# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0cdb791a-24f2-4bc2-8fe3-b5ebc5117300/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 NaSc(SiO3)2 / C2/c (15) / materials id 7074](https://mdr.nims.go.jp/datasets/e522828a-bfe0-457b-891b-157832414dd3) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.942426015000000, -4.527046420000000, 0.010564475000000 ] # a - [ 4.942426015000000, 4.527046420000000, 0.010564475000000 ] # b - [ -1.610333210000000, 0.000000000000000, 5.121792980000000 ] # c points: - symbol: O # 1 coordinates: [ 0.655549470000000, 0.643080510000000, 0.478908660000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.356919490000000, 0.344450530000000, 0.021091340000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.344450530000000, 0.356919490000000, 0.521091340000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.643080510000000, 0.655549470000000, 0.978908660000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.890300330000000, 0.391169190000000, 0.194572180000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.608830810000000, 0.109699670000000, 0.305427820000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.109699670000000, 0.608830810000000, 0.805427820000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.391169190000000, 0.890300330000000, 0.694572180000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.803504240000000, 0.961884720000000, 0.854592480000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.038115280000000, 0.196495760000000, 0.645407520000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.196495760000000, 0.038115280000000, 0.145407520000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.961884720000000, 0.803504240000000, 0.354592480000000 ] mass: 15.999400 - symbol: Na # 13 coordinates: [ 0.301193200000000, 0.698806800000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.698806800000000, 0.301193200000000, 0.750000000000000 ] mass: 22.989769 - symbol: Si # 15 coordinates: [ 0.797032330000000, 0.621919650000000, 0.256386080000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.621919650000000, 0.797032330000000, 0.756386080000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.378080350000000, 0.202967670000000, 0.243613920000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.202967670000000, 0.378080350000000, 0.743613920000000 ] mass: 28.085500 - symbol: Sc # 19 coordinates: [ 0.896275090000000, 0.103724910000000, 0.250000000000000 ] mass: 44.955912 - symbol: Sc # 20 coordinates: [ 0.103724910000000, 0.896275090000000, 0.750000000000000 ] mass: 44.955912 reciprocal_lattice: # without 2pi - [ 0.101096951020675, -0.110447288057629, 0.031785700494739 ] # a* - [ 0.101096951020675, 0.110447288057629, 0.031785700494739 ] # b* - [ -0.000417055595884, 0.000000000000000, 0.195113001526183 ] # c*unit_cell: lattice: - [ 9.884852029999999, 0.000000000000000, 0.021128950000000 ] # a - [ 0.000000000000000, 9.054092839999999, 0.000000000000000 ] # b - [ -1.610333210000000, 0.000000000000000, 5.121792980000000 ] # c points: - symbol: O # 1 coordinates: [ 0.649314990000000, 0.993765520000000, 0.478908660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.350685010000000, 0.993765520000000, 0.021091340000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.350685010000000, 0.006234480000000, 0.521091340000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.649314990000000, 0.006234480000000, 0.978908660000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.640734760000000, 0.750434430000000, 0.194572180000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.359265240000000, 0.750434430000000, 0.305427820000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.359265240000000, 0.249565570000000, 0.805427820000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.640734760000000, 0.249565570000000, 0.694572180000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.882694480000000, 0.079190240000000, 0.854592480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.117305520000000, 0.079190240000000, 0.645407520000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.117305520000000, 0.920809760000000, 0.145407520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.882694480000000, 0.920809760000000, 0.354592480000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.149314990000000, 0.493765520000000, 0.478908660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.850685010000000, 0.493765520000000, 0.021091340000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.850685010000000, 0.506234480000000, 0.521091340000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.149314990000000, 0.506234480000000, 0.978908660000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.140734760000000, 0.250434430000000, 0.194572180000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.859265240000000, 0.250434430000000, 0.305427820000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.859265240000000, 0.749565570000000, 0.805427820000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.140734760000000, 0.749565570000000, 0.694572180000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.382694480000000, 0.579190240000000, 0.854592480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.617305520000000, 0.579190240000000, 0.645407520000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.617305520000000, 0.420809760000000, 0.145407520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.382694480000000, 0.420809760000000, 0.354592480000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.198806800000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.801193200000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.698806800000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.301193200000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 26 - symbol: Si # 29 coordinates: [ 0.709475990000000, 0.912443660000000, 0.256386080000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.709475990000000, 0.087556340000000, 0.756386080000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.290524010000000, 0.912443660000000, 0.243613920000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.290524010000000, 0.087556340000000, 0.743613920000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.209475990000000, 0.412443660000000, 0.256386080000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 34 coordinates: [ 0.209475990000000, 0.587556340000000, 0.756386080000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 35 coordinates: [ 0.790524010000000, 0.412443660000000, 0.243613920000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 36 coordinates: [ 0.790524010000000, 0.587556340000000, 0.743613920000000 ] mass: 28.085500 reduced_to: 32 - symbol: Sc # 37 coordinates: [ 0.500000000000000, 0.603724910000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 37 - symbol: Sc # 38 coordinates: [ 0.500000000000000, 0.396275090000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 38 - symbol: Sc # 39 coordinates: [ 0.000000000000000, 0.103724910000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 37 - symbol: Sc # 40 coordinates: [ 0.000000000000000, 0.896275090000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 38supercell: lattice: - [ 9.884852029999999, 0.000000000000000, 0.021128950000000 ] # a - [ 0.000000000000000, 9.054092839999999, 0.000000000000000 ] # b - [ -3.220666420000000, 0.000000000000000, 10.243585960000001 ] # c points: - symbol: O # 1 coordinates: [ 0.649314990000000, 0.993765520000000, 0.239454330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.649314990000000, 0.993765520000000, 0.739454330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.350685010000000, 0.993765520000000, 0.010545670000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.350685010000000, 0.993765520000000, 0.510545670000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.350685010000000, 0.006234480000000, 0.260545670000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.350685010000000, 0.006234480000000, 0.760545670000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.649314990000000, 0.006234480000000, 0.489454330000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.649314990000000, 0.006234480000000, 0.989454330000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.640734760000000, 0.750434430000000, 0.097286090000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.640734760000000, 0.750434430000000, 0.597286090000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.359265240000000, 0.750434430000000, 0.152713910000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.359265240000000, 0.750434430000000, 0.652713910000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.359265240000000, 0.249565570000000, 0.402713910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.359265240000000, 0.249565570000000, 0.902713910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.640734760000000, 0.249565570000000, 0.347286090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.640734760000000, 0.249565570000000, 0.847286090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.882694480000000, 0.079190240000000, 