.0004364800000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000050700000000, -0.0004779300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005101200000000 ] - [ 0.0000043900000000, -0.0000025400000000, -0.0004779300000000 ] - [ -0.0000043900000000, -0.0000025400000000, -0.0004779300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009954200000000 ] - [ 0.0000000000000000, -0.0000560300000000, -0.0010265000000000 ] - [ 0.0000485300000000, 0.0000280200000000, -0.0010265000000000 ] - [ -0.0000485300000000, 0.0000280200000000, -0.0010265000000000 ] - [ -0.0000012200000000, 0.0000007000000000, -0.0007800900000000 ] - [ 0.0000012200000000, 0.0000007000000000, -0.0007800900000000 ] - [ 0.0000000000000000, -0.0000014100000000, -0.0007800900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007893300000000 ] - [ 0.0000000000000000, 0.0005562000000000, -0.0008658400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006525000000000 ] - [ 0.0004816900000000, -0.0002781000000000, -0.0008658400000000 ] - [ -0.0004816900000000, -0.0002781000000000, -0.0008658400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006932100000000 ] - [ 0.0000000000000000, -0.0000051600000000, -0.0006881500000000 ] - [ 0.0000044700000000, 0.0000025800000000, -0.0006881500000000 ] - [ -0.0000044700000000, 0.0000025800000000, -0.0006881500000000 ] - [ 0.0000000000000000, -0.0000037200000000, -0.0009942100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009989700000000 ] - [ -0.0000032200000000, 0.0000018600000000, -0.0009942100000000 ] - [ 0.0000032200000000, 0.0000018600000000, -0.0009942100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002485900000000 ] - [ 0.0000000000000000, -0.0000062200000000, -0.0002422200000000 ] - [ 0.0000053900000000, 0.0000031100000000, -0.0002422200000000 ] - [ -0.0000053900000000, 0.0000031100000000, -0.0002422200000000 ] - [ 0.0000605900000000, -0.0000349800000000, -0.0002119800000000 ] - [ -0.0000605900000000, -0.0000349800000000, -0.0002119800000000 ] - [ 0.0000000000000000, 0.0000699600000000, -0.0002119800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007770800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003809400000000 ] - [ 0.0000000000000000, -0.0000369500000000, -0.0004603000000000 ] - [ 0.0000320000000000, 0.0000184700000000, -0.0004603000000000 ] - [ -0.0000320000000000, 0.0000184700000000, -0.0004603000000000 ] - [ 0.0000138100000000, -0.0000079700000000, -0.0005819800000000 ] - [ -0.0000138100000000, -0.0000079700000000, -0.0005819800000000 ] - [ 0.0000000000000000, 0.0000159500000000, -0.0005819800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005857100000000 ] - [ 0.0000000000000000, -0.0000039500000000, -0.0006110000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006144800000000 ] - [ -0.0000034200000000, 0.0000019700000000, -0.0006110000000000 ] - [ 0.0000034200000000, 0.0000019700000000, -0.0006110000000000 ] - [ 0.0000000000000000, 0.0130324100000000, 0.0097389100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021984200000000 ] - [ 0.0112864000000000, -0.0065162100000000, 0.0097389100000000 ] - [ -0.0112864000000000, -0.0065162100000000, 0.0097389100000000 ] - [ -0.0000069400000000, 0.0000040100000000, -0.0007590700000000 ] - [ 0.0000069400000000, 0.0000040100000000, -0.0007590700000000 ] - [ 0.0000000000000000, -0.0000080100000000, -0.0007590700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007585500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0476733700000000 ] - [ 0.0000000000000000, 0.0008578600000000, 0.0027492600000000 ] - [ -0.0007429300000000, -0.0004289300000000, 0.0027492600000000 ] - [ 0.0007429300000000, -0.0004289300000000, 0.0027492600000000 ] - [ 0.0000000000000000, -0.0008626200000000, -0.0007283900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006748300000000 ] - [ -0.0007470500000000, 0.0004313100000000, -0.0007283900000000 ] - [ 0.0007470500000000, 0.0004313100000000, -0.0007283900000000 ] - [ 0.0009379800000000, -0.0005415400000000, -0.0011070700000000 ] - [ -0.0009379800000000, -0.0005415400000000, -0.0011070700000000 ] - [ 0.0000000000000000, 0.0010830800000000, -0.0011070700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002134500000000 ] - [ -0.0000291900000000, 0.0000168500000000, 0.0009088000000000 ] - [ 0.0000291900000000, 0.0000168500000000, 0.0009088000000000 ] - [ 0.0000000000000000, -0.0000337000000000, 0.0009088000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008672600000000 ] - [ 0.0000000000000000, -0.0000195600000000, 0.0003431800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003132100000000 ] - [ -0.0000169400000000, 0.0000097800000000, 0.0003431800000000 ] - [ 0.0000169400000000, 0.0000097800000000, 0.0003431800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007310900000000 ] - [ 0.0000000000000000, -0.0000501600000000, 0.0007740000000000 ] - [ 0.0000434400000000, 0.0000250800000000, 0.0007740000000000 ] - [ -0.0000434400000000, 0.0000250800000000, 0.0007740000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006063200000000 ] - [ 0.0000000000000000, 0.0000198100000000, 0.0005552500000000 ] - [ -0.0000171600000000, -0.0000099000000000, 0.0005552500000000 ] - [ 0.0000171600000000, -0.0000099000000000, 0.0005552500000000 ] - [ 0.0000000000000000, -0.0001247000000000, 0.0008272500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007262700000000 ] - [ -0.0001079900000000, 0.0000623500000000, 0.0008272500000000 ] - [ 0.0001079900000000, 0.0000623500000000, 0.0008272500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006798000000000 ] - [ 0.0000000000000000, -0.0000420800000000, 0.0008378600000000 ] - [ 0.0000364400000000, 0.0000210400000000, 0.0008378600000000 ] - [ -0.0000364400000000, 0.0000210400000000, 0.0008378600000000 ] - [ 0.0000000000000000, 0.0045663000000000, 0.0047681000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007213500000000 ] - [ 0.0039545300000000, -0.0022831500000000, 0.0047681000000000 ] - [ -0.0039545300000000, -0.0022831500000000, 0.0047681000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1016300700000000 ] - [ 0.0000000000000000, -0.0008259700000000, -0.0026305000000000 ] - [ 0.0007153100000000, 0.0004129900000000, -0.0026305000000000 ] - [ -0.0007153100000000, 0.0004129900000000, -0.0026305000000000 ] - [ 0.0000164500000000, -0.0000095000000000, 0.0002906300000000 ] - [ -0.0000164500000000, -0.0000095000000000, 0.0002906300000000 ] - [ 0.0000000000000000, 0.0000189900000000, 0.0002906300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018144100000000 ] - [ 0.0000000000000000, 0.0000199400000000, 0.0009317900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009788800000000 ] - [ 0.0000172700000000, -0.0000099700000000, 0.0009317900000000 ] - [ -0.0000172700000000, -0.0000099700000000, 0.0009317900000000 ] - [ 0.0000065700000000, -0.0000037900000000, 0.0005551900000000 ] - [ -0.0000065700000000, -0.0000037900000000, 0.0005551900000000 ] - [ 0.0000000000000000, 0.0000075900000000, 0.0005551900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004956400000000 ] - [ 0.0000000000000000, -0.0023967600000000, 0.0047706500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009286400000000 ] - [ -0.0020756500000000, 0.0011983800000000, 0.0047706500000000 ] - [ 0.0020756500000000, 0.0011983800000000, 0.0047706500000000 ] - [ -0.0000152500000000, 0.0000088100000000, 0.0004742300000000 ] - [ 0.0000152500000000, 0.0000088100000000, 0.0004742300000000 ] - [ 0.0000000000000000, -0.0000176100000000, 0.0004742300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004786700000000 ] - [ -0.0000724800000000, 0.0000418400000000, -0.0002237100000000 ] - [ 0.0000724800000000, 0.0000418400000000, -0.0002237100000000 ] - [ 0.0000000000000000, -0.0000836900000000, -0.0002237100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012987300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000449400000000 ] - [ 0.0000000000000000, -0.0000178800000000, 0.0000070100000000 ] - [ 0.0000154900000000, 0.0000089400000000, 0.0000070100000000 ] - [ -0.0000154900000000, 0.0000089400000000, 0.0000070100000000 ] - [ 0.0000000000000000, 0.0000373400000000, 0.0008687700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008808000000000 ] - [ 0.0000323400000000, -0.0000186700000000, 0.0008687700000000 ] - [ -0.0000323400000000, -0.0000186700000000, 0.0008687700000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000037700000000, 0.0004592800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004807800000000 ] - [ -0.0000032700000000, 0.0000018900000000, 0.0004592800000000 ] - [ 0.0000032700000000, 0.0000018900000000, 0.0004592800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001162300000000 ] - [ 0.0000000000000000, 0.0000457900000000, -0.0000778900000000 ] - [ -0.0000396500000000, -0.0000228900000000, -0.0000778900000000 ] - [ 0.0000396500000000, -0.0000228900000000, -0.0000778900000000 ] - [ 0.0000005200000000, -0.0000003000000000, 0.0001370500000000 ] - [ -0.0000005200000000, -0.0000003000000000, 0.0001370500000000 ] - [ 0.0000000000000000, 0.0000006000000000, 0.0001370500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001373900000000 ] - [ 0.0000000000000000, -0.0005511400000000, 0.0002232100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000022000000000 ] - [ -0.0004773000000000, 0.0002755700000000, 0.0002232100000000 ] - [ 0.0004773000000000, 0.0002755700000000, 0.0002232100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002540300000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0002544100000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0002544100000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0002544100000000 ] - [ 0.0000000000000000, 0.0000025200000000, -0.0000357200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000364300000000 ] - [ 0.0000021800000000, -0.0000012600000000, -0.0000357200000000 ] - [ -0.0000021800000000, -0.0000012600000000, -0.0000357200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006999900000000 ] - [ 0.0000000000000000, -0.0000005900000000, 0.0007012500000000 ] - [ 0.0000005100000000, 0.0000002900000000, 0.0007012500000000 ] - [ -0.0000005100000000, 0.0000002900000000, 0.0007012500000000 ] - [ -0.0000591900000000, 0.0000341700000000, 0.0004498600000000 ] - [ 0.0000591900000000, 0.0000341700000000, 0.0004498600000000 ] - [ 0.0000000000000000, -0.0000683400000000, 0.0004498600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010059200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004378000000000 ] - [ 0.0000000000000000, 0.0000272700000000, 0.0005138400000000 ] - [ -0.0000236200000000, -0.0000136400000000, 0.0005138400000000 ] - [ 0.0000236200000000, -0.0000136400000000, 0.0005138400000000 ] - [ -0.0000151700000000, 0.0000087600000000, 0.0003503400000000 ] - [ 0.0000151700000000, 0.0000087600000000, 0.0003503400000000 ] - [ 0.0000000000000000, -0.0000175100000000, 0.0003503400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003492100000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0003327800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003329600000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0003327800000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0003327800000000 ] - [ 0.0000000000000000, -0.0132115900000000, -0.0099888800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025904400000000 ] - [ -0.0114415700000000, 0.0066058000000000, -0.0099888800000000 ] - [ 0.0114415700000000, 0.0066058000000000, -0.0099888800000000 ] - [ 0.0000010700000000, -0.0000006200000000, 0.0001891900000000 ] - [ -0.0000010700000000, -0.0000006200000000, 0.0001891900000000 ] - [ 0.0000000000000000, 0.0000012400000000, 0.0001891900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001855800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0450117700000000 ] - [ 0.0000000000000000, -0.0008539000000000, -0.0026125400000000 ] - [ 0.0007395000000000, 0.0004269500000000, -0.0026125400000000 ] - [ -0.0007395000000000, 0.0004269500000000, -0.0026125400000000 ] - [ 0.0000000000000000, 0.0008494500000000, 0.0009157800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004835800000000 ] - [ 0.0007356500000000, -0.0004247300000000, 0.0009157800000000 ] - [ -0.0007356500000000, -0.0004247300000000, 0.0009157800000000 ] - [ -0.0009369100000000, 0.0005409200000000, -0.0003668800000000 ] - [ 0.0009369100000000, 0.0005409200000000, -0.0003668800000000 ] - [ 0.0000000000000000, -0.0010818500000000, -0.0003668800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012605700000000 ] - [ 0.0000027100000000, -0.0000015600000000, -0.0000131700000000 ] - [ -0.0000027100000000, -0.0000015600000000, -0.0000131700000000 ] - [ 0.0000000000000000, 0.0000031300000000, -0.0000131700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000078000000000 ] - [ 0.0000000000000000, -0.0000011200000000, -0.0006767800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006802100000000 ] - [ -0.0000009700000000, 0.0000005600000000, -0.0006767800000000 ] - [ 0.0000009700000000, 0.0000005600000000, -0.0006767800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001939600000000 ] - [ 0.0000000000000000, -0.0000012800000000, -0.0001933100000000 ] - [ 0.0000011000000000, 0.0000006400000000, -0.0001933100000000 ] - [ -0.0000011000000000, 0.0000006400000000, -0.0001933100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003626200000000 ] - [ 0.0000000000000000, 0.0000004100000000, -0.0003611200000000 ] - [ -0.0000003600000000, -0.0000002100000000, -0.0003611200000000 ] - [ 0.0000003600000000, -0.0000002100000000, -0.0003611200000000 ] - [ 0.0000000000000000, 0.0001134400000000, -0.0002187200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001171200000000 ] - [ 0.0000982400000000, -0.0000567200000000, -0.0002187200000000 ] - [ -0.0000982400000000, -0.0000567200000000, -0.0002187200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000131200000000 ] - [ 0.0000000000000000, 0.0000545300000000, -0.0001915700000000 ] - [ -0.0000472300000000, -0.0000272700000000, -0.0001915700000000 ] - [ 0.0000472300000000, -0.0000272700000000, -0.0001915700000000 ] - [ 0.0000000000000000, -0.0046183600000000, -0.0037413900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018258500000000 ] - [ -0.0039996200000000, 0.0023091800000000, -0.0037413900000000 ] - [ 0.0039996200000000, 0.0023091800000000, -0.0037413900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0991883500000000 ] - [ 0.0000000000000000, 0.0008144000000000, 0.0031099700000000 ] - [ -0.0007052900000000, -0.0004072000000000, 0.0031099700000000 ] - [ 0.0007052900000000, -0.0004072000000000, 0.0031099700000000 ] - [ -0.0000300200000000, 0.0000173300000000, 0.0000653000000000 ] - [ 0.0000300200000000, 0.0000173300000000, 0.0000653000000000 ] - [ 0.0000000000000000, -0.0000346700000000, 0.0000653000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014438400000000 ] - [ 0.0000000000000000, -0.0000043800000000, -0.0000312300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000854700000000 ] - [ -0.0000037900000000, 0.0000021900000000, -0.0000312300000000 ] - [ 0.0000037900000000, 0.0000021900000000, -0.0000312300000000 ] - [ -0.0000002000000000, 0.0000001200000000, -0.0003134900000000 ] - [ 0.0000002000000000, 0.0000001200000000, -0.0003134900000000 ] - [ 0.0000000000000000, -0.0000002300000000, -0.0003134900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003151000000000 ] - [ 0.0000000000000000, 0.0023495900000000, -0.0038457700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017646000000000 ] - [ 0.0020348000000000, -0.0011747900000000, -0.0038457700000000 ] - [ -0.0020348000000000, -0.0011747900000000, -0.0038457700000000 ] - [ 0.0000015000000000, -0.0000008700000000, -0.0005103100000000 ] - [ -0.0000015000000000, -0.0000008700000000, -0.0005103100000000 ] - [ 0.0000000000000000, 0.0000017300000000, -0.0005103100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005004000000000 ] - [ 0.0000686500000000, -0.0000396400000000, -0.0004497200000000 ] - [ -0.0000686500000000, -0.0000396400000000, -0.0004497200000000 ] - [ 0.0000000000000000, 0.0000792700000000, -0.0004497200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019721500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009068500000000 ] - [ 0.0000000000000000, -0.0000064100000000, -0.0008581000000000 ] - [ 0.0000055600000000, 0.0000032100000000, -0.0008581000000000 ] - [ -0.0000055600000000, 0.0000032100000000, -0.0008581000000000 ] - [ 0.0000000000000000, 0.0000004800000000, -0.0000536600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000530000000000 ] - [ 0.0000004200000000, -0.0000002400000000, -0.0000536600000000 ] - [ -0.0000004200000000, -0.0000002400000000, -0.0000536600000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000121800000000, 0.0000442300000000, 0.0000650500000000 ] - [ -0.0000150600000000, -0.0000366600000000, -0.0000745400000000 ] - [ 0.0001085400000000, 0.0000104400000000, -0.0000013900000000 ] - [ -0.0000836000000000, 0.0000085500000000, -0.0000053600000000 ] - [ -0.0000095500000000, 0.0000111800000000, -0.0005406100000000 ] - [ -0.0000135300000000, 0.0000081300000000, -0.0005439700000000 ] - [ -0.0000093700000000, 0.0000053100000000, -0.0005444300000000 ] - [ -0.0000142100000000, 0.0000031800000000, -0.0005432800000000 ] - [ -0.0000094000000000, 0.0000113800000000, -0.0003306500000000 ] - [ -0.0000133700000000, 0.0000100000000000, -0.0003361900000000 ] - [ -0.0000108900000000, 0.0000044400000000, -0.0003349300000000 ] - [ -0.0000127100000000, 0.0000026400000000, -0.0003351200000000 ] - [ -0.0000104700000000, 0.0000044200000000, -0.0002842500000000 ] - [ -0.0000124000000000, 0.0000043300000000, -0.0002893500000000 ] - [ -0.0000115300000000, 0.0000115000000000, -0.0002874600000000 ] - [ -0.0000113800000000, 0.0000102500000000, -0.0002914100000000 ] - [ -0.0000123700000000, 0.0000037700000000, -0.0002190100000000 ] - [ -0.0000102900000000, 0.0000128500000000, -0.0002109700000000 ] - [ -0.0000187100000000, 0.0000046300000000, -0.0002179300000000 ] - [ -0.0000033600000000, 0.0000060500000000, -0.0002171400000000 ] - [ -0.0000075900000000, 0.0000050600000000, -0.0005001300000000 ] - [ -0.0000149400000000, 0.0000016500000000, -0.0004988500000000 ] - [ -0.0000084800000000, 0.0000130800000000, -0.0004969300000000 ] - [ -0.0000144100000000, 0.0000087900000000, -0.0004981800000000 ] - [ -0.0000093700000000, 0.0000049200000000, 0.0002341000000000 ] - [ -0.0000136400000000, 0.0000045400000000, 0.0002333000000000 ] - [ -0.0000111400000000, 0.0000103300000000, 0.0002377100000000 ] - [ -0.0000119900000000, 0.0000076700000000, 0.0002356200000000 ] - [ 0.0029656100000000, -0.0000131600000000, 0.0000034500000000 ] - [ -0.0012019700000000, 0.0000068700000000, 0.0000946000000000 ] - [ 0.0000157100000000, 0.0007081400000000, 0.0000232800000000 ] - [ 0.0000108300000000, -0.0006950700000000, 0.0001754700000000 ] - [ 0.0002668600000000, -0.0001466800000000, 0.0010889700000000 ] - [ 0.0002617300000000, 0.0001615500000000, -0.0010527900000000 ] - [ -0.0000029800000000, 0.0000088100000000, 0.0000217500000000 ] - [ -0.0001032500000000, 0.0000055600000000, 0.0000194200000000 ] - [ -0.0000088800000000, 0.0000059900000000, -0.0001366300000000 ] - [ -0.0000149900000000, 0.0000081000000000, -0.0001347900000000 ] - [ -0.0000137100000000, 0.0000087900000000, -0.0001438600000000 ] - [ -0.0000099400000000, 0.0000056800000000, -0.0001408800000000 ] - [ -0.0000155000000000, 0.0000071600000000, -0.0001395000000000 ] - [ -0.0000074700000000, 0.0000083600000000, -0.0001296300000000 ] - [ -0.0000119500000000, 0.0000036100000000, -0.0001391800000000 ] - [ -0.0000104800000000, 0.0000084500000000, -0.0001367100000000 ] - [ 0.0000055000000000, -0.0000556500000000, -0.0002701200000000 ] - [ 0.0000058400000000, 0.0000406000000000, -0.0001020600000000 ] - [ -0.0000320000000000, -0.0000138500000000, -0.0001832900000000 ] - [ 0.0000883700000000, -0.0000134500000000, -0.0001848200000000 ] - [ -0.0000206700000000, 0.0000049900000000, -0.0002811100000000 ] - [ -0.0000027900000000, 0.0000063100000000, -0.0002827400000000 ] - [ -0.0000103200000000, 0.0000047600000000, -0.0003197700000000 ] - [ -0.0000087200000000, 0.0000126700000000, -0.0002516600000000 ] - [ -0.0000216700000000, 0.0004135900000000, -0.0001978600000000 ] - [ -0.0000125800000000, -0.0003949900000000, 0.0002532700000000 ] - [ 0.0006830000000000, 0.0000020600000000, 0.0000321300000000 ] - [ -0.0015562100000000, 0.0000074100000000, 0.0000276600000000 ] - [ 0.0292206800000000, 0.0158755200000000, 0.0124740000000000 ] - [ 0.0304477100000000, -0.0167875900000000, -0.0129506300000000 ] - [ -0.0004814000000000, 0.0000017000000000, 0.0000812500000000 ] - [ 0.0015525900000000, -0.0000926500000000, 0.0000940400000000 ] - [ 0.0000002900000000, -0.0000086800000000, -0.0007174300000000 ] - [ 0.0000323400000000, -0.0000095600000000, -0.0007163000000000 ] - [ 0.0000192300000000, -0.0000199200000000, -0.0007268500000000 ] - [ 0.0000185100000000, -0.0000042800000000, -0.0007147000000000 ] - [ -0.0000087300000000, 0.0000078900000000, 0.0004497700000000 ] - [ 0.0000262800000000, 0.0000453100000000, 0.0004525700000000 ] - [ -0.0000245600000000, -0.0000479900000000, 0.0004306800000000 ] - [ 0.0000419300000000, -0.0000283600000000, 0.0004214000000000 ] - [ 0.0000154200000000, -0.0000054300000000, -0.0001890400000000 ] - [ 0.0000017200000000, 0.0000002800000000, -0.0002102000000000 ] - [ 0.0000037400000000, -0.0000043900000000, -0.0001523800000000 ] - [ 0.0000142400000000, -0.0000123300000000, -0.0001877500000000 ] - [ 0.0000171500000000, -0.0000004300000000, 0.0002570700000000 ] - [ 0.0000012700000000, -0.0000254700000000, 0.0002717600000000 ] - [ 0.0000296600000000, 0.0000062200000000, 0.0002649400000000 ] - [ -0.0000113200000000, -0.0000026400000000, 0.0002630800000000 ] - [ 0.0000054600000000, -0.0000110000000000, 0.0001031300000000 ] - [ 0.0000132100000000, 0.0000004500000000, 0.0000830300000000 ] - [ -0.0000014200000000, -0.0000093100000000, 0.0000933400000000 ] - [ 0.0000227800000000, -0.0000030500000000, 0.0000832400000000 ] - [ 0.0000059000000000, 0.0000008900000000, 0.0002861900000000 ] - [ 0.0000121800000000, 0.0000007500000000, 0.0002861400000000 ] - [ 0.0000087600000000, -0.0000126500000000, 0.0002846200000000 ] - [ 0.0000095300000000, -0.0000103900000000, 0.0002826900000000 ] - [ 0.0022051100000000, -0.0015397400000000, -0.0036535100000000 ] - [ 0.0022134800000000, 0.0015274900000000, 0.0043587900000000 ] - [ -0.0004471000000000, -0.0000043600000000, 0.0003491800000000 ] - [ 0.0000275300000000, 0.0000013400000000, 0.0003494400000000 ] - [ 0.0000074400000000, 0.0000055000000000, 0.0004995100000000 ] - [ 0.0000079100000000, -0.0000151700000000, 0.0005575100000000 ] - [ 0.0000034800000000, 0.0000055100000000, 0.0005312700000000 ] - [ -0.0000096300000000, 0.0000072700000000, 0.0005265100000000 ] - [ -0.0000100400000000, -0.0000416900000000, 0.0002597100000000 ] - [ 0.0000003900000000, 0.0000444400000000, 0.0001999300000000 ] - [ -0.0000800400000000, -0.0000016500000000, 0.0002350000000000 ] - [ 0.0003645600000000, 0.0000025500000000, 0.0002328500000000 ] - [ -0.0962382900000000, 0.0010478800000000, 0.0009089600000000 ] - [ 0.0166111500000000, -0.0000019200000000, 0.0001727900000000 ] - [ 0.0044245500000000, -0.0070468200000000, -0.0005027500000000 ] - [ 0.0044136000000000, 0.0070329400000000, 0.0008309500000000 ] - [ 0.0000083700000000, 0.0000445800000000, 0.0003398700000000 ] - [ 0.0000059800000000, -0.0000627200000000, 0.0005907700000000 ] - [ 0.0004319900000000, -0.0000021300000000, 0.0004697300000000 ] - [ -0.0000851500000000, -0.0000033200000000, 0.0004701200000000 ] - [ 0.0000166800000000, -0.0000061800000000, 0.0001583400000000 ] - [ 0.0000011800000000, -0.0000113600000000, 0.0001531200000000 ] - [ 0.0000141500000000, 0.0000028600000000, 0.0001605100000000 ] - [ 0.0000037100000000, -0.0000061800000000, 0.0001405600000000 ] - [ 0.0022008400000000, 0.0015082200000000, 0.0024941100000000 ] - [ 0.0021988600000000, -0.0015362200000000, -0.0016573500000000 ] - [ 0.0000262700000000, 0.0000006000000000, 0.0004282400000000 ] - [ -0.0004391200000000, -0.0000097000000000, 0.0004324300000000 ] - [ 0.0000017400000000, -0.0000017200000000, -0.0000218000000000 ] - [ 0.0000129800000000, -0.0000013500000000, -0.0000190000000000 ] - [ 0.0000222700000000, -0.0000035600000000, 0.0000684700000000 ] - [ 0.0000251800000000, -0.0000150400000000, -0.0001105500000000 ] - [ 0.0000121500000000, -0.0000063000000000, -0.0003332500000000 ] - [ 0.0000078000000000, -0.0000036900000000, -0.0003341100000000 ] - [ 0.0000068300000000, -0.0000052600000000, -0.0003301700000000 ] - [ 0.0000102300000000, -0.0000064700000000, -0.0003233900000000 ] - [ -0.0000046200000000, -0.0000198000000000, -0.0004270400000000 ] - [ 0.0000229300000000, -0.0000218600000000, -0.0004239400000000 ] - [ 0.0000101000000000, 0.0000017000000000, -0.0004200800000000 ] - [ 0.0000076000000000, 0.0000170000000000, -0.0004230800000000 ] - [ 0.0000187800000000, -0.0000005400000000, 0.0004384700000000 ] - [ -0.0000018400000000, 0.0000024400000000, 0.0004403400000000 ] - [ 0.0000059000000000, -0.0000057100000000, 0.0004296600000000 ] - [ 0.0000110400000000, -0.0000180600000000, 0.0004389100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000583500000000, -0.0000336900000000, -0.0003320100000000 ] - [ 0.0000583500000000, -0.0000336900000000, -0.0003320100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008706000000000 ] - [ 0.0000000000000000, 0.0000673800000000, -0.0003320100000000 ] - [ -0.0000051300000000, 0.0000029600000000, -0.0010262600000000 ] - [ 0.0000051300000000, 0.0000029600000000, -0.0010262600000000 ] - [ 0.0000000000000000, -0.0000059200000000, -0.0010262600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010228300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008072100000000 ] - [ 0.0000000000000000, 0.0000019000000000, -0.0008037600000000 ] - [ -0.0000016500000000, -0.0000009500000000, -0.0008037600000000 ] - [ 0.0000016500000000, -0.0000009500000000, -0.0008037600000000 ] - [ -0.0000170300000000, -0.0000098300000000, -0.0007810000000000 ] - [ 0.0000170300000000, -0.0000098300000000, -0.0007810000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007772200000000 ] - [ 0.0000000000000000, 0.0000196600000000, -0.0007810000000000 ] - [ 0.0000038800000000, -0.0000022400000000, -0.0006735600000000 ] - [ -0.0000038800000000, -0.0000022400000000, -0.0006735600000000 ] - [ 0.0000000000000000, 0.0000044800000000, -0.0006735600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006916200000000 ] - [ -0.0000013000000000, -0.0000007500000000, -0.0009599100000000 ] - [ 0.0000013000000000, -0.0000007500000000, -0.0009599100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009619600000000 ] - [ 0.0000000000000000, 0.0000015000000000, -0.0009599100000000 ] - [ -0.0000021700000000, 0.0000012500000000, -0.0002248200000000 ] - [ 0.0000021700000000, 0.0000012500000000, -0.0002248200000000 ] - [ 0.0000000000000000, -0.0000025100000000, -0.0002248200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002235000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0484554400000000 ] - [ 0.0000000000000000, 0.0008105000000000, 0.0027019400000000 ] - [ -0.0007019200000000, -0.0004052500000000, 0.0027019400000000 ] - [ 0.0007019200000000, -0.0004052500000000, 0.0027019400000000 ] - [ -0.0007180600000000, 0.0004145700000000, -0.0007634200000000 ] - [ 0.0007180600000000, 0.0004145700000000, -0.0007634200000000 ] - [ 0.0000000000000000, -0.0008291400000000, -0.0007634200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005701600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005863100000000 ] - [ 0.0000000000000000, 0.0000043600000000, -0.0005902000000000 ] - [ -0.0000037800000000, -0.0000021800000000, -0.0005902000000000 ] - [ 0.0000037800000000, -0.0000021800000000, -0.0005902000000000 ] - [ 0.0000050800000000, 0.0000029400000000, -0.0006029800000000 ] - [ -0.0000050800000000, 0.0000029400000000, -0.0006029800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006011500000000 ] - [ 0.0000000000000000, -0.0000058700000000, -0.0006029800000000 ] - [ 0.0004734500000000, 0.0002733400000000, -0.0007153800000000 ] - [ -0.0004734500000000, 0.0002733400000000, -0.0007153800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005008300000000 ] - [ 0.0000000000000000, -0.0005466900000000, -0.0007153800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006849800000000 ] - [ 0.0000000000000000, -0.0000238100000000, -0.0007634200000000 ] - [ 0.0000206200000000, 0.0000119000000000, -0.0007634200000000 ] - [ -0.0000206200000000, 0.0000119000000000, -0.0007634200000000 ] - [ -0.0009188900000000, 0.0005305200000000, -0.0003345700000000 ] - [ 0.0009188900000000, 0.0005305200000000, -0.0003345700000000 ] - [ 0.0000000000000000, -0.0010610500000000, -0.0003345700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005569200000000 ] - [ 0.0113009600000000, 0.0065246100000000, 0.0100571800000000 ] - [ -0.0113009600000000, 0.0065246100000000, 0.0100571800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025401000000000 ] - [ 0.0000000000000000, -0.0130492300000000, 0.0100571800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011782200000000 ] - [ 0.0000000000000000, 0.0000482600000000, -0.0012124000000000 ] - [ -0.0000418000000000, -0.0000241300000000, -0.0012124000000000 ] - [ 0.0000418000000000, -0.0000241300000000, -0.0012124000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009180300000000 ] - [ 0.0000000000000000, -0.0000009800000000, 0.0009192500000000 ] - [ 0.0000008500000000, 0.0000004900000000, 0.0009192500000000 ] - [ -0.0000008500000000, 0.0000004900000000, 0.0009192500000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0002464000000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0002464000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002462900000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0002464000000000 ] - [ 0.0000009900000000, -0.0000005700000000, 0.0007395000000000 ] - [ -0.0000009900000000, -0.0000005700000000, 0.0007395000000000 ] - [ 0.0000000000000000, 0.0000011400000000, 0.0007395000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007385700000000 ] - [ 0.0000034700000000, -0.0000020000000000, 0.0005586900000000 ] - [ -0.0000034700000000, -0.0000020000000000, 0.0005586900000000 ] - [ 0.0000000000000000, 0.0000040000000000, 0.0005586900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006094700000000 ] - [ 0.0000039500000000, 0.0000022800000000, 0.0007435200000000 ] - [ -0.0000039500000000, 0.0000022800000000, 0.0007435200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007413200000000 ] - [ 0.0000000000000000, -0.0000045600000000, 0.0007435200000000 ] - [ -0.0020948100000000, 0.0012094400000000, 0.0045671600000000 ] - [ 0.0020948100000000, 0.0012094400000000, 0.0045671600000000 ] - [ 0.0000000000000000, -0.0024188800000000, 0.0045671600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009131100000000 ] - [ -0.0000971000000000, -0.0000560600000000, 0.0010291000000000 ] - [ 0.0000971000000000, -0.0000560600000000, 0.0010291000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009236100000000 ] - [ 0.0000000000000000, 0.0001121200000000, 0.0010291000000000 ] - [ 0.0000692100000000, -0.0000399600000000, 0.0003629800000000 ] - [ -0.0000692100000000, -0.0000399600000000, 0.0003629800000000 ] - [ 0.0000000000000000, 0.0000799100000000, 0.0003629800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018686000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1022093800000000 ] - [ 0.0000000000000000, 0.0007703800000000, -0.0026019700000000 ] - [ -0.0006671700000000, -0.0003851900000000, -0.0026019700000000 ] - [ 0.0006671700000000, -0.0003851900000000, -0.0026019700000000 ] - [ -0.0000269000000000, -0.0000155300000000, 0.0005349200000000 ] - [ 0.0000269000000000, -0.0000155300000000, 0.0005349200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020101600000000 ] - [ 0.0000000000000000, 0.0000310600000000, 0.0005349200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006247000000000 ] - [ 0.0000000000000000, -0.0000017400000000, 0.0006217900000000 ] - [ 0.0000015100000000, 0.0000008700000000, 0.0006217900000000 ] - [ -0.0000015100000000, 0.0000008700000000, 0.0006217900000000 ] - [ 0.0039688400000000, 0.0022914100000000, 0.0046308800000000 ] - [ -0.0039688400000000, 0.0022914100000000, 0.0046308800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008023000000000 ] - [ 0.0000000000000000, -0.0045828200000000, 0.0046308800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002959700000000 ] - [ 0.0000000000000000, -0.0000532300000000, 0.0004665100000000 ] - [ 0.0000461000000000, 0.0000266200000000, 0.0004665100000000 ] - [ -0.0000461000000000, 0.0000266200000000, 0.0004665100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001785400000000 ] - [ 0.0000000000000000, -0.0000058000000000, 0.0001312400000000 ] - [ 0.0000050200000000, 0.0000029000000000, 0.0001312400000000 ] - [ -0.0000050200000000, 0.0000029000000000, 0.0001312400000000 ] - [ 0.0000021000000000, -0.0000012100000000, 0.0000637300000000 ] - [ -0.0000021000000000, -0.0000012100000000, 0.0000637300000000 ] - [ 0.0000000000000000, 0.0000024300000000, 0.0000637300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000683600000000 ] - [ 0.0000024900000000, 0.0000014400000000, 0.0008815900000000 ] - [ -0.0000024900000000, 0.0000014400000000, 0.0008815900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008727700000000 ] - [ 0.0000000000000000, -0.0000028700000000, 0.0008815900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000558800000000, 0.0000322600000000, 0.0003297200000000 ] - [ -0.0000558800000000, 0.0000322600000000, 0.0003297200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008668200000000 ] - [ 0.0000000000000000, -0.0000645200000000, 0.0003297200000000 ] - [ 0.0000011300000000, -0.0000006500000000, -0.0000970100000000 ] - [ -0.0000011300000000, -0.0000006500000000, -0.0000970100000000 ] - [ 0.0000000000000000, 0.0000013000000000, -0.0000970100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000981400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001291200000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0001304500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001304500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001304500000000 ] - [ 0.0000159200000000, 0.0000091900000000, 0.0001503700000000 ] - [ -0.0000159200000000, 0.0000091900000000, 0.0001503700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001421700000000 ] - [ 0.0000000000000000, -0.0000183800000000, 0.0001503700000000 ] - [ -0.0000030700000000, 0.0000017700000000, 0.0002431000000000 ] - [ 0.0000030700000000, 0.0000017700000000, 0.0002431000000000 ] - [ 0.0000000000000000, -0.0000035400000000, 0.0002431000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002638000000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0000416400000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0000416400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000421000000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0000416400000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0006949300000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0006949300000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0006949300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006949200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0456605600000000 ] - [ 0.0000000000000000, -0.0008149500000000, -0.0024702300000000 ] - [ 0.0007057600000000, 0.0004074700000000, -0.0024702300000000 ] - [ -0.0007057600000000, 0.0004074700000000, -0.0024702300000000 ] - [ 0.0007121800000000, -0.0004111800000000, 0.0008144500000000 ] - [ -0.0007121800000000, -0.0004111800000000, 0.0008144500000000 ] - [ 0.0000000000000000, 0.0008223600000000, 0.0008144500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005206400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003419800000000 ] - [ 0.0000000000000000, -0.0000004500000000, 0.0003434600000000 ] - [ 0.0000003900000000, 0.0000002200000000, 0.0003434600000000 ] - [ -0.0000003900000000, 0.0000002200000000, 0.0003434600000000 ] - [ -0.0000006100000000, -0.0000003500000000, 0.0003270700000000 ] - [ 0.0000006100000000, -0.0000003500000000, 0.0003270700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003234400000000 ] - [ 0.0000000000000000, 0.0000007000000000, 0.0003270700000000 ] - [ -0.0004753400000000, -0.0002744400000000, 0.0003546700000000 ] - [ 0.0004753400000000, -0.0002744400000000, 0.0003546700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001357700000000 ] - [ 0.0000000000000000, 0.0005488800000000, 0.0003546700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001282400000000 ] - [ 0.0000000000000000, 0.0000263400000000, 0.0002012300000000 ] - [ -0.0000228100000000, -0.0000131700000000, 0.0002012300000000 ] - [ 0.0000228100000000, -0.0000131700000000, 0.0002012300000000 ] - [ 0.0009215300000000, -0.0005320500000000, 0.0004291600000000 ] - [ -0.0009215300000000, -0.0005320500000000, 0.0004291600000000 ] - [ 0.0000000000000000, 0.0010641000000000, 0.0004291600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004684300000000 ] - [ -0.0114493800000000, -0.0066103000000000, -0.0097310500000000 ] - [ 0.0114493800000000, -0.0066103000000000, -0.0097310500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023564100000000 ] - [ 0.0000000000000000, 0.0132206000000000, -0.0097310500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003010200000000 ] - [ 0.0000000000000000, -0.0000451700000000, -0.0002642000000000 ] - [ 0.0000391200000000, 0.0000225800000000, -0.0002642000000000 ] - [ -0.0000391200000000, 0.0000225800000000, -0.0002642000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000035500000000 ] - [ 0.0000000000000000, 0.0000015900000000, -0.0000055200000000 ] - [ -0.0000013800000000, -0.0000007900000000, -0.0000055200000000 ] - [ 0.0000013800000000, -0.0000007900000000, -0.0000055200000000 ] - [ 0.0000005700000000, 0.0000003300000000, -0.0006705800000000 ] - [ -0.0000005700000000, 0.0000003300000000, -0.0006705800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006697200000000 ] - [ 0.0000000000000000, -0.0000006500000000, -0.0006705800000000 ] - [ 0.0000006400000000, -0.0000003700000000, -0.0001865800000000 ] - [ -0.0000006400000000, -0.0000003700000000, -0.0001865800000000 ] - [ 0.0000000000000000, 0.0000007400000000, -0.0001865800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001864300000000 ] - [ -0.0000036200000000, 0.0000020900000000, -0.0003415900000000 ] - [ 0.0000036200000000, 0.0000020900000000, -0.0003415900000000 ] - [ 0.0000000000000000, -0.0000041800000000, -0.0003415900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003945100000000 ] - [ -0.0000032800000000, -0.0000018900000000, -0.0001875400000000 ] - [ 0.0000032800000000, -0.0000018900000000, -0.0001875400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001841600000000 ] - [ 0.0000000000000000, 0.0000037900000000, -0.0001875400000000 ] - [ 0.0020497700000000, -0.0011834300000000, -0.0038497300000000 ] - [ -0.0020497700000000, -0.0011834300000000, -0.0038497300000000 ] - [ 0.0000000000000000, 0.0023668700000000, -0.0038497300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015592600000000 ] - [ 0.0000973400000000, 0.0000562000000000, 0.0000518900000000 ] - [ -0.0000973400000000, 0.0000562000000000, 0.0000518900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001566000000000 ] - [ 0.0000000000000000, -0.0001123900000000, 0.0000518900000000 ] - [ -0.0000662600000000, 0.0000382500000000, 0.0001414400000000 ] - [ 0.0000662600000000, 0.0000382500000000, 0.0001414400000000 ] - [ 0.0000000000000000, -0.0000765100000000, 0.0001414400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013781800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0995801800000000 ] - [ 0.0000000000000000, -0.0007655700000000, 0.0029470700000000 ] - [ 0.0006630000000000, 0.0003827800000000, 0.0029470700000000 ] - [ -0.0006630000000000, 0.0003827800000000, 0.0029470700000000 ] - [ 0.0000266600000000, 0.0000153900000000, 0.0003129100000000 ] - [ -0.0000266600000000, 0.0000153900000000, 0.0003129100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011511000000000 ] - [ 0.0000000000000000, -0.0000307900000000, 0.0003129100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003086100000000 ] - [ 0.0000000000000000, -0.0000011400000000, -0.0003075100000000 ] - [ 0.0000009900000000, 0.0000005700000000, -0.0003075100000000 ] - [ -0.0000009900000000, 0.0000005700000000, -0.0003075100000000 ] - [ -0.0040076400000000, -0.0023138100000000, -0.0037961800000000 ] - [ 0.0040076400000000, -0.0023138100000000, -0.0037961800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017033200000000 ] - [ 0.0000000000000000, 0.0046276300000000, -0.0037961800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003736000000000 ] - [ 0.0000000000000000, 0.0000538800000000, -0.0005435900000000 ] - [ -0.0000466600000000, -0.0000269400000000, -0.0005435900000000 ] - [ 0.0000466600000000, -0.0000269400000000, -0.0005435900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008435200000000 ] - [ 0.0000000000000000, 0.0000033400000000, -0.0007944600000000 ] - [ -0.0000028900000000, -0.0000016700000000, -0.0007944600000000 ] - [ 0.0000028900000000, -0.0000016700000000, -0.0007944600000000 ] - [ 0.0000005100000000, -0.0000002900000000, -0.0008621700000000 ] - [ -0.0000005100000000, -0.0000002900000000, -0.0008621700000000 ] - [ 0.0000000000000000, 0.0000005900000000, -0.0008621700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008640200000000 ] - [ -0.0000013700000000, -0.0000007900000000, -0.0000489600000000 ] - [ 0.0000013700000000, -0.0000007900000000, -0.0000489600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000410600000000 ] - [ 0.0000000000000000, 0.0000015800000000, -0.0000489600000000 ]- atom: 101 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0029662100000000, -0.0000206800000000, -0.0000849700000000 ] - [ -0.0011982100000000, 0.0000056900000000, 0.0000005400000000 ] - [ 0.0000105000000000, 0.0007098100000000, -0.0000663900000000 ] - [ 0.0000158300000000, -0.0006901900000000, 0.0000836000000000 ] - [ -0.0000112200000000, 0.0000077200000000, -0.0005702000000000 ] - [ -0.0000119200000000, 0.0000073300000000, -0.0005696300000000 ] - [ -0.0000117000000000, 0.0000058500000000, -0.0005654200000000 ] - [ -0.0000118700000000, 0.0000062000000000, -0.0005674600000000 ] - [ -0.0000115700000000, 0.0000115000000000, -0.0003361100000000 ] - [ -0.0000122100000000, 0.0000086800000000, -0.0003412100000000 ] - [ -0.0000093600000000, 0.0000040300000000, -0.0003411100000000 ] - [ -0.0000141300000000, 0.0000042400000000, -0.0003340500000000 ] - [ -0.0000103800000000, 0.0000067300000000, -0.0003209000000000 ] - [ -0.0000122500000000, 0.0000064800000000, -0.0003213900000000 ] - [ -0.0000111100000000, 0.0000090600000000, -0.0003231000000000 ] - [ -0.0000113000000000, 0.0000079700000000, -0.0003243300000000 ] - [ -0.0000830300000000, 0.0000085200000000, -0.0002168600000000 ] - [ 0.0001077000000000, 0.0000096200000000, -0.0002172100000000 ] - [ -0.0000143800000000, -0.0000355500000000, -0.0002857700000000 ] - [ -0.0000130200000000, 0.0000448900000000, -0.0001469000000000 ] - [ -0.0000126000000000, 0.0000064400000000, -0.0004938000000000 ] - [ -0.0000093800000000, 0.0000060800000000, -0.0004942900000000 ] - [ -0.0000117400000000, 0.0000073700000000, -0.0004999000000000 ] - [ -0.0000110400000000, 0.0000091000000000, -0.0004977600000000 ] - [ -0.0000137200000000, 0.0000108100000000, 0.0002361500000000 ] - [ -0.0000092400000000, 0.0000109800000000, 0.0002370700000000 ] - [ -0.0000115800000000, 0.0000020500000000, 0.0002392700000000 ] - [ -0.0000116000000000, 0.0000041100000000, 0.0002354800000000 ] - [ -0.0000185500000000, -0.0003937100000000, 0.0003474200000000 ] - [ -0.0000163800000000, 0.0004122000000000, -0.0001003000000000 ] - [ -0.0015580400000000, 0.0000043400000000, 0.0001195900000000 ] - [ 0.0006809800000000, 0.0000057400000000, 0.0001209500000000 ] - [ 0.0015564100000000, -0.0000901800000000, 0.0000367000000000 ] - [ -0.0004837700000000, 0.0000022200000000, 0.0000310600000000 ] - [ 0.0304252700000000, -0.0167714000000000, -0.0130109300000000 ] - [ 0.0291958100000000, 0.0158600000000000, 0.0124227500000000 ] - [ -0.0000131100000000, 0.0000115000000000, -0.0001206800000000 ] - [ -0.0000105700000000, 0.0000116900000000, -0.0001247200000000 ] - [ -0.0000119700000000, 0.0000017600000000, -0.0001267200000000 ] - [ -0.0000116900000000, 0.0000034400000000, -0.0001285300000000 ] - [ -0.0000139900000000, 0.0000141300000000, -0.0001258100000000 ] - [ -0.0000094200000000, 0.0000075600000000, -0.0001222900000000 ] - [ -0.0000038400000000, 0.0000027200000000, -0.0001653500000000 ] - [ -0.0000150100000000, 0.0000031500000000, -0.0000918100000000 ] - [ 0.0000132300000000, -0.0000068700000000, -0.0001793000000000 ] - [ 0.0000247100000000, -0.0000051500000000, -0.0001797100000000 ] - [ 0.0000170300000000, -0.0000188500000000, -0.0001826500000000 ] - [ 0.0000193400000000, -0.0000116300000000, -0.0001747300000000 ] - [ 0.0002637700000000, 0.0001634700000000, -0.0013489700000000 ] - [ 0.0002628500000000, -0.0001418300000000, 0.0007857400000000 ] - [ -0.0001069700000000, 0.0000044000000000, -0.0002848200000000 ] - [ -0.0000005300000000, 0.0000046100000000, -0.0002853900000000 ] - [ 0.0000141400000000, 0.0000087000000000, 0.0000303500000000 ] - [ -0.0000413500000000, 0.0000064300000000, 0.0000283700000000 ] - [ -0.0000098400000000, 0.0000208800000000, 0.0000309000000000 ] - [ -0.0000123400000000, -0.0000078900000000, 0.0000359500000000 ] - [ 0.0000247800000000, 0.0000048000000000, 0.0001032500000000 ] - [ -0.0000457000000000, 0.0000057900000000, 0.0001014600000000 ] - [ -0.0000409700000000, 0.0000102400000000, 0.0001424600000000 ] - [ -0.0000414400000000, 0.0000045100000000, 0.0000606000000000 ] - [ 0.0000189000000000, -0.0000105200000000, -0.0007603800000000 ] - [ 0.0000184100000000, -0.0000072900000000, -0.0007571000000000 ] - [ 0.0000165400000000, -0.0000116600000000, -0.0007594400000000 ] - [ 0.0000208000000000, -0.0000121500000000, -0.0007591800000000 ] - [ -0.0000092600000000, 0.0000091700000000, 0.0004609900000000 ] - [ 0.0000265500000000, 0.0000314200000000, 0.0004666200000000 ] - [ -0.0000104200000000, -0.0000417300000000, 0.0004434800000000 ] - [ 0.0000281400000000, -0.0000210400000000, 0.0004349600000000 ] - [ 0.0000159800000000, -0.0000025100000000, -0.0002063800000000 ] - [ 0.0000023700000000, 0.0000039500000000, -0.0002300700000000 ] - [ 0.0000031600000000, -0.0000081800000000, -0.0001844900000000 ] - [ 0.0000143400000000, -0.0000155800000000, -0.0002033200000000 ] - [ 0.0000172000000000, 0.0000007000000000, 0.0002620900000000 ] - [ 0.0000009600000000, -0.0000285700000000, 0.0002767400000000 ] - [ 0.0000345600000000, 0.0000071600000000, 0.0002652500000000 ] - [ -0.0000153200000000, -0.0000018800000000, 0.0002673800000000 ] - [ -0.0000888300000000, -0.0000089800000000, 0.0000997000000000 ] - [ 0.0004376200000000, 0.0000022900000000, 0.0000990000000000 ] - [ -0.0000017800000000, -0.0000639500000000, 0.0002273500000000 ] - [ 0.0000166200000000, 0.0000476100000000, -0.0000590300000000 ] - [ 0.0000020000000000, 0.0000012900000000, 0.0002993300000000 ] - [ 0.0000155300000000, -0.0000026300000000, 0.0002989400000000 ] - [ 0.0000120800000000, -0.0000141000000000, 0.0003032500000000 ] - [ 0.0000063900000000, -0.0000061100000000, 0.0002980500000000 ] - [ -0.0004418600000000, -0.0000021100000000, 0.0003332900000000 ] - [ 0.0000221000000000, 0.0000054000000000, 0.0003410800000000 ] - [ 0.0022100200000000, -0.0015508200000000, -0.0017543000000000 ] - [ 0.0022077600000000, 0.0015097200000000, 0.0023893500000000 ] - [ -0.0000016300000000, 0.0000105800000000, 0.0005623200000000 ] - [ -0.0000034500000000, 0.0000069400000000, 0.0005681800000000 ] - [ 0.0000016300000000, -0.0000075500000000, 0.0005727600000000 ] - [ -0.0000054200000000, -0.0000072600000000, 0.0005712400000000 ] - [ -0.0000075100000000, 0.0000092800000000, 0.0002417700000000 ] - [ 0.0000061100000000, 0.0000020000000000, 0.0002437100000000 ] - [ 0.0000043800000000, -0.0000063500000000, 0.0002323800000000 ] - [ -0.0000089700000000, -0.0000002600000000, 0.0002348800000000 ] - [ -0.0000052300000000, 0.0000444500000000, 0.0001284800000000 ] - [ 0.0000199800000000, -0.0000677900000000, 0.0001784900000000 ] - [ 0.0004377200000000, -0.0000072500000000, 0.0001685400000000 ] - [ -0.0000896600000000, 0.0000081800000000, 0.0001647500000000 ] - [ -0.0962015900000000, 0.0010484200000000, 0.0011815200000000 ] - [ 0.0166155300000000, 0.0000134500000000, 0.0004310400000000 ] - [ 0.0044110700000000, -0.0070586200000000, -0.0002309300000000 ] - [ 0.0044238900000000, 0.0070267000000000, 0.0010999000000000 ] - [ 0.0000212800000000, -0.0000010300000000, 0.0001443400000000 ] - [ -0.0000033500000000, -0.0000155100000000, 0.0001597400000000 ] - [ 0.0000248300000000, 0.0000047700000000, 0.0001582500000000 ] - [ -0.0000037000000000, -0.0000098400000000, 0.0001342600000000 ] - [ -0.0000033100000000, 0.0000012900000000, 0.0004506100000000 ] - [ 0.0000184500000000, 0.0000100700000000, 0.0004342500000000 ] - [ 0.0000158200000000, -0.0000145900000000, 0.0004781000000000 ] - [ 0.0000301300000000, -0.0000200500000000, 0.0003907300000000 ] - [ 0.0022022400000000, 0.0015372600000000, 0.0039730300000000 ] - [ 0.0022129800000000, -0.0015302200000000, -0.0040317300000000 ] - [ 0.0000276400000000, -0.0000130500000000, -0.0000355700000000 ] - [ -0.0004486000000000, -0.0000081000000000, -0.0000335800000000 ] - [ 0.0000079000000000, -0.0000046300000000, -0.0003227500000000 ] - [ 0.0000096500000000, -0.0000028600000000, -0.0003248000000000 ] - [ 0.0000076400000000, -0.0000079300000000, -0.0003301600000000 ] - [ 0.0000097200000000, -0.0000064200000000, -0.0003352200000000 ] - [ -0.0000032600000000, -0.0000245100000000, -0.0004079200000000 ] - [ 0.0000209900000000, -0.0000236800000000, -0.0004107000000000 ] - [ 0.0000086100000000, 0.0000057300000000, -0.0004051700000000 ] - [ 0.0000100300000000, 0.0000197200000000, -0.0004028900000000 ] - [ 0.0000311400000000, 0.0000066400000000, 0.0004264400000000 ] - [ -0.0000156900000000, 0.0000110200000000, 0.0004383700000000 ] - [ 0.0000194000000000, 0.0000030100000000, 0.0005076500000000 ] - [ 0.0000274900000000, -0.0000425700000000, 0.0003443400000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0483030200000000 ] - [ 0.0000000000000000, 0.0008132200000000, 0.0025822100000000 ] - [ -0.0007042700000000, -0.0004066100000000, 0.0025822100000000 ] - [ 0.0007042700000000, -0.0004066100000000, 0.0025822100000000 ] - [ 0.0000000000000000, -0.0000002300000000, -0.0010264000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010262800000000 ] - [ -0.0000002000000000, 0.0000001200000000, -0.0010264000000000 ] - [ 0.0000002000000000, 0.0000001200000000, -0.0010264000000000 ] - [ -0.0000032600000000, -0.0000018800000000, -0.0007895700000000 ] - [ 0.0000032600000000, -0.0000018800000000, -0.0007895700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008102100000000 ] - [ 0.0000000000000000, 0.0000037700000000, -0.0007895700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007935000000000 ] - [ 0.0000000000000000, 0.0000012600000000, -0.0007950000000000 ] - [ -0.0000011000000000, -0.0000006300000000, -0.0007950000000000 ] - [ 0.0000011000000000, -0.0000006300000000, -0.0007950000000000 ] - [ 0.0000000000000000, 0.0000651900000000, -0.0005489100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010889800000000 ] - [ 0.0000564600000000, -0.0000325900000000, -0.0005489100000000 ] - [ -0.0000564600000000, -0.0000325900000000, -0.0005489100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009680300000000 ] - [ 0.0000000000000000, 0.0000010800000000, -0.0009691300000000 ] - [ -0.0000009300000000, -0.0000005400000000, -0.0009691300000000 ] - [ 0.0000009300000000, -0.0000005400000000, -0.0009691300000000 ] - [ 0.0000000000000000, -0.0000017800000000, -0.0002322900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002292600000000 ] - [ -0.0000015400000000, 0.0000008900000000, -0.0002322900000000 ] - [ 0.0000015400000000, 0.0000008900000000, -0.0002322900000000 ] - [ 0.0009261100000000, 0.0005346900000000, -0.0002612900000000 ] - [ -0.0009261100000000, 0.0005346900000000, -0.0002612900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006531700000000 ] - [ 0.0000000000000000, -0.0010693800000000, -0.0002612900000000 ] - [ 0.0000000000000000, -0.0130510800000000, 0.0099996400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024611800000000 ] - [ -0.0113025600000000, 0.0065255400000000, 0.0099996400000000 ] - [ 0.0113025600000000, 0.0065255400000000, 0.0099996400000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0005822800000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0005822800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005816100000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0005822800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005445100000000 ] - [ 0.0000000000000000, -0.0000261300000000, -0.0006198000000000 ] - [ 0.0000226300000000, 0.0000130600000000, -0.0006198000000000 ] - [ -0.0000226300000000, 0.0000130600000000, -0.0006198000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006465500000000 ] - [ 0.0000000000000000, -0.0000214200000000, -0.0006602400000000 ] - [ 0.0000185500000000, 0.0000107100000000, -0.0006602400000000 ] - [ -0.0000185500000000, 0.0000107100000000, -0.0006602400000000 ] - [ 0.0007180500000000, 0.0004145600000000, -0.0010708000000000 ] - [ -0.0007180500000000, 0.0004145600000000, -0.0010708000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002665900000000 ] - [ 0.0000000000000000, -0.0008291300000000, -0.0010708000000000 ] - [ 0.0000000000000000, -0.0000670500000000, -0.0004093100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003848500000000 ] - [ -0.0000580600000000, 0.0000335200000000, -0.0004093100000000 ] - [ 0.0000580600000000, 0.0000335200000000, -0.0004093100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003333700000000 ] - [ 0.0000000000000000, 0.0005217200000000, -0.0003914000000000 ] - [ -0.0004518200000000, -0.0002608600000000, -0.0003914000000000 ] - [ 0.0004518200000000, -0.0002608600000000, -0.0003914000000000 ] - [ -0.0000008300000000, -0.0000004800000000, -0.0012024100000000 ] - [ 0.0000008300000000, -0.0000004800000000, -0.0012024100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012002800000000 ] - [ 0.0000000000000000, 0.0000009600000000, -0.0012024100000000 ] - [ -0.0000008900000000, -0.0000005200000000, 0.0009163900000000 ] - [ 0.0000008900000000, -0.0000005200000000, 0.0009163900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009189600000000 ] - [ 0.0000000000000000, 0.0000010300000000, 0.0009163900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002645600000000 ] - [ 0.0000000000000000, 0.0000088000000000, 0.0002573200000000 ] - [ -0.0000076300000000, -0.0000044000000000, 0.0002573200000000 ] - [ 0.0000076300000000, -0.0000044000000000, 0.0002573200000000 ] - [ 0.0000000000000000, -0.0000078800000000, 0.0007393900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007379400000000 ] - [ -0.0000068200000000, 0.0000039400000000, 0.0007393900000000 ] - [ 0.0000068200000000, 0.0000039400000000, 0.0007393900000000 ] - [ 0.0000000000000000, 0.0000258000000000, 0.0002180200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016881400000000 ] - [ 0.0000223400000000, -0.0000129000000000, 0.0002180200000000 ] - [ -0.0000223400000000, -0.0000129000000000, 0.0002180200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007468400000000 ] - [ 0.0000000000000000, 0.0000052600000000, 0.0007492900000000 ] - [ -0.0000045600000000, -0.0000026300000000, 0.0007492900000000 ] - [ 0.0000045600000000, -0.0000026300000000, 0.0007492900000000 ] - [ 0.0000000000000000, -0.0046022500000000, 0.0044978600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009046000000000 ] - [ -0.0039856700000000, 0.0023011300000000, 0.0044978600000000 ] - [ 0.0039856700000000, 0.0023011300000000, 0.0044978600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010067000000000 ] - [ 0.0000000000000000, 0.0000115000000000, 0.0010171200000000 ] - [ -0.0000099600000000, -0.0000057500000000, 0.0010171200000000 ] - [ 0.0000099600000000, -0.0000057500000000, 0.0010171200000000 ] - [ 0.0000000000000000, 0.0000136100000000, 0.0006965400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007564400000000 ] - [ 0.0000117900000000, -0.0000068100000000, 0.0006965400000000 ] - [ -0.0000117900000000, -0.0000068100000000, 0.0006965400000000 ] - [ -0.0001297200000000, -0.0000749000000000, 0.0002831300000000 ] - [ 0.0001297200000000, -0.0000749000000000, 0.0002831300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017511700000000 ] - [ 0.0000000000000000, 0.0001497900000000, 0.0002831300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1018977100000000 ] - [ 0.0000000000000000, 0.0007774900000000, -0.0023508300000000 ] - [ -0.0006733300000000, -0.0003887500000000, -0.0023508300000000 ] - [ 0.0006733300000000, -0.0003887500000000, -0.0023508300000000 ] - [ -0.0000054700000000, -0.0000031600000000, 0.0006008600000000 ] - [ 0.0000054700000000, -0.0000031600000000, 0.0006008600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006473200000000 ] - [ 0.0000000000000000, 0.0000063200000000, 0.0006008600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007846700000000 ] - [ 0.0000000000000000, -0.0000971500000000, 0.0009511500000000 ] - [ 0.0000841300000000, 0.0000485700000000, 0.0009511500000000 ] - [ -0.0000841300000000, 0.0000485700000000, 0.0009511500000000 ] - [ 0.0020849300000000, 0.0012037400000000, 0.0042058000000000 ] - [ -0.0020849300000000, 0.0012037400000000, 0.0042058000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012766500000000 ] - [ 0.0000000000000000, -0.0024074700000000, 0.0042058000000000 ] - [ 0.0000032700000000, 0.0000018900000000, 0.0001355000000000 ] - [ -0.0000032700000000, 0.0000018900000000, 0.0001355000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001288500000000 ] - [ 0.0000000000000000, -0.0000037800000000, 0.0001355000000000 ] - [ 0.0000000000000000, 0.0000029200000000, 0.0000567200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000635800000000 ] - [ 0.0000025300000000, -0.0000014600000000, 0.0000567200000000 ] - [ -0.0000025300000000, -0.0000014600000000, 0.0000567200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007521100000000 ] - [ 0.0000000000000000, -0.0000561300000000, 0.0009211400000000 ] - [ 0.0000486100000000, 0.0000280600000000, 0.0009211400000000 ] - [ -0.0000486100000000, 0.0000280600000000, 0.0009211400000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0457411900000000 ] - [ 0.0000000000000000, -0.0008121400000000, -0.0025872400000000 ] - [ 0.0007033400000000, 0.0004060700000000, -0.0025872400000000 ] - [ -0.0007033400000000, 0.0004060700000000, -0.0025872400000000 ] - [ 0.0000000000000000, 0.0000024500000000, -0.0001042300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001015300000000 ] - [ 0.0000021200000000, -0.0000012300000000, -0.0001042300000000 ] - [ -0.0000021200000000, -0.0000012300000000, -0.0001042300000000 ] - [ 0.0000067000000000, 0.0000038700000000, 0.0001217500000000 ] - [ -0.0000067000000000, 0.0000038700000000, 0.0001217500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001386700000000 ] - [ 0.0000000000000000, -0.0000077400000000, 0.0001217500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001436600000000 ] - [ 0.0000000000000000, 0.0000010600000000, 0.0001409000000000 ] - [ -0.0000009200000000, -0.0000005300000000, 0.0001409000000000 ] - [ 0.0000009200000000, -0.0000005300000000, 0.0001409000000000 ] - [ 0.0000000000000000, -0.0000679700000000, 0.0001213300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006583700000000 ] - [ -0.0000588700000000, 0.0000339900000000, 0.0001213300000000 ] - [ 0.0000588700000000, 0.0000339900000000, 0.0001213300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000343400000000 ] - [ 0.0000000000000000, 0.0000014400000000, -0.0000364200000000 ] - [ -0.0000012500000000, -0.0000007200000000, -0.0000364200000000 ] - [ 0.0000012500000000, -0.0000007200000000, -0.0000364200000000 ] - [ 0.0000000000000000, -0.0000013500000000, 0.0007117500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007026900000000 ] - [ -0.0000011700000000, 0.0000006800000000, 0.0007117500000000 ] - [ 0.0000011700000000, 0.0000006800000000, 0.0007117500000000 ] - [ -0.0009276800000000, -0.0005355900000000, 0.0004941500000000 ] - [ 0.0009276800000000, -0.0005355900000000, 0.0004941500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004301100000000 ] - [ 0.0000000000000000, 0.0010711900000000, 0.0004941500000000 ] - [ 0.0000000000000000, 0.0132243100000000, -0.0098224700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024268100000000 ] - [ 0.0114525900000000, -0.0066121500000000, -0.0098224700000000 ] - [ -0.0114525900000000, -0.0066121500000000, -0.0098224700000000 ] - [ -0.0000005600000000, -0.0000003300000000, 0.0003372600000000 ] - [ 0.0000005600000000, -0.0000003300000000, 0.0003372600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003374800000000 ] - [ 0.0000000000000000, 0.0000006500000000, 0.0003372600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002656400000000 ] - [ 0.0000000000000000, 0.0000267300000000, 0.0003403900000000 ] - [ -0.0000231400000000, -0.0000133600000000, 0.0003403900000000 ] - [ 0.0000231400000000, -0.0000133600000000, 0.0003403900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002768300000000 ] - [ 0.0000000000000000, 0.0000231700000000, 0.0002891100000000 ] - [ -0.0000200600000000, -0.0000115800000000, 0.0002891100000000 ] - [ 0.0000200600000000, -0.0000115800000000, 0.0002891100000000 ] - [ -0.0007159100000000, -0.0004133300000000, 0.0005108700000000 ] - [ 0.0007159100000000, -0.0004133300000000, 0.0005108700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008197900000000 ] - [ 0.0000000000000000, 0.0008266600000000, 0.0005108700000000 ] - [ 0.0000000000000000, 0.0000683600000000, 0.0005230700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004969400000000 ] - [ 0.0000592000000000, -0.0000341800000000, 0.0005230700000000 ] - [ -0.0000592000000000, -0.0000341800000000, 0.0005230700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005418100000000 ] - [ 0.0000000000000000, -0.0005245100000000, 0.0006005200000000 ] - [ 0.0004542400000000, 0.0002622600000000, 0.0006005200000000 ] - [ -0.0004542400000000, 0.0002622600000000, 0.0006005200000000 ] - [ 0.0000024700000000, 0.0000014300000000, -0.0002832800000000 ] - [ -0.0000024700000000, 0.0000014300000000, -0.0002832800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002840000000000 ] - [ 0.0000000000000000, -0.0000028500000000, -0.0002832800000000 ] - [ -0.0000021800000000, -0.0000012600000000, -0.0000083000000000 ] - [ 0.0000021800000000, -0.0000012600000000, -0.0000083000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000049600000000 ] - [ 0.0000000000000000, 0.0000025100000000, -0.0000083000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006579700000000 ] - [ 0.0000000000000000, 0.0000194000000000, -0.0006655900000000 ] - [ -0.0000168000000000, -0.0000097000000000, -0.0006655900000000 ] - [ 0.0000168000000000, -0.0000097000000000, -0.0006655900000000 ] - [ 0.0000000000000000, -0.0000105000000000, -0.0001911500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001660600000000 ] - [ -0.0000090900000000, 0.0000052500000000, -0.0001911500000000 ] - [ 0.0000090900000000, 0.0000052500000000, -0.0001911500000000 ] - [ 0.0000000000000000, -0.0000436500000000, -0.0000024900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014849200000000 ] - [ -0.0000378000000000, 0.0000218200000000, -0.0000024900000000 ] - [ 0.0000378000000000, 0.0000218200000000, -0.0000024900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001766200000000 ] - [ 0.0000000000000000, 0.0000075100000000, -0.0001705100000000 ] - [ -0.0000065000000000, -0.0000037500000000, -0.0001705100000000 ] - [ 0.0000065000000000, -0.0000037500000000, -0.0001705100000000 ] - [ 0.0000000000000000, 0.0046649200000000, -0.0039194400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015808200000000 ] - [ 0.0040399400000000, -0.0023324600000000, -0.0039194400000000 ] - [ -0.0040399400000000, -0.0023324600000000, -0.0039194400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000775300000000 ] - [ 0.0000000000000000, 0.0000099000000000, 0.0001008400000000 ] - [ -0.0000085700000000, -0.0000049500000000, 0.0001008400000000 ] - [ 0.0000085700000000, -0.0000049500000000, 0.0001008400000000 ] - [ 0.0000000000000000, 0.0000138300000000, -0.0002249800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002654400000000 ] - [ 0.0000119800000000, -0.0000069200000000, -0.0002249800000000 ] - [ -0.0000119800000000, -0.0000069200000000, -0.0002249800000000 ] - [ 0.0001225300000000, 0.0000707400000000, 0.0000636100000000 ] - [ -0.0001225300000000, 0.0000707400000000, 0.0000636100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013944200000000 ] - [ 0.0000000000000000, -0.0001414800000000, 0.0000636100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0998059000000000 ] - [ 0.0000000000000000, -0.0007483400000000, 0.0031991300000000 ] - [ 0.0006480800000000, 0.0003741700000000, 0.0031991300000000 ] - [ -0.0006480800000000, 0.0003741700000000, 0.0031991300000000 ] - [ 0.0000003600000000, 0.0000002100000000, -0.0003002600000000 ] - [ -0.0000003600000000, 0.0000002100000000, -0.0003002600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003636900000000 ] - [ 0.0000000000000000, -0.0000004200000000, -0.0003002600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001147700000000 ] - [ 0.0000000000000000, 0.0001231900000000, -0.0000685500000000 ] - [ -0.0001066900000000, -0.0000616000000000, -0.0000685500000000 ] - [ 0.0001066900000000, -0.0000616000000000, -0.0000685500000000 ] - [ -0.0020585600000000, -0.0011885100000000, -0.0041990000000000 ] - [ 0.0020585600000000, -0.0011885100000000, -0.0041990000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011971700000000 ] - [ 0.0000000000000000, 0.0023770200000000, -0.0041990000000000 ] - [ 0.0000073100000000, 0.0000042200000000, -0.0008036900000000 ] - [ -0.0000073100000000, 0.0000042200000000, -0.0008036900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008227000000000 ] - [ 0.0000000000000000, -0.0000084400000000, -0.0008036900000000 ] - [ 0.0000000000000000, 0.0000022700000000, -0.0008717000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008649700000000 ] - [ 0.0000019600000000, -0.0000011300000000, -0.0008717000000000 ] - [ -0.0000019600000000, -0.0000011300000000, -0.0008717000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000823500000000 ] - [ 0.0000000000000000, 0.0000417800000000, -0.0000890800000000 ] - [ -0.0000361800000000, -0.0000208900000000, -0.0000890800000000 ] - [ 0.0000361800000000, -0.0000208900000000, -0.0000890800000000 ]- atom: 105 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000112700000000, -0.0000083000000000, -0.0000025800000000 ] - [ -0.0000113500000000, 0.0000212500000000, -0.0000096600000000 ] - [ -0.0000426200000000, 0.0000069300000000, -0.0000060600000000 ] - [ 0.0000142500000000, 0.0000068400000000, -0.0000063000000000 ] - [ -0.0000113800000000, 0.0000056100000000, -0.0005645900000000 ] - [ -0.0000118900000000, 0.0000087600000000, -0.0005566600000000 ] - [ -0.0000143800000000, 0.0000067600000000, -0.0005603800000000 ] - [ -0.0000085200000000, 0.0000065000000000, -0.0005605600000000 ] - [ 0.0029666100000000, -0.0000171200000000, -0.0004269400000000 ] - [ -0.0012003800000000, 0.0000074600000000, -0.0003387900000000 ] - [ 0.0000118400000000, 0.0007089500000000, -0.0004068600000000 ] - [ 0.0000141400000000, -0.0006921000000000, -0.0002537600000000 ] - [ -0.0000113600000000, 0.0000070800000000, -0.0003234300000000 ] - [ -0.0000114500000000, 0.0000076600000000, -0.0003207400000000 ] - [ -0.0000115200000000, 0.0000077500000000, -0.0003220100000000 ] - [ -0.0000109100000000, 0.0000076700000000, -0.0003221400000000 ] - [ -0.0000178500000000, 0.0004123600000000, -0.0004402600000000 ] - [ -0.0000167100000000, -0.0003961400000000, 0.0000099400000000 ] - [ 0.0006829300000000, 0.0000054100000000, -0.0002150300000000 ] - [ -0.0015598000000000, 0.0000062400000000, -0.0002171600000000 ] - [ -0.0000145000000000, 0.0000447200000000, -0.0004375800000000 ] - [ -0.0000135100000000, -0.0000316000000000, -0.0005723200000000 ] - [ 0.0001045600000000, 0.0000074900000000, -0.0005054700000000 ] - [ -0.0000801000000000, 0.0000080500000000, -0.0005053000000000 ] - [ 0.0002637300000000, -0.0001478900000000, 0.0013002400000000 ] - [ 0.0002639100000000, 0.0001644400000000, -0.0008403000000000 ] - [ -0.0000066400000000, 0.0000066800000000, 0.0002309500000000 ] - [ -0.0001004900000000, 0.0000064600000000, 0.0002308100000000 ] - [ -0.0000121100000000, 0.0000072500000000, 0.0001133300000000 ] - [ -0.0000104900000000, 0.0000071300000000, 0.0001133200000000 ] - [ -0.0000114200000000, 0.0000065900000000, 0.0001134400000000 ] - [ -0.0000115100000000, 0.0000077100000000, 0.0001132600000000 ] - [ -0.0000111700000000, 0.0000054900000000, 0.0000222400000000 ] - [ -0.0000116300000000, 0.0000083000000000, 0.0000241800000000 ] - [ -0.0000138000000000, 0.0000069600000000, 0.0000233600000000 ] - [ -0.0000085800000000, 0.0000066700000000, 0.0000232300000000 ] - [ -0.0000178000000000, 0.0000074900000000, -0.0001195600000000 ] - [ -0.0000062200000000, 0.0000069500000000, -0.0001200000000000 ] - [ -0.0000092800000000, 0.0000052000000000, -0.0001527600000000 ] - [ -0.0000101800000000, 0.0000092500000000, -0.0000871200000000 ] - [ 0.0291937800000000, 0.0158616100000000, 0.0122577200000000 ] - [ 0.0304218100000000, -0.0167686900000000, -0.0131769500000000 ] - [ -0.0004825900000000, 0.0000002200000000, -0.0001354900000000 ] - [ 0.0015547400000000, -0.0000927100000000, -0.0001288200000000 ] - [ 0.0000187300000000, -0.0000103500000000, -0.0001825400000000 ] - [ 0.0000189800000000, -0.0000103300000000, -0.0001825300000000 ] - [ 0.0000185600000000, -0.0000107600000000, -0.0001826000000000 ] - [ 0.0000188500000000, -0.0000106000000000, -0.0001825300000000 ] - [ 0.0000231700000000, 0.0000070700000000, -0.0002813900000000 ] - [ -0.0000448500000000, 0.0000073100000000, -0.0002812100000000 ] - [ -0.0000415400000000, 0.0000091300000000, -0.0002386600000000 ] - [ -0.0000411400000000, 0.0000051400000000, -0.0003236400000000 ] - [ -0.0000108200000000, 0.0000069100000000, 0.0000586400000000 ] - [ -0.0000108900000000, 0.0000069400000000, 0.0000588000000000 ] - [ -0.0000108800000000, 0.0000067900000000, 0.0000589400000000 ] - [ -0.0000110400000000, 0.0000067800000000, 0.0000586900000000 ] - [ -0.0000113000000000, 0.0000061600000000, 0.0000986800000000 ] - [ -0.0000116800000000, 0.0000061300000000, 0.0000986900000000 ] - [ -0.0000111400000000, 0.0000065100000000, 0.0000985300000000 ] - [ -0.0000115500000000, 0.0000062400000000, 0.0000986000000000 ] - [ 0.0000191000000000, -0.0000106200000000, -0.0007375400000000 ] - [ 0.0000186500000000, -0.0000105200000000, -0.0007374500000000 ] - [ 0.0000185900000000, -0.0000105200000000, -0.0007374600000000 ] - [ 0.0000187100000000, -0.0000105700000000, -0.0007377300000000 ] - [ 0.0000025400000000, -0.0000035000000000, 0.0004595100000000 ] - [ 0.0000132600000000, -0.0000019700000000, 0.0004602800000000 ] - [ 0.0000221500000000, -0.0000023500000000, 0.0005480900000000 ] - [ 0.0000250000000000, -0.0000143600000000, 0.0003657600000000 ] - [ 0.0000084400000000, 0.0000460300000000, -0.0003347200000000 ] - [ 0.0000060200000000, -0.0000567300000000, -0.0000839600000000 ] - [ 0.0004297000000000, -0.0000047600000000, -0.0002050800000000 ] - [ -0.0000817700000000, -0.0000063100000000, -0.0002059400000000 ] - [ 0.0022092400000000, -0.0015336800000000, -0.0037282100000000 ] - [ 0.0022078400000000, 0.0015303300000000, 0.0042893500000000 ] - [ -0.0004450300000000, -0.0000058100000000, 0.0002699400000000 ] - [ 0.0000248100000000, -0.0000057100000000, 0.0002748200000000 ] - [ 0.0000068700000000, -0.0000586300000000, 0.0001349000000000 ] - [ 0.0000082400000000, 0.0000465100000000, 0.0000808300000000 ] - [ -0.0000837000000000, -0.0000059500000000, 0.0001079300000000 ] - [ 0.0004320800000000, -0.0000056300000000, 0.0001035400000000 ] - [ 0.0000084700000000, -0.0000048200000000, 0.0002786200000000 ] - [ 0.0000100200000000, -0.0000049400000000, 0.0002720900000000 ] - [ 0.0000090000000000, -0.0000062300000000, 0.0002755400000000 ] - [ 0.0000091000000000, -0.0000055500000000, 0.0002752500000000 ] - [ 0.0000100700000000, -0.0000046200000000, 0.0003212800000000 ] - [ 0.0000090500000000, -0.0000047800000000, 0.0003267000000000 ] - [ 0.0000097000000000, -0.0000066300000000, 0.0003215000000000 ] - [ 0.0000090700000000, -0.0000071100000000, 0.0003237200000000 ] - [ -0.0000022200000000, 0.0000021800000000, 0.0005426600000000 ] - [ -0.0000022800000000, 0.0000013300000000, 0.0005433500000000 ] - [ -0.0000015400000000, -0.0000003500000000, 0.0005438600000000 ] - [ -0.0000030100000000, -0.0000003200000000, 0.0005438400000000 ] - [ -0.0000024700000000, 0.0000021400000000, 0.0002504200000000 ] - [ -0.0000022800000000, 0.0000011700000000, 0.0002506900000000 ] - [ -0.0000016900000000, 0.0000006700000000, 0.0002489400000000 ] - [ -0.0000032000000000, 0.0000006600000000, 0.0002500300000000 ] - [ 0.0000080900000000, -0.0000057300000000, 0.0001749400000000 ] - [ 0.0000101700000000, -0.0000065800000000, 0.0001745200000000 ] - [ 0.0000097600000000, -0.0000055900000000, 0.0001761200000000 ] - [ 0.0000084300000000, -0.0000040800000000, 0.0001762700000000 ] - [ 0.0000073900000000, -0.0000027300000000, 0.0004222800000000 ] - [ 0.0000105000000000, -0.0000068700000000, 0.0004281600000000 ] - [ 0.0000156600000000, -0.0000075600000000, 0.0004256800000000 ] - [ 0.0000053200000000, -0.0000056600000000, 0.0004252000000000 ] - [ -0.0962017100000000, 0.0010451600000000, 0.0008993300000000 ] - [ 0.0166157400000000, -0.0000014900000000, 0.0001572600000000 ] - [ 0.0044219800000000, -0.0070485900000000, -0.0005088300000000 ] - [ 0.0044133300000000, 0.0070362100000000, 0.0008186700000000 ] - [ 0.0000077500000000, -0.0000050500000000, 0.0004525900000000 ] - [ 0.0000095800000000, -0.0000042300000000, 0.0004507100000000 ] - [ 0.0000080300000000, -0.0000074300000000, 0.0004505700000000 ] - [ 0.0000092600000000, -0.0000064100000000, 0.0004508600000000 ] - [ 0.0000043500000000, -0.0000049700000000, -0.0000379800000000 ] - [ 0.0000114300000000, -0.0000050400000000, -0.0000367100000000 ] - [ 0.0000235000000000, 0.0000010100000000, 0.0000081100000000 ] - [ 0.0000237600000000, -0.0000129900000000, -0.0000828500000000 ] - [ 0.0000091900000000, -0.0000054300000000, -0.0003362700000000 ] - [ 0.0000088700000000, -0.0000053400000000, -0.0003362400000000 ] - [ 0.0000089000000000, -0.0000056900000000, -0.0003374400000000 ] - [ 0.0000090700000000, -0.0000058100000000, -0.0003374900000000 ] - [ 0.0000079100000000, -0.0000105700000000, -0.0003908100000000 ] - [ 0.0000104500000000, -0.0000050800000000, -0.0004100400000000 ] - [ 0.0000043000000000, -0.0000044300000000, -0.0004005400000000 ] - [ 0.0000170500000000, -0.0000029500000000, -0.0004003600000000 ] - [ 0.0022075500000000, 0.0015241900000000, 0.0024794400000000 ] - [ 0.0022087600000000, -0.0015426900000000, -0.0016606300000000 ] - [ 0.0000265700000000, -0.0000048900000000, 0.0004160800000000 ] - [ -0.0004477500000000, -0.0000131900000000, 0.0004191800000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000587200000000, 0.0000339000000000, -0.0004758400000000 ] - [ -0.0000587200000000, 0.0000339000000000, -0.0004758400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004508000000000 ] - [ 0.0000000000000000, -0.0000678100000000, -0.0004758400000000 ] - [ 0.0000032000000000, -0.0000018500000000, -0.0010181100000000 ] - [ -0.0000032000000000, -0.0000018500000000, -0.0010181100000000 ] - [ 0.0000000000000000, 0.0000037000000000, -0.0010181100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010383700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0479822600000000 ] - [ 0.0000000000000000, 0.0008126200000000, 0.0022556600000000 ] - [ -0.0007037500000000, -0.0004063100000000, 0.0022556600000000 ] - [ 0.0007037500000000, -0.0004063100000000, 0.0022556600000000 ] - [ 0.0000008700000000, 0.0000005000000000, -0.0007928300000000 ] - [ -0.0000008700000000, 0.0000005000000000, -0.0007928300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007894600000000 ] - [ 0.0000000000000000, -0.0000010000000000, -0.0007928300000000 ] - [ -0.0009259200000000, 0.0005345800000000, -0.0005927000000000 ] - [ 0.0009259200000000, 0.0005345800000000, -0.0005927000000000 ] - [ 0.0000000000000000, -0.0010691600000000, -0.0005927000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003219300000000 ] - [ -0.0000561100000000, -0.0000324000000000, -0.0008390600000000 ] - [ 0.0000561100000000, -0.0000324000000000, -0.0008390600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013791300000000 ] - [ 0.0000000000000000, 0.0000647900000000, -0.0008390600000000 ] - [ -0.0007182500000000, 0.0004146800000000, -0.0005577600000000 ] - [ 0.0007182500000000, 0.0004146800000000, -0.0005577600000000 ] - [ 0.0000000000000000, -0.0008293700000000, -0.0005577600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007785400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003473100000000 ] - [ 0.0000000000000000, -0.0000034000000000, -0.0003495000000000 ] - [ 0.0000029400000000, 0.0000017000000000, -0.0003495000000000 ] - [ -0.0000029400000000, 0.0000017000000000, -0.0003495000000000 ] - [ 0.0000163100000000, -0.0000094200000000, -0.0004388700000000 ] - [ -0.0000163100000000, -0.0000094200000000, -0.0004388700000000 ] - [ 0.0000000000000000, 0.0000188300000000, -0.0004388700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004397400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005274700000000 ] - [ 0.0000000000000000, -0.0000261000000000, -0.0006020900000000 ] - [ 0.0000226100000000, 0.0000130500000000, -0.0006020900000000 ] - [ -0.0000226100000000, 0.0000130500000000, -0.0006020900000000 ] - [ 0.0113024700000000, 0.0065254900000000, 0.0098378500000000 ] - [ -0.0113024700000000, 0.0065254900000000, 0.0098378500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022991300000000 ] - [ 0.0000000000000000, -0.0130509700000000, 0.0098378500000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0006545900000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0006545900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006545900000000 ] - [ 0.0000000000000000, -0.0000001400000000, -0.0006545900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007141400000000 ] - [ 0.0000000000000000, 0.0005212600000000, -0.0007710600000000 ] - [ -0.0004514200000000, -0.0002606300000000, -0.0007710600000000 ] - [ 0.0004514200000000, -0.0002606300000000, -0.0007710600000000 ] - [ -0.0000003000000000, 0.0000001700000000, -0.0004054100000000 ] - [ 0.0000003000000000, 0.0000001700000000, -0.0004054100000000 ] - [ 0.0000000000000000, -0.0000003500000000, -0.0004054100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004052300000000 ] - [ -0.0000008400000000, -0.0000004800000000, -0.0003657800000000 ] - [ 0.0000008400000000, -0.0000004800000000, -0.0003657800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003658800000000 ] - [ 0.0000000000000000, 0.0000009600000000, -0.0003657800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011987800000000 ] - [ 0.0000000000000000, 0.0000003300000000, -0.0011995600000000 ] - [ -0.0000002800000000, -0.0000001600000000, -0.0011995600000000 ] - [ 0.0000002800000000, -0.0000001600000000, -0.0011995600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007931100000000 ] - [ 0.0000000000000000, -0.0000525900000000, 0.0009625200000000 ] - [ 0.0000455400000000, 0.0000262900000000, 0.0009625200000000 ] - [ -0.0000455400000000, 0.0000262900000000, 0.0009625200000000 ] - [ -0.0000258000000000, -0.0000149000000000, -0.0000986900000000 ] - [ 0.0000258000000000, -0.0000149000000000, -0.0000986900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013769700000000 ] - [ 0.0000000000000000, 0.0000297900000000, -0.0000986900000000 ] - [ -0.0020928500000000, 0.0012083100000000, 0.0045164400000000 ] - [ 0.0020928500000000, 0.0012083100000000, 0.0045164400000000 ] - [ 0.0000000000000000, -0.0024166100000000, 0.0045164400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009641600000000 ] - [ 0.0001271400000000, -0.0000734000000000, 0.0002204500000000 ] - [ -0.0001271400000000, -0.0000734000000000, 0.0002204500000000 ] - [ 0.0000000000000000, 0.0001468100000000, 0.0002204500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016843200000000 ] - [ 0.0000023600000000, 0.0000013600000000, 0.0007402900000000 ] - [ -0.0000023600000000, 0.0000013600000000, 0.0007402900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007310000000000 ] - [ 0.0000000000000000, -0.0000027200000000, 0.0007402900000000 ] - [ -0.0000031800000000, 0.0000018400000000, 0.0007866900000000 ] - [ 0.0000031800000000, 0.0000018400000000, 0.0007866900000000 ] - [ 0.0000000000000000, -0.0000036700000000, 0.0007866900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007782900000000 ] - [ 0.0000004800000000, 0.0000002800000000, 0.0010083700000000 ] - [ -0.0000004800000000, 0.0000002800000000, 0.0010083700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010091500000000 ] - [ 0.0000000000000000, -0.0000005600000000, 0.0010083700000000 ] - [ -0.0000001800000000, 0.0000001000000000, 0.0007181600000000 ] - [ 0.0000001800000000, 0.0000001000000000, 0.0007181600000000 ] - [ 0.0000000000000000, -0.0000002100000000, 0.0007181600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007178200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006382300000000 ] - [ 0.0000000000000000, 0.0000003900000000, 0.0006365600000000 ] - [ -0.0000003400000000, -0.0000001900000000, 0.0006365600000000 ] - [ 0.0000003400000000, -0.0000001900000000, 0.0006365600000000 ] - [ -0.0000094600000000, -0.0000054600000000, 0.0008742500000000 ] - [ 0.0000094600000000, -0.0000054600000000, 0.0008742500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009274000000000 ] - [ 0.0000000000000000, 0.0000109300000000, 0.0008742500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1021802900000000 ] - [ 0.0000000000000000, 0.0007701200000000, -0.0026244200000000 ] - [ -0.0006669400000000, -0.0003850600000000, -0.0026244200000000 ] - [ 0.0006669400000000, -0.0003850600000000, -0.0026244200000000 ] - [ 0.0000004400000000, 0.0000002500000000, 0.0009178200000000 ] - [ -0.0000004400000000, 0.0000002500000000, 0.0009178200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009173000000000 ] - [ 0.0000000000000000, -0.0000005100000000, 0.0009178200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002973900000000 ] - [ 0.0000000000000000, -0.0001035000000000, 0.0004672800000000 ] - [ 0.0000896400000000, 0.0000517500000000, 0.0004672800000000 ] - [ -0.0000896400000000, 0.0000517500000000, 0.0004672800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001357000000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0001325000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001325000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001325000000000 ] - [ 0.0000044700000000, -0.0000025800000000, 0.0000487200000000 ] - [ -0.0000044700000000, -0.0000025800000000, 0.0000487200000000 ] - [ 0.0000000000000000, 0.0000051600000000, 0.0000487200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001004500000000 ] - [ 0.0039883900000000, 0.0023027000000000, 0.0045914200000000 ] - [ -0.0039883900000000, 0.0023027000000000, 0.0045914200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008197600000000 ] - [ 0.0000000000000000, -0.0046054000000000, 0.0045914200000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000590100000000, -0.0000340700000000, 0.0004646800000000 ] - [ 0.0000590100000000, -0.0000340700000000, 0.0004646800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004391200000000 ] - [ 0.0000000000000000, 0.0000681300000000, 0.0004646800000000 ] - [ -0.0000043500000000, 0.0000025100000000, -0.0000978900000000 ] - [ 0.0000043500000000, 0.0000025100000000, -0.0000978900000000 ] - [ 0.0000000000000000, -0.0000050300000000, -0.0000978900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000770600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0460829900000000 ] - [ 0.0000000000000000, -0.0008150000000000, -0.0029197000000000 ] - [ 0.0007058100000000, 0.0004075000000000, -0.0029197000000000 ] - [ -0.0007058100000000, 0.0004075000000000, -0.0029197000000000 ] - [ -0.0000011600000000, -0.0000006700000000, 0.0001513600000000 ] - [ 0.0000011600000000, -0.0000006700000000, 0.0001513600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001477500000000 ] - [ 0.0000000000000000, 0.0000013400000000, 0.0001513600000000 ] - [ 0.0009293400000000, -0.0005365500000000, 0.0001578000000000 ] - [ -0.0009293400000000, -0.0005365500000000, 0.0001578000000000 ] - [ 0.0000000000000000, 0.0010731100000000, 0.0001578000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007638000000000 ] - [ 0.0000553200000000, 0.0000319400000000, -0.0001701700000000 ] - [ -0.0000553200000000, 0.0000319400000000, -0.0001701700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003672500000000 ] - [ 0.0000000000000000, -0.0000638800000000, -0.0001701700000000 ] - [ 0.0007125900000000, -0.0004114100000000, 0.0010209000000000 ] - [ -0.0007125900000000, -0.0004114100000000, 0.0010209000000000 ] - [ 0.0000000000000000, 0.0008228300000000, 0.0010209000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003139400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005734500000000 ] - [ 0.0000000000000000, 0.0000029200000000, 0.0005755300000000 ] - [ -0.0000025300000000, -0.0000014600000000, 0.0005755300000000 ] - [ 0.0000025300000000, -0.0000014600000000, 0.0005755300000000 ] - [ -0.0000159300000000, 0.0000092000000000, 0.0004861000000000 ] - [ 0.0000159300000000, 0.0000092000000000, 0.0004861000000000 ] - [ 0.0000000000000000, -0.0000183900000000, 0.0004861000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004864900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002897000000000 ] - [ 0.0000000000000000, 0.0000266200000000, 0.0003633300000000 ] - [ -0.0000230600000000, -0.0000133100000000, 0.0003633300000000 ] - [ 0.0000230600000000, -0.0000133100000000, 0.0003633300000000 ] - [ -0.0114507900000000, -0.0066111200000000, -0.0099805900000000 ] - [ 0.0114507900000000, -0.0066111200000000, -0.0099805900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025827300000000 ] - [ 0.0000000000000000, 0.0132222300000000, -0.0099805900000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0002897500000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0002897500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002887600000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0002897500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001495600000000 ] - [ 0.0000000000000000, -0.0005242400000000, 0.0002084400000000 ] - [ 0.0004540100000000, 0.0002621200000000, 0.0002084400000000 ] - [ -0.0004540100000000, 0.0002621200000000, 0.0002084400000000 ] - [ 0.0000001600000000, -0.0000000900000000, 0.0005216400000000 ] - [ -0.0000001600000000, -0.0000000900000000, 0.0005216400000000 ] - [ 0.0000000000000000, 0.0000001800000000, 0.0005216400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005215000000000 ] - [ 0.0000009200000000, 0.0000005300000000, 0.0005615000000000 ] - [ -0.0000009200000000, 0.0000005300000000, 0.0005615000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005611500000000 ] - [ 0.0000000000000000, -0.0000010700000000, 0.0005615000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002710500000000 ] - [ 0.0000000000000000, 0.0000009000000000, -0.0002705200000000 ] - [ -0.0000007800000000, -0.0000004500000000, -0.0002705200000000 ] - [ 0.0000007800000000, -0.0000004500000000, -0.0002705200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001259100000000 ] - [ 0.0000000000000000, 0.0000548300000000, -0.0000483000000000 ] - [ -0.0000474900000000, -0.0000274200000000, -0.0000483000000000 ] - [ 0.0000474900000000, -0.0000274200000000, -0.0000483000000000 ] - [ 0.0000270700000000, 0.0000156300000000, -0.0003190700000000 ] - [ -0.0000270700000000, 0.0000156300000000, -0.0003190700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017818400000000 ] - [ 0.0000000000000000, -0.0000312600000000, -0.0003190700000000 ] - [ 0.0020506000000000, -0.0011839200000000, -0.0038948200000000 ] - [ -0.0020506000000000, -0.0011839200000000, -0.0038948200000000 ] - [ 0.0000000000000000, 0.0023678300000000, -0.0038948200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015153400000000 ] - [ -0.0001274500000000, 0.0000735800000000, -0.0000003300000000 ] - [ 0.0001274500000000, 0.0000735800000000, -0.0000003300000000 ] - [ 0.0000000000000000, -0.0001471600000000, -0.0000003300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014783700000000 ] - [ -0.0000013300000000, -0.0000007700000000, -0.0001808700000000 ] - [ 0.0000013300000000, -0.0000007700000000, -0.0001808700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001736400000000 ] - [ 0.0000000000000000, 0.0000015400000000, -0.0001808700000000 ] - [ 0.0000016200000000, -0.0000009400000000, -0.0001411600000000 ] - [ -0.0000016200000000, -0.0000009400000000, -0.0001411600000000 ] - [ 0.0000000000000000, 0.0000018800000000, -0.0001411600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001321500000000 ] - [ 0.0000038200000000, 0.0000022100000000, 0.0000786400000000 ] - [ -0.0000038200000000, 0.0000022100000000, 0.0000786400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000822200000000 ] - [ 0.0000000000000000, -0.0000044100000000, 0.0000786400000000 ] - [ -0.0000021300000000, 0.0000012300000000, -0.0002280200000000 ] - [ 0.0000021300000000, 0.0000012300000000, -0.0002280200000000 ] - [ 0.0000000000000000, -0.0000024600000000, -0.0002280200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002271400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002930000000000 ] - [ 0.0000000000000000, -0.0000011000000000, -0.0002874900000000 ] - [ 0.0000009500000000, 0.0000005500000000, -0.0002874900000000 ] - [ -0.0000009500000000, 0.0000005500000000, -0.0002874900000000 ] - [ 0.0000089100000000, 0.0000051500000000, -0.0000244200000000 ] - [ -0.0000089100000000, 0.0000051500000000, -0.0000244200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000745800000000 ] - [ 0.0000000000000000, -0.0000102900000000, -0.0000244200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0995296200000000 ] - [ 0.0000000000000000, -0.0007663000000000, 0.0029331500000000 ] - [ 0.0006636300000000, 0.0003831500000000, 0.0029331500000000 ] - [ -0.0006636300000000, 0.0003831500000000, 0.0029331500000000 ] - [ -0.0000003400000000, -0.0000002000000000, -0.0000266700000000 ] - [ 0.0000003400000000, -0.0000002000000000, -0.0000266700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000265300000000 ] - [ 0.0000000000000000, 0.0000003900000000, -0.0000266700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003731000000000 ] - [ 0.0000000000000000, 0.0001058600000000, -0.0005436000000000 ] - [ -0.0000916800000000, -0.0000529300000000, -0.0005436000000000 ] - [ 0.0000916800000000, -0.0000529300000000, -0.0005436000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007986200000000 ] - [ 0.0000000000000000, -0.0000007800000000, -0.0008009900000000 ] - [ 0.0000006700000000, 0.0000003900000000, -0.0008009900000000 ] - [ -0.0000006700000000, 0.0000003900000000, -0.0008009900000000 ] - [ -0.0000024000000000, 0.0000013900000000, -0.0008497500000000 ] - [ 0.0000024000000000, 0.0000013900000000, -0.0008497500000000 ] - [ 0.0000000000000000, -0.0000027800000000, -0.0008497500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009030200000000 ] - [ -0.0040263900000000, -0.0023246400000000, -0.0038213200000000 ] - [ 0.0040263900000000, -0.0023246400000000, -0.0038213200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016543600000000 ] - [ 0.0000000000000000, 0.0046492700000000, -0.0038213200000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000166700000000, 0.0000092000000000, -0.0000148900000000 ] - [ -0.0000067600000000, 0.0000081000000000, -0.0000132600000000 ] - [ -0.0000080800000000, 0.0000032500000000, -0.0000480700000000 ] - [ -0.0000100100000000, 0.0000067600000000, 0.0000207900000000 ] - [ -0.0000148400000000, 0.0000050600000000, -0.0005567600000000 ] - [ -0.0000088900000000, 0.0000053900000000, -0.0005569600000000 ] - [ -0.0000119500000000, 0.0000073700000000, -0.0005607200000000 ] - [ -0.0000116400000000, 0.0000101900000000, -0.0005555500000000 ] - [ -0.0000110200000000, 0.0000059100000000, -0.0003289200000000 ] - [ -0.0000125600000000, 0.0000042000000000, -0.0003289300000000 ] - [ -0.0000101700000000, 0.0000101200000000, -0.0003285200000000 ] - [ -0.0000134400000000, 0.0000087500000000, -0.0003319500000000 ] - [ -0.0000532300000000, 0.0000087700000000, -0.0003319500000000 ] - [ 0.0000289100000000, 0.0000092200000000, -0.0003310800000000 ] - [ -0.0000113000000000, -0.0000168700000000, -0.0003147400000000 ] - [ -0.0000103700000000, 0.0000289900000000, -0.0003449100000000 ] - [ -0.0000082000000000, 0.0000056300000000, -0.0002126200000000 ] - [ -0.0000144600000000, 0.0000047700000000, -0.0002112200000000 ] - [ -0.0000110600000000, 0.0000109000000000, -0.0002094600000000 ] - [ -0.0000122400000000, 0.0000065800000000, -0.0002137800000000 ] - [ -0.0000091100000000, 0.0000100500000000, -0.0005137200000000 ] - [ -0.0000138400000000, 0.0000099300000000, -0.0005147600000000 ] - [ -0.0000110900000000, 0.0000053700000000, -0.0005118100000000 ] - [ -0.0000119700000000, 0.0000032400000000, -0.0005139900000000 ] - [ -0.0000096800000000, 0.0000049700000000, 0.0002295300000000 ] - [ -0.0000135200000000, 0.0000036900000000, 0.0002286000000000 ] - [ -0.0000106100000000, 0.0000105700000000, 0.0002277500000000 ] - [ -0.0000126600000000, 0.0000085400000000, 0.0002267600000000 ] - [ 0.0002625400000000, 0.0001604600000000, -0.0009502800000000 ] - [ 0.0002629700000000, -0.0001451200000000, 0.0011719800000000 ] - [ -0.0001019000000000, 0.0000074300000000, 0.0001122500000000 ] - [ -0.0000023100000000, 0.0000078400000000, 0.0001138000000000 ] - [ -0.0000820800000000, 0.0000049100000000, 0.0000227300000000 ] - [ 0.0001063700000000, 0.0000065000000000, 0.0000227800000000 ] - [ -0.0000151200000000, -0.0000317500000000, -0.0000455200000000 ] - [ -0.0000122700000000, 0.0000473700000000, 0.0000904600000000 ] - [ -0.0000117500000000, 0.0000031500000000, -0.0001180500000000 ] - [ -0.0000122400000000, 0.0000060400000000, -0.0001157000000000 ] - [ -0.0000147000000000, 0.0000102600000000, -0.0001137200000000 ] - [ -0.0000094800000000, 0.0000099800000000, -0.0001130600000000 ] - [ -0.0000115600000000, 0.0000026600000000, -0.0001449800000000 ] - [ -0.0000104800000000, 0.0000065900000000, -0.0001462600000000 ] - [ -0.0000145100000000, 0.0000091100000000, -0.0001409600000000 ] - [ -0.0000079500000000, 0.0000096700000000, -0.0001453900000000 ] - [ 0.0006699500000000, -0.0000115200000000, -0.0001834500000000 ] - [ -0.0008521600000000, -0.0000134900000000, -0.0001877900000000 ] - [ 0.0002166300000000, 0.0006082200000000, -0.0002608500000000 ] - [ 0.0002144600000000, -0.0006245500000000, -0.0001165100000000 ] - [ -0.0000126500000000, 0.0000094400000000, -0.0002807200000000 ] - [ -0.0000101400000000, 0.0000026400000000, -0.0002869300000000 ] - [ -0.0000051500000000, 0.0000075500000000, -0.0002821500000000 ] - [ -0.0000177100000000, 0.0000087100000000, -0.0002817800000000 ] - [ 0.0016028000000000, -0.0000943900000000, 0.0000853100000000 ] - [ -0.0004528900000000, 0.0000001900000000, 0.0000802700000000 ] - [ 0.0301654700000000, -0.0165912600000000, -0.0128630500000000 ] - [ 0.0289488600000000, 0.0156936700000000, 0.0123700900000000 ] - [ 0.0029030500000000, -0.0000168800000000, 0.0000046200000000 ] - [ -0.0011924300000000, 0.0000064200000000, 0.0000942100000000 ] - [ 0.0000121100000000, 0.0007024500000000, 0.0000287700000000 ] - [ 0.0000134400000000, -0.0006886900000000, 0.0001766400000000 ] - [ -0.0000025400000000, -0.0001131900000000, -0.0007153000000000 ] - [ -0.0000021200000000, 0.0000916300000000, -0.0007362000000000 ] - [ -0.0001357600000000, -0.0000108500000000, -0.0007235400000000 ] - [ 0.0001758600000000, -0.0000104200000000, -0.0007249400000000 ] - [ 0.0000117000000000, -0.0000075300000000, 0.0004587700000000 ] - [ 0.0000068600000000, -0.0000088100000000, 0.0004580900000000 ] - [ 0.0000105700000000, -0.0000018500000000, 0.0004588900000000 ] - [ 0.0000073700000000, -0.0000040300000000, 0.0004608100000000 ] - [ 0.0000086600000000, -0.0000040000000000, -0.0002055100000000 ] - [ 0.0000095300000000, -0.0000049700000000, -0.0002014300000000 ] - [ 0.0000102900000000, -0.0000066100000000, -0.0002053500000000 ] - [ 0.0000081400000000, -0.0000062700000000, -0.0002043700000000 ] - [ 0.0000085400000000, -0.0000068600000000, 0.0002769300000000 ] - [ 0.0000101400000000, -0.0000028000000000, 0.0002763500000000 ] - [ 0.0000063200000000, -0.0000074600000000, 0.0002763600000000 ] - [ 0.0000121700000000, -0.0000068000000000, 0.0002765400000000 ] - [ 0.0000099400000000, -0.0000053900000000, 0.0001092600000000 ] - [ 0.0000080900000000, -0.0000052500000000, 0.0001092000000000 ] - [ 0.0000096800000000, -0.0000053500000000, 0.0001053900000000 ] - [ 0.0000093400000000, -0.0000067300000000, 0.0001090700000000 ] - [ 0.0000198500000000, -0.0000055400000000, 0.0002738100000000 ] - [ -0.0000006400000000, -0.0000062300000000, 0.0002734700000000 ] - [ 0.0000094800000000, -0.0000002900000000, 0.0002715900000000 ] - [ 0.0000079400000000, -0.0000101700000000, 0.0002744600000000 ] - [ -0.0000806600000000, -0.0000059400000000, 0.0003213100000000 ] - [ 0.0004267200000000, -0.0000052400000000, 0.0003189400000000 ] - [ 0.0000069900000000, -0.0000564900000000, 0.0004453800000000 ] - [ 0.0000081400000000, 0.0000450400000000, 0.0001938500000000 ] - [ -0.0000425800000000, 0.0000009500000000, 0.0005375200000000 ] - [ 0.0002166300000000, 0.0000008400000000, 0.0005381000000000 ] - [ -0.0000423700000000, -0.0001477000000000, 0.0002987000000000 ] - [ -0.0000428100000000, 0.0001491300000000, 0.0007766700000000 ] - [ -0.0008024900000000, -0.0000016100000000, 0.0002530700000000 ] - [ 0.0000644100000000, 0.0000016100000000, 0.0002519500000000 ] - [ 0.0017208400000000, -0.0014591900000000, -0.0018135500000000 ] - [ 0.0017123100000000, 0.0014494600000000, 0.0023014900000000 ] - [ 0.0022007500000000, 0.0015242600000000, 0.0041845100000000 ] - [ 0.0021988500000000, -0.0015231500000000, -0.0037925000000000 ] - [ 0.0000274300000000, -0.0000059400000000, 0.0001868100000000 ] - [ -0.0004396200000000, -0.0000088200000000, 0.0001832600000000 ] - [ 0.0000046900000000, -0.0000053900000000, 0.0004230100000000 ] - [ 0.0000110800000000, -0.0000071000000000, 0.0004250700000000 ] - [ 0.0000253800000000, 0.0000030000000000, 0.0005155000000000 ] - [ 0.0000217200000000, -0.0000117500000000, 0.0003349600000000 ] - [ 0.0000087100000000, -0.0000053800000000, 0.0001595300000000 ] - [ 0.0000089600000000, -0.0000048700000000, 0.0001552600000000 ] - [ 0.0000074600000000, -0.0000067800000000, 0.0001544200000000 ] - [ 0.0000098400000000, -0.0000063200000000, 0.0001562600000000 ] - [ -0.0952505300000000, 0.0010371900000000, 0.0011958000000000 ] - [ 0.0166249100000000, -0.0000027300000000, 0.0004577400000000 ] - [ 0.0044087100000000, -0.0070617000000000, -0.0002128900000000 ] - [ 0.0044003900000000, 0.0070495000000000, 0.0011243400000000 ] - [ 0.0000097200000000, -0.0000038000000000, -0.0000466600000000 ] - [ 0.0000085200000000, -0.0000081100000000, -0.0000261400000000 ] - [ 0.0000162100000000, -0.0000048800000000, -0.0000382400000000 ] - [ 0.0000043000000000, -0.0000054400000000, -0.0000357200000000 ] - [ 0.0000159400000000, 0.0000119900000000, -0.0002956900000000 ] - [ 0.0000156300000000, -0.0000221700000000, -0.0004070300000000 ] - [ 0.0000257100000000, -0.0000058300000000, -0.0003528900000000 ] - [ -0.0000133100000000, -0.0000064300000000, -0.0003514800000000 ] - [ 0.0000105200000000, -0.0000036100000000, -0.0003994700000000 ] - [ 0.0000086400000000, -0.0000038000000000, -0.0004018700000000 ] - [ 0.0000096400000000, -0.0000079300000000, -0.0004085400000000 ] - [ 0.0000091500000000, -0.0000087100000000, -0.0004053300000000 ] - [ 0.0000092000000000, -0.0000051500000000, 0.0004156500000000 ] - [ 0.0000097900000000, -0.0000066800000000, 0.0004144200000000 ] - [ 0.0000104800000000, -0.0000058900000000, 0.0004151800000000 ] - [ 0.0000078500000000, -0.0000048900000000, 0.0004153500000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004176100000000 ] - [ 0.0000000000000000, -0.0000258800000000, -0.0004927000000000 ] - [ 0.0000224200000000, 0.0000129400000000, -0.0004927000000000 ] - [ -0.0000224200000000, 0.0000129400000000, -0.0004927000000000 ] - [ 0.0000000000000000, 0.0000072500000000, -0.0010285300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010286400000000 ] - [ 0.0000062800000000, -0.0000036200000000, -0.0010285300000000 ] - [ -0.0000062800000000, -0.0000036200000000, -0.0010285300000000 ] - [ 0.0000006200000000, 0.0000003600000000, -0.0008004900000000 ] - [ -0.0000006200000000, 0.0000003600000000, -0.0008004900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007999000000000 ] - [ 0.0000000000000000, -0.0000007100000000, -0.0008004900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007802400000000 ] - [ 0.0000000000000000, -0.0000197500000000, -0.0008017300000000 ] - [ 0.0000171100000000, 0.0000098800000000, -0.0008017300000000 ] - [ -0.0000171100000000, 0.0000098800000000, -0.0008017300000000 ] - [ 0.0000000000000000, -0.0000011300000000, -0.0006840300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006804800000000 ] - [ -0.0000009800000000, 0.0000005700000000, -0.0006840300000000 ] - [ 0.0000009800000000, 0.0000005700000000, -0.0006840300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009716400000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0009727500000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0009727500000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0009727500000000 ] - [ 0.0000000000000000, 0.0000006300000000, -0.0002363400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002368500000000 ] - [ 0.0000005500000000, -0.0000003100000000, -0.0002363400000000 ] - [ -0.0000005500000000, -0.0000003100000000, -0.0002363400000000 ] - [ 0.0007211300000000, 0.0004163400000000, -0.0006808100000000 ] - [ -0.0007211300000000, 0.0004163400000000, -0.0006808100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006636400000000 ] - [ 0.0000000000000000, -0.0008326900000000, -0.0006808100000000 ] - [ 0.0000000000000000, 0.0000653300000000, -0.0003134900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008558600000000 ] - [ 0.0000565800000000, -0.0000326600000000, -0.0003134900000000 ] - [ -0.0000565800000000, -0.0000326600000000, -0.0003134900000000 ] - [ 0.0000011100000000, 0.0000006400000000, -0.0005872700000000 ] - [ -0.0000011100000000, 0.0000006400000000, -0.0005872700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005869900000000 ] - [ 0.0000000000000000, -0.0000012900000000, -0.0005872700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006033100000000 ] - [ 0.0000000000000000, 0.0000006100000000, -0.0006041700000000 ] - [ -0.0000005300000000, -0.0000003000000000, -0.0006041700000000 ] - [ 0.0000005300000000, -0.0000003000000000, -0.0006041700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012093300000000 ] - [ 0.0000000000000000, 0.0018456600000000, 0.0001186100000000 ] - [ -0.0015983900000000, -0.0009228300000000, 0.0001186100000000 ] - [ 0.0015983900000000, -0.0009228300000000, 0.0001186100000000 ] - [ -0.0000029900000000, -0.0000017300000000, -0.0007440800000000 ] - [ 0.0000029900000000, -0.0000017300000000, -0.0007440800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007641800000000 ] - [ 0.0000000000000000, 0.0000034500000000, -0.0007440800000000 ] - [ 0.0000000000000000, -0.0130549400000000, 0.0100028200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026107300000000 ] - [ -0.0113059100000000, 0.0065274700000000, 0.0100028200000000 ] - [ 0.0113059100000000, 0.0065274700000000, 0.0100028200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0484006600000000 ] - [ 0.0000000000000000, 0.0008165200000000, 0.0027006400000000 ] - [ -0.0007071300000000, -0.0004082600000000, 0.0027006400000000 ] - [ 0.0007071300000000, -0.0004082600000000, 0.0027006400000000 ] - [ -0.0001377800000000, -0.0000795500000000, -0.0011586400000000 ] - [ 0.0001377800000000, -0.0000795500000000, -0.0011586400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013829000000000 ] - [ 0.0000000000000000, 0.0001590900000000, -0.0011586400000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0009256300000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0009256300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009257300000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0009256300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002576400000000 ] - [ 0.0000000000000000, -0.0000017100000000, 0.0002588500000000 ] - [ 0.0000014800000000, 0.0000008600000000, 0.0002588500000000 ] - [ -0.0000014800000000, 0.0000008600000000, 0.0002588500000000 ] - [ 0.0000000000000000, 0.0000006900000000, 0.0007432100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007417600000000 ] - [ 0.0000006000000000, -0.0000003500000000, 0.0007432100000000 ] - [ -0.0000006000000000, -0.0000003500000000, 0.0007432100000000 ] - [ 0.0000000000000000, -0.0000011100000000, 0.0005776600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005693600000000 ] - [ -0.0000009600000000, 0.0000005500000000, 0.0005776600000000 ] - [ 0.0000009600000000, 0.0000005500000000, 0.0005776600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007537000000000 ] - [ 0.0000000000000000, 0.0000033400000000, 0.0007348500000000 ] - [ -0.0000028900000000, -0.0000016700000000, 0.0007348500000000 ] - [ 0.0000028900000000, -0.0000016700000000, 0.0007348500000000 ] - [ 0.0000000000000000, 0.0000306900000000, 0.0004353800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019152300000000 ] - [ 0.0000265800000000, -0.0000153500000000, 0.0004353800000000 ] - [ -0.0000265800000000, -0.0000153500000000, 0.0004353800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006292000000000 ] - [ 0.0000000000000000, -0.0003935600000000, 0.0011553200000000 ] - [ 0.0003408300000000, 0.0001967800000000, 0.0011553200000000 ] - [ -0.0003408300000000, 0.0001967800000000, 0.0011553200000000 ] - [ 0.0000000000000000, -0.0039255200000000, 0.0045520400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010617700000000 ] - [ -0.0033996000000000, 0.0019627600000000, 0.0045520400000000 ] - [ 0.0033996000000000, 0.0019627600000000, 0.0045520400000000 ] - [ 0.0021027100000000, 0.0012140000000000, 0.0044295600000000 ] - [ -0.0021027100000000, 0.0012140000000000, 0.0044295600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010726800000000 ] - [ 0.0000000000000000, -0.0024280000000000, 0.0044295600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007616500000000 ] - [ 0.0000000000000000, -0.0000543600000000, 0.0009346500000000 ] - [ 0.0000470700000000, 0.0000271800000000, 0.0009346500000000 ] - [ -0.0000470700000000, 0.0000271800000000, 0.0009346500000000 ] - [ 0.0000004200000000, 0.0000002400000000, 0.0006240100000000 ] - [ -0.0000004200000000, 0.0000002400000000, 0.0006240100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006243600000000 ] - [ 0.0000000000000000, -0.0000004800000000, 0.0006240100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1027269100000000 ] - [ 0.0000000000000000, 0.0007748000000000, -0.0023384500000000 ] - [ -0.0006710000000000, -0.0003874000000000, -0.0023384500000000 ] - [ 0.0006710000000000, -0.0003874000000000, -0.0023384500000000 ] - [ -0.0000029700000000, -0.0000017100000000, 0.0004153400000000 ] - [ 0.0000029700000000, -0.0000017100000000, 0.0004153400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004687600000000 ] - [ 0.0000000000000000, 0.0000034200000000, 0.0004153400000000 ] - [ 0.0000346600000000, 0.0000200100000000, 0.0001605700000000 ] - [ -0.0000346600000000, 0.0000200100000000, 0.0001605700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000733200000000 ] - [ 0.0000000000000000, -0.0000400200000000, 0.0001605700000000 ] - [ 0.0000000000000000, -0.0000017500000000, 0.0000697200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000658000000000 ] - [ -0.0000015200000000, 0.0000008800000000, 0.0000697200000000 ] - [ 0.0000015200000000, 0.0000008800000000, 0.0000697200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008842800000000 ] - [ 0.0000000000000000, 0.0000005500000000, 0.0008824500000000 ] - [ -0.0000004800000000, -0.0000002800000000, 0.0008824500000000 ] - [ 0.0000004800000000, -0.0000002800000000, 0.0008824500000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0004095500000000 ] - [ 0.0000000000000000, 0.0000264700000000, 0.0004830200000000 ] - [ -0.0000229300000000, -0.0000132400000000, 0.0004830200000000 ] - [ 0.0000229300000000, -0.0000132400000000, 0.0004830200000000 ] - [ 0.0000000000000000, -0.0000068200000000, -0.0000921800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000923300000000 ] - [ -0.0000059000000000, 0.0000034100000000, -0.0000921800000000 ] - [ 0.0000059000000000, 0.0000034100000000, -0.0000921800000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0001362600000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0001362600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001357200000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0001362600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001358600000000 ] - [ 0.0000000000000000, 0.0000196800000000, 0.0001589500000000 ] - [ -0.0000170400000000, -0.0000098400000000, 0.0001589500000000 ] - [ 0.0000170400000000, -0.0000098400000000, 0.0001589500000000 ] - [ 0.0000000000000000, 0.0000008300000000, 0.0002536300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002503000000000 ] - [ 0.0000007200000000, -0.0000004200000000, 0.0002536300000000 ] - [ -0.0000007200000000, -0.0000004200000000, 0.0002536300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000380300000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0000368400000000 ] - [ 0.0000001300000000, 0.0000000800000000, -0.0000368400000000 ] - [ -0.0000001300000000, 0.0000000800000000, -0.0000368400000000 ] - [ 0.0000000000000000, -0.0000007800000000, 0.0007009000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007003100000000 ] - [ -0.0000006800000000, 0.0000003900000000, 0.0007009000000000 ] - [ 0.0000006800000000, 0.0000003900000000, 0.0007009000000000 ] - [ -0.0007149100000000, -0.0004127600000000, 0.0009114400000000 ] - [ 0.0007149100000000, -0.0004127600000000, 0.0009114400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004328000000000 ] - [ 0.0000000000000000, 0.0008255100000000, 0.0009114400000000 ] - [ 0.0000000000000000, -0.0000653700000000, 0.0003637800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009028000000000 ] - [ -0.0000566100000000, 0.0000326800000000, 0.0003637800000000 ] - [ 0.0000566100000000, 0.0000326800000000, 0.0003637800000000 ] - [ -0.0000010000000000, -0.0000005800000000, 0.0003482700000000 ] - [ 0.0000010000000000, -0.0000005800000000, 0.0003482700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003479500000000 ] - [ 0.0000000000000000, 0.0000011500000000, 0.0003482700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003295500000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0003304200000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0003304200000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0003304200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008307300000000 ] - [ 0.0000000000000000, -0.0018559700000000, -0.0004920200000000 ] - [ 0.0016073200000000, 0.0009279900000000, -0.0004920200000000 ] - [ -0.0016073200000000, 0.0009279900000000, -0.0004920200000000 ] - [ 0.0000026200000000, 0.0000015100000000, 0.0001814000000000 ] - [ -0.0000026200000000, 0.0000015100000000, 0.0001814000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002026400000000 ] - [ 0.0000000000000000, -0.0000030200000000, 0.0001814000000000 ] - [ 0.0000000000000000, 0.0132354700000000, -0.0097593200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025074500000000 ] - [ 0.0114622500000000, -0.0066177300000000, -0.0097593200000000 ] - [ -0.0114622500000000, -0.0066177300000000, -0.0097593200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0456373300000000 ] - [ 0.0000000000000000, -0.0008189500000000, -0.0025020400000000 ] - [ 0.0007092300000000, 0.0004094800000000, -0.0025020400000000 ] - [ -0.0007092300000000, 0.0004094800000000, -0.0025020400000000 ] - [ 0.0001396200000000, 0.0000806100000000, -0.0003130600000000 ] - [ -0.0001396200000000, 0.0000806100000000, -0.0003130600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000870300000000 ] - [ 0.0000000000000000, -0.0001612200000000, -0.0003130600000000 ] - [ -0.0000009700000000, -0.0000005600000000, -0.0000111000000000 ] - [ 0.0000009700000000, -0.0000005600000000, -0.0000111000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000095200000000 ] - [ 0.0000000000000000, 0.0000011300000000, -0.0000111000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006659600000000 ] - [ 0.0000000000000000, 0.0000094700000000, -0.0006708600000000 ] - [ -0.0000082000000000, -0.0000047300000000, -0.0006708600000000 ] - [ 0.0000082000000000, -0.0000047300000000, -0.0006708600000000 ] - [ 0.0000000000000000, -0.0000062600000000, -0.0001919300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001850500000000 ] - [ -0.0000054200000000, 0.0000031300000000, -0.0001919300000000 ] - [ 0.0000054200000000, 0.0000031300000000, -0.0001919300000000 ] - [ 0.0000000000000000, -0.0000028600000000, -0.0003617700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003589200000000 ] - [ -0.0000024800000000, 0.0000014300000000, -0.0003617700000000 ] - [ 0.0000024800000000, 0.0000014300000000, -0.0003617700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002041900000000 ] - [ 0.0000000000000000, -0.0000008600000000, -0.0001835500000000 ] - [ 0.0000007400000000, 0.0000004300000000, -0.0001835500000000 ] - [ -0.0000007400000000, 0.0000004300000000, -0.0001835500000000 ] - [ 0.0000000000000000, -0.0000279000000000, 0.0002051300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012581300000000 ] - [ -0.0000241600000000, 0.0000139500000000, 0.0002051300000000 ] - [ 0.0000241600000000, 0.0000139500000000, 0.0002051300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004599800000000 ] - [ 0.0000000000000000, 0.0004006100000000, -0.0000662000000000 ] - [ -0.0003469400000000, -0.0002003100000000, -0.0000662000000000 ] - [ 0.0003469400000000, -0.0002003100000000, -0.0000662000000000 ] - [ 0.0000000000000000, 0.0039745000000000, -0.0041218200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015643800000000 ] - [ 0.0034420200000000, -0.0019872500000000, -0.0041218200000000 ] - [ -0.0034420200000000, -0.0019872500000000, -0.0041218200000000 ] - [ -0.0020591000000000, -0.0011888200000000, -0.0040120400000000 ] - [ 0.0020591000000000, -0.0011888200000000, -0.0040120400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014231000000000 ] - [ 0.0000000000000000, 0.0023776500000000, -0.0040120400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000963400000000 ] - [ 0.0000000000000000, 0.0000596200000000, -0.0000849300000000 ] - [ -0.0000516300000000, -0.0000298100000000, -0.0000849300000000 ] - [ 0.0000516300000000, -0.0000298100000000, -0.0000849300000000 ] - [ -0.0000010100000000, -0.0000005900000000, -0.0003163000000000 ] - [ 0.0000010100000000, -0.0000005900000000, -0.0003163000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003221200000000 ] - [ 0.0000000000000000, 0.0000011700000000, -0.0003163000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1006821200000000 ] - [ 0.0000000000000000, -0.0007645700000000, 0.0032383300000000 ] - [ 0.0006621400000000, 0.0003822900000000, 0.0032383300000000 ] - [ -0.0006621400000000, 0.0003822900000000, 0.0032383300000000 ] - [ -0.0000031600000000, -0.0000018300000000, -0.0004892100000000 ] - [ 0.0000031600000000, -0.0000018300000000, -0.0004892100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005443100000000 ] - [ 0.0000000000000000, 0.0000036500000000, -0.0004892100000000 ] - [ -0.0000324900000000, -0.0000187600000000, -0.0008349300000000 ] - [ 0.0000324900000000, -0.0000187600000000, -0.0008349300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007520000000000 ] - [ 0.0000000000000000, 0.0000375200000000, -0.0008349300000000 ] - [ 0.0000000000000000, 0.0000037500000000, -0.0008727400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008656700000000 ] - [ 0.0000032500000000, -0.0000018700000000, -0.0008727400000000 ] - [ -0.0000032500000000, -0.0000018700000000, -0.0008727400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000532300000000 ] - [ 0.0000000000000000, -0.0000038000000000, -0.0000511000000000 ] - [ 0.0000032900000000, 0.0000019000000000, -0.0000511000000000 ] - [ -0.0000032900000000, 0.0000019000000000, -0.0000511000000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0291900900000000, 0.0158585500000000, 0.0123876500000000 ] - [ 0.0304180600000000, -0.0167658400000000, -0.0130452000000000 ] - [ -0.0004835500000000, -0.0000000700000000, -0.0000044500000000 ] - [ 0.0015561200000000, -0.0000930900000000, 0.0000020500000000 ] - [ -0.0000119200000000, 0.0000066400000000, -0.0005587400000000 ] - [ -0.0000113200000000, 0.0000065000000000, -0.0005590500000000 ] - [ -0.0000115200000000, 0.0000071400000000, -0.0005589700000000 ] - [ -0.0000119500000000, 0.0000074100000000, -0.0005587100000000 ] - [ -0.0000174700000000, 0.0000071000000000, -0.0003326200000000 ] - [ -0.0000062800000000, 0.0000068500000000, -0.0003327300000000 ] - [ -0.0000094100000000, 0.0000054400000000, -0.0003655800000000 ] - [ -0.0000098000000000, 0.0000093000000000, -0.0003000600000000 ] - [ -0.0000114800000000, 0.0000077900000000, -0.0003232400000000 ] - [ -0.0000112700000000, 0.0000075100000000, -0.0003232300000000 ] - [ -0.0000113700000000, 0.0000073700000000, -0.0003231900000000 ] - [ -0.0000115900000000, 0.0000075200000000, -0.0003231600000000 ] - [ 0.0002643800000000, -0.0001484000000000, 0.0008551600000000 ] - [ 0.0002635000000000, 0.0001640300000000, -0.0012852300000000 ] - [ -0.0000065900000000, 0.0000072800000000, -0.0002142400000000 ] - [ -0.0001002400000000, 0.0000064900000000, -0.0002148700000000 ] - [ -0.0000109500000000, 0.0000074000000000, -0.0005073800000000 ] - [ -0.0000121000000000, 0.0000078000000000, -0.0005048500000000 ] - [ -0.0000115000000000, 0.0000070600000000, -0.0005057600000000 ] - [ -0.0000111900000000, 0.0000063800000000, -0.0005061900000000 ] - [ -0.0000111000000000, 0.0000052100000000, 0.0002274200000000 ] - [ -0.0000118700000000, 0.0000081700000000, 0.0002351300000000 ] - [ -0.0000140500000000, 0.0000074200000000, 0.0002311100000000 ] - [ -0.0000085600000000, 0.0000069700000000, 0.0002307600000000 ] - [ 0.0000226600000000, 0.0000074200000000, 0.0001134200000000 ] - [ -0.0000439400000000, 0.0000072100000000, 0.0001136800000000 ] - [ -0.0000409600000000, 0.0000087000000000, 0.0001560300000000 ] - [ -0.0000413300000000, 0.0000054900000000, 0.0000715200000000 ] - [ -0.0000173900000000, 0.0004118100000000, -0.0002001500000000 ] - [ -0.0000169000000000, -0.0003961000000000, 0.0002507500000000 ] - [ 0.0006825000000000, 0.0000057900000000, 0.0000254600000000 ] - [ -0.0015591100000000, 0.0000061700000000, 0.0000229800000000 ] - [ -0.0000115900000000, 0.0000071300000000, -0.0001202600000000 ] - [ -0.0000117200000000, 0.0000077000000000, -0.0001198600000000 ] - [ -0.0000123500000000, 0.0000069400000000, -0.0001199900000000 ] - [ -0.0000113700000000, 0.0000071400000000, -0.0001204800000000 ] - [ -0.0000137300000000, 0.0000451200000000, -0.0000696900000000 ] - [ -0.0000142000000000, -0.0000311200000000, -0.0002044000000000 ] - [ 0.0001044900000000, 0.0000070400000000, -0.0001372800000000 ] - [ -0.0000799700000000, 0.0000067200000000, -0.0001374000000000 ] - [ 0.0000186600000000, -0.0000096100000000, -0.0001826700000000 ] - [ 0.0000188300000000, -0.0000111800000000, -0.0001828700000000 ] - [ 0.0000200700000000, -0.0000106500000000, -0.0001826500000000 ] - [ 0.0000173600000000, -0.0000105700000000, -0.0001824600000000 ] - [ 0.0029675800000000, -0.0000173200000000, -0.0003764700000000 ] - [ -0.0012006300000000, 0.0000071200000000, -0.0002888800000000 ] - [ 0.0000121600000000, 0.0007093700000000, -0.0003567800000000 ] - [ 0.0000141400000000, -0.0006921500000000, -0.0002042000000000 ] - [ -0.0000115800000000, 0.0000052300000000, 0.0000568100000000 ] - [ -0.0000107700000000, 0.0000080400000000, 0.0000585300000000 ] - [ -0.0000135600000000, 0.0000068400000000, 0.0000576900000000 ] - [ -0.0000083400000000, 0.0000072900000000, 0.0000577500000000 ] - [ -0.0000117800000000, -0.0000082400000000, 0.0001028200000000 ] - [ -0.0000111500000000, 0.0000209300000000, 0.0000954400000000 ] - [ -0.0000423700000000, 0.0000059500000000, 0.0000990500000000 ] - [ 0.0000138000000000, 0.0000062600000000, 0.0000993800000000 ] - [ 0.0000185600000000, -0.0000102900000000, -0.0007360100000000 ] - [ 0.0000189800000000, -0.0000103300000000, -0.0007359700000000 ] - [ 0.0000184400000000, -0.0000111000000000, -0.0007359500000000 ] - [ 0.0000186600000000, -0.0000106100000000, -0.0007361200000000 ] - [ 0.0000073800000000, -0.0000043000000000, 0.0004579000000000 ] - [ 0.0000106200000000, -0.0000004900000000, 0.0004579800000000 ] - [ 0.0000056300000000, -0.0000096400000000, 0.0004562100000000 ] - [ 0.0000123700000000, -0.0000079000000000, 0.0004563800000000 ] - [ 0.0000104900000000, -0.0000054800000000, -0.0002041100000000 ] - [ 0.0000078300000000, -0.0000047700000000, -0.0002131700000000 ] - [ 0.0000081700000000, -0.0000051900000000, -0.0002041500000000 ] - [ 0.0000099000000000, -0.0000066800000000, -0.0002073700000000 ] - [ 0.0000098200000000, -0.0000079900000000, 0.0002831400000000 ] - [ 0.0000086600000000, -0.0000047900000000, 0.0002654200000000 ] - [ 0.0000063400000000, -0.0000048000000000, 0.0002746000000000 ] - [ 0.0000154100000000, -0.0000054500000000, 0.0002738300000000 ] - [ 0.0022076300000000, -0.0015342600000000, -0.0038951600000000 ] - [ 0.0022091500000000, 0.0015331500000000, 0.0041189700000000 ] - [ -0.0004481800000000, -0.0000078700000000, 0.0001006800000000 ] - [ 0.0000277200000000, -0.0000060300000000, 0.0001043900000000 ] - [ 0.0000084000000000, -0.0000045300000000, 0.0002785100000000 ] - [ 0.0000097800000000, -0.0000050000000000, 0.0002781800000000 ] - [ 0.0000093600000000, -0.0000064400000000, 0.0002787600000000 ] - [ 0.0000086400000000, -0.0000055800000000, 0.0002789100000000 ] - [ 0.0000084100000000, -0.0000573200000000, 0.0003494500000000 ] - [ 0.0000068200000000, 0.0000472800000000, 0.0002976900000000 ] - [ -0.0000830200000000, -0.0000060500000000, 0.0003217300000000 ] - [ 0.0004315300000000, -0.0000074500000000, 0.0003222900000000 ] - [ -0.0000022000000000, 0.0000015800000000, 0.0005437900000000 ] - [ -0.0000021900000000, 0.0000014300000000, 0.0005443600000000 ] - [ -0.0000025200000000, 0.0000001700000000, 0.0005441400000000 ] - [ -0.0000022900000000, -0.0000001600000000, 0.0005436300000000 ] - [ -0.0000027900000000, 0.0000014600000000, 0.0002498000000000 ] - [ -0.0000016800000000, 0.0000008000000000, 0.0002542200000000 ] - [ -0.0000018900000000, 0.0000009000000000, 0.0002505600000000 ] - [ -0.0000028700000000, 0.0000015700000000, 0.0002516300000000 ] - [ 0.0000039100000000, -0.0000054100000000, 0.0001744100000000 ] - [ 0.0000121500000000, -0.0000065000000000, 0.0001735100000000 ] - [ 0.0000243700000000, 0.0000015600000000, 0.0002214100000000 ] - [ 0.0000229500000000, -0.0000115200000000, 0.0001291300000000 ] - [ 0.0022038000000000, 0.0015225500000000, 0.0024889500000000 ] - [ 0.0022122800000000, -0.0015428100000000, -0.0016536400000000 ] - [ 0.0000254100000000, -0.0000065000000000, 0.0004253900000000 ] - [ -0.0004466400000000, -0.0000103700000000, 0.0004260200000000 ] - [ 0.0000060900000000, -0.0000056400000000, 0.0001560100000000 ] - [ 0.0000098700000000, -0.0000062600000000, 0.0001562900000000 ] - [ 0.0000242500000000, 0.0000028900000000, 0.0002478200000000 ] - [ 0.0000229300000000, -0.0000130100000000, 0.0000650900000000 ] - [ 0.0000075100000000, -0.0000022700000000, 0.0004449900000000 ] - [ 0.0000094400000000, -0.0000075800000000, 0.0004508100000000 ] - [ 0.0000163200000000, -0.0000071600000000, 0.0004469500000000 ] - [ 0.0000037900000000, -0.0000060500000000, 0.0004473400000000 ] - [ -0.0961935600000000, 0.0010446800000000, 0.0007039800000000 ] - [ 0.0166177500000000, -0.0000012100000000, -0.0000361300000000 ] - [ 0.0044207600000000, -0.0070498200000000, -0.0007025800000000 ] - [ 0.0044142200000000, 0.0070376200000000, 0.0006275500000000 ] - [ 0.0000082900000000, -0.0000052600000000, -0.0003353300000000 ] - [ 0.0000094300000000, -0.0000051800000000, -0.0003355300000000 ] - [ 0.0000089600000000, -0.0000061000000000, -0.0003359900000000 ] - [ 0.0000089700000000, -0.0000057700000000, -0.0003360400000000 ] - [ 0.0000082600000000, -0.0000067300000000, -0.0004025100000000 ] - [ 0.0000105300000000, -0.0000069900000000, -0.0004018000000000 ] - [ 0.0000093900000000, -0.0000052800000000, -0.0004021400000000 ] - [ 0.0000090500000000, -0.0000041000000000, -0.0004014800000000 ] - [ 0.0000090300000000, 0.0000473800000000, 0.0002904000000000 ] - [ 0.0000051700000000, -0.0000561200000000, 0.0005454900000000 ] - [ 0.0004301100000000, -0.0000053300000000, 0.0004170900000000 ] - [ -0.0000824100000000, -0.0000079300000000, 0.0004187400000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0113011600000000, 0.0065247300000000, 0.0099698700000000 ] - [ -0.0113011600000000, 0.0065247300000000, 0.0099698700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024305300000000 ] - [ 0.0000000000000000, -0.0130494600000000, 0.0099698700000000 ] - [ 0.0000002500000000, -0.0000001400000000, -0.0010226300000000 ] - [ -0.0000002500000000, -0.0000001400000000, -0.0010226300000000 ] - [ 0.0000000000000000, 0.0000002800000000, -0.0010226300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010223900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007396300000000 ] - [ 0.0000000000000000, -0.0000264000000000, -0.0008143000000000 ] - [ 0.0000228600000000, 0.0000132000000000, -0.0008143000000000 ] - [ -0.0000228600000000, 0.0000132000000000, -0.0008143000000000 ] - [ 0.0000001900000000, 0.0000001100000000, -0.0007921300000000 ] - [ -0.0000001900000000, 0.0000001100000000, -0.0007921300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007919800000000 ] - [ 0.0000000000000000, -0.0000002100000000, -0.0007921300000000 ] - [ -0.0007182600000000, 0.0004146900000000, -0.0010044900000000 ] - [ 0.0007182600000000, 0.0004146900000000, -0.0010044900000000 ] - [ 0.0000000000000000, -0.0008293700000000, -0.0010044900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003317400000000 ] - [ 0.0000010200000000, 0.0000005900000000, -0.0009696300000000 ] - [ -0.0000010200000000, 0.0000005900000000, -0.0009696300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009662200000000 ] - [ 0.0000000000000000, -0.0000011800000000, -0.0009696300000000 ] - [ 0.0000032900000000, -0.0000019000000000, -0.0002270900000000 ] - [ -0.0000032900000000, -0.0000019000000000, -0.0002270900000000 ] - [ 0.0000000000000000, 0.0000038000000000, -0.0002270900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002477000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003191400000000 ] - [ 0.0000000000000000, 0.0005210400000000, -0.0003756500000000 ] - [ -0.0004512400000000, -0.0002605200000000, -0.0003756500000000 ] - [ 0.0004512400000000, -0.0002605200000000, -0.0003756500000000 ] - [ -0.0009260600000000, 0.0005346600000000, -0.0003530000000000 ] - [ 0.0009260600000000, 0.0005346600000000, -0.0003530000000000 ] - [ 0.0000000000000000, -0.0010693200000000, -0.0003530000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005612600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005810300000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0005820900000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0005820900000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0005820900000000 ] - [ -0.0000561900000000, -0.0000324400000000, -0.0004707500000000 ] - [ 0.0000561900000000, -0.0000324400000000, -0.0004707500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010107500000000 ] - [ 0.0000000000000000, 0.0000648900000000, -0.0004707500000000 ] - [ -0.0000034200000000, -0.0000019700000000, -0.0006540100000000 ] - [ 0.0000034200000000, -0.0000019700000000, -0.0006540100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006571900000000 ] - [ 0.0000000000000000, 0.0000039500000000, -0.0006540100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0480265600000000 ] - [ 0.0000000000000000, 0.0008126000000000, 0.0023061300000000 ] - [ -0.0007037300000000, -0.0004063000000000, 0.0023061300000000 ] - [ 0.0007037300000000, -0.0004063000000000, 0.0023061300000000 ] - [ 0.0000164200000000, -0.0000094800000000, -0.0004043400000000 ] - [ -0.0000164200000000, -0.0000094800000000, -0.0004043400000000 ] - [ 0.0000000000000000, 0.0000189600000000, -0.0004043400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004045600000000 ] - [ 0.0000587500000000, 0.0000339200000000, -0.0003736200000000 ] - [ -0.0000587500000000, 0.0000339200000000, -0.0003736200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003487300000000 ] - [ 0.0000000000000000, -0.0000678400000000, -0.0003736200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011989000000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0011996300000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0011996300000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0011996300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009225100000000 ] - [ 0.0000000000000000, 0.0000009200000000, 0.0009193300000000 ] - [ -0.0000007900000000, -0.0000004600000000, 0.0009193300000000 ] - [ 0.0000007900000000, -0.0000004600000000, 0.0009193300000000 ] - [ 0.0000022200000000, 0.0000012800000000, 0.0002562700000000 ] - [ -0.0000022200000000, 0.0000012800000000, 0.0002562700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002480800000000 ] - [ 0.0000000000000000, -0.0000025700000000, 0.0002562700000000 ] - [ 0.0000043500000000, -0.0000025100000000, 0.0007255200000000 ] - [ -0.0000043500000000, -0.0000025100000000, 0.0007255200000000 ] - [ 0.0000000000000000, 0.0000050200000000, 0.0007255200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007776900000000 ] - [ -0.0020936500000000, 0.0012087700000000, 0.0043490000000000 ] - [ 0.0020936500000000, 0.0012087700000000, 0.0043490000000000 ] - [ 0.0000000000000000, -0.0024175300000000, 0.0043490000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011320900000000 ] - [ 0.0000002900000000, 0.0000001700000000, 0.0007369300000000 ] - [ -0.0000002900000000, 0.0000001700000000, 0.0007369300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007368500000000 ] - [ 0.0000000000000000, -0.0000003300000000, 0.0007369300000000 ] - [ 0.0001270200000000, -0.0000733400000000, 0.0004344000000000 ] - [ -0.0001270200000000, -0.0000733400000000, 0.0004344000000000 ] - [ 0.0000000000000000, 0.0001466700000000, 0.0004344000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018993500000000 ] - [ 0.0000012500000000, 0.0000007200000000, 0.0010074500000000 ] - [ -0.0000012500000000, 0.0000007200000000, 0.0010074500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010077700000000 ] - [ 0.0000000000000000, -0.0000014500000000, 0.0010074500000000 ] - [ -0.0000029000000000, 0.0000016700000000, 0.0007207300000000 ] - [ 0.0000029000000000, 0.0000016700000000, 0.0007207300000000 ] - [ 0.0000000000000000, -0.0000033500000000, 0.0007207300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007114200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005105300000000 ] - [ 0.0000000000000000, -0.0001043400000000, 0.0006807900000000 ] - [ 0.0000903600000000, 0.0000521700000000, 0.0006807900000000 ] - [ -0.0000903600000000, 0.0000521700000000, 0.0006807900000000 ] - [ 0.0039874400000000, 0.0023021500000000, 0.0045998000000000 ] - [ -0.0039874400000000, 0.0023021500000000, 0.0045998000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008100800000000 ] - [ 0.0000000000000000, -0.0046043000000000, 0.0045998000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004907500000000 ] - [ 0.0000000000000000, -0.0000540200000000, 0.0006607000000000 ] - [ 0.0000467800000000, 0.0000270100000000, 0.0006607000000000 ] - [ -0.0000467800000000, 0.0000270100000000, 0.0006607000000000 ] - [ -0.0000092200000000, -0.0000053200000000, 0.0009058000000000 ] - [ 0.0000092200000000, -0.0000053200000000, 0.0009058000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009581100000000 ] - [ 0.0000000000000000, 0.0000106500000000, 0.0009058000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1023736700000000 ] - [ 0.0000000000000000, 0.0007711400000000, -0.0028175600000000 ] - [ -0.0006678300000000, -0.0003855700000000, -0.0028175600000000 ] - [ 0.0006678300000000, -0.0003855700000000, -0.0028175600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001327300000000 ] - [ 0.0000000000000000, -0.0000003200000000, 0.0001325400000000 ] - [ 0.0000002700000000, 0.0000001600000000, 0.0001325400000000 ] - [ -0.0000002700000000, 0.0000001600000000, 0.0001325400000000 ] - [ 0.0000004000000000, -0.0000002300000000, 0.0000620200000000 ] - [ -0.0000004000000000, -0.0000002300000000, 0.0000620200000000 ] - [ 0.0000000000000000, 0.0000004700000000, 0.0000620200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000611900000000 ] - [ -0.0000257600000000, -0.0000148700000000, 0.0005257900000000 ] - [ 0.0000257600000000, -0.0000148700000000, 0.0005257900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020005100000000 ] - [ 0.0000000000000000, 0.0000297500000000, 0.0005257900000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0114546600000000, -0.0066133500000000, -0.0098486100000000 ] - [ 0.0114546600000000, -0.0066133500000000, -0.0098486100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024470100000000 ] - [ 0.0000000000000000, 0.0132267000000000, -0.0098486100000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0001035500000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0001035500000000 ] - [ 0.0000000000000000, -0.0000001400000000, -0.0001035500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001008300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000700900000000 ] - [ 0.0000000000000000, 0.0000253900000000, 0.0001458800000000 ] - [ -0.0000219900000000, -0.0000127000000000, 0.0001458800000000 ] - [ 0.0000219900000000, -0.0000127000000000, 0.0001458800000000 ] - [ 0.0000003100000000, 0.0000001800000000, 0.0001421800000000 ] - [ -0.0000003100000000, 0.0000001800000000, 0.0001421800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001396700000000 ] - [ 0.0000000000000000, -0.0000003500000000, 0.0001421800000000 ] - [ 0.0007130900000000, -0.0004117000000000, 0.0005759300000000 ] - [ -0.0007130900000000, -0.0004117000000000, 0.0005759300000000 ] - [ 0.0000000000000000, 0.0008234000000000, 0.0005759300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007581300000000 ] - [ 0.0000007000000000, 0.0000004100000000, -0.0000338600000000 ] - [ -0.0000007000000000, 0.0000004100000000, -0.0000338600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000409700000000 ] - [ 0.0000000000000000, -0.0000008100000000, -0.0000338600000000 ] - [ -0.0000032300000000, 0.0000018700000000, 0.0007035900000000 ] - [ 0.0000032300000000, 0.0000018700000000, 0.0007035900000000 ] - [ 0.0000000000000000, -0.0000037300000000, 0.0007035900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007240500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005537300000000 ] - [ 0.0000000000000000, -0.0005256300000000, 0.0006141800000000 ] - [ 0.0004552100000000, 0.0002628100000000, 0.0006141800000000 ] - [ -0.0004552100000000, 0.0002628100000000, 0.0006141800000000 ] - [ 0.0009268300000000, -0.0005351000000000, 