0.427296240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.882694480000000, 0.079190240000000, 0.927296240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.117305520000000, 0.079190240000000, 0.322703760000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.117305520000000, 0.079190240000000, 0.822703760000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.117305520000000, 0.920809760000000, 0.072703760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.117305520000000, 0.920809760000000, 0.572703760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.882694480000000, 0.920809760000000, 0.177296240000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.882694480000000, 0.920809760000000, 0.677296240000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.149314990000000, 0.493765520000000, 0.239454330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.149314990000000, 0.493765520000000, 0.739454330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.850685010000000, 0.493765520000000, 0.010545670000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.850685010000000, 0.493765520000000, 0.510545670000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 29 coordinates: [ 0.850685010000000, 0.506234480000000, 0.260545670000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.850685010000000, 0.506234480000000, 0.760545670000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 31 coordinates: [ 0.149314990000000, 0.506234480000000, 0.489454330000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.149314990000000, 0.506234480000000, 0.989454330000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 33 coordinates: [ 0.140734760000000, 0.250434430000000, 0.097286090000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.140734760000000, 0.250434430000000, 0.597286090000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 35 coordinates: [ 0.859265240000000, 0.250434430000000, 0.152713910000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.859265240000000, 0.250434430000000, 0.652713910000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 37 coordinates: [ 0.859265240000000, 0.749565570000000, 0.402713910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.859265240000000, 0.749565570000000, 0.902713910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 39 coordinates: [ 0.140734760000000, 0.749565570000000, 0.347286090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.140734760000000, 0.749565570000000, 0.847286090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 41 coordinates: [ 0.382694480000000, 0.579190240000000, 0.427296240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.382694480000000, 0.579190240000000, 0.927296240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 43 coordinates: [ 0.617305520000000, 0.579190240000000, 0.322703760000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.617305520000000, 0.579190240000000, 0.822703760000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 45 coordinates: [ 0.617305520000000, 0.420809760000000, 0.072703760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.617305520000000, 0.420809760000000, 0.572703760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 47 coordinates: [ 0.382694480000000, 0.420809760000000, 0.177296240000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.382694480000000, 0.420809760000000, 0.677296240000000 ] mass: 15.999400 reduced_to: 23 - symbol: Na # 49 coordinates: [ 0.500000000000000, 0.198806800000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.500000000000000, 0.198806800000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.500000000000000, 0.801193200000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 51 - symbol: Na # 52 coordinates: [ 0.500000000000000, 0.801193200000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 51 - symbol: Na # 53 coordinates: [ 0.000000000000000, 0.698806800000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.000000000000000, 0.698806800000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.301193200000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 51 - symbol: Na # 56 coordinates: [ 0.000000000000000, 0.301193200000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 51 - symbol: Si # 57 coordinates: [ 0.709475990000000, 0.912443660000000, 0.128193040000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.709475990000000, 0.912443660000000, 0.628193040000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.709475990000000, 0.087556340000000, 0.378193040000000 ] mass: 28.085500 reduced_to: 59 - symbol: Si # 60 coordinates: [ 0.709475990000000, 0.087556340000000, 0.878193040000000 ] mass: 28.085500 reduced_to: 59 - symbol: Si # 61 coordinates: [ 0.290524010000000, 0.912443660000000, 0.121806960000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.290524010000000, 0.912443660000000, 0.621806960000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.290524010000000, 0.087556340000000, 0.371806960000000 ] mass: 28.085500 reduced_to: 63 - symbol: Si # 64 coordinates: [ 0.290524010000000, 0.087556340000000, 0.871806960000000 ] mass: 28.085500 reduced_to: 63 - symbol: Si # 65 coordinates: [ 0.209475990000000, 0.412443660000000, 0.128193040000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 66 coordinates: [ 0.209475990000000, 0.412443660000000, 0.628193040000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 67 coordinates: [ 0.209475990000000, 0.587556340000000, 0.378193040000000 ] mass: 28.085500 reduced_to: 59 - symbol: Si # 68 coordinates: [ 0.209475990000000, 0.587556340000000, 0.878193040000000 ] mass: 28.085500 reduced_to: 59 - symbol: Si # 69 coordinates: [ 0.790524010000000, 0.412443660000000, 0.121806960000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 70 coordinates: [ 0.790524010000000, 0.412443660000000, 0.621806960000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 71 coordinates: [ 0.790524010000000, 0.587556340000000, 0.371806960000000 ] mass: 28.085500 reduced_to: 63 - symbol: Si # 72 coordinates: [ 0.790524010000000, 0.587556340000000, 0.871806960000000 ] mass: 28.085500 reduced_to: 63 - symbol: Sc # 73 coordinates: [ 0.500000000000000, 0.603724910000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 74 coordinates: [ 0.500000000000000, 0.603724910000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 75 coordinates: [ 0.500000000000000, 0.396275090000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 75 - symbol: Sc # 76 coordinates: [ 0.500000000000000, 0.396275090000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 75 - symbol: Sc # 77 coordinates: [ 0.000000000000000, 0.103724910000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 78 coordinates: [ 0.000000000000000, 0.103724910000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 79 coordinates: [ 0.000000000000000, 0.896275090000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 75 - symbol: Sc # 80 coordinates: [ 0.000000000000000, 0.896275090000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 75displacements:- atom: 1 displacement: [ 0.0099999771553767, 0.0000000000000000, 0.0000213750308731 ] forces: - [ -0.1414338800000000, 0.0572526100000000, 0.0751134000000000 ] - [ 0.0007355900000000, -0.0002798300000000, -0.0031440500000000 ] - [ 0.0021679700000000, -0.0001658700000000, 0.0039758400000000 ] - [ 0.0015530600000000, 0.0005060600000000, -0.0014126200000000 ] - [ 0.0096298800000000, -0.0007703400000000, -0.0012805800000000 ] - [ 0.0000695100000000, -0.0000008700000000, 0.0002359000000000 ] - [ -0.0008336200000000, 0.0008625100000000, -0.0155745600000000 ] - [ -0.0008830800000000, 0.0005034800000000, -0.0068159300000000 ] - [ -0.0066698600000000, -0.0013293100000000, -0.0007236300000000 ] - [ -0.0000452500000000, 0.0018193700000000, -0.0012224900000000 ] - [ 0.0012322800000000, 0.0031993300000000, 0.0017092300000000 ] - [ 0.0008947200000000, 0.0004284300000000, -0.0000386100000000 ] - [ 0.0019041000000000, -0.0009634400000000, -0.0004679400000000 ] - [ 0.0000839400000000, -0.0011749900000000, 0.0008557000000000 ] - [ -0.0033013600000000, -0.0147116200000000, -0.0067839300000000 ] - [ -0.0007476900000000, 0.0002668100000000, -0.0007613700000000 ] - [ 0.0052272800000000, 0.0057969700000000, 0.0162139100000000 ] - [ 0.0007370500000000, -0.0000666500000000, -0.0017656200000000 ] - [ 0.0041763800000000, 0.0003506400000000, 0.0011401400000000 ] - [ 0.0009538500000000, -0.0006447300000000, 0.0019071700000000 ] - [ 0.0039916700000000, 0.0001737800000000, 0.0007621800000000 ] - [ 0.0013580200000000, 0.0002394300000000, 0.0020110600000000 ] - [ 0.0274147300000000, -0.0072974100000000, -0.0078708100000000 ] - [ -0.0014378600000000, 0.0004060800000000, -0.0013221600000000 ] - [ 0.0008346900000000, -0.0001766200000000, 0.0002457900000000 ] - [ 0.0001383300000000, 0.0002306600000000, 0.0005305200000000 ] - [ -0.0002634200000000, 0.0004246000000000, -0.0008799000000000 ] - [ -0.0009985700000000, -0.0008417600000000, -0.0001972000000000 ] - [ -0.0008972400000000, -0.0002842000000000, -0.0000071500000000 ] - [ -0.0001759500000000, -0.0002440100000000, -0.0008194100000000 ] - [ 0.0004609100000000, -0.0002879200000000, 0.0004635000000000 ] - [ 0.0004627200000000, 0.0000669400000000, 0.0005065100000000 ] - [ 0.0020693700000000, 0.0018681700000000, 0.0000533200000000 ] - [ 0.0006412500000000, 0.0013729800000000, 0.0003814500000000 ] - [ 0.0003649400000000, 0.0032269900000000, -0.0005700400000000 ] - [ -0.0009992100000000, 0.0012510800000000, -0.0000355700000000 ] - [ -0.0011354700000000, -0.0039733500000000, 0.0017186000000000 ] - [ 0.0004440100000000, -0.0009894900000000, -0.0009399600000000 ] - [ 0.0023178600000000, -0.0024494500000000, 0.0005415900000000 ] - [ 0.0002480300000000, -0.0007414400000000, 0.0001787300000000 ] - [ 0.0015495200000000, -0.0008179500000000, -0.0004207000000000 ] - [ 0.0000864000000000, -0.0002631500000000, 0.0000579700000000 ] - [ -0.0017325900000000, -0.0008341200000000, 0.0004246700000000 ] - [ -0.0006112600000000, -0.0004106800000000, -0.0003352800000000 ] - [ -0.0015200000000000, 0.0002506800000000, 0.0004429900000000 ] - [ -0.0005305800000000, -0.0001826800000000, -0.0009965400000000 ] - [ 0.0011497700000000, -0.0002089900000000, 0.0005878800000000 ] - [ 0.0006647800000000, 0.0004322500000000, -0.0003150000000000 ] - [ 0.0018776700000000, 0.0001298400000000, -0.0013268200000000 ] - [ -0.0003690400000000, -0.0000678600000000, 0.0006607200000000 ] - [ -0.0020799800000000, -0.0029884400000000, 0.0021268600000000 ] - [ 0.0005376100000000, 0.0004084200000000, 0.0002044900000000 ] - [ -0.0010870300000000, 0.0011512900000000, 0.0004342200000000 ] - [ 0.0000800600000000, -0.0001715900000000, -0.0003479600000000 ] - [ -0.0003341600000000, -0.0004516600000000, -0.0001297100000000 ] - [ -0.0002048200000000, 0.0001700700000000, 0.0001085000000000 ] - [ 0.0875093600000000, -0.0439794600000000, -0.0676856100000000 ] - [ 0.0011415500000000, -0.0034650900000000, 0.0065769700000000 ] - [ 0.0323990100000000, 0.0081755400000000, 0.0153648700000000 ] - [ -0.0014187800000000, -0.0016089900000000, 0.0048222100000000 ] - [ -0.0069969100000000, -0.0027885000000000, -0.0058799600000000 ] - [ -0.0021105000000000, -0.0005713700000000, -0.0004735600000000 ] - [ -0.0061482100000000, 0.0019691800000000, 0.0024981800000000 ] - [ -0.0004518300000000, 0.0013710900000000, -0.0036151700000000 ] - [ -0.0021981700000000, -0.0007392200000000, -0.0000096900000000 ] - [ -0.0009341200000000, -0.0006161800000000, 0.0001198100000000 ] - [ -0.0022582800000000, 0.0015674300000000, 0.0001352300000000 ] - [ -0.0005688000000000, 0.0000154100000000, -0.0000000600000000 ] - [ 0.0024190000000000, -0.0017566900000000, -0.0001683600000000 ] - [ 0.0016964600000000, -0.0001198900000000, 0.0007694200000000 ] - [ 0.0036866000000000, 0.0028547300000000, -0.0003473800000000 ] - [ 0.0006640900000000, 0.0006064100000000, 0.0005424500000000 ] - [ 0.0031021800000000, -0.0005229700000000, -0.0018985200000000 ] - [ -0.0008726000000000, -0.0002611400000000, 0.0009628700000000 ] - [ -0.0033744400000000, 0.0036589300000000, 0.0009257600000000 ] - [ 0.0009392300000000, 0.0001043100000000, -0.0002193900000000 ] - [ -0.0070767300000000, -0.0058011900000000, 0.0017182900000000 ] - [ 0.0000375000000000, -0.0004181100000000, -0.0042577800000000 ] - [ -0.0055492200000000, 0.0029627400000000, -0.0079815000000000 ] - [ -0.0014024100000000, 0.0003639700000000, 0.0010136600000000 ]- atom: 1 displacement: [ -0.0099999771553767, 0.0000000000000000, -0.0000213750308731 ] forces: - [ 0.1401652500000000, -0.0544782900000000, -0.0704962900000000 ] - [ -0.0006416300000000, 0.0005074600000000, 0.0037060800000000 ] - [ -0.0022702200000000, 0.0004008600000000, -0.0045874600000000 ] - [ -0.0016428600000000, -0.0002757100000000, 0.0008444000000000 ] - [ -0.0098549700000000, 0.0005564000000000, 0.0007309600000000 ] - [ -0.0001613900000000, -0.0002296300000000, -0.0008181400000000 ] - [ 0.0009609200000000, -0.0010878600000000, 0.0161608300000000 ] - [ 0.0009481800000000, -0.0007266500000000, 0.0073503800000000 ] - [ 0.0061729000000000, 0.0025365400000000, 0.0006812500000000 ] - [ -0.0004138800000000, -0.0006051400000000, 0.0011436000000000 ] - [ -0.0007662200000000, -0.0020258100000000, -0.0016448100000000 ] - [ -0.0004261200000000, 0.0007721900000000, 0.0001130500000000 ] - [ -0.0014194000000000, -0.0002239000000000, 0.0005487800000000 ] - [ 0.0003902000000000, -0.0000183000000000, -0.0007837600000000 ] - [ 0.0029442600000000, 0.0134472800000000, 0.0066431800000000 ] - [ 0.0002775000000000, -0.0014633800000000, 0.0006828600000000 ] - [ -0.0046574000000000, -0.0063741900000000, -0.0166178900000000 ] - [ -0.0001904200000000, -0.0005704600000000, 0.0012127700000000 ] - [ -0.0047334900000000, -0.0009811700000000, -0.0005868300000000 ] - [ -0.0015093300000000, 0.0000076400000000, -0.0013778000000000 ] - [ -0.0045335500000000, 0.0004640000000000, -0.0002395900000000 ] - [ -0.0019123600000000, 0.0004031100000000, -0.0014684600000000 ] - [ -0.0262644200000000, 0.0077516800000000, 0.0071507800000000 ] - [ 0.0019822400000000, 0.0002356000000000, 0.0007717300000000 ] - [ -0.0007370700000000, 0.0004055800000000, 0.0003351800000000 ] - [ -0.0000424600000000, -0.0000035300000000, 0.0000451900000000 ] - [ 0.0001662900000000, -0.0001932200000000, 0.0002993700000000 ] - [ 0.0009023500000000, 0.0010669900000000, -0.0003820800000000 ] - [ 0.0007974700000000, 0.0000554700000000, -0.0005655200000000 ] - [ 0.0000824000000000, 0.0000106500000000, 0.0002353200000000 ] - [ -0.0003674500000000, 0.0000542200000000, 0.0001173200000000 ] - [ -0.0003651400000000, -0.0002966000000000, 0.0000689700000000 ] - [ -0.0025254100000000, -0.0006526700000000, -0.0001298100000000 ] - [ -0.0011118100000000, -0.0001731600000000, -0.0004589900000000 ] - [ 0.0000908900000000, -0.0020058400000000, 0.0006467200000000 ] - [ 0.0014603200000000, -0.0000481100000000, 0.0001028300000000 ] - [ 0.0015867200000000, 0.0027640600000000, -0.0016323200000000 ] - [ 0.0000206600000000, -0.0002165000000000, 0.0010065900000000 ] - [ -0.0027805400000000, 0.0012381100000000, -0.0006058300000000 ] - [ -0.0007138000000000, -0.0004628000000000, -0.0002568200000000 ] - [ -0.0009881900000000, 0.0001679300000000, -0.0001171000000000 ] - [ 0.0004746600000000, -0.0003797600000000, -0.0005924700000000 ] - [ 0.0011807700000000, 0.0001852300000000, 0.0001157700000000 ] - [ 0.0000582900000000, -0.0002296300000000, 0.0008727100000000 ] - [ 0.0009643900000000, 0.0003902200000000, 0.0000960600000000 ] - [ -0.0000156800000000, 0.0008127400000000, 0.0015242000000000 ] - [ -0.0005845300000000, 0.0008481300000000, -0.0011145200000000 ] - [ -0.0001112300000000, 0.0002061000000000, -0.0002221600000000 ] - [ -0.0019203600000000, -0.0006768300000000, 0.0012573500000000 ] - [ 0.0003640400000000, -0.0005644600000000, -0.0006578300000000 ] - [ 0.0020601700000000, 0.0036176200000000, -0.0021312400000000 ] - [ -0.0005412000000000, 0.0002261100000000, -0.0002043100000000 ] - [ 0.0010867100000000, -0.0017730500000000, -0.0004326000000000 ] - [ -0.0000777800000000, -0.0004614400000000, 0.0003480700000000 ] - [ 0.0003408300000000, 0.0010848200000000, 0.0001266500000000 ] - [ 0.0002054200000000, 0.0004610900000000, -0.0001045200000000 ] - [ -0.0867046700000000, 0.0417881300000000, 0.0656369800000000 ] - [ -0.0015743000000000, 0.0032286400000000, -0.0054371800000000 ] - [ -0.0332180400000000, -0.0084199000000000, -0.0149822900000000 ] - [ 0.0009903100000000, 0.0018237800000000, -0.0037207800000000 ] - [ 0.0074551800000000, 0.0025988600000000, 0.0048147700000000 ] - [ 0.0025507100000000, 0.0003708400000000, -0.0006193100000000 ] - [ 0.0065896800000000, -0.0017925000000000, -0.0036259000000000 ] - [ 0.0008933900000000, -0.0011736000000000, 0.0025398600000000 ] - [ 0.0017472500000000, 0.0005241500000000, 0.0010958000000000 ] - [ 0.0004926000000000, 0.0004124400000000, 0.0009700400000000 ] - [ 0.0018113500000000, -0.0013512200000000, 0.0009475400000000 ] - [ 0.0001258600000000, 0.0001948300000000, 0.0010961100000000 ] - [ -0.0019633100000000, 0.0015431800000000, -0.0009264500000000 ] - [ -0.0012496200000000, -0.0000775400000000, -0.0018467400000000 ] - [ -0.0032374100000000, -0.0026404500000000, -0.0007455800000000 ] - [ -0.0002166400000000, -0.0003929800000000, -0.0016273800000000 ] - [ -0.0031323100000000, 0.0003555200000000, 0.0018992400000000 ] - [ 0.0008611700000000, 0.0000905200000000, -0.0009609100000000 ] - [ 0.0033214400000000, -0.0034491400000000, -0.0009237400000000 ] - [ -0.0009448400000000, 0.0000632500000000, 0.0002212700000000 ] - [ 0.0070548700000000, 0.0055673000000000, -0.0017052600000000 ] - [ -0.0000212000000000, 0.0002436500000000, 0.0042810600000000 ] - [ 0.0055615600000000, -0.0027975500000000, 0.0078987500000000 ] - [ 0.0014034600000000, -0.0001899500000000, -0.0009896600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0555536900000000, -0.1678147700000000, -0.1748306800000000 ] - [ -0.0003521800000000, 0.0002001000000000, 0.0017641300000000 ] - [ 0.0002394400000000, -0.0015840800000000, 0.0002934700000000 ] - [ -0.0004378800000000, -0.0005198400000000, 0.0000593400000000 ] - [ -0.0006964700000000, -0.0026600700000000, -0.0016586400000000 ] - [ 0.0000669100000000, -0.0002558700000000, 0.0002300600000000 ] - [ -0.0005658200000000, -0.0060907800000000, 0.0043689900000000 ] - [ -0.0009518900000000, -0.0060685600000000, 0.0024337800000000 ] - [ -0.0011480800000000, 0.0238996200000000, 0.0176925300000000 ] - [ -0.0003065900000000, -0.0000123000000000, 0.0001663300000000 ] - [ 0.0032076600000000, 0.0002866500000000, 0.0003351700000000 ] - [ 0.0000675500000000, 0.0006969800000000, 0.0005408400000000 ] - [ -0.0023117500000000, -0.0018926700000000, 0.0000423500000000 ] - [ 0.0003165300000000, -0.0005281700000000, -0.0002339400000000 ] - [ -0.0123483600000000, 0.0323388700000000, 0.0207965200000000 ] - [ -0.0003580800000000, -0.0009975100000000, 0.0005246300000000 ] - [ 0.0082071900000000, -0.0042347800000000, 0.0090999500000000 ] - [ -0.0001409200000000, -0.0009274600000000, 0.0002558700000000 ] - [ -0.0010014000000000, -0.0013743800000000, -0.0006581900000000 ] - [ 0.0001391900000000, -0.0008291300000000, 0.0015591800000000 ] - [ -0.0006173600000000, -0.0004084600000000, 0.0005002500000000 ] - [ 0.0001557700000000, -0.0006605700000000, -0.0000831500000000 ] - [ -0.0116138100000000, -0.0044225200000000, 0.0015656400000000 ] - [ 0.0004811000000000, -0.0005185600000000, 0.0009376800000000 ] - [ -0.0002462900000000, 0.0005165500000000, -0.0000022700000000 ] - [ 0.0001618300000000, 0.0006498300000000, 0.0010019800000000 ] - [ -0.0003523800000000, 0.0012623800000000, -0.0004058400000000 ] - [ 0.0009128500000000, 0.0024989400000000, -0.0009413000000000 ] - [ -0.0002113300000000, 0.0020431000000000, -0.0005828100000000 ] - [ -0.0001746700000000, 0.0007063400000000, 0.0008203600000000 ] - [ -0.0001361100000000, 0.0003755800000000, 0.0001568200000000 ] - [ 0.0002164600000000, 0.0003764500000000, -0.0000529300000000 ] - [ -0.0007876600000000, 0.0000718400000000, -0.0002559700000000 ] - [ 0.0004256100000000, 0.0013122100000000, 0.0003338200000000 ] - [ 0.0028680400000000, 0.0016191300000000, -0.0015012300000000 ] - [ 0.0005980700000000, 0.0010281600000000, 0.0012270900000000 ] - [ -0.0028373000000000, 0.0024225000000000, -0.0032289300000000 ] - [ -0.0005817800000000, -0.0005238400000000, 0.0009802400000000 ] - [ -0.0009163100000000, -0.0002333500000000, -0.0005960500000000 ] - [ 0.0000337200000000, -0.0007059400000000, 0.0003652200000000 ] - [ -0.0010643200000000, 0.0015689000000000, 0.0000310100000000 ] - [ 0.0014923700000000, 0.0008524700000000, 0.0013126300000000 ] - [ 0.0007077900000000, 0.0043053100000000, -0.0022492100000000 ] - [ -0.0004578900000000, 0.0004895400000000, 0.0018251700000000 ] - [ -0.0005190400000000, 0.0037314500000000, -0.0004338700000000 ] - [ -0.0007007800000000, 0.0023026900000000, 0.0027724400000000 ] - [ -0.0000643300000000, 0.0028636600000000, -0.0027273900000000 ] - [ 0.0002508900000000, 0.0006121200000000, 0.0003191300000000 ] - [ 0.0000405900000000, 0.0027930500000000, 0.0018570300000000 ] - [ 0.0004343700000000, -0.0001642800000000, -0.0007811300000000 ] - [ -0.0022601800000000, 0.0000809000000000, 0.0023091300000000 ] - [ -0.0004614400000000, 0.0008101600000000, -0.0020101300000000 ] - [ 0.0007761000000000, -0.0010195400000000, -0.0000218600000000 ] - [ 0.0000059300000000, -0.0003642200000000, 0.0002867700000000 ] - [ -0.0008886700000000, -0.0003976600000000, 0.0000829400000000 ] - [ -0.0000000500000000, 0.0002481400000000, -0.0002670500000000 ] - [ -0.0414404600000000, 0.0615535900000000, 0.0508246100000000 ] - [ -0.0001460600000000, 0.0017889200000000, -0.0018552900000000 ] - [ 0.0064893000000000, 0.0715555100000000, 0.0699819100000000 ] - [ 0.0005901000000000, 0.0010880600000000, -0.0013875500000000 ] - [ -0.0017593400000000, 0.0036173700000000, 0.0000188200000000 ] - [ 0.0003419600000000, 0.0001551600000000, -0.0012548300000000 ] - [ 0.0019223500000000, 0.0021918500000000, 0.0002095200000000 ] - [ -0.0002212000000000, 0.0009612500000000, -0.0013632600000000 ] - [ 0.0006825400000000, -0.0006046400000000, 0.0015007800000000 ] - [ -0.0002401300000000, -0.0011933000000000, -0.0000287700000000 ] - [ 0.0009364600000000, -0.0009697100000000, 0.0013342500000000 ] - [ -0.0016372800000000, -0.0004190900000000, -0.0004479600000000 ] - [ 0.0005538600000000, -0.0044324000000000, 0.0009686000000000 ] - [ -0.0013436000000000, -0.0023788200000000, -0.0031157400000000 ] - [ -0.0005904800000000, -0.0063773700000000, 0.0015490200000000 ] - [ 0.0014658200000000, -0.0012294600000000, -0.0022437200000000 ] - [ -0.0086194100000000, -0.0108903900000000, 0.0022490600000000 ] - [ 0.0006266200000000, -0.0011891400000000, -0.0015034400000000 ] - [ 0.0091122600000000, -0.0100779300000000, -0.0005694400000000 ] - [ -0.0001313900000000, -0.0014307600000000, -0.0005391500000000 ] - [ 0.0007686400000000, 0.0045618400000000, 0.0003715900000000 ] - [ -0.0015728700000000, 0.0004153300000000, -0.0036283100000000 ] - [ 0.0019183100000000, 0.0046780100000000, 0.0050811500000000 ] - [ 0.0004454900000000, 0.0008718100000000, -0.0014777700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0569051000000000, 0.1672623900000000, 0.1742220600000000 ] - [ 0.0004407500000000, 0.0000311100000000, -0.0011824100000000 ] - [ -0.0003249900000000, 0.0018174800000000, -0.0008640800000000 ] - [ 0.0003458600000000, 0.0007458300000000, -0.0006354900000000 ] - [ 0.0006244400000000, 0.0024237800000000, 0.0010758900000000 ] - [ -0.0001591400000000, 0.0000245800000000, -0.0008061300000000 ] - [ 0.0006800900000000, 0.0058286000000000, -0.0038621400000000 ] - [ 0.0010067200000000, 0.0058502900000000, -0.0017544700000000 ] - [ 0.0007402800000000, -0.0230285600000000, -0.0180943600000000 ] - [ -0.0001436600000000, 0.0012467400000000, -0.0002376600000000 ] - [ -0.0027717100000000, 0.0009398700000000, -0.0002694700000000 ] - [ 0.0003850500000000, 0.0005271500000000, -0.0004672700000000 ] - [ 0.0027484200000000, 0.0006523200000000, 0.0000332300000000 ] - [ 0.0001438800000000, -0.0006937800000000, 0.0003028300000000 ] - [ 0.0117120900000000, -0.0330141800000000, -0.0204992000000000 ] - [ -0.0000987900000000, -0.0002342800000000, -0.0005955200000000 ] - [ -0.0076792500000000, 0.0035058200000000, -0.0096747100000000 ] - [ 0.0006734600000000, 0.0002835000000000, -0.0007983700000000 ] - [ 0.0004490400000000, 0.0007299900000000, 0.0011971600000000 ] - [ -0.0006874800000000, 0.0001896500000000, -0.0010206300000000 ] - [ 0.0000611600000000, 0.0010472900000000, 0.0000424900000000 ] - [ -0.0007050900000000, 0.0012989800000000, 0.0006206600000000 ] - [ 0.0121117300000000, 0.0051582600000000, -0.0021069100000000 ] - [ 0.0000567100000000, 0.0011594100000000, -0.0014863900000000 ] - [ 0.0003343000000000, -0.0002853700000000, 0.0005803400000000 ] - [ -0.0000701900000000, -0.0004232800000000, -0.0004276700000000 ] - [ 0.0002646000000000, -0.0010324000000000, -0.0001763900000000 ] - [ -0.0009981700000000, -0.0022681300000000, 0.0003735300000000 ] - [ 0.0001274500000000, -0.0022762200000000, 0.0000050100000000 ] - [ 0.0000851100000000, -0.0009366000000000, -0.0013936500000000 ] - [ 0.0002258400000000, -0.0006089400000000, 0.0004223300000000 ] - [ -0.0001278000000000, -0.0006082300000000, 0.0006261600000000 ] - [ 0.0003191500000000, 0.0011299400000000, 0.0001807100000000 ] - [ -0.0008934300000000, -0.0001078100000000, -0.0004103200000000 ] - [ -0.0023843400000000, -0.0004147100000000, 0.0015667400000000 ] - [ -0.0001317800000000, 0.0001721100000000, -0.0011524900000000 ] - [ 0.0033399000000000, -0.0036390000000000, 0.0033328200000000 ] - [ 0.0010467400000000, -0.0006815500000000, -0.0009061600000000 ] - [ 0.0004454300000000, -0.0009698300000000, 0.0005192800000000 ] - [ -0.0004995300000000, -0.0005021200000000, -0.0004397900000000 ] - [ 0.0015917400000000, -0.0021934600000000, -0.0005679000000000 ] - [ -0.0009540400000000, -0.0014957700000000, -0.0018660500000000 ] - [ -0.0012464400000000, -0.0049415000000000, 0.0027961500000000 ] - [ -0.0000836800000000, -0.0011285000000000, -0.0012861200000000 ] - [ -0.0000214500000000, -0.0031036100000000, 0.0009647800000000 ] - [ 0.0001587700000000, -0.0016619400000000, -0.0022057600000000 ] - [ 0.0005938000000000, -0.0022299100000000, 0.0021729300000000 ] - [ 0.0002893400000000, 0.0000190300000000, -0.0008597500000000 ] - [ -0.0001700900000000, -0.0032284200000000, -0.0019757900000000 ] - [ -0.0004353800000000, -0.0004651100000000, 0.0007770800000000 ] - [ 0.0022530400000000, 0.0005306000000000, -0.0023109900000000 ] - [ 0.0004570900000000, -0.0001893600000000, 0.0020149800000000 ] - [ -0.0007742500000000, 0.0003740300000000, 0.0000197800000000 ] - [ -0.0000062400000000, -0.0002762100000000, -0.0002894700000000 ] - [ 0.0008870400000000, 0.0010356000000000, -0.0000863300000000 ] - [ 0.0000001800000000, 0.0003888000000000, 0.0002687900000000 ] - [ 0.0424243500000000, -0.0620476600000000, -0.0515859100000000 ] - [ -0.0002923500000000, -0.0020391100000000, 0.0029705200000000 ] - [ -0.0067142600000000, -0.0705260300000000, -0.0658166200000000 ] - [ -0.0010047100000000, -0.0008344300000000, 0.0024468000000000 ] - [ 0.0022103400000000, -0.0038554300000000, -0.0011049000000000 ] - [ 0.0001068700000000, -0.0003693500000000, 0.0001645400000000 ] - [ -0.0014681700000000, -0.0019630900000000, -0.0012896300000000 ] - [ 