0.0004028000000000 ] - [ -0.0009268300000000, -0.0005351000000000, 0.0004028000000000 ] - [ 0.0000000000000000, 0.0010702100000000, 0.0004028000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005229200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003388100000000 ] - [ 0.0000000000000000, 0.0000020200000000, 0.0003372500000000 ] - [ -0.0000017500000000, -0.0000010100000000, 0.0003372500000000 ] - [ 0.0000017500000000, -0.0000010100000000, 0.0003372500000000 ] - [ 0.0000594300000000, 0.0000343100000000, 0.0001936500000000 ] - [ -0.0000594300000000, 0.0000343100000000, 0.0001936500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007276400000000 ] - [ 0.0000000000000000, -0.0000686200000000, 0.0001936500000000 ] - [ 0.0000039100000000, 0.0000022600000000, 0.0002841700000000 ] - [ -0.0000039100000000, 0.0000022600000000, 0.0002841700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002860500000000 ] - [ 0.0000000000000000, -0.0000045200000000, 0.0002841700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0460251600000000 ] - [ 0.0000000000000000, -0.0008121600000000, -0.0028726600000000 ] - [ 0.0007033500000000, 0.0004060800000000, -0.0028726600000000 ] - [ -0.0007033500000000, 0.0004060800000000, -0.0028726600000000 ] - [ -0.0000175700000000, 0.0000101400000000, 0.0005145800000000 ] - [ 0.0000175700000000, 0.0000101400000000, 0.0005145800000000 ] - [ 0.0000000000000000, -0.0000202900000000, 0.0005145800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005164300000000 ] - [ -0.0000600200000000, -0.0000346500000000, 0.0005799100000000 ] - [ 0.0000600200000000, -0.0000346500000000, 0.0005799100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005554100000000 ] - [ 0.0000000000000000, 0.0000693000000000, 0.0005799100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002858100000000 ] - [ 0.0000000000000000, 0.0000020300000000, -0.0002821400000000 ] - [ -0.0000017600000000, -0.0000010200000000, -0.0002821400000000 ] - [ 0.0000017600000000, -0.0000010200000000, -0.0002821400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000003900000000 ] - [ 0.0000000000000000, 0.0000080900000000, -0.0000093600000000 ] - [ -0.0000070100000000, -0.0000040500000000, -0.0000093600000000 ] - [ 0.0000070100000000, -0.0000040500000000, -0.0000093600000000 ] - [ 0.0000072800000000, 0.0000042000000000, -0.0006661000000000 ] - [ -0.0000072800000000, 0.0000042000000000, -0.0006661000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006534400000000 ] - [ 0.0000000000000000, -0.0000084000000000, -0.0006661000000000 ] - [ 0.0000060800000000, -0.0000035100000000, -0.0001679200000000 ] - [ -0.0000060800000000, -0.0000035100000000, -0.0001679200000000 ] - [ 0.0000000000000000, 0.0000070200000000, -0.0001679200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002262700000000 ] - [ 0.0020355700000000, -0.0011752300000000, -0.0040611500000000 ] - [ -0.0020355700000000, -0.0011752300000000, -0.0040611500000000 ] - [ 0.0000000000000000, 0.0023504700000000, -0.0040611500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013294200000000 ] - [ 0.0000056900000000, 0.0000032800000000, -0.0001650200000000 ] - [ -0.0000056900000000, 0.0000032800000000, -0.0001650200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001716300000000 ] - [ 0.0000000000000000, -0.0000065700000000, -0.0001650200000000 ] - [ -0.0001438300000000, 0.0000830400000000, 0.0002151900000000 ] - [ 0.0001438300000000, 0.0000830400000000, 0.0002151900000000 ] - [ 0.0000000000000000, -0.0001660800000000, 0.0002151900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012543700000000 ] - [ 0.0000157600000000, 0.0000091000000000, 0.0000908000000000 ] - [ -0.0000157600000000, 0.0000091000000000, 0.0000908000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001116700000000 ] - [ 0.0000000000000000, -0.0000182000000000, 0.0000908000000000 ] - [ -0.0000078900000000, 0.0000045500000000, -0.0002400700000000 ] - [ 0.0000078900000000, 0.0000045500000000, -0.0002400700000000 ] - [ 0.0000000000000000, -0.0000091100000000, -0.0002400700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002257700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001736600000000 ] - [ 0.0000000000000000, 0.0000999500000000, -0.0003229500000000 ] - [ -0.0000865600000000, -0.0000499800000000, -0.0003229500000000 ] - [ 0.0000865600000000, -0.0000499800000000, -0.0003229500000000 ] - [ -0.0040371600000000, -0.0023308500000000, -0.0038075500000000 ] - [ 0.0040371600000000, -0.0023308500000000, -0.0038075500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016796100000000 ] - [ 0.0000000000000000, 0.0046617100000000, -0.0038075500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001834500000000 ] - [ 0.0000000000000000, 0.0000378500000000, -0.0003624900000000 ] - [ -0.0000327800000000, -0.0000189300000000, -0.0003624900000000 ] - [ 0.0000327800000000, -0.0000189300000000, -0.0003624900000000 ] - [ 0.0000079900000000, 0.0000046100000000, -0.0000140900000000 ] - [ -0.0000079900000000, 0.0000046100000000, -0.0000140900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000690800000000 ] - [ 0.0000000000000000, -0.0000092300000000, -0.0000140900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0993124500000000 ] - [ 0.0000000000000000, -0.0007592200000000, 0.0027412800000000 ] - [ 0.0006575100000000, 0.0003796100000000, 0.0027412800000000 ] - [ -0.0006575100000000, 0.0003796100000000, 0.0027412800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007958200000000 ] - [ 0.0000000000000000, -0.0000042700000000, -0.0008137800000000 ] - [ 0.0000037000000000, 0.0000021300000000, -0.0008137800000000 ] - [ -0.0000037000000000, 0.0000021300000000, -0.0008137800000000 ] - [ 0.0000073400000000, -0.0000042400000000, -0.0008699600000000 ] - [ -0.0000073400000000, -0.0000042400000000, -0.0008699600000000 ] - [ 0.0000000000000000, 0.0000084800000000, -0.0008699600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008721400000000 ] - [ 0.0000359600000000, 0.0000207600000000, 0.0003112600000000 ] - [ -0.0000359600000000, 0.0000207600000000, 0.0003112600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011731000000000 ] - [ 0.0000000000000000, -0.0000415300000000, 0.0003112600000000 ]- atom: 117 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000112800000000, 0.0000067400000000, -0.0000066500000000 ] - [ -0.0000115800000000, 0.0000067800000000, -0.0000062400000000 ] - [ -0.0000113600000000, 0.0000067100000000, -0.0000065900000000 ] - [ -0.0000114100000000, 0.0000065300000000, -0.0000063800000000 ] - [ -0.0000139600000000, 0.0004265100000000, -0.0007802800000000 ] - [ -0.0000145600000000, -0.0004096500000000, -0.0003385000000000 ] - [ 0.0007098400000000, 0.0000055900000000, -0.0005595300000000 ] - [ -0.0015980400000000, 0.0000049000000000, -0.0005618200000000 ] - [ -0.0000128900000000, 0.0000071100000000, -0.0003321200000000 ] - [ -0.0000106000000000, 0.0000071500000000, -0.0003320500000000 ] - [ -0.0000119600000000, 0.0000064700000000, -0.0003320200000000 ] - [ -0.0000118400000000, 0.0000079800000000, -0.0003322200000000 ] - [ 0.0288811200000000, 0.0158299300000000, 0.0122275100000000 ] - [ 0.0301130400000000, -0.0167371800000000, -0.0135192300000000 ] - [ -0.0004426900000000, 0.0000010000000000, -0.0003211000000000 ] - [ 0.0012987400000000, -0.0000954200000000, -0.0003150500000000 ] - [ -0.0000113000000000, 0.0000069000000000, -0.0002154700000000 ] - [ -0.0000113600000000, 0.0000067500000000, -0.0002155200000000 ] - [ -0.0000112000000000, 0.0000069600000000, -0.0002153900000000 ] - [ -0.0000116600000000, 0.0000069400000000, -0.0002154500000000 ] - [ -0.0000117000000000, -0.0000082500000000, -0.0005024800000000 ] - [ -0.0000113000000000, 0.0000227300000000, -0.0005094800000000 ] - [ -0.0000441100000000, 0.0000069500000000, -0.0005061300000000 ] - [ 0.0000153400000000, 0.0000071700000000, -0.0005060400000000 ] - [ -0.0000118400000000, 0.0000052900000000, 0.0002295300000000 ] - [ -0.0000117000000000, 0.0000086200000000, 0.0002315500000000 ] - [ -0.0000146400000000, 0.0000068700000000, 0.0002304400000000 ] - [ -0.0000084700000000, 0.0000069500000000, 0.0002305400000000 ] - [ -0.0000098800000000, 0.0000069600000000, 0.0001138900000000 ] - [ -0.0000125100000000, 0.0000071700000000, 0.0001136300000000 ] - [ -0.0000116900000000, 0.0000078500000000, 0.0001129700000000 ] - [ -0.0000112900000000, 0.0000066700000000, 0.0001146200000000 ] - [ -0.0000113300000000, 0.0000067900000000, 0.0000242000000000 ] - [ -0.0000111000000000, 0.0000068400000000, 0.0000235500000000 ] - [ -0.0000112600000000, 0.0000068100000000, 0.0000237900000000 ] - [ -0.0000108900000000, 0.0000069500000000, 0.0000238900000000 ] - [ 0.0000279500000000, 0.0000072300000000, -0.0001194200000000 ] - [ -0.0000508200000000, 0.0000070400000000, -0.0001193600000000 ] - [ -0.0000424400000000, 0.0000121000000000, -0.0000761700000000 ] - [ -0.0000427600000000, 0.0000026300000000, -0.0001616400000000 ] - [ -0.0000116200000000, 0.0000067900000000, -0.0001372700000000 ] - [ -0.0000114100000000, 0.0000067600000000, -0.0001374600000000 ] - [ -0.0000112100000000, 0.0000070100000000, -0.0001371700000000 ] - [ -0.0000115200000000, 0.0000071400000000, -0.0001372700000000 ] - [ 0.0002394200000000, 0.0001588300000000, 0.0007225800000000 ] - [ 0.0002387900000000, -0.0001820200000000, -0.0010923800000000 ] - [ -0.0000232900000000, -0.0000096600000000, -0.0001839800000000 ] - [ -0.0000560800000000, -0.0000119200000000, -0.0001786400000000 ] - [ -0.0000110600000000, 0.0000072200000000, -0.0002814700000000 ] - [ -0.0000119000000000, 0.0000070200000000, -0.0002812900000000 ] - [ -0.0000115100000000, 0.0000072800000000, -0.0002812200000000 ] - [ -0.0000117800000000, 0.0000069900000000, -0.0002812700000000 ] - [ -0.0000120300000000, -0.0000184300000000, 0.0001179900000000 ] - [ -0.0000125300000000, 0.0000323000000000, 0.0000041800000000 ] - [ -0.0000562200000000, 0.0000068900000000, 0.0000601400000000 ] - [ 0.0000876600000000, 0.0000064100000000, 0.0000612400000000 ] - [ -0.0000105700000000, 0.0000100600000000, 0.0000884500000000 ] - [ -0.0000104500000000, 0.0000025200000000, 0.0001084100000000 ] - [ -0.0000068900000000, 0.0000061600000000, 0.0000984800000000 ] - [ -0.0000170600000000, 0.0000062100000000, 0.0000982900000000 ] - [ 0.0036862700000000, -0.0000275200000000, -0.0008320800000000 ] - [ -0.0010458600000000, -0.0000121100000000, -0.0007419700000000 ] - [ 0.0000290800000000, 0.0006139300000000, -0.0001797900000000 ] - [ 0.0000336000000000, -0.0006301000000000, -0.0012902900000000 ] - [ 0.0000038400000000, -0.0000051700000000, 0.0004587300000000 ] - [ 0.0000121600000000, -0.0000053700000000, 0.0004588600000000 ] - [ 0.0000240500000000, 0.0000010000000000, 0.0005057800000000 ] - [ 0.0000238200000000, -0.0000127200000000, 0.0004098600000000 ] - [ 0.0000088700000000, -0.0000026500000000, -0.0002131600000000 ] - [ 0.0000088900000000, -0.0000085000000000, -0.0002052200000000 ] - [ 0.0000172200000000, -0.0000054500000000, -0.0002084000000000 ] - [ 0.0000038600000000, -0.0000054100000000, -0.0002085200000000 ] - [ 0.0000097500000000, -0.0000053300000000, 0.0002733400000000 ] - [ 0.0000092200000000, -0.0000062100000000, 0.0002778800000000 ] - [ 0.0000101800000000, -0.0000056200000000, 0.0002757700000000 ] - [ 0.0000083900000000, -0.0000059200000000, 0.0002758800000000 ] - [ 0.0000092700000000, -0.0000057800000000, 0.0001090000000000 ] - [ 0.0000093900000000, -0.0000059300000000, 0.0001088300000000 ] - [ 0.0000093600000000, -0.0000057200000000, 0.0001089300000000 ] - [ 0.0000092100000000, -0.0000056000000000, 0.0001083400000000 ] - [ 0.0022565400000000, 0.0015217400000000, 0.0023624600000000 ] - [ 0.0022616300000000, -0.0015421700000000, -0.0018311100000000 ] - [ 0.0000118500000000, -0.0000047300000000, 0.0002723600000000 ] - [ -0.0003944500000000, -0.0000082200000000, 0.0002710900000000 ] - [ 0.0000094200000000, -0.0000061100000000, 0.0003217500000000 ] - [ 0.0000094200000000, -0.0000054700000000, 0.0003232500000000 ] - [ 0.0000088400000000, -0.0000057100000000, 0.0003222100000000 ] - [ 0.0000097400000000, -0.0000056500000000, 0.0003225800000000 ] - [ 0.0017115900000000, 0.0014466500000000, -0.0028672700000000 ] - [ 0.0017202800000000, -0.0014566900000000, 0.0039627800000000 ] - [ 0.0000647000000000, 0.0000007500000000, 0.0005414400000000 ] - [ -0.0007984200000000, -0.0000057700000000, 0.0005204700000000 ] - [ -0.0000045900000000, -0.0000451800000000, 0.0001828900000000 ] - [ -0.0000051800000000, 0.0000481900000000, 0.0003205300000000 ] - [ -0.0000858700000000, 0.0000010400000000, 0.0002526200000000 ] - [ 0.0003749800000000, -0.0000003700000000, 0.0002508500000000 ] - [ 0.0000134600000000, -0.0000054900000000, 0.0001775000000000 ] - [ 0.0000063000000000, -0.0000055600000000, 0.0001776900000000 ] - [ 0.0000089600000000, -0.0000040000000000, 0.0001804800000000 ] - [ 0.0000089000000000, -0.0000068900000000, 0.0001745200000000 ] - [ 0.0000088700000000, -0.0000056300000000, 0.0004241400000000 ] - [ 0.0000090500000000, -0.0000057000000000, 0.0004238000000000 ] - [ 0.0000089500000000, -0.0000056300000000, 0.0004243300000000 ] - [ 0.0000088400000000, -0.0000055400000000, 0.0004242600000000 ] - [ 0.0000096600000000, -0.0000055300000000, 0.0001571900000000 ] - [ 0.0000083000000000, -0.0000058200000000, 0.0001559900000000 ] - [ 0.0000092000000000, -0.0000049900000000, 0.0001562300000000 ] - [ 0.0000086500000000, -0.0000057200000000, 0.0001561200000000 ] - [ 0.0000153300000000, 0.0000115700000000, 0.0004901700000000 ] - [ 0.0000157200000000, -0.0000228100000000, 0.0004195000000000 ] - [ 0.0000253400000000, -0.0000060100000000, 0.0004549400000000 ] - [ -0.0000143200000000, -0.0000058200000000, 0.0004548700000000 ] - [ 0.0000087100000000, -0.0000055100000000, -0.0000384900000000 ] - [ 0.0000090100000000, -0.0000053600000000, -0.0000378900000000 ] - [ 0.0000088200000000, -0.0000055900000000, -0.0000386100000000 ] - [ 0.0000091600000000, -0.0000055100000000, -0.0000382500000000 ] - [ -0.0948296200000000, 0.0010692600000000, 0.0004163900000000 ] - [ 0.0166176500000000, -0.0000016700000000, -0.0003374100000000 ] - [ 0.0044137700000000, -0.0070527500000000, -0.0010471000000000 ] - [ 0.0044067900000000, 0.0070427100000000, 0.0003670900000000 ] - [ 0.0000074300000000, -0.0000608600000000, -0.0003638700000000 ] - [ 0.0000079000000000, 0.0000473500000000, -0.0004354000000000 ] - [ -0.0000861600000000, -0.0000049500000000, -0.0003999000000000 ] - [ 0.0004410800000000, -0.0000050500000000, -0.0004010200000000 ] - [ 0.0000089300000000, -0.0000054700000000, 0.0004159000000000 ] - [ 0.0000090500000000, -0.0000056200000000, 0.0004161500000000 ] - [ 0.0000090200000000, -0.0000056200000000, 0.0004158600000000 ] - [ 0.0000088700000000, -0.0000055400000000, 0.0004159800000000 ]- atom: 117 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000018000000000, -0.0000010400000000, -0.0004662700000000 ] - [ 0.0000018000000000, -0.0000010400000000, -0.0004662700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004674400000000 ] - [ 0.0000000000000000, 0.0000020800000000, -0.0004662700000000 ] - [ -0.0009414800000000, 0.0005435600000000, -0.0009442500000000 ] - [ 0.0009414800000000, 0.0005435600000000, -0.0009442500000000 ] - [ 0.0000000000000000, -0.0010871200000000, -0.0009442500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000317200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008073800000000 ] - [ 0.0000000000000000, -0.0000040800000000, -0.0008068900000000 ] - [ 0.0000035300000000, 0.0000020400000000, -0.0008068900000000 ] - [ -0.0000035300000000, 0.0000020400000000, -0.0008068900000000 ] - [ 0.0112944000000000, 0.0065208200000000, 0.0096202000000000 ] - [ -0.0112944000000000, 0.0065208200000000, 0.0096202000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020600200000000 ] - [ 0.0000000000000000, -0.0130416400000000, 0.0096202000000000 ] - [ 0.0000019300000000, -0.0000011100000000, -0.0006870000000000 ] - [ -0.0000019300000000, -0.0000011100000000, -0.0006870000000000 ] - [ 0.0000000000000000, 0.0000022200000000, -0.0006870000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006829500000000 ] - [ 0.0000605200000000, 0.0000349400000000, -0.0009768000000000 ] - [ -0.0000605200000000, 0.0000349400000000, -0.0009768000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009558200000000 ] - [ 0.0000000000000000, -0.0000698800000000, -0.0009768000000000 ] - [ 0.0000157900000000, -0.0000091200000000, -0.0002273500000000 ] - [ -0.0000157900000000, -0.0000091200000000, -0.0002273500000000 ] - [ 0.0000000000000000, 0.0000182400000000, -0.0002273500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002281600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003636100000000 ] - [ 0.0000000000000000, 0.0000012200000000, -0.0003454000000000 ] - [ -0.0000010500000000, -0.0000006100000000, -0.0003454000000000 ] - [ 0.0000010500000000, -0.0000006100000000, -0.0003454000000000 ] - [ -0.0000043500000000, 0.0000025100000000, -0.0004414300000000 ] - [ 0.0000043500000000, 0.0000025100000000, -0.0004414300000000 ] - [ 0.0000000000000000, -0.0000050200000000, -0.0004414300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004437800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005630700000000 ] - [ 0.0000000000000000, 0.0005244600000000, -0.0006213300000000 ] - [ -0.0004541900000000, -0.0002622300000000, -0.0006213300000000 ] - [ 0.0004541900000000, -0.0002622300000000, -0.0006213300000000 ] - [ 0.0000027900000000, 0.0000016100000000, -0.0006132500000000 ] - [ -0.0000027900000000, 0.0000016100000000, -0.0006132500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006160400000000 ] - [ 0.0000000000000000, -0.0000032200000000, -0.0006132500000000 ] - [ -0.0007433500000000, -0.0004291700000000, -0.0010079800000000 ] - [ 0.0007433500000000, -0.0004291700000000, -0.0010079800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003890800000000 ] - [ 0.0000000000000000, 0.0008583500000000, -0.0010079800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007446700000000 ] - [ 0.0000000000000000, 0.0000036600000000, -0.0007516500000000 ] - [ -0.0000031700000000, -0.0000018300000000, -0.0007516500000000 ] - [ 0.0000031700000000, -0.0000018300000000, -0.0007516500000000 ] - [ 0.0000053300000000, -0.0000030800000000, -0.0002823000000000 ] - [ -0.0000053300000000, -0.0000030800000000, -0.0002823000000000 ] - [ 0.0000000000000000, 0.0000061500000000, -0.0002823000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008490500000000 ] - [ 0.0000227400000000, 0.0000131300000000, -0.0003777100000000 ] - [ -0.0000227400000000, 0.0000131300000000, -0.0003777100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003294100000000 ] - [ 0.0000000000000000, -0.0000262500000000, -0.0003777100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0468301100000000 ] - [ 0.0000000000000000, -0.0008498100000000, 0.0019274600000000 ] - [ 0.0007359500000000, 0.0004249000000000, 0.0019274600000000 ] - [ -0.0007359500000000, 0.0004249000000000, 0.0019274600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008068800000000 ] - [ 0.0000000000000000, -0.0000958600000000, 0.0009660700000000 ] - [ 0.0000830200000000, 0.0000479300000000, 0.0009660700000000 ] - [ -0.0000830200000000, 0.0000479300000000, 0.0009660700000000 ] - [ -0.0000011700000000, -0.0000006800000000, 0.0002519900000000 ] - [ 0.0000011700000000, -0.0000006800000000, 0.0002519900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003086800000000 ] - [ 0.0000000000000000, 0.0000013500000000, 0.0002519900000000 ] - [ 0.0000060100000000, -0.0000034700000000, 0.0007524400000000 ] - [ -0.0000060100000000, -0.0000034700000000, 0.0007524400000000 ] - [ 0.0000000000000000, 0.0000069400000000, 0.0007524400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007384000000000 ] - [ -0.0000013900000000, 0.0000008000000000, 0.0005771500000000 ] - [ 0.0000013900000000, 0.0000008000000000, 0.0005771500000000 ] - [ 0.0000000000000000, -0.0000016100000000, 0.0005771500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005612300000000 ] - [ 0.0039840200000000, 0.0023001800000000, 0.0045035400000000 ] - [ -0.0039840200000000, 0.0023001800000000, 0.0045035400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009782900000000 ] - [ 0.0000000000000000, -0.0046003500000000, 0.0045035400000000 ] - [ -0.0000170000000000, 0.0000098100000000, 0.0007934700000000 ] - [ 0.0000170000000000, 0.0000098100000000, 0.0007934700000000 ] - [ 0.0000000000000000, -0.0000196300000000, 0.0007934700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007900600000000 ] - [ -0.0020549600000000, -0.0011864300000000, 0.0049252200000000 ] - [ 0.0020549600000000, -0.0011864300000000, 0.0049252200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007433200000000 ] - [ 0.0000000000000000, 0.0023728600000000, 0.0049252200000000 ] - [ -0.0000471100000000, 0.0000272000000000, 0.0003465600000000 ] - [ 0.0000471100000000, 0.0000272000000000, 0.0003465600000000 ] - [ 0.0000000000000000, -0.0000544000000000, 0.0003465600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018728400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006676800000000 ] - [ 0.0000000000000000, -0.0000037700000000, 0.0006377100000000 ] - [ 0.0000032600000000, 0.0000018800000000, 0.0006377100000000 ] - [ -0.0000032600000000, 0.0000018800000000, 0.0006377100000000 ] - [ -0.0000068200000000, -0.0000039400000000, 0.0008968600000000 ] - [ 0.0000068200000000, -0.0000039400000000, 0.0008968600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009128300000000 ] - [ 0.0000000000000000, 0.0000078800000000, 0.0008968600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006221600000000 ] - [ 0.0000000000000000, -0.0000141500000000, 0.0006118200000000 ] - [ 0.0000122600000000, 0.0000070800000000, 0.0006118200000000 ] - [ -0.0000122600000000, 0.0000070800000000, 0.0006118200000000 ] - [ 0.0000564400000000, 0.0000325900000000, 0.0009396600000000 ] - [ -0.0000564400000000, 0.0000325900000000, 0.0009396600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008483400000000 ] - [ 0.0000000000000000, -0.0000651700000000, 0.0009396600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004348900000000 ] - [ 0.0000000000000000, 0.0000100500000000, 0.0004354400000000 ] - [ -0.0000087000000000, -0.0000050300000000, 0.0004354400000000 ] - [ 0.0000087000000000, -0.0000050300000000, 0.0004354400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1021711200000000 ] - [ 0.0000000000000000, 0.0008151100000000, -0.0032068200000000 ] - [ -0.0007059100000000, -0.0004075500000000, -0.0032068200000000 ] - [ 0.0007059100000000, -0.0004075500000000, -0.0032068200000000 ] - [ 0.0001390000000000, -0.0000802500000000, -0.0002889000000000 ] - [ -0.0001390000000000, -0.0000802500000000, -0.0002889000000000 ] - [ 0.0000000000000000, 0.0001605100000000, -0.0002889000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011774700000000 ] - [ 0.0000113100000000, 0.0000065300000000, 0.0008886000000000 ] - [ -0.0000113100000000, 0.0000065300000000, 0.0008886000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008686700000000 ] - [ 0.0000000000000000, -0.0000130600000000, 0.0008886000000000 ]- atom: 117 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000010800000000, 0.0000006300000000, 0.0004703900000000 ] - [ -0.0000010800000000, 0.0000006300000000, 0.0004703900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004706700000000 ] - [ 0.0000000000000000, -0.0000012500000000, 0.0004703900000000 ] - [ 0.0009463100000000, -0.0005463500000000, -0.0001946200000000 ] - [ -0.0009463100000000, -0.0005463500000000, -0.0001946200000000 ] - [ 0.0000000000000000, 0.0010927000000000, -0.0001946200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011093500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001366400000000 ] - [ 0.0000000000000000, 0.0000003400000000, 0.0001378600000000 ] - [ -0.0000002900000000, -0.0000001700000000, 0.0001378600000000 ] - [ 0.0000002900000000, -0.0000001700000000, 0.0001378600000000 ] - [ -0.0114460600000000, -0.0066083900000000, -0.0101502700000000 ] - [ 0.0114460600000000, -0.0066083900000000, -0.0101502700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027283800000000 ] - [ 0.0000000000000000, 0.0132167800000000, -0.0101502700000000 ] - [ 0.0000014300000000, -0.0000008300000000, 0.0002558000000000 ] - [ -0.0000014300000000, -0.0000008300000000, 0.0002558000000000 ] - [ 0.0000000000000000, 0.0000016600000000, 0.0002558000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002567600000000 ] - [ -0.0000577400000000, -0.0000333400000000, -0.0000309500000000 ] - [ 0.0000577400000000, -0.0000333400000000, -0.0000309500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000584700000000 ] - [ 0.0000000000000000, 0.0000666700000000, -0.0000309500000000 ] - [ -0.0000155500000000, 0.0000089800000000, 0.0007062800000000 ] - [ 0.0000155500000000, 0.0000089800000000, 0.0007062800000000 ] - [ 0.0000000000000000, -0.0000179600000000, 0.0007062800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007052700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006002000000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0005828600000000 ] - [ 0.0000002000000000, 0.0000001200000000, 0.0005828600000000 ] - [ -0.0000002000000000, 0.0000001200000000, 0.0005828600000000 ] - [ -0.0000020900000000, 0.0000012100000000, 0.0005039100000000 ] - [ 0.0000020900000000, 0.0000012100000000, 0.0005039100000000 ] - [ 0.0000000000000000, -0.0000024100000000, 0.0005039100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004995500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003081200000000 ] - [ 0.0000000000000000, -0.0005245400000000, 0.0003655800000000 ] - [ 0.0004542700000000, 0.0002622700000000, 0.0003655800000000 ] - [ -0.0004542700000000, 0.0002622700000000, 0.0003655800000000 ] - [ 0.0000002800000000, 0.0000001600000000, 0.0003266100000000 ] - [ -0.0000002800000000, 0.0000001600000000, 0.0003266100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003256900000000 ] - [ 0.0000000000000000, -0.0000003200000000, 0.0003266100000000 ] - [ 0.0007365400000000, 0.0004252400000000, 0.0006281000000000 ] - [ -0.0007365400000000, 0.0004252400000000, 0.0006281000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007661400000000 ] - [ 0.0000000000000000, -0.0008504800000000, 0.0006281000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001896000000000 ] - [ 0.0000000000000000, 0.0000010900000000, 0.0001889800000000 ] - [ -0.0000009500000000, -0.0000005500000000, 0.0001889800000000 ] - [ 0.0000009500000000, -0.0000005500000000, 0.0001889800000000 ] - [ -0.0000069300000000, 0.0000040000000000, 0.0004016400000000 ] - [ 0.0000069300000000, 0.0000040000000000, 0.0004016400000000 ] - [ 0.0000000000000000, -0.0000080000000000, 0.0004016400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009661200000000 ] - [ -0.0000244200000000, -0.0000141000000000, 0.0005805100000000 ] - [ 0.0000244200000000, -0.0000141000000000, 0.0005805100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005347000000000 ] - [ 0.0000000000000000, 0.0000282000000000, 0.0005805100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0457832100000000 ] - [ 0.0000000000000000, 0.0008518100000000, -0.0034001000000000 ] - [ -0.0007376900000000, -0.0004259000000000, -0.0034001000000000 ] - [ 