0.0006689500000000, -0.0007426200000000, 0.0002732000000000 ] - [ -0.0011055300000000, 0.0004036200000000, -0.0004029800000000 ] - [ -0.0001996500000000, 0.0009945400000000, 0.0011173100000000 ] - [ -0.0013652600000000, 0.0011634600000000, -0.0002424600000000 ] - [ 0.0012062700000000, 0.0006186300000000, 0.0015467300000000 ] - [ -0.0001304900000000, 0.0042318200000000, -0.0020505700000000 ] - [ 0.0017713800000000, 0.0021797700000000, 0.0020019300000000 ] - [ 0.0010089400000000, 0.0065812000000000, -0.0026531600000000 ] - [ -0.0010308100000000, 0.0014291600000000, 0.0011578700000000 ] - [ 0.0086583000000000, 0.0107335200000000, -0.0022458500000000 ] - [ -0.0006248400000000, 0.0009981100000000, 0.0014958500000000 ] - [ -0.0090561800000000, 0.0102234400000000, 0.0005514200000000 ] - [ 0.0001252200000000, 0.0016187300000000, 0.0005537400000000 ] - [ -0.0007491600000000, -0.0047006300000000, -0.0003754500000000 ] - [ 0.0015825000000000, -0.0005857200000000, 0.0036549400000000 ] - [ -0.0019097700000000, -0.0045383500000000, -0.0050512000000000 ] - [ -0.0004391300000000, -0.0007080100000000, 0.0014779800000000 ]- atom: 1 displacement: [ -0.0029993285232929, 0.0000000000000000, 0.0095396031578552 ] forces: - [ 0.1088824400000000, -0.1833259400000000, -0.3407055500000000 ] - [ -0.0034490200000000, 0.0016377200000000, 0.0117728800000000 ] - [ 0.0033620800000000, -0.0003530400000000, 0.0012105100000000 ] - [ -0.0016101700000000, -0.0003332600000000, 0.0005413200000000 ] - [ -0.0039121100000000, -0.0012245300000000, -0.0037411400000000 ] - [ 0.0004103500000000, 0.0003450800000000, 0.0021864800000000 ] - [ -0.0065861900000000, -0.0023816900000000, 0.0361142500000000 ] - [ -0.0147774900000000, -0.0042248500000000, 0.0328769100000000 ] - [ 0.0012226900000000, 0.0242726200000000, 0.0069138200000000 ] - [ -0.0019539200000000, -0.0030482300000000, 0.0027343700000000 ] - [ 0.0020039400000000, -0.0002615400000000, -0.0018476700000000 ] - [ -0.0001623500000000, 0.0007998700000000, 0.0011668900000000 ] - [ -0.0021176900000000, -0.0009180900000000, -0.0003336700000000 ] - [ 0.0011344100000000, -0.0011364100000000, 0.0010984900000000 ] - [ -0.0052201000000000, 0.0248957400000000, 0.0055430000000000 ] - [ -0.0003224900000000, -0.0034410100000000, 0.0028683700000000 ] - [ 0.0171345600000000, 0.0047953600000000, 0.0120598100000000 ] - [ -0.0035687400000000, -0.0009982700000000, 0.0016991200000000 ] - [ -0.0018046200000000, -0.0008472600000000, -0.0023631000000000 ] - [ 0.0011342600000000, -0.0008027100000000, 0.0034007400000000 ] - [ -0.0016955800000000, 0.0003111200000000, 0.0000824100000000 ] - [ 0.0008718900000000, -0.0007037000000000, 0.0004159500000000 ] - [ -0.0204913000000000, 0.0049159100000000, -0.0044406600000000 ] - [ 0.0023533700000000, -0.0011008000000000, 0.0048395500000000 ] - [ -0.0002286500000000, -0.0000752700000000, -0.0007934400000000 ] - [ 0.0002495300000000, 0.0007613100000000, 0.0015935400000000 ] - [ -0.0005464000000000, 0.0001300400000000, 0.0004253100000000 ] - [ 0.0003275900000000, 0.0010313900000000, -0.0002640100000000 ] - [ 0.0004793500000000, -0.0003434800000000, -0.0031075700000000 ] - [ -0.0005151200000000, 0.0009791900000000, 0.0018974900000000 ] - [ 0.0001314700000000, 0.0002605200000000, 0.0001865400000000 ] - [ 0.0000885400000000, -0.0000440400000000, 0.0001772500000000 ] - [ -0.0017558300000000, -0.0006170100000000, -0.0005396900000000 ] - [ 0.0013652400000000, 0.0020618500000000, 0.0009392800000000 ] - [ -0.0007648200000000, -0.0017693300000000, -0.0014349400000000 ] - [ 0.0003721000000000, 0.0020742600000000, 0.0021662100000000 ] - [ 0.0027563600000000, -0.0028307300000000, -0.0015158400000000 ] - [ -0.0010045500000000, -0.0002074100000000, 0.0018875100000000 ] - [ -0.0005651700000000, -0.0004288000000000, -0.0013699100000000 ] - [ 0.0000153600000000, -0.0005031600000000, 0.0008113800000000 ] - [ -0.0012014000000000, 0.0006294900000000, -0.0003060100000000 ] - [ 0.0017121400000000, 0.0002468800000000, 0.0009985900000000 ] - [ 0.0001490600000000, 0.0014642900000000, -0.0031589600000000 ] - [ -0.0005162500000000, -0.0001782300000000, 0.0027357600000000 ] - [ -0.0001259100000000, 0.0013522500000000, -0.0003751400000000 ] - [ -0.0008797200000000, 0.0016090800000000, 0.0022388400000000 ] - [ 0.0001600200000000, 0.0018054800000000, -0.0030723100000000 ] - [ 0.0005003000000000, 0.0001986800000000, 0.0013497200000000 ] - [ -0.0013711700000000, 0.0005845300000000, 0.0047887200000000 ] - [ 0.0011474500000000, -0.0009681800000000, -0.0017991000000000 ] - [ 0.0029227600000000, 0.0040343200000000, 0.0009002200000000 ] - [ -0.0010502600000000, -0.0008038000000000, -0.0027976400000000 ] - [ 0.0011222500000000, -0.0015255100000000, 0.0001607800000000 ] - [ -0.0003868300000000, -0.0000378100000000, -0.0005356600000000 ] - [ -0.0009167200000000, -0.0006253300000000, 0.0012163600000000 ] - [ 0.0002022000000000, 0.0004864400000000, -0.0008311800000000 ] - [ -0.0836418500000000, 0.0584734800000000, 0.1196467600000000 ] - [ -0.0000669500000000, 0.0090591400000000, -0.0169110400000000 ] - [ 0.0017241800000000, 0.0662423200000000, 0.1367245800000000 ] - [ 0.0092668500000000, 0.0075919900000000, -0.0141995400000000 ] - [ -0.0016239200000000, 0.0013486400000000, 0.0054131900000000 ] - [ 0.0002845300000000, -0.0001653000000000, -0.0036203600000000 ] - [ 0.0040834300000000, 0.0004545300000000, 0.0003318100000000 ] - [ -0.0022878700000000, 0.0010586700000000, -0.0043691700000000 ] - [ 0.0005944200000000, 0.0005795700000000, 0.0019820100000000 ] - [ -0.0008801600000000, -0.0016023400000000, -0.0009409900000000 ] - [ 0.0009909300000000, -0.0003644000000000, 0.0021035100000000 ] - [ -0.0016464500000000, -0.0002479100000000, -0.0009758000000000 ] - [ 0.0003876900000000, 0.0007385800000000, 0.0017723700000000 ] - [ -0.0000947800000000, -0.0025732100000000, -0.0037465600000000 ] - [ -0.0005236700000000, 0.0000403800000000, 0.0034941200000000 ] - [ 0.0014791400000000, -0.0010527200000000, -0.0038672800000000 ] - [ -0.0085914800000000, -0.0073463200000000, 0.0047321100000000 ] - [ 0.0021364400000000, 0.0006510800000000, -0.0027654800000000 ] - [ 0.0071355000000000, -0.0070941000000000, 0.0007131600000000 ] - [ -0.0010609400000000, 0.0011666200000000, -0.0022136400000000 ] - [ 0.0060365300000000, 0.0044946200000000, 0.0015093800000000 ] - [ -0.0038347900000000, -0.0005057800000000, -0.0077984300000000 ] - [ -0.0038028300000000, 0.0034895200000000, 0.0105177400000000 ] - [ 0.0012249400000000, -0.0000610800000000, -0.0041976200000000 ]- atom: 1 displacement: [ 0.0029993285232929, 0.0000000000000000, -0.0095396031578552 ] forces: - [ -0.1159759100000000, 0.1835352100000000, 0.3405520000000000 ] - [ 0.0035462000000000, -0.0014121700000000, -0.0111966500000000 ] - [ -0.0034695700000000, 0.0005824200000000, -0.0017707900000000 ] - [ 0.0015066200000000, 0.0005646600000000, -0.0011299700000000 ] - [ 0.0038364300000000, 0.0009878700000000, 0.0031348200000000 ] - [ -0.0005147100000000, -0.0005751600000000, -0.0027681100000000 ] - [ 0.0065301200000000, 0.0022034000000000, -0.0349210300000000 ] - [ 0.0151023600000000, 0.0040038600000000, -0.0328879800000000 ] - [ -0.0016631300000000, -0.0232566100000000, -0.0069473600000000 ] - [ 0.0014855400000000, 0.0042272600000000, -0.0028032600000000 ] - [ -0.0015323900000000, 0.0014883700000000, 0.0019311500000000 ] - [ 0.0006157300000000, 0.0004143600000000, -0.0010976900000000 ] - [ 0.0025789700000000, -0.0002945000000000, 0.0003989200000000 ] - [ -0.0006753800000000, -0.0000745000000000, -0.0010211500000000 ] - [ 0.0048478600000000, -0.0260037300000000, -0.0057101700000000 ] - [ -0.0001476500000000, 0.0022682400000000, -0.0029491600000000 ] - [ -0.0165162100000000, -0.0053886500000000, -0.0127001900000000 ] - [ 0.0041628200000000, 0.0003661300000000, -0.0022235900000000 ] - [ 0.0012515800000000, 0.0002053100000000, 0.0028976800000000 ] - [ -0.0016846200000000, 0.0001673400000000, -0.0028659900000000 ] - [ 0.0011414200000000, 0.0003247600000000, 0.0004688000000000 ] - [ -0.0014308500000000, 0.0013412900000000, 0.0001119200000000 ] - [ 0.0210526200000000, -0.0043262700000000, 0.0040176000000000 ] - [ -0.0017665200000000, 0.0017294700000000, -0.0053577300000000 ] - [ 0.0003232300000000, 0.0003056600000000, 0.0013706500000000 ] - [ -0.0001552300000000, -0.0005331200000000, -0.0010168300000000 ] - [ 0.0004519300000000, 0.0000966100000000, -0.0009959500000000 ] - [ -0.0004171300000000, -0.0007962300000000, -0.0003230400000000 ] - [ -0.0005730700000000, 0.0001155900000000, 0.0025344000000000 ] - [ 0.0004238400000000, -0.0012104200000000, -0.0024770100000000 ] - [ -0.0000391900000000, -0.0004896700000000, 0.0003870600000000 ] - [ 0.0000062700000000, -0.0001881400000000, 0.0004052800000000 ] - [ 0.0012921800000000, 0.0018264700000000, 0.0004702600000000 ] - [ -0.0018300600000000, -0.0008503300000000, -0.0010170900000000 ] - [ 0.0012239300000000, 0.0029773400000000, 0.0015240100000000 ] - [ 0.0000970400000000, -0.0008555800000000, -0.0021010200000000 ] - [ -0.0022944400000000, 0.0016342500000000, 0.0015672800000000 ] - [ 0.0014716900000000, -0.0010104900000000, -0.0018075700000000 ] - [ 0.0000973600000000, -0.0007801500000000, 0.0012941500000000 ] - [ -0.0004732700000000, -0.0007135000000000, -0.0008815700000000 ] - [ 0.0017491100000000, -0.0012714500000000, -0.0002441200000000 ] - [ -0.0011610400000000, -0.0008850000000000, -0.0015307100000000 ] - [ -0.0006980900000000, -0.0020971500000000, 0.0036962300000000 ] - [ -0.0000339400000000, -0.0004619200000000, -0.0021913900000000 ] - [ -0.0004266900000000, -0.0007177200000000, 0.0009211100000000 ] - [ 0.0003359100000000, -0.0009785900000000, -0.0017110300000000 ] - [ 0.0003938300000000, -0.0011708600000000, 0.0025364100000000 ] - [ 0.0000435300000000, 0.0004364000000000, -0.0018901700000000 ] - [ 0.0013489200000000, -0.0011876500000000, -0.0048099600000000 ] - [ -0.0011380900000000, 0.0003258100000000, 0.0018013200000000 ] - [ -0.0029311500000000, -0.0033990700000000, -0.0008654300000000 ] - [ 0.0010587000000000, 0.0014510300000000, 0.0027999500000000 ] - [ -0.0011192500000000, 0.0008872400000000, -0.0001654600000000 ] - [ 0.0003851600000000, -0.0005930300000000, 0.0005384300000000 ] - [ 0.0009217800000000, 0.0012593800000000, -0.0012144100000000 ] - [ -0.0002049500000000, 0.0001437700000000, 0.0008302600000000 ] - [ 0.0890049200000000, -0.0636941300000000, -0.1248068100000000 ] - [ -0.0004096000000000, -0.0091844500000000, 0.0179386600000000 ] - [ -0.0010439300000000, -0.0610081000000000, -0.1286143800000000 ] - [ -0.0097772300000000, -0.0074542200000000, 0.0153200300000000 ] - [ 0.0020421000000000, -0.0015568900000000, -0.0065271000000000 ] - [ 0.0001748600000000, -0.0000367300000000, 0.0025386100000000 ] - [ -0.0036294000000000, -0.0002490600000000, -0.0013918700000000 ] - [ 0.0027500300000000, -0.0008506500000000, 0.0032694400000000 ] - [ -0.0010404700000000, -0.0007848900000000, -0.0008965500000000 ] - [ 0.0004420800000000, 0.0013970500000000, 0.0020358700000000 ] - [ -0.0014295600000000, 0.0005648300000000, -0.0010072100000000 ] - [ 0.0012064300000000, 0.0004567000000000, 0.0020608900000000 ] - [ 0.0000533800000000, -0.0009387100000000, -0.0028770600000000 ] - [ 0.0005337300000000, 0.0023668500000000, 0.0026703900000000 ] - [ 0.0009624700000000, 0.0001501600000000, -0.0045801600000000 ] - [ -0.0010374300000000, 0.0012664400000000, 0.0027693600000000 ] - [ 0.0086014000000000, 0.0071575000000000, -0.0047481300000000 ] - [ -0.0021253600000000, -0.0008130600000000, 0.0027706500000000 ] - [ -0.0071547800000000, 0.0072843900000000, -0.0007029900000000 ] - [ 0.0010757700000000, -0.0010067200000000, 0.0022071900000000 ] - [ -0.0060279000000000, -0.0046517100000000, -0.0015399200000000 ] - [ 0.0038256700000000, 0.0003199200000000, 0.0078269600000000 ] - [ 0.0038362300000000, -0.0033254700000000, -0.0104916900000000 ] - [ -0.0012435300000000, 0.0002430800000000, 0.0041797000000000 ]- atom: 9 displacement: [ 0.0099999771553767, 0.0000000000000000, 0.0000213750308731 ] forces: - [ -0.0063528000000000, -0.0008982400000000, -0.0002869100000000 ] - [ 0.0002460400000000, 0.0000275700000000, -0.0014371200000000 ] - [ 0.0009427600000000, -0.0028734800000000, 0.0018650100000000 ] - [ 0.0005945500000000, 0.0002646900000000, -0.0004847900000000 ] - [ 0.0016016400000000, -0.0026255800000000, -0.0022232500000000 ] - [ -0.0002160800000000, -0.0000221800000000, 0.0006138000000000 ] - [ -0.0004439200000000, 0.0000220600000000, 0.0000326300000000 ] - [ -0.0031325700000000, 0.0118122800000000, -0.0059063000000000 ] - [ -0.1302541400000000, -0.1423163800000000, -0.0123284800000000 ] - [ -0.0009088500000000, -0.0001823300000000, -0.0007839600000000 ] - [ 0.0160557900000000, -0.0060708400000000, -0.0020273800000000 ] - [ 0.0002915200000000, 0.0001401300000000, 0.0005611800000000 ] - [ 0.0015785200000000, 0.0006351200000000, -0.0007711500000000 ] - [ -0.0001375400000000, 0.0000258100000000, 0.0008372900000000 ] - [ -0.0017886000000000, 0.0014141500000000, -0.0003115200000000 ] - [ -0.0017949100000000, 0.0025602300000000, -0.0010847400000000 ] - [ -0.0007105100000000, 0.0007148900000000, 0.0008278400000000 ] - [ 0.0018257500000000, 0.0004325300000000, -0.0014079500000000 ] - [ 0.0031820700000000, 0.0009707800000000, 0.0016631200000000 ] - [ 0.0010328600000000, -0.0001014400000000, 0.0011094900000000 ] - [ 0.0046563800000000, -0.0015120900000000, 0.0012135900000000 ] - [ 0.0008392400000000, 0.0005937300000000, 0.0021710000000000 ] - [ 0.0196390900000000, 0.0213728000000000, 0.0117078100000000 ] - [ 0.0006636500000000, 0.0005332000000000, -0.0004310900000000 ] - [ 0.0023574500000000, -0.0004467000000000, -0.0005783300000000 ] - [ 0.0009367300000000, 0.0007645700000000, 0.0022340800000000 ] - [ 0.0000742600000000, -0.0025226100000000, -0.0012979600000000 ] - [ -0.0012938600000000, -0.0002601000000000, -0.0005273900000000 ] - [ -0.0014299200000000, -0.0032058300000000, 0.0019297600000000 ] - [ 0.0001429600000000, -0.0009208200000000, -0.0015197200000000 ] - [ 0.0005449300000000, -0.0003748700000000, 0.0007021100000000 ] - [ 0.0026087700000000, 0.0005723400000000, 0.0007386400000000 ] - [ 0.0038385200000000, 0.0037884700000000, 0.0003057700000000 ] - [ 0.0002979500000000, 0.0013235900000000, 0.0003783100000000 ] - [ -0.0007131300000000, 0.0021724400000000, -0.0002171200000000 ] - [ 0.0001840500000000, 0.0008222600000000, -0.0001170700000000 ] - [ -0.0011085200000000, -0.0024629100000000, 0.0031074700000000 ] - [ 0.0045601300000000, -0.0005750700000000, -0.0036269700000000 ] - [ 0.0028023400000000, -0.0027394700000000, 0.0002432700000000 ] - [ 0.0027992000000000, -0.0024662100000000, 0.0010131100000000 ] - [ 0.0013105400000000, -0.0006298200000000, -0.0014159400000000 ] - [ 0.0049854200000000, 0.0038686900000000, 0.0086509000000000 ] - [ -0.0054329500000000, 0.0022675100000000, -0.0079709200000000 ] - [ -0.0027032000000000, -0.0016179600000000, -0.0014605300000000 ] - [ -0.0070427000000000, 0.0044393200000000, 0.0007796200000000 ] - [ -0.0010340000000000, 0.0004271800000000, -0.0011895900000000 ] - [ 0.0089175000000000, 0.0088306800000000, -0.0037556200000000 ] - [ 0.0000081600000000, 0.0005504400000000, 0.0003556700000000 ] - [ 0.0011844000000000, -0.0012496400000000, -0.0001244100000000 ] - [ 0.0002554600000000, -0.0005697000000000, 0.0003269800000000 ] - [ -0.0000434400000000, 0.0012396100000000, 0.0023551300000000 ] - [ 0.0045896300000000, 0.0015324900000000, 0.0010591600000000 ] - [ -0.0050303700000000, 0.0013161100000000, -0.0002280700000000 ] - [ -0.0003600500000000, 0.0000465600000000, -0.0005113900000000 ] - [ -0.0003472900000000, 0.0000396200000000, -0.0004147700000000 ] - [ -0.0007429300000000, 0.0000301600000000, 0.0000181200000000 ] - [ 0.0615912000000000, 0.0710025500000000, 0.0159688300000000 ] - [ 0.0000297900000000, 0.0006081400000000, 0.0019580400000000 ] - [ 0.0015753800000000, -0.0022792900000000, -0.0002641200000000 ] - [ -0.0031606600000000, -0.0039402400000000, 0.0063085900000000 ] - [ -0.0075157100000000, 0.0104886700000000, -0.0023357500000000 ] - [ -0.0011998400000000, 0.0002741200000000, -0.0014448400000000 ] - [ -0.0035304200000000, -0.0003098700000000, 0.0002494700000000 ] - [ -0.0002953900000000, 0.0006429900000000, -0.0034745100000000 ] - [ -0.0075754700000000, -0.0022734300000000, -0.0009373300000000 ] - [ -0.0002880400000000, -0.0010302800000000, -0.0009514500000000 ] - [ -0.0028399100000000, 0.0019541800000000, 0.0012862800000000 ] - [ -0.0071118300000000, 0.0009674400000000, -0.0034140200000000 ] - [ 0.0058705000000000, 0.0031253600000000, 0.0008097500000000 ] - [ 0.0009902400000000, -0.0001830400000000, 0.0005996000000000 ] - [ 0.0093457400000000, 0.0038458900000000, -0.0027718200000000 ] - [ -0.0001201400000000, 0.0040317700000000, 0.0044801000000000 ] - [ 0.0435072800000000, 0.0269998600000000, -0.0037159200000000 ] - [ 0.0010797500000000, 0.0003661800000000, 0.0013208300000000 ] - [ 0.0002537600000000, -0.0025737600000000, 0.0046247200000000 ] - [ 0.0047717500000000, -0.0033725400000000, -0.0026698500000000 ] - [ -0.0079835100000000, -0.0066746900000000, 0.0021767100000000 ] - [ -0.0006796000000000, -0.0009955100000000, -0.0010864600000000 ] - [ -0.0039711400000000, 0.0008948700000000, -0.0095586900000000 ] - [ -0.0052697400000000, -0.0004771300000000, 0.0004814300000000 ]- atom: 9 displacement: [ -0.0099999771553767, 0.0000000000000000, -0.0000213750308731 ] forces: - [ 0.0064721600000000, 0.0009211200000000, 0.0006955500000000 ] - [ -0.0001422200000000, 0.0001975600000000, 0.0020380900000000 ] - [ -0.0010369800000000, 0.0031149400000000, -0.0024607200000000 ] - [ -0.0007089900000000, -0.0000432600000000, -0.0000902200000000 ] - [ -0.0017115400000000, 0.0024262200000000, 0.0016558700000000 ] - [ 0.0001078300000000, -0.0002023600000000, -0.0011922400000000 ] - [ 0.0005652600000000, -0.0002422400000000, 0.0005254800000000 ] - [ 0.0030978400000000, -0.0121685100000000, 0.0065865100000000 ] - [ 0.1318407400000000, 0.1439299100000000, 0.0115278100000000 ] - [ 0.0004366200000000, 0.0013590300000000, 0.0007125400000000 ] - [ -0.0158130600000000, 0.0073275200000000, 0.0021434900000000 ] - [ 0.0001870800000000, 0.0010303100000000, -0.0004833300000000 ] - [ -0.0011001600000000, -0.0018051800000000, 0.0008541900000000 ] - [ 