0.0007376900000000, -0.0004259000000000, -0.0034001000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001260900000000 ] - [ 0.0000000000000000, 0.0001203200000000, -0.0000604400000000 ] - [ -0.0001042000000000, -0.0000601600000000, -0.0000604400000000 ] - [ 0.0001042000000000, -0.0000601600000000, -0.0000604400000000 ] - [ 0.0000201900000000, 0.0000116600000000, -0.0006521500000000 ] - [ -0.0000201900000000, 0.0000116600000000, -0.0006521500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006936600000000 ] - [ 0.0000000000000000, -0.0000233200000000, -0.0006521500000000 ] - [ 0.0000191200000000, -0.0000110400000000, -0.0001842500000000 ] - [ -0.0000191200000000, -0.0000110400000000, -0.0001842500000000 ] - [ 0.0000000000000000, 0.0000220800000000, -0.0001842500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001817100000000 ] - [ -0.0000037400000000, 0.0000021600000000, -0.0003601300000000 ] - [ 0.0000037400000000, 0.0000021600000000, -0.0003601300000000 ] - [ 0.0000000000000000, -0.0000043100000000, -0.0003601300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003780900000000 ] - [ -0.0040155200000000, -0.0023183600000000, -0.0039838000000000 ] - [ 0.0040155200000000, -0.0023183600000000, -0.0039838000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015573500000000 ] - [ 0.0000000000000000, 0.0046367200000000, -0.0039838000000000 ] - [ -0.0000067900000000, 0.0000039200000000, -0.0001459300000000 ] - [ 0.0000067900000000, 0.0000039200000000, -0.0001459300000000 ] - [ 0.0000000000000000, -0.0000078500000000, -0.0001459300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001342900000000 ] - [ 0.0020306100000000, 0.0011723700000000, -0.0037467200000000 ] - [ -0.0020306100000000, 0.0011723700000000, -0.0037467200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018625800000000 ] - [ 0.0000000000000000, -0.0023447500000000, -0.0037467200000000 ] - [ 0.0000415500000000, -0.0000239900000000, 0.0001252000000000 ] - [ -0.0000415500000000, -0.0000239900000000, 0.0001252000000000 ] - [ 0.0000000000000000, 0.0000479700000000, 0.0001252000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013888100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003417300000000 ] - [ 0.0000000000000000, -0.0000031400000000, -0.0002811200000000 ] - [ 0.0000027200000000, 0.0000015700000000, -0.0002811200000000 ] - [ -0.0000027200000000, 0.0000015700000000, -0.0002811200000000 ] - [ -0.0000076000000000, -0.0000043900000000, -0.0000348100000000 ] - [ 0.0000076000000000, -0.0000043900000000, -0.0000348100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000179700000000 ] - [ 0.0000000000000000, 0.0000087700000000, -0.0000348100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003251300000000 ] - [ 0.0000000000000000, -0.0000180300000000, -0.0003373900000000 ] - [ 0.0000156100000000, 0.0000090100000000, -0.0003373900000000 ] - [ -0.0000156100000000, 0.0000090100000000, -0.0003373900000000 ] - [ -0.0000557500000000, -0.0000321900000000, -0.0000732300000000 ] - [ 0.0000557500000000, -0.0000321900000000, -0.0000732300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000143700000000 ] - [ 0.0000000000000000, 0.0000643800000000, -0.0000732300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004958600000000 ] - [ 0.0000000000000000, 0.0000145800000000, -0.0004963100000000 ] - [ -0.0000126200000000, -0.0000072900000000, -0.0004963100000000 ] - [ 0.0000126200000000, -0.0000072900000000, -0.0004963100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0986079000000000 ] - [ 0.0000000000000000, -0.0008177100000000, 0.0025365000000000 ] - [ 0.0007081500000000, 0.0004088500000000, 0.0025365000000000 ] - [ -0.0007081500000000, 0.0004088500000000, 0.0025365000000000 ] - [ -0.0001248400000000, 0.0000720700000000, -0.0005263600000000 ] - [ 0.0001248400000000, 0.0000720700000000, -0.0005263600000000 ] - [ 0.0000000000000000, -0.0001441500000000, -0.0005263600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020048600000000 ] - [ 0.0000124500000000, 0.0000071900000000, -0.0000465200000000 ] - [ -0.0000124500000000, 0.0000071900000000, -0.0000465200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000693300000000 ] - [ 0.0000000000000000, -0.0000143700000000, -0.0000465200000000 ]- atom: 121 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000090000000000, 0.0000065100000000, -0.0000026800000000 ] - [ -0.0000131600000000, 0.0000016000000000, -0.0000057500000000 ] - [ -0.0000072900000000, 0.0000105200000000, -0.0000011000000000 ] - [ -0.0000151800000000, 0.0000081000000000, -0.0000038200000000 ] - [ 0.0029670200000000, -0.0000143800000000, -0.0006324900000000 ] - [ -0.0012044100000000, 0.0000079700000000, -0.0005484900000000 ] - [ 0.0000133500000000, 0.0007091900000000, -0.0006167700000000 ] - [ 0.0000122300000000, -0.0006966500000000, -0.0004633200000000 ] - [ -0.0000099300000000, 0.0000258200000000, -0.0003342500000000 ] - [ -0.0000134400000000, -0.0000052500000000, -0.0003335700000000 ] - [ 0.0000146900000000, 0.0000048700000000, -0.0003356400000000 ] - [ -0.0000443400000000, 0.0000030000000000, -0.0003356000000000 ] - [ -0.0000047500000000, 0.0000056000000000, -0.0002894200000000 ] - [ -0.0001010100000000, 0.0000035200000000, -0.0002912600000000 ] - [ 0.0002652900000000, -0.0001435100000000, 0.0007772200000000 ] - [ 0.0002626700000000, 0.0001668900000000, -0.0013632200000000 ] - [ -0.0000124200000000, 0.0000056600000000, -0.0002151300000000 ] - [ -0.0000101300000000, 0.0000106800000000, -0.0002146600000000 ] - [ -0.0000153600000000, 0.0000047300000000, -0.0002181000000000 ] - [ -0.0000075500000000, 0.0000063200000000, -0.0002177700000000 ] - [ 0.0006847200000000, 0.0000045200000000, -0.0004987500000000 ] - [ -0.0015619300000000, 0.0000008800000000, -0.0005004400000000 ] - [ -0.0000140900000000, 0.0004169800000000, -0.0007203200000000 ] - [ -0.0000207200000000, -0.0003937000000000, -0.0002707000000000 ] - [ 0.0000258600000000, 0.0000043700000000, 0.0002346000000000 ] - [ -0.0000476100000000, 0.0000038500000000, 0.0002346400000000 ] - [ -0.0000407400000000, 0.0000135200000000, 0.0002809400000000 ] - [ -0.0000417400000000, 0.0000059600000000, 0.0001938100000000 ] - [ -0.0000136600000000, 0.0000114100000000, 0.0000962100000000 ] - [ -0.0000093000000000, 0.0000073800000000, 0.0000982800000000 ] - [ -0.0000084500000000, 0.0000036900000000, 0.0000946200000000 ] - [ -0.0000143700000000, 0.0000062600000000, 0.0000970100000000 ] - [ -0.0000087900000000, 0.0000074100000000, 0.0000194900000000 ] - [ -0.0000131400000000, 0.0000048400000000, 0.0000215600000000 ] - [ -0.0000093600000000, 0.0000086900000000, 0.0000230200000000 ] - [ -0.0000130300000000, 0.0000063800000000, 0.0000218800000000 ] - [ 0.0304240800000000, -0.0167682000000000, -0.0131747500000000 ] - [ 0.0291910200000000, 0.0158609600000000, 0.0122585500000000 ] - [ 0.0015555500000000, -0.0000906900000000, -0.0001356400000000 ] - [ -0.0004847200000000, -0.0000005600000000, -0.0001384100000000 ] - [ -0.0000186700000000, 0.0000068900000000, -0.0001376700000000 ] - [ -0.0000042700000000, 0.0000079500000000, -0.0001314800000000 ] - [ -0.0000123700000000, 0.0000023000000000, -0.0001389200000000 ] - [ -0.0000107900000000, 0.0000106000000000, -0.0001360100000000 ] - [ 0.0000108000000000, -0.0000089700000000, -0.0001923600000000 ] - [ 0.0000260000000000, -0.0000091700000000, -0.0001877800000000 ] - [ 0.0000202400000000, -0.0000174800000000, -0.0001968300000000 ] - [ 0.0000193300000000, -0.0000065500000000, -0.0001787600000000 ] - [ -0.0000142300000000, 0.0000047500000000, -0.0002837400000000 ] - [ -0.0000092900000000, 0.0000057700000000, -0.0002847800000000 ] - [ -0.0000121900000000, 0.0000074900000000, -0.0002889400000000 ] - [ -0.0000110800000000, 0.0000105400000000, -0.0002858000000000 ] - [ -0.0000131700000000, 0.0000097900000000, 0.0000330500000000 ] - [ -0.0000085900000000, 0.0000057300000000, 0.0000331200000000 ] - [ -0.0000078300000000, 0.0000046000000000, 0.0000372500000000 ] - [ -0.0000144600000000, 0.0000078600000000, 0.0000330300000000 ] - [ -0.0000114500000000, 0.0000063800000000, 0.0000810000000000 ] - [ -0.0000111000000000, 0.0000029700000000, 0.0000784400000000 ] - [ -0.0000082600000000, 0.0000078800000000, 0.0000764600000000 ] - [ -0.0000144700000000, 0.0000076600000000, 0.0000813600000000 ] - [ 0.0000152000000000, -0.0000384300000000, -0.0007981500000000 ] - [ 0.0000183100000000, 0.0000192400000000, -0.0006313000000000 ] - [ -0.0000330700000000, -0.0000120600000000, -0.0007192400000000 ] - [ 0.0001317700000000, -0.0000109400000000, -0.0007177600000000 ] - [ 0.0021958800000000, -0.0015314900000000, -0.0016218600000000 ] - [ 0.0022214500000000, 0.0015934800000000, 0.0024922800000000 ] - [ -0.0004987600000000, -0.0000612200000000, 0.0004190300000000 ] - [ 0.0000775600000000, -0.0000384100000000, 0.0004120800000000 ] - [ -0.0000751100000000, -0.0000026300000000, -0.0001908000000000 ] - [ 0.0004222200000000, 0.0000024600000000, -0.0002119600000000 ] - [ 0.0000018600000000, -0.0000583400000000, -0.0001080100000000 ] - [ 0.0000124600000000, 0.0000361400000000, -0.0002165000000000 ] - [ 0.0000182600000000, 0.0000021700000000, 0.0002542800000000 ] - [ -0.0000018000000000, -0.0000280100000000, 0.0002699500000000 ] - [ 0.0000489400000000, 0.0000165100000000, 0.0003059900000000 ] - [ -0.0000009800000000, -0.0000128800000000, 0.0002119600000000 ] - [ 0.0000037600000000, -0.0000101700000000, 0.0000847000000000 ] - [ 0.0000155300000000, 0.0000037700000000, 0.0000852700000000 ] - [ -0.0000034200000000, -0.0000125800000000, 0.0000856100000000 ] - [ 0.0000218200000000, -0.0000041900000000, 0.0000669600000000 ] - [ -0.0004455200000000, 0.0000005000000000, 0.0002991900000000 ] - [ 0.0000282400000000, 0.0000022400000000, 0.0003022200000000 ] - [ 0.0022063000000000, -0.0015388900000000, -0.0036945600000000 ] - [ 0.0022084900000000, 0.0015228100000000, 0.0043097600000000 ] - [ 0.0000045000000000, -0.0000103100000000, 0.0003541100000000 ] - [ 0.0000150300000000, -0.0000094500000000, 0.0003471200000000 ] - [ 0.0000089100000000, -0.0000047600000000, 0.0003583300000000 ] - [ 0.0000100500000000, 0.0000014100000000, 0.0003509600000000 ] - [ -0.0000302800000000, -0.0000140800000000, 0.0005324400000000 ] - [ 0.0000185300000000, -0.0000040300000000, 0.0005307900000000 ] - [ -0.0000015600000000, -0.0000115000000000, 0.0005644300000000 ] - [ 0.0000155300000000, 0.0000321600000000, 0.0004852000000000 ] - [ -0.0000008100000000, -0.0000055900000000, 0.0002327700000000 ] - [ -0.0000017100000000, -0.0000007000000000, 0.0002336500000000 ] - [ -0.0000076100000000, 0.0000054800000000, 0.0002389500000000 ] - [ 0.0000023500000000, 0.0000053500000000, 0.0002424000000000 ] - [ 0.0000118700000000, -0.0000014900000000, 0.0001446300000000 ] - [ 0.0000062000000000, -0.0000096900000000, 0.0001535600000000 ] - [ 0.0000159800000000, -0.0000049500000000, 0.0001464900000000 ] - [ 0.0000028400000000, -0.0000064100000000, 0.0001478800000000 ] - [ 0.0000121600000000, -0.0000053000000000, 0.0004767200000000 ] - [ 0.0000060700000000, -0.0000109900000000, 0.0004720300000000 ] - [ 0.0000125100000000, -0.0000022700000000, 0.0004787200000000 ] - [ 0.0000046600000000, -0.0000052100000000, 0.0004787800000000 ] - [ 0.0000216000000000, -0.0000109200000000, 0.0001651700000000 ] - [ -0.0000041100000000, -0.0000108500000000, 0.0001470800000000 ] - [ 0.0000098300000000, 0.0000080700000000, 0.0001635100000000 ] - [ 0.0000113900000000, -0.0000071800000000, 0.0001394400000000 ] - [ 0.0000162400000000, -0.0000147000000000, 0.0004002100000000 ] - [ 0.0000016600000000, -0.0000130800000000, 0.0004048700000000 ] - [ 0.0000090700000000, 0.0000069300000000, 0.0004007200000000 ] - [ 0.0000080000000000, -0.0000018500000000, 0.0004129400000000 ] - [ 0.0000043400000000, -0.0000014800000000, -0.0000145000000000 ] - [ 0.0000124600000000, -0.0000008100000000, -0.0000093000000000 ] - [ 0.0000074000000000, -0.0000123100000000, -0.0000154900000000 ] - [ 0.0000110400000000, -0.0000072000000000, -0.0000052900000000 ] - [ 0.0000036000000000, -0.0000603000000000, -0.0001832400000000 ] - [ 0.0000113800000000, 0.0000519500000000, -0.0004481600000000 ] - [ -0.0000896200000000, -0.0000090500000000, -0.0003079500000000 ] - [ 0.0004437000000000, -0.0000042200000000, -0.0003012600000000 ] - [ -0.0961939000000000, 0.0010294900000000, 0.0003105600000000 ] - [ 0.0166105000000000, -0.0000161100000000, -0.0004286100000000 ] - [ 0.0044201700000000, -0.0070306500000000, -0.0010956400000000 ] - [ 0.0044152100000000, 0.0070475400000000, 0.0002372100000000 ] - [ 0.0000256800000000, -0.0000002500000000, 0.0004396500000000 ] - [ -0.0000091800000000, 0.0000081100000000, 0.0004525600000000 ] - [ 0.0000019800000000, -0.0000050200000000, 0.0004303800000000 ] - [ 0.0000159800000000, -0.0000249800000000, 0.0004455900000000 ]- atom: 121 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000002600000000, -0.0004690300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004688900000000 ] - [ -0.0000002200000000, 0.0000001300000000, -0.0004690300000000 ] - [ 0.0000002200000000, 0.0000001300000000, -0.0004690300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0477765900000000 ] - [ 0.0000000000000000, 0.0008122000000000, 0.0020278000000000 ] - [ -0.0007033800000000, -0.0004061000000000, 0.0020278000000000 ] - [ 0.0007033800000000, -0.0004061000000000, 0.0020278000000000 ] - [ -0.0000588900000000, 0.0000340000000000, -0.0008029400000000 ] - [ 0.0000588900000000, 0.0000340000000000, -0.0008029400000000 ] - [ 0.0000000000000000, -0.0000680000000000, -0.0008029400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007778600000000 ] - [ 0.0000000000000000, -0.0008320700000000, -0.0011165200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002163600000000 ] - [ -0.0007205900000000, 0.0004160400000000, -0.0011165200000000 ] - [ 0.0007205900000000, 0.0004160400000000, -0.0011165200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006765100000000 ] - [ 0.0000000000000000, -0.0000032200000000, -0.0006787200000000 ] - [ 0.0000027900000000, 0.0000016100000000, -0.0006787200000000 ] - [ -0.0000027900000000, 0.0000016100000000, -0.0006787200000000 ] - [ 0.0000000000000000, -0.0010691100000000, -0.0008828500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000316300000000 ] - [ -0.0009258800000000, 0.0005345600000000, -0.0008828500000000 ] - [ 0.0009258800000000, 0.0005345600000000, -0.0008828500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002019000000000 ] - [ 0.0000000000000000, 0.0005209600000000, -0.0002586300000000 ] - [ -0.0004511700000000, -0.0002604800000000, -0.0002586300000000 ] - [ 0.0004511700000000, -0.0002604800000000, -0.0002586300000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0003490300000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0003490300000000 ] - [ 0.0000000000000000, 0.0000001900000000, -0.0003490300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003499800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004373700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004392000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004392000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004392000000000 ] - [ -0.0113045600000000, 0.0065266900000000, 0.0098545200000000 ] - [ 0.0113045600000000, 0.0065266900000000, 0.0098545200000000 ] - [ 0.0000000000000000, -0.0130533800000000, 0.0098545200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023164400000000 ] - [ 0.0000000000000000, 0.0000190400000000, -0.0006002100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006006400000000 ] - [ 0.0000164900000000, -0.0000095200000000, -0.0006002100000000 ] - [ -0.0000164900000000, -0.0000095200000000, -0.0006002100000000 ] - [ 0.0000000000000000, 0.0000264800000000, -0.0006670800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006213000000000 ] - [ 0.0000229300000000, -0.0000132400000000, -0.0006670800000000 ] - [ -0.0000229300000000, -0.0000132400000000, -0.0006670800000000 ] - [ 0.0000007500000000, -0.0000004300000000, -0.0007444400000000 ] - [ -0.0000007500000000, -0.0000004300000000, -0.0007444400000000 ] - [ 0.0000000000000000, 0.0000008600000000, -0.0007444400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007446100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004166900000000 ] - [ 0.0000000000000000, 0.0000001900000000, -0.0003999200000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0003999200000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0003999200000000 ] - [ 0.0000000000000000, -0.0000011000000000, -0.0003665600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003649300000000 ] - [ -0.0000009500000000, 0.0000005500000000, -0.0003665600000000 ] - [ 0.0000009500000000, 0.0000005500000000, -0.0003665600000000 ] - [ -0.0000066400000000, 0.0000038400000000, -0.0010688400000000 ] - [ 0.0000066400000000, 0.0000038400000000, -0.0010688400000000 ] - [ 0.0000000000000000, -0.0000076700000000, -0.0010688400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016177900000000 ] - [ -0.0039879200000000, 0.0023024300000000, 0.0046336100000000 ] - [ 0.0039879200000000, 0.0023024300000000, 0.0046336100000000 ] - [ 0.0000000000000000, -0.0046048600000000, 0.0046336100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007779600000000 ] - [ 0.0000000000000000, 0.0001467600000000, -0.0000963000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013687500000000 ] - [ 0.0001271000000000, -0.0000733800000000, -0.0000963000000000 ] - [ -0.0001271000000000, -0.0000733800000000, -0.0000963000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006110200000000 ] - [ 0.0000000000000000, -0.0001039200000000, 0.0007810700000000 ] - [ 0.0000900000000000, 0.0000519600000000, 0.0007810700000000 ] - [ -0.0000900000000000, 0.0000519600000000, 0.0007810700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005723700000000 ] - [ 0.0000000000000000, 0.0000007400000000, 0.0005697300000000 ] - [ -0.0000006400000000, -0.0000003700000000, 0.0005697300000000 ] - [ 0.0000006400000000, -0.0000003700000000, 0.0005697300000000 ] - [ 0.0000000000000000, -0.0024115600000000, 0.0045164100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009636800000000 ] - [ -0.0020884700000000, 0.0012057800000000, 0.0045164100000000 ] - [ 0.0020884700000000, 0.0012057800000000, 0.0045164100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007839800000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0007844000000000 ] - [ 0.0000002000000000, 0.0000001100000000, 0.0007844000000000 ] - [ -0.0000002000000000, 0.0000001100000000, 0.0007844000000000 ] - [ 0.0000000000000000, 0.0000630000000000, 0.0010304400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009435200000000 ] - [ 0.0000545600000000, -0.0000315000000000, 0.0010304400000000 ] - [ -0.0000545600000000, -0.0000315000000000, 0.0010304400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007544300000000 ] - [ 0.0000000000000000, -0.0000013200000000, 0.0007065900000000 ] - [ 0.0000011400000000, 0.0000006600000000, 0.0007065900000000 ] - [ -0.0000011400000000, 0.0000006600000000, 0.0007065900000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0006371200000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0006371200000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0006371200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006391500000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0008866000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008867600000000 ] - [ -0.0000000600000000, 0.0000000400000000, 0.0008866000000000 ] - [ 0.0000000600000000, 0.0000000400000000, 0.0008866000000000 ] - [ 0.0000095200000000, -0.0000054900000000, 0.0006057800000000 ] - [ -0.0000095200000000, -0.0000054900000000, 0.0006057800000000 ] - [ 0.0000000000000000, 0.0000109900000000, 0.0006057800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006576300000000 ] - [ 0.0000000000000000, -0.0000023200000000, 0.0009202100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009171500000000 ] - [ -0.0000020100000000, 0.0000011600000000, 0.0009202100000000 ] - [ 0.0000020100000000, 0.0000011600000000, 0.0009202100000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0004241500000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0004241500000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0004241500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004238800000000 ] - [ 0.0000350200000000, -0.0000202200000000, -0.0002200900000000 ] - [ -0.0000350200000000, -0.0000202200000000, -0.0002200900000000 ] - [ 0.0000000000000000, 0.0000404300000000, -0.0002200900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012574000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1027703600000000 ] - [ 0.0000000000000000, 0.0007699400000000, -0.0031777500000000 ] - [ -0.0006667800000000, -0.0003849700000000, -0.0031777500000000 ] - [ 0.0006667800000000, -0.0003849700000000, -0.0031777500000000 ] - [ 0.0000000000000000, -0.0000036700000000, 0.0008802600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008716200000000 ] - [ -0.0000031800000000, 0.0000018400000000, 0.0008802600000000 ] - [ 0.0000031800000000, 0.0000018400000000, 0.0008802600000000 ]- atom: 121 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000045400000000, 0.0004635800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004680500000000 ] - [ 0.0000039300000000, -0.0000022700000000, 0.0004635800000000 ] - [ -0.0000039300000000, -0.0000022700000000, 0.0004635800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0463242300000000 ] - [ 0.0000000000000000, -0.0008091100000000, -0.0031423200000000 ] - [ 0.0007007100000000, 0.0004045500000000, -0.0031423200000000 ] - [ -0.0007007100000000, 0.0004045500000000, -0.0031423200000000 ] - [ 0.0000645000000000, -0.0000372400000000, 0.0001393000000000 ] - [ -0.0000645000000000, -0.0000372400000000, 0.0001393000000000 ] - [ 0.0000000000000000, 0.0000744800000000, 0.0001393000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001194200000000 ] - [ 0.0000000000000000, 0.0008167000000000, 0.0004598500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008715200000000 ] - [ 0.0007072900000000, -0.0004083500000000, 0.0004598500000000 ] - [ -0.0007072900000000, -0.0004083500000000, 0.0004598500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002454200000000 ] - [ 0.0000000000000000, 0.0000041600000000, 0.0002469200000000 ] - [ -0.0000036000000000, -0.0000020800000000, 0.0002469200000000 ] - [ 0.0000036000000000, -0.0000020800000000, 0.0002469200000000 ] - [ 0.0000000000000000, 0.0010731900000000, -0.0001350500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010556600000000 ] - [ 0.0009294100000000, -0.0005365900000000, -0.0001350500000000 ] - [ -0.0009294100000000, -0.0005365900000000, -0.0001350500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006819000000000 ] - [ 0.0000000000000000, -0.0005235600000000, 0.0007370800000000 ] - [ 0.0004534200000000, 0.0002617800000000, 0.0007370800000000 ] - [ -0.0004534200000000, 0.0002617800000000, 0.0007370800000000 ] - [ -0.0000055600000000, 0.0000032100000000, 0.0005740500000000 ] - [ 0.0000055600000000, 0.0000032100000000, 0.0005740500000000 ] - [ 0.0000000000000000, -0.0000064200000000, 0.0005740500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005728300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004891200000000 ] - [ 0.0000000000000000, 0.0000024100000000, 0.0004916600000000 ] - [ -0.0000020900000000, -0.0000012100000000, 0.0004916600000000 ] - [ 0.0000020900000000, -0.0000012100000000, 0.0004916600000000 ] - [ 0.0114549600000000, -0.0066135300000000, -0.0099792000000000 ] - [ -0.0114549600000000, -0.0066135300000000, -0.0099792000000000 ] - [ 0.0000000000000000, 0.0132270500000000, -0.0099792000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025798400000000 ] - [ 0.0000000000000000, -0.0000159000000000, 0.0003166100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003213400000000 ] - [ -0.0000137700000000, 0.0000079500000000, 0.0003166100000000 ] - [ 0.0000137700000000, 0.0000079500000000, 0.0003166100000000 ] - [ 0.0000000000000000, -0.0000251000000000, 0.0002908300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002524700000000 ] - [ -0.0000217400000000, 0.0000125500000000, 0.0002908300000000 ] - [ 0.0000217400000000, 0.0000125500000000, 0.0002908300000000 ] - [ -0.0000010600000000, 0.0000006100000000, 0.0001796900000000 ] - [ 0.0000010600000000, 0.0000006100000000, 0.0001796900000000 ] - [ 0.0000000000000000, -0.0000012200000000, 0.0001796900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001819000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005245200000000 ] - [ 0.0000000000000000, -0.0000007800000000, 0.0005086300000000 ] - [ 0.0000006700000000, 0.0000003900000000, 0.0005086300000000 ] - [ -0.0000006700000000, 0.0000003900000000, 0.0005086300000000 ] - [ 0.0000000000000000, 0.0000021900000000, 0.0005795700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005736000000000 ] - [ 0.0000019000000000, -0.0000010900000000, 0.0005795700000000 ] - [ -0.0000019000000000, -0.0000010900000000, 0.0005795700000000 ] - [ 0.0000024300000000, -0.0000014100000000, -0.0003784400000000 ] - [ -0.0000024300000000, -0.0000014100000000, -0.0003784400000000 ] - [ 0.0000000000000000, 0.0000028100000000, -0.0003784400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001625800000000 ] - [ 0.0040291400000000, -0.0023262200000000, -0.0037808700000000 ] - [ -0.0040291400000000, -0.0023262200000000, -0.0037808700000000 ] - [ 0.0000000000000000, 0.0046524500000000, -0.0037808700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016993100000000 ] - [ 0.0000000000000000, -0.0001419900000000, -0.0003304000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018010400000000 ] - [ -0.0001229700000000, 0.0000710000000000, -0.0003304000000000 ] - [ 0.0001229700000000, 0.0000710000000000, -0.0003304000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000578600000000 ] - [ 0.0000000000000000, 0.0001140800000000, -0.0002339300000000 ] - [ -0.0000988000000000, -0.0000570400000000, -0.0002339300000000 ] - [ 0.0000988000000000, -0.0000570400000000, -0.0002339300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003543200000000 ] - [ 0.0000000000000000, -0.0000006600000000, -0.0003535000000000 ] - [ 0.0000005800000000, 0.0000003300000000, -0.0003535000000000 ] - [ -0.0000005800000000, 0.0000003300000000, -0.0003535000000000 ] - [ 0.0000000000000000, 0.0023653300000000, -0.0039136600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014959500000000 ] - [ 0.0020484300000000, -0.0011826600000000, -0.0039136600000000 ] - [ -0.0020484300000000, -0.0011826600000000, -0.0039136600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001343800000000 ] - [ 0.0000000000000000, -0.0000015200000000, -0.0001423900000000 ] - [ 0.0000013100000000, 0.0000007600000000, -0.0001423900000000 ] - [ -0.0000013100000000, 0.0000007600000000, -0.0001423900000000 ] - [ 0.0000000000000000, -0.0000645300000000, 0.0000516100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001361700000000 ] - [ -0.0000558800000000, 0.0000322600000000, 0.0000516100000000 ] - [ 0.0000558800000000, 0.0000322600000000, 0.0000516100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002570100000000 ] - [ 0.0000000000000000, 0.0000023000000000, -0.0002088000000000 ] - [ -0.0000019900000000, -0.0000011500000000, -0.0002088000000000 ] - [ 0.0000019900000000, -0.0000011500000000, -0.0002088000000000 ] - [ 0.0000017100000000, -0.0000009900000000, -0.0002833800000000 ] - [ -0.0000017100000000, -0.0000009900000000, -0.0002833800000000 ] - [ 0.0000000000000000, 0.0000019800000000, -0.0002833800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002782900000000 ] - [ 0.0000000000000000, 0.0000007800000000, -0.0000408600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000442200000000 ] - [ 0.0000006700000000, -0.0000003900000000, -0.0000408600000000 ] - [ -0.0000006700000000, -0.0000003900000000, -0.0000408600000000 ] - [ -0.0000077300000000, 0.0000044600000000, -0.0002906500000000 ] - [ 0.0000077300000000, 0.0000044600000000, -0.0002906500000000 ] - [ 0.0000000000000000, -0.0000089200000000, -0.0002906500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003382000000000 ] - [ 0.0000000000000000, -0.0000019400000000, 0.0000087000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000116300000000 ] - [ -0.0000016800000000, 0.0000009700000000, 0.0000087000000000 ] - [ 0.0000016800000000, 0.0000009700000000, 0.0000087000000000 ] - [ 0.0000014700000000, -0.0000008500000000, -0.0005099400000000 ] - [ -0.0000014700000000, -0.0000008500000000, -0.0005099400000000 ] - [ 0.0000000000000000, 0.0000017000000000, -0.0005099400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005097100000000 ] - [ -0.0000358500000000, 0.0000207000000000, -0.0004620500000000 ] - [ 0.0000358500000000, 0.0000207000000000, -0.0004620500000000 ] - [ 0.0000000000000000, -0.0000413900000000, -0.0004620500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019271300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0990261800000000 ] - [ 0.0000000000000000, -0.0007631800000000, 0.0023920100000000 ] - [ 0.0006609400000000, 0.0003815900000000, 0.0023920100000000 ] - [ -0.0006609400000000, 0.0003815900000000, 0.0023920100000000 ] - [ 0.0000000000000000, 0.0000024700000000, -0.0000508400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000403900000000 ] - [ 0.0000021400000000, -0.0000012300000000, -0.0000508400000000 ] - [ -0.0000021400000000, -0.0000012300000000, -0.0000508400000000 ]- atom: 125 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000232900000000, 0.0000061600000000, -0.0000062800000000 ] - [ -0.0000443500000000, 0.0000062800000000, -0.0000060100000000 ] - [ -0.0000411600000000, 0.0000091800000000, 0.0000364100000000 ] - [ -0.0000409800000000, 0.0000053600000000, -0.0000486500000000 ] - [ -0.0000106600000000, 0.0000075700000000, -0.0005604600000000 ] - [ -0.0000124800000000, 0.0000076700000000, -0.0005604100000000 ] - [ -0.0000118400000000, 0.0000068800000000, -0.0005585600000000 ] - [ -0.0000116600000000, 0.0000055700000000, -0.0005615000000000 ] - [ 0.0002626000000000, 0.0001645000000000, -0.0014035500000000 ] - [ 0.0002644100000000, -0.0001467000000000, 0.0007378100000000 ] - [ -0.0001017700000000, 0.0000057000000000, -0.0003326700000000 ] - [ -0.0000059900000000, 0.0000070700000000, -0.0003312800000000 ] - [ -0.0000106600000000, 0.0000072800000000, -0.0003204800000000 ] - [ -0.0000115100000000, 0.0000071200000000, -0.0003205500000000 ] - [ -0.0000112100000000, 0.0000080400000000, -0.0003202900000000 ] - [ -0.0000114200000000, 0.0000078200000000, -0.0003207900000000 ] - [ 0.0015540000000000, -0.0000922900000000, -0.0002088800000000 ] - [ -0.0004818900000000, 0.0000007800000000, -0.0002159700000000 ] - [ 0.0304246000000000, -0.0167713100000000, -0.0132578100000000 ] - [ 0.0291966000000000, 0.0158630600000000, 0.0121781800000000 ] - [ -0.0000184600000000, 0.0000059200000000, -0.0005048900000000 ] - [ -0.0000046100000000, 0.0000062400000000, -0.0005044700000000 ] - [ -0.0000095700000000, 0.0000056200000000, -0.0005383300000000 ] - [ -0.0000089800000000, 0.0000109600000000, -0.0004718100000000 ] - [ -0.0000809500000000, 0.0000070400000000, 0.0002292800000000 ] - [ 0.0001053000000000, 0.0000078200000000, 0.0002298200000000 ] - [ -0.0000146700000000, -0.0000321100000000, 0.0001624600000000 ] - [ -0.0000134400000000, 0.0000451200000000, 0.0002983900000000 ] - [ -0.0000113500000000, 0.0000086800000000, 0.0001137400000000 ] - [ -0.0000119100000000, 0.0000056800000000, 0.0001119900000000 ] - [ -0.0000086600000000, 0.0000072800000000, 0.0001128500000000 ] - [ -0.0000142300000000, 0.0000069900000000, 0.0001126500000000 ] - [ 0.0000148800000000, 0.0000071500000000, 0.0000228200000000 ] - [ -0.0000429600000000, 0.0000067900000000, 0.0000229000000000 ] - [ -0.0000108600000000, 0.0000218200000000, 0.0000198500000000 ] - [ -0.0000115000000000, -0.0000083000000000, 0.0000264700000000 ] - [ -0.0000116000000000, 0.0000094600000000, -0.0001155800000000 ] - [ -0.0000122600000000, 0.0000052000000000, -0.0001240300000000 ] - [ -0.0000078800000000, 0.0000073200000000, -0.0001201000000000 ] - [ -0.0000156200000000, 0.0000069600000000, -0.0001198400000000 ] - [ 0.0029672400000000, -0.0000170300000000, -0.0002304500000000 ] - [ -0.0011999300000000, 0.0000064600000000, -0.0001426700000000 ] - [ 0.0000131900000000, 0.0007089200000000, -0.0002106400000000 ] - [ 0.0000135200000000, -0.0006920200000000, -0.0000580300000000 ] - [ 0.0000188800000000, -0.0000103700000000, -0.0001806300000000 ] - [ 0.0000189200000000, -0.0000097600000000, -0.0001809700000000 ] - [ 0.0000182300000000, -0.0000109700000000, -0.0001810400000000 ] - [ 0.0000194000000000, -0.0000108400000000, -0.0001809600000000 ] - [ -0.0000168900000000, -0.0003963200000000, -0.0000545000000000 ] - [ -0.0000182700000000, 0.0004124600000000, -0.0005047200000000 ] - [ -0.0015604300000000, 0.0000067600000000, -0.0002817500000000 ] - [ 0.0006828300000000, 0.0000058700000000, -0.0002796700000000 ] - [ -0.0000108500000000, 0.0000071600000000, 0.0000578800000000 ] - [ -0.0000108700000000, 0.0000071600000000, 0.0000579400000000 ] - [ -0.0000109600000000, 0.0000066100000000, 0.0000588500000000 ] - [ -0.0000110200000000, 0.0000064900000000, 0.0000580800000000 ] - [ -0.0000117200000000, 0.0000058900000000, 0.0000980700000000 ] - [ -0.0000109600000000, 0.0000061600000000, 0.0000982700000000 ] - [ -0.0000117500000000, 0.0000061700000000, 0.0000981200000000 ] - [ -0.0000112500000000, 0.0000067600000000, 0.0000979000000000 ] - [ 0.0000188000000000, -0.0000108700000000, -0.0007378800000000 ] - [ 0.0000184900000000, -0.0000108900000000, -0.0007375000000000 ] - [ 0.0000185200000000, -0.0000101700000000, -0.0007379500000000 ] - [ 0.0000185800000000, -0.0000103800000000, -0.0007375200000000 ] - [ 0.0000088400000000, -0.0000028600000000, 0.0004493200000000 ] - [ 0.0000088500000000, -0.0000090400000000, 0.0004681000000000 ] - [ 0.0000172400000000, -0.0000051300000000, 0.0004583600000000 ] - [ 0.0000036000000000, -0.0000052500000000, 0.0004583400000000 ] - [ 0.0000052400000000, -0.0000054400000000, -0.0002094600000000 ] - [ 0.0000107700000000, -0.0000055100000000, -0.0002090000000000 ] - [ 0.0000237300000000, 0.0000018600000000, -0.0001185400000000 ] - [ 0.0000235800000000, -0.0000129300000000, -0.0002995300000000 ] - [ -0.0000828200000000, -0.0000055900000000, 0.0002765200000000 ] - [ 0.0004314500000000, -0.0000049600000000, 0.0002762100000000 ] - [ 0.0000072400000000, -0.0000583900000000, 0.0004029400000000 ] - [ 0.0000080300000000, 0.0000460000000000, 0.0001488200000000 ] - [ -0.0004468300000000, -0.0000103600000000, 0.0001101200000000 ] - [ 0.0000264500000000, -0.0000057200000000, 0.0001085800000000 ] - [ 0.0022122800000000, -0.0015439400000000, -0.0019711900000000 ] - [ 0.0022051600000000, 0.0015225200000000, 0.0021751300000000 ] - [ 0.0000094000000000, -0.0000054000000000, 0.0002733500000000 ] - [ 0.0000088700000000, -0.0000054900000000, 0.0002736600000000 ] - [ 0.0000091500000000, -0.0000051400000000, 0.0002727200000000 ] - [ 0.0000089700000000, -0.0000055900000000, 0.0002734000000000 ] - [ 0.0000040300000000, -0.0000061000000000, 0.0003222600000000 ] - [ 0.0000178100000000, -0.0000060200000000, 0.0003219400000000 ] - [ 0.0000092200000000, -0.0000085000000000, 0.0003261700000000 ] - [ 0.0000093600000000, -0.0000023700000000, 0.0003185900000000 ] - [ -0.0000022200000000, 0.0000010700000000, 0.0005414100000000 ] - [ -0.0000023200000000, 0.0000009500000000, 0.0005415200000000 ] - [ -0.0000022700000000, 0.0000003800000000, 0.0005418700000000 ] - [ -0.0000025200000000, 0.0000005400000000, 0.0005419400000000 ] - [ -0.0000021900000000, 0.0000012300000000, 0.0002518600000000 ] - [ -0.0000024200000000, 0.0000012700000000, 0.0002517000000000 ] - [ -0.0000024600000000, 0.0000011400000000, 0.0002509300000000 ] - [ -0.0000022800000000, 0.0000010300000000, 0.0002515400000000 ] - [ 0.0000093900000000, -0.0000055900000000, 0.0001784000000000 ] - [ 0.0000089600000000, -0.0000052800000000, 0.0001753900000000 ] - [ 0.0000086000000000, -0.0000055200000000, 0.0001764600000000 ] - [ 0.0000095400000000, -0.0000055900000000, 0.0001767800000000 ] - [ 0.0000057900000000, -0.0000059000000000, 0.0004236200000000 ] - [ 0.0000101700000000, -0.0000059600000000, 0.0004234900000000 ] - [ 0.0000235600000000, 0.0000023200000000, 0.0004698100000000 ] - [ 0.0000236000000000, -0.0000132300000000, 0.0003779900000000 ] - [ 0.0022082500000000, 0.0015325800000000, 0.0041702000000000 ] - [ 0.0022078500000000, -0.0015339100000000, -0.0038461000000000 ] - [ 0.0000265400000000, -0.0000059100000000, 0.0001561700000000 ] - [ -0.0004476600000000, -0.0000069000000000, 0.0001504700000000 ] - [ 0.0000088400000000, -0.0000057900000000, 0.0004541100000000 ] - [ 0.0000084100000000, -0.0000057800000000, 0.0004539600000000 ] - [ 0.0000086200000000, -0.0000056200000000, 0.0004539000000000 ] - [ 0.0000084600000000, -0.0000058700000000, 0.0004543900000000 ] - [ 0.0000071200000000, 0.0000460500000000, -0.0000650400000000 ] - [ 0.0000072100000000, -0.0000578800000000, -0.0000115500000000 ] - [ 0.0004306100000000, -0.0000057500000000, -0.0000395200000000 ] - [ -0.0000827300000000, -0.0000051400000000, -0.0000386400000000 ] - [ 0.0000090800000000, -0.0000057100000000, -0.0003362200000000 ] - [ 0.0000089500000000, -0.0000057500000000, -0.0003362500000000 ] - [ 0.0000090100000000, -0.0000053100000000, -0.0003364600000000 ] - [ 0.0000090600000000, -0.0000054100000000, -0.0003369500000000 ] - [ 0.0000096800000000, -0.0000059200000000, -0.0003991500000000 ] - [ 0.0000088800000000, -0.0000060000000000, -0.0003998900000000 ] - [ 0.0000093900000000, -0.0000054600000000, -0.0004032300000000 ] - [ 0.0000093800000000, -0.0000057200000000, -0.0003972600000000 ] - [ -0.0962125500000000, 0.0010435600000000, 0.0011563900000000 ] - [ 0.0166214400000000, -0.0000026000000000, 0.0004155700000000 ] - [ 0.0044212100000000, -0.0070506100000000, -0.0002496500000000 ] - [ 0.0044141400000000, 0.0070407000000000, 0.0010786000000000 ]- atom: 125 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004386700000000 ] - [ 0.0000000000000000, 0.0005208700000000, -0.0004954000000000 ] - [ -0.0004510800000000, -0.0002604300000000, -0.0004954000000000 ] - [ 0.0004510800000000, -0.0002604300000000, -0.0004954000000000 ] - [ 0.0000000000000000, -0.0000012800000000, -0.0010235700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010200800000000 ] - [ -0.0000011100000000, 0.0000006400000000, -0.0010235700000000 ] - [ 0.0000011100000000, 0.0000006400000000, -0.0010235700000000 ] - [ 0.0007178200000000, 0.0004144300000000, -0.0011207700000000 ] - [ -0.0007178200000000, 0.0004144300000000, -0.0011207700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002151400000000 ] - [ 0.0000000000000000, -0.0008288600000000, -0.0011207700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007911300000000 ] - [ 0.0000000000000000, 0.0000004200000000, -0.0007920000000000 ] - [ -0.0000003600000000, -0.0000002100000000, -0.0007920000000000 ] - [ 0.0000003600000000, -0.0000002100000000, -0.0007920000000000 ] - [ 0.0000000000000000, -0.0130512800000000, 0.0097586100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022210300000000 ] - [ -0.0113027400000000, 0.0065256400000000, 0.0097586100000000 ] - [ 0.0113027400000000, 0.0065256400000000, 0.0097586100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009140600000000 ] - [ 0.0000000000000000, -0.0000259400000000, -0.0009883600000000 ] - [ 0.0000224600000000, 0.0000129700000000, -0.0009883600000000 ] - [ -0.0000224600000000, 0.0000129700000000, -0.0009883600000000 ] - [ 0.0000000000000000, 0.0000643400000000, -0.0001028600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006424500000000 ] - [ 0.0000557200000000, -0.0000321700000000, -0.0001028600000000 ] - [ -0.0000557200000000, -0.0000321700000000, -0.0001028600000000 ] - [ -0.0000165500000000, -0.0000095500000000, -0.0003492900000000 ] - [ 0.0000165500000000, -0.0000095500000000, -0.0003492900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003496800000000 ] - [ 0.0000000000000000, 0.0000191100000000, -0.0003492900000000 ] - [ 0.0000000000000000, -0.0000678100000000, -0.0004461300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004210700000000 ] - [ -0.0000587300000000, 0.0000339100000000, -0.0004461300000000 ] - [ 0.0000587300000000, 0.0000339100000000, -0.0004461300000000 ] - [ -0.0000032500000000, -0.0000018700000000, -0.0005775300000000 ] - [ 0.0000032500000000, -0.0000018700000000, -0.0005775300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005977700000000 ] - [ 0.0000000000000000, 0.0000037500000000, -0.0005775300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0481747500000000 ] - [ 0.0000000000000000, 0.0008121800000000, 0.0024502000000000 ] - [ -0.0007033700000000, -0.0004060900000000, 0.0024502000000000 ] - [ 0.0007033700000000, -0.0004060900000000, 0.0024502000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006530300000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0006542300000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0006542300000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0006542300000000 ] - [ 0.0009257200000000, 0.0005344700000000, -0.0006588100000000 ] - [ -0.0009257200000000, 0.0005344700000000, -0.0006588100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002556000000000 ] - [ 0.0000000000000000, -0.0010689300000000, -0.0006588100000000 ] - [ 0.0000000000000000, 0.0000008900000000, -0.0004033500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004032600000000 ] - [ 0.0000007700000000, -0.0000004400000000, -0.0004033500000000 ] - [ -0.0000007700000000, -0.0000004400000000, -0.0004033500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003636200000000 ] - [ 0.0000000000000000, -0.0000031500000000, -0.0003659000000000 ] - [ 0.0000027300000000, 0.0000015800000000, -0.0003659000000000 ] - [ -0.0000027300000000, 0.0000015800000000, -0.0003659000000000 ] - [ 0.0000000800000000, 0.0000000400000000, -0.0012000500000000 ] - [ -0.0000000800000000, 0.0000000400000000, -0.0012000500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011996300000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0012000500000000 ] - [ -0.0000040300000000, -0.0000023300000000, 0.0009070900000000 ] - [ 0.0000040300000000, -0.0000023300000000, 0.0009070900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009595900000000 ] - [ 0.0000000000000000, 0.0000046500000000, 0.0009070900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001278600000000 ] - [ 0.0000000000000000, -0.0000519900000000, 0.0002976800000000 ] - [ 0.0000450200000000, 0.0000259900000000, 0.0002976800000000 ] - [ -0.0000450200000000, 0.0000259900000000, 0.0002976800000000 ] - [ 0.0000000000000000, 0.0000296300000000, 0.0003849300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018617800000000 ] - [ 0.0000256600000000, -0.0000148100000000, 0.0003849300000000 ] - [ -0.0000256600000000, -0.0000148100000000, 0.0003849300000000 ] - [ 0.0000000000000000, -0.0046054300000000, 0.0042841600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011278000000000 ] - [ -0.0039884200000000, 0.0023027100000000, 0.0042841600000000 ] - [ 0.0039884200000000, 0.0023027100000000, 0.0042841600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007375000000000 ] - [ 0.0000000000000000, 0.0000011200000000, 0.0007361000000000 ] - [ -0.0000009700000000, -0.0000005600000000, 0.0007361000000000 ] - [ 0.0000009700000000, -0.0000005600000000, 0.0007361000000000 ] - [ 0.0000000000000000, 0.0000108800000000, 0.0007722800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008251200000000 ] - [ 0.0000094200000000, -0.0000054400000000, 0.0007722800000000 ] - [ -0.0000094200000000, -0.0000054400000000, 0.0007722800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010068600000000 ] - [ 0.0000000000000000, 0.0000012500000000, 0.0010083000000000 ] - [ -0.0000010800000000, -0.0000006200000000, 0.0010083000000000 ] - [ 0.0000010800000000, -0.0000006200000000, 0.0010083000000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0007175300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007176800000000 ] - [ 0.0000002000000000, -0.0000001200000000, 0.0007175300000000 ] - [ -0.0000002000000000, -0.0000001200000000, 0.0007175300000000 ] - [ 0.0000030500000000, 0.0000017600000000, 0.0006398600000000 ] - [ -0.0000030500000000, 0.0000017600000000, 0.0006398600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006313100000000 ] - [ 0.0000000000000000, -0.0000035300000000, 0.0006398600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007607800000000 ] - [ 0.0000000000000000, -0.0001037900000000, 0.0009296800000000 ] - [ 0.0000898800000000, 0.0000518900000000, 0.0009296800000000 ] - [ -0.0000898800000000, 0.0000518900000000, 0.0009296800000000 ] - [ 0.0020929600000000, 0.0012083700000000, 0.0043959800000000 ] - [ -0.0020929600000000, 0.0012083700000000, 0.0043959800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010848000000000 ] - [ 0.0000000000000000, -0.0024167500000000, 0.0043959800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009201000000000 ] - [ 0.0000000000000000, 0.0000009500000000, 0.0009176800000000 ] - [ -0.0000008300000000, -0.0000004800000000, 0.0009176800000000 ] - [ 0.0000008300000000, -0.0000004800000000, 0.0009176800000000 ] - [ -0.0001279000000000, -0.0000738400000000, 0.0000741500000000 ] - [ 0.0001279000000000, -0.0000738400000000, 0.0000741500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015383500000000 ] - [ 0.0000000000000000, 0.0001476900000000, 0.0000741500000000 ] - [ 0.0000007000000000, 0.0000004000000000, 0.0001327800000000 ] - [ -0.0000007000000000, 0.0000004000000000, 0.0001327800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001305800000000 ] - [ 0.0000000000000000, -0.0000008000000000, 0.0001327800000000 ] - [ 0.0000000000000000, -0.0000015500000000, 0.0000636400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000560300000000 ] - [ -0.0000013400000000, 0.0000007700000000, 0.0000636400000000 ] - [ 0.0000013400000000, 0.0000007700000000, 0.0000636400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1019203900000000 ] - [ 0.0000000000000000, 0.0007704300000000, -0.0023632700000000 ] - [ -0.0006672100000000, -0.0003852200000000, -0.0023632700000000 ] - [ 0.0006672100000000, -0.0003852200000000, -0.0023632700000000 ]- atom: 125 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0004262300000000 ] - [ 0.0000000000000000, -0.0005244600000000, 0.0004849000000000 ] - [ 0.0004542000000000, 0.0002622300000000, 0.0004849000000000 ] - [ -0.0004542000000000, 0.0002622300000000, 0.0004849000000000 ] - [ 0.0000000000000000, 0.0000007600000000, -0.0000953100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000986500000000 ] - [ 0.0000006600000000, -0.0000003800000000, -0.0000953100000000 ] - [ -0.0000006600000000, -0.0000003800000000, -0.0000953100000000 ] - [ -0.0007128600000000, -0.0004115700000000, 0.0004589300000000 ] - [ 0.0007128600000000, -0.0004115700000000, 0.0004589300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008766800000000 ] - [ 0.0000000000000000, 0.0008231400000000, 0.0004589300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001459700000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0001469300000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0001469300000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0001469300000000 ] - [ 0.0000000000000000, 0.0132241600000000, -0.0100593900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026626600000000 ] - [ 0.0114524600000000, -0.0066120800000000, -0.0100593900000000 ] - [ -0.0114524600000000, -0.0066120800000000, -0.0100593900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000967400000000 ] - [ 0.0000000000000000, 0.0000265700000000, -0.0000233300000000 ] - [ -0.0000230100000000, -0.0000132900000000, -0.0000233300000000 ] - [ 0.0000230100000000, -0.0000132900000000, -0.0000233300000000 ] - [ 0.0000000000000000, -0.0000654400000000, 0.0005663600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011039000000000 ] - [ -0.0000566700000000, 0.0000327200000000, 0.0005663600000000 ] - [ 0.0000566700000000, 0.0000327200000000, 0.0005663600000000 ] - [ 0.0000166400000000, 0.0000096100000000, 0.0005784200000000 ] - [ -0.0000166400000000, 0.0000096100000000, 0.0005784200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005788800000000 ] - [ 0.0000000000000000, -0.0000192100000000, 0.0005784200000000 ] - [ 0.0000000000000000, 0.0000682200000000, 0.0004957100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004703400000000 ] - [ 0.0000590800000000, -0.0000341100000000, 0.0004957100000000 ] - [ -0.0000590800000000, -0.0000341100000000, 0.0004957100000000 ] - [ 0.0000031900000000, 0.0000018400000000, 0.0003392900000000 ] - [ -0.0000031900000000, 0.0000018400000000, 0.0003392900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003599800000000 ] - [ 0.0000000000000000, -0.0000036900000000, 0.0003392900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0458841100000000 ] - [ 0.0000000000000000, -0.0008150700000000, -0.0027235900000000 ] - [ 0.0007058700000000, 0.0004075400000000, -0.0027235900000000 ] - [ -0.0007058700000000, 0.0004075400000000, -0.0027235900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002865100000000 ] - [ 0.0000000000000000, -0.0000007100000000, 0.0002874100000000 ] - [ 0.0000006200000000, 0.0000003600000000, 0.0002874100000000 ] - [ -0.0000006200000000, 0.0000003600000000, 0.0002874100000000 ] - [ -0.0009295600000000, -0.0005366800000000, 0.0000918300000000 ] - [ 0.0009295600000000, -0.0005366800000000, 0.0000918300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008297300000000 ] - [ 0.0000000000000000, 0.0010733600000000, 0.0000918300000000 ] - [ 0.0000000000000000, -0.0000010100000000, 0.0005231800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005237500000000 ] - [ -0.0000008700000000, 0.0000005000000000, 0.0005231800000000 ] - [ 0.0000008700000000, 0.0000005000000000, 0.0005231800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005613100000000 ] - [ 0.0000000000000000, 0.0000033800000000, 0.0005638100000000 ] - [ -0.0000029300000000, -0.0000016900000000, 0.0005638100000000 ] - [ 0.0000029300000000, -0.0000016900000000, 0.0005638100000000 ] - [ 0.0000002000000000, 0.0000001200000000, -0.0002719200000000 ] - [ -0.0000002000000000, 0.0000001200000000, -0.0002719200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002719100000000 ] - [ 0.0000000000000000, -0.0000002300000000, -0.0002719200000000 ] - [ 0.0000034500000000, 0.0000019900000000, 0.0000068400000000 ] - [ -0.0000034500000000, 0.0000019900000000, 0.0000068400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000443300000000 ] - [ 0.0000000000000000, -0.0000039800000000, 0.0000068400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005409100000000 ] - [ 0.0000000000000000, 0.0000562800000000, -0.0007125800000000 ] - [ -0.0000487400000000, -0.0000281400000000, -0.0007125800000000 ] - [ 0.0000487400000000, -0.0000281400000000, -0.0007125800000000 ] - [ 0.0000000000000000, -0.0000327400000000, 0.0001639900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012989200000000 ] - [ -0.0000283500000000, 0.0000163700000000, 0.0001639900000000 ] - [ 0.0000283500000000, 0.0000163700000000, 0.0001639900000000 ] - [ 0.0000000000000000, 0.0046486800000000, -0.0041284500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013463500000000 ] - [ 0.0040258800000000, -0.0023243400000000, -0.0041284500000000 ] - [ -0.0040258800000000, -0.0023243400000000, -0.0041284500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001846100000000 ] - [ 0.0000000000000000, 0.0000017700000000, -0.0001813600000000 ] - [ -0.0000015300000000, -0.0000008800000000, -0.0001813600000000 ] - [ 0.0000015300000000, -0.0000008800000000, -0.0001813600000000 ] - [ 0.0000000000000000, -0.0000092100000000, -0.0001284000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001775600000000 ] - [ -0.0000079700000000, 0.0000046000000000, -0.0001284000000000 ] - [ 0.0000079700000000, 0.0000046000000000, -0.0001284000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000752600000000 ] - [ 0.0000000000000000, 0.0000030100000000, 0.0000797400000000 ] - [ -0.0000026100000000, -0.0000015000000000, 0.0000797400000000 ] - [ 0.0000026100000000, -0.0000015000000000, 0.0000797400000000 ] - [ 0.0000000000000000, 0.0000038000000000, -0.0002232100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002207100000000 ] - [ 0.0000032900000000, -0.0000019000000000, -0.0002232100000000 ] - [ -0.0000032900000000, -0.0000019000000000, -0.0002232100000000 ] - [ -0.0000041200000000, -0.0000023800000000, -0.0002897500000000 ] - [ 0.0000041200000000, -0.0000023800000000, -0.0002897500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002788500000000 ] - [ 0.0000000000000000, 0.0000047600000000, -0.0002897500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000933900000000 ] - [ 0.0000000000000000, 0.0001073700000000, -0.0000811500000000 ] - [ -0.0000929900000000, -0.0000536900000000, -0.0000811500000000 ] - [ 0.0000929900000000, -0.0000536900000000, -0.0000811500000000 ] - [ -0.0020488200000000, -0.0011828900000000, -0.0040169900000000 ] - [ 0.0020488200000000, -0.0011828900000000, -0.0040169900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013899300000000 ] - [ 0.0000000000000000, 0.0023657800000000, -0.0040169900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000176100000000 ] - [ 0.0000000000000000, 0.0000025000000000, -0.0000175700000000 ] - [ -0.0000021700000000, -0.0000012500000000, -0.0000175700000000 ] - [ 0.0000021700000000, -0.0000012500000000, -0.0000175700000000 ] - [ 0.0001250700000000, 0.0000722100000000, -0.0001468200000000 ] - [ -0.0001250700000000, 0.0000722100000000, -0.0001468200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016241400000000 ] - [ 0.0000000000000000, -0.0001444200000000, -0.0001468200000000 ] - [ 0.0000012700000000, 0.0000007300000000, -0.0008063400000000 ] - [ -0.0000012700000000, 0.0000007300000000, -0.0008063400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008094400000000 ] - [ 0.0000000000000000, -0.0000014700000000, -0.0008063400000000 ] - [ 0.0000000000000000, 0.0000031900000000, -0.0008667200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008555500000000 ] - [ 0.0000027600000000, -0.0000016000000000, -0.0008667200000000 ] - [ -0.0000027600000000, -0.0000016000000000, -0.0008667200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0997856600000000 ] - [ 0.0000000000000000, -0.0007667200000000, 0.0031940600000000 ] - [ 0.0006640000000000, 0.0003833600000000, 0.0031940600000000 ] - [ -0.0006640000000000, 0.0003833600000000, 0.0031940600000000 ]