0.0006181100000000, -0.0012014900000000, -0.0007657300000000 ] - [ 0.0013405100000000, -0.0026347800000000, 0.0002186800000000 ] - [ 0.0013293900000000, -0.0037624600000000, 0.0010240600000000 ] - [ 0.0012848900000000, -0.0013818500000000, -0.0013558500000000 ] - [ -0.0012627800000000, -0.0010951100000000, 0.0008998500000000 ] - [ -0.0037879400000000, -0.0016321100000000, -0.0011538400000000 ] - [ -0.0016370700000000, -0.0005596200000000, -0.0006115200000000 ] - [ -0.0052791600000000, 0.0021948500000000, -0.0007236000000000 ] - [ -0.0014446700000000, 0.0000709400000000, -0.0016656600000000 ] - [ -0.0188677800000000, -0.0204711800000000, -0.0120758400000000 ] - [ -0.0000702400000000, 0.0001330600000000, -0.0000812700000000 ] - [ -0.0022574800000000, 0.0006703400000000, 0.0011732200000000 ] - [ -0.0008260900000000, -0.0005485800000000, -0.0016685900000000 ] - [ -0.0001846000000000, 0.0027317800000000, 0.0007056900000000 ] - [ 0.0011820200000000, 0.0004825000000000, -0.0000525300000000 ] - [ 0.0013122200000000, 0.0029772500000000, -0.0025008900000000 ] - [ -0.0002631400000000, 0.0006961000000000, 0.0009345000000000 ] - [ -0.0004329900000000, 0.0001509200000000, -0.0001161700000000 ] - [ -0.0025060500000000, -0.0007999000000000, -0.0001642700000000 ] - [ -0.0043272500000000, -0.0026358300000000, -0.0003845400000000 ] - [ -0.0007776200000000, -0.0001675700000000, -0.0004543400000000 ] - [ 0.0011767500000000, -0.0010153400000000, 0.0002927100000000 ] - [ 0.0002873900000000, 0.0003414000000000, 0.0001884300000000 ] - [ 0.0015635200000000, 0.0013058100000000, -0.0030422900000000 ] - [ -0.0040775900000000, -0.0005823800000000, 0.0036791000000000 ] - [ -0.0032882500000000, 0.0015785300000000, -0.0003075200000000 ] - [ -0.0032872600000000, 0.0013149100000000, -0.0010984800000000 ] - [ -0.0007026900000000, -0.0000338100000000, 0.0009283300000000 ] - [ -0.0044087700000000, -0.0045650100000000, -0.0092491400000000 ] - [ 0.0049045800000000, -0.0028979200000000, 0.0085039200000000 ] - [ 0.0020969000000000, 0.0009717600000000, 0.0019804400000000 ] - [ 0.0064907300000000, -0.0037820000000000, -0.0002810100000000 ] - [ 0.0004352000000000, 0.0002323500000000, 0.0016988400000000 ] - [ -0.0083911700000000, -0.0082580800000000, 0.0032965900000000 ] - [ 0.0006019000000000, 0.0001089700000000, -0.0008597000000000 ] - [ -0.0012035400000000, 0.0006520000000000, 0.0001195600000000 ] - [ -0.0002594800000000, -0.0000522500000000, -0.0003303500000000 ] - [ 0.0000245000000000, -0.0006277600000000, -0.0023630300000000 ] - [ -0.0046111500000000, -0.0009234000000000, -0.0011313500000000 ] - [ 0.0050202300000000, -0.0019387300000000, 0.0002252800000000 ] - [ 0.0003629500000000, -0.0006717100000000, 0.0005153400000000 ] - [ 0.0003520300000000, 0.0005850700000000, 0.0004146900000000 ] - [ 0.0007471700000000, 0.0005980400000000, -0.0000134800000000 ] - [ -0.0623045600000000, -0.0695197800000000, -0.0145430100000000 ] - [ -0.0004396400000000, -0.0008099500000000, -0.0008516800000000 ] - [ -0.0019857800000000, 0.0025232400000000, 0.0014883400000000 ] - [ 0.0028122000000000, 0.0041649500000000, -0.0052841500000000 ] - [ 0.0079434200000000, -0.0107880100000000, 0.0012619300000000 ] - [ 0.0016194600000000, -0.0004577300000000, 0.0003355800000000 ] - [ 0.0039541900000000, 0.0004949400000000, -0.0013619500000000 ] - [ 0.0007059100000000, -0.0004536000000000, 0.0023764800000000 ] - [ 0.0071954800000000, 0.0021132500000000, 0.0020494700000000 ] - [ -0.0001388600000000, 0.0008619900000000, 0.0020604500000000 ] - [ 0.0024250600000000, -0.0017745700000000, -0.0002085600000000 ] - [ 0.0067308900000000, -0.0007930400000000, 0.0045520100000000 ] - [ -0.0054513500000000, -0.0033027800000000, -0.0019245500000000 ] - [ -0.0005653700000000, 0.0000074500000000, -0.0016983600000000 ] - [ -0.0089322900000000, -0.0037004500000000, 0.0016965600000000 ] - [ 0.0005658500000000, -0.0038513900000000, -0.0055628500000000 ] - [ -0.0451042900000000, -0.0291932100000000, 0.0040538100000000 ] - [ -0.0010911400000000, -0.0005839100000000, -0.0013362600000000 ] - [ -0.0002888500000000, 0.0028104100000000, -0.0046630000000000 ] - [ -0.0048167600000000, 0.0036180200000000, 0.0026913200000000 ] - [ 0.0080096900000000, 0.0064547500000000, -0.0021672100000000 ] - [ 0.0006893900000000, 0.0007857600000000, 0.0010979500000000 ] - [ 0.0040095100000000, -0.0006816500000000, 0.0095421300000000 ] - [ 0.0052870200000000, 0.0006725200000000, -0.0004657300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019555100000000, 0.0236926800000000, 0.0247025000000000 ] - [ 0.0012674800000000, -0.0005205800000000, -0.0031533100000000 ] - [ -0.0026571500000000, -0.0002195800000000, -0.0001900500000000 ] - [ 0.0001267700000000, 0.0001976000000000, -0.0004328400000000 ] - [ -0.0004156000000000, -0.0013898200000000, -0.0007298300000000 ] - [ -0.0006222200000000, -0.0000367700000000, -0.0010246000000000 ] - [ -0.0008271900000000, -0.0004997500000000, 0.0030122200000000 ] - [ 0.0142497300000000, 0.0327885400000000, -0.0221047400000000 ] - [ -0.1457919900000000, -0.3500119700000000, -0.0429493700000000 ] - [ -0.0009797200000000, -0.0015893700000000, -0.0003586700000000 ] - [ 0.0069487500000000, -0.0104352000000000, -0.0005364400000000 ] - [ 0.0006563500000000, -0.0008369700000000, 0.0002003600000000 ] - [ 0.0014308300000000, 0.0014814400000000, -0.0006274700000000 ] - [ 0.0008230300000000, 0.0024822100000000, 0.0003919800000000 ] - [ -0.0033807200000000, 0.0070141100000000, 0.0015994200000000 ] - [ -0.0022321300000000, 0.0070214300000000, -0.0023209300000000 ] - [ 0.0025023900000000, 0.0010506200000000, 0.0033911800000000 ] - [ 0.0050535000000000, 0.0006661400000000, -0.0013025900000000 ] - [ 0.0017198200000000, 0.0008111700000000, 0.0012803000000000 ] - [ 0.0000064700000000, 0.0000312000000000, 0.0002795300000000 ] - [ 0.0018034700000000, -0.0011632600000000, 0.0005981700000000 ] - [ 0.0004331400000000, 0.0000105000000000, 0.0013532600000000 ] - [ 0.0158410900000000, 0.0075860400000000, 0.0077728600000000 ] - [ 0.0010190700000000, -0.0003368300000000, 0.0000628000000000 ] - [ 0.0013031600000000, -0.0004104300000000, -0.0005953000000000 ] - [ 0.0008126300000000, 0.0008244700000000, 0.0020515700000000 ] - [ -0.0026589800000000, 0.0011395700000000, 0.0013750900000000 ] - [ -0.0006879600000000, 0.0005458200000000, -0.0020248600000000 ] - [ -0.0033953100000000, 0.0029206000000000, -0.0036707500000000 ] - [ -0.0004337800000000, -0.0000323500000000, 0.0000166000000000 ] - [ 0.0001836300000000, -0.0002156200000000, 0.0002188800000000 ] - [ 0.0018842900000000, 0.0002557600000000, 0.0006792100000000 ] - [ 0.0029911400000000, 0.0040986200000000, 0.0004204900000000 ] - [ 0.0005333400000000, 0.0020212000000000, 0.0002123400000000 ] - [ -0.0013730000000000, 0.0058316900000000, 0.0000171000000000 ] - [ -0.0000270600000000, 0.0020375600000000, 0.0000138100000000 ] - [ -0.0016784700000000, -0.0051121400000000, 0.0002695900000000 ] - [ 0.0002012100000000, -0.0034044100000000, -0.0003702600000000 ] - [ 0.0016752900000000, -0.0030118700000000, 0.0000420300000000 ] - [ 0.0019409600000000, -0.0030097100000000, 0.0006362100000000 ] - [ 0.0011527300000000, -0.0006718700000000, -0.0009897500000000 ] - [ 0.0060929100000000, 0.0017969900000000, 0.0088198900000000 ] - [ -0.0000702200000000, 0.0034434100000000, -0.0115170900000000 ] - [ -0.0015437500000000, -0.0000344800000000, 0.0035102400000000 ] - [ -0.0031852700000000, 0.0142916100000000, 0.0031758300000000 ] - [ -0.0006382600000000, 0.0011963100000000, -0.0006700700000000 ] - [ 0.0086240600000000, 0.0096260100000000, -0.0039890400000000 ] - [ 0.0003831100000000, 0.0009130200000000, 0.0007120400000000 ] - [ 0.0017007900000000, -0.0043981900000000, 0.0003128900000000 ] - [ 0.0003630600000000, -0.0010383600000000, 0.0004086100000000 ] - [ 0.0007883600000000, 0.0024886200000000, 0.0003313400000000 ] - [ 0.0019630100000000, 0.0058834700000000, 0.0009958700000000 ] - [ -0.0003863200000000, 0.0018114200000000, 0.0002229500000000 ] - [ -0.0001013400000000, 0.0002834700000000, -0.0002190600000000 ] - [ -0.0000654100000000, -0.0009163400000000, 0.0001584300000000 ] - [ -0.0003233400000000, -0.0006646500000000, -0.0002005500000000 ] - [ 0.0810155300000000, 0.2378954000000000, 0.0427110900000000 ] - [ -0.0011616700000000, 0.0034458600000000, 0.0008090300000000 ] - [ -0.0000639400000000, -0.0085750900000000, -0.0128353700000000 ] - [ -0.0102367800000000, -0.0085060200000000, 0.0144972000000000 ] - [ 0.0000933300000000, 0.0075091400000000, -0.0028653800000000 ] - [ -0.0004744600000000, 0.0015165800000000, -0.0001669700000000 ] - [ -0.0012856000000000, -0.0016730600000000, -0.0008549000000000 ] - [ 0.0011376700000000, -0.0028020600000000, 0.0004923700000000 ] - [ -0.0065570700000000, -0.0024740100000000, -0.0009982800000000 ] - [ -0.0004452200000000, -0.0018408700000000, -0.0004792300000000 ] - [ -0.0014593200000000, 0.0023762500000000, 0.0014761900000000 ] - [ -0.0064112700000000, 0.0019725800000000, -0.0028483800000000 ] - [ 0.0090040500000000, -0.0096431900000000, 0.0008108200000000 ] - [ 0.0003758800000000, -0.0024078300000000, 0.0002015400000000 ] - [ 0.0064438600000000, 0.0035951300000000, 0.0076689600000000 ] - [ 0.0035392600000000, 0.0028422200000000, -0.0034610200000000 ] - [ 0.0253852500000000, 0.0341718500000000, -0.0035096900000000 ] - [ 0.0001640000000000, 0.0013429800000000, -0.0006470600000000 ] - [ 0.0000774500000000, -0.0057227300000000, 0.0046182600000000 ] - [ 0.0022319800000000, -0.0074802700000000, -0.0064080300000000 ] - [ -0.0059198900000000, -0.0066093900000000, 0.0002443200000000 ] - [ -0.0008281600000000, -0.0013269000000000, -0.0014731600000000 ] - [ -0.0031318100000000, 0.0033905600000000, -0.0067541300000000 ] - [ -0.0025379400000000, 0.0027200300000000, 0.0005037700000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020188000000000, -0.0232361900000000, -0.0238694400000000 ] - [ -0.0011675300000000, 0.0007381100000000, 0.0037128500000000 ] - [ 0.0025631600000000, 0.0004321300000000, -0.0003867400000000 ] - [ -0.0002232000000000, 0.0000276900000000, -0.0001438200000000 ] - [ 0.0003174900000000, 0.0011535300000000, 0.0001489000000000 ] - [ 0.0005263400000000, -0.0002022200000000, 0.0004453200000000 ] - [ 0.0009190500000000, 0.0002634900000000, -0.0024193200000000 ] - [ -0.0140030500000000, -0.0325652900000000, 0.0223783500000000 ] - [ 0.1403725800000000, 0.3383065900000000, 0.0390111700000000 ] - [ 0.0005144600000000, 0.0027874300000000, 0.0002858100000000 ] - [ -0.0064083200000000, 0.0117019600000000, 0.0005999400000000 ] - [ -0.0001887000000000, 0.0020385400000000, -0.0001203500000000 ] - [ -0.0009690000000000, -0.0026884200000000, 0.0007062400000000 ] - [ -0.0003615100000000, -0.0036869400000000, -0.0003228400000000 ] - [ 0.0029087000000000, -0.0081964300000000, -0.0016633500000000 ] - [ 0.0017630700000000, -0.0081890500000000, 0.0022220900000000 ] - [ -0.0019279600000000, -0.0016962000000000, -0.0039129500000000 ] - [ -0.0044656000000000, -0.0013134400000000, 0.0007655700000000 ] - [ -0.0022798300000000, -0.0014589500000000, -0.0007453600000000 ] - [ -0.0005630900000000, -0.0006785700000000, 0.0002576600000000 ] - [ -0.0023570000000000, 0.0017942900000000, -0.0000621800000000 ] - [ -0.0009890200000000, 0.0006250700000000, -0.0008222600000000 ] - [ -0.0152266700000000, -0.0069953600000000, -0.0082720200000000 ] - [ -0.0004619600000000, 0.0009709600000000, -0.0005939700000000 ] - [ -0.0012161300000000, 0.0006477400000000, 0.0011781200000000 ] - [ -0.0007205900000000, -0.0005957100000000, -0.0014775900000000 ] - [ 0.0025755100000000, -0.0008943400000000, -0.0019594400000000 ] - [ 0.0005981300000000, -0.0003102400000000, 0.0014451500000000 ] - [ 0.0033222500000000, -0.0031410800000000, 0.0031164500000000 ] - [ 0.0003357200000000, -0.0001902700000000, -0.0005880000000000 ] - [ -0.0000907700000000, -0.0000118600000000, 0.0003572700000000 ] - [ -0.0017960800000000, -0.0004809000000000, -0.0001048200000000 ] - [ -0.0034721800000000, -0.0029110100000000, -0.0004977500000000 ] - [ -0.0010026600000000, -0.0008238300000000, -0.0002888100000000 ] - [ 0.0018576900000000, -0.0046356800000000, 0.0000661000000000 ] - [ 0.0004957700000000, -0.0008356300000000, 0.0000613800000000 ] - [ 0.0021328700000000, 0.0039123100000000, -0.0002287400000000 ] - [ 0.0002360500000000, 0.0021998900000000, 0.0004653900000000 ] - [ -0.0021484800000000, 0.0018153000000000, -0.0001195100000000 ] - [ -0.0024148400000000, 0.0018174100000000, -0.0007101800000000 ] - [ -0.0006034300000000, 0.0000372200000000, 0.0004573700000000 ] - [ -0.0055550200000000, -0.0024118600000000, -0.0094057600000000 ] - [ -0.0004690100000000, -0.0040458200000000, 0.0121132500000000 ] - [ 0.0009930600000000, -0.0005795100000000, -0.0029624300000000 ] - [ 0.0026394100000000, -0.0138124700000000, -0.0026687500000000 ] - [ 0.0000869300000000, -0.0005532400000000, 0.0012124400000000 ] - [ -0.0081123600000000, -0.0090592300000000, 0.0034795300000000 ] - [ 0.0001711900000000, -0.0002700200000000, -0.0012523400000000 ] - [ -0.0016915700000000, 0.0037694200000000, -0.0003147700000000 ] - [ -0.0003620100000000, 0.0004051800000000, -0.0004069600000000 ] - [ -0.0007985300000000, -0.0018533600000000, -0.0003165700000000 ] - [ -0.0019657300000000, -0.0052496800000000, -0.0010116700000000 ] - [ 0.0004084500000000, -0.0024478700000000, -0.0002217200000000 ] - [ 0.0001022900000000, -0.0009186900000000, 0.0002204000000000 ] - [ 0.0000648500000000, 0.0015438400000000, -0.0001578300000000 ] - [ 0.0003232400000000, 0.0012953200000000, 0.0002025200000000 ] - [ -0.0749012200000000, -0.2244420400000000, -0.0381080400000000 ] - [ 0.0007134200000000, -0.0036348100000000, 0.0002800900000000 ] - [ -0.0003837200000000, 0.0087771300000000, 0.0139074400000000 ] - [ 0.0097599700000000, 0.0087110200000000, -0.0133646500000000 ] - [ 0.0003273500000000, -0.0076730800000000, 0.0017788500000000 ] - [ 0.0009158800000000, -0.0017164600000000, -0.0009262900000000 ] - [ 0.0017311900000000, 0.0018859300000000, -0.0002347700000000 ] - [ -0.0006885200000000, 0.0030297900000000, -0.0015849300000000 ] - [ 0.0061555300000000, 0.0022631300000000, 0.0020977400000000 ] - [ 0.0000081900000000, 0.0016326500000000, 0.0015750900000000 ] - [ 0.0010252900000000, -0.0021839200000000, -0.0003837000000000 ] - [ 0.0059880500000000, -0.0017824800000000, 0.0039471900000000 ] - [ -0.0086237400000000, 0.0094070500000000, -0.0019218300000000 ] - [ 0.0000585900000000, 0.0021943000000000, -0.0012968500000000 ] - [ -0.0060201700000000, -0.0034475900000000, -0.0087168600000000 ] - [ -0.0030754300000000, -0.0026735000000000, 0.0023473500000000 ] - [ -0.0271823900000000, -0.0355863600000000, 0.0038185700000000 ] - [ -0.0001679800000000, -0.0015267200000000, 0.0006330400000000 ] - [ -0.0000762200000000, 0.0058933800000000, -0.0046477200000000 ] - [ -0.0022334200000000, 0.0076362900000000, 0.0064522900000000 ] - [ 0.0059198600000000, 0.0064564900000000, -0.0002575200000000 ] - [ 0.0008267200000000, 0.0011570300000000, 0.0014675000000000 ] - [ 0.0031426900000000, -0.0031964400000000, 0.0067649400000000 ] - [ 0.0025448500000000, -0.0025249000000000, -0.0005079600000000 ]- atom: 9 displacement: [ -0.0029993285232929, 0.0000000000000000, 0.0095396031578552 ] forces: - [ 0.0013046100000000, 0.0175358700000000, 0.0071573000000000 ] - [ -0.0011198000000000, 0.0003261800000000, 0.0032317600000000 ] - [ 0.0012371900000000, 0.0007116900000000, -0.0023248100000000 ] - [ -0.0003444600000000, -0.0004208300000000, 0.0008709000000000 ] - [ -0.0010531700000000, 0.0006581200000000, -0.0002312700000000 ] - [ 0.0007537900000000, -0.0003850200000000, 0.0007400800000000 ] - [ -0.0004696100000000, -0.0006782200000000, 0.0030544100000000 ] - [ -0.0054327700000000, -0.0233484800000000, 0.0058116000000000 ] - [ 0.0282250500000000, 0.0050271800000000, -0.0622745700000000 ] - [ -0.0007599600000000, 0.0004793200000000, 0.0017263200000000 ] - [ -0.0065384300000000, 0.0031161500000000, -0.0019780100000000 ] - [ 0.0007203100000000, 0.0005364200000000, 0.0014372100000000 ] - [ -0.0009399300000000, -0.0015622700000000, 0.0006690700000000 ] - [ 0.0011156400000000, -0.0004009400000000, -0.0002769500000000 ] - [ -0.0007785700000000, 0.0010022900000000, 0.0014240100000000 ] - [ -0.0000265800000000, -0.0030669500000000, 0.0016629000000000 ] - [ 0.0018550500000000, -0.0000245700000000, 0.0015080000000000 ] - [ -0.0023939300000000, -0.0009007400000000, -0.0005591600000000 ] - [ -0.0007431900000000, -0.0002451300000000, -0.0002349500000000 ] - [ -0.0003778500000000, -0.0006499900000000, 0.0006873900000000 ] - [ -0.0017210900000000, 0.0009708900000000, -0.0013235600000000 ] - [ 0.0003361000000000, 0.0004199800000000, 0.0012349800000000 ] - [ 0.0009111100000000, 0.0002230700000000, -0.0073476600000000 ] - [ -0.0000424000000000, 0.0001000600000000, 0.0011717100000000 ] - [ -0.0005319600000000, 0.0000636600000000, 0.0000802000000000 ] - [ 0.0002075800000000, 0.0002638500000000, 0.0008118100000000 ] - [ -0.0006851300000000, 0.0023480000000000, -0.0016484800000000 ] - [ 0.0002310100000000, -0.0009195700000000, 0.0018901800000000 ] - [ 0.0019458600000000, -0.0023121400000000, -0.0019991700000000 ] - [ -0.0010638000000000, 0.0010350700000000, 0.0016260000000000 ] - [ 0.0001317100000000, -0.0004089500000000, 0.0010805800000000 ] - [ -0.0001433600000000, 0.0002193300000000, -0.0009988100000000 ] - [ -0.0011375700000000, 0.0000275400000000, -0.0007625800000000 ] - [ -0.0000069300000000, 0.0005679900000000, 0.0004890400000000 ] - [ 0.0002861000000000, 0.0000931200000000, -0.0014067900000000 ] - [ 0.0001122500000000, 0.0005048500000000, 0.0009928900000000 ] - [ 0.0035815800000000, 0.0002527900000000, 0.0029474900000000 ] - [ -0.0045240000000000, -0.0009473500000000, 0.0022251800000000 ] - [ -0.0001484200000000, -0.0005491500000000, 0.0000419600000000 ] - [ -0.0008903200000000, -0.0000653800000000, -0.0001920300000000 ] - [ -0.0003724000000000, 0.0000020800000000, 0.0013062000000000 ] - [ 0.0030125000000000, 0.0016758800000000, -0.0028411200000000 ] - [ -0.0028631500000000, -0.0084863700000000, 0.0080088700000000 ] - [ -0.0006950600000000, 0.0030187400000000, 0.0050621300000000 ] - [ 0.0017362900000000, 0.0001793400000000, -0.0026667500000000 ] - [ -0.0006234500000000, 0.0005680500000000, 0.0025472100000000 ] - [ -0.0030168300000000, -0.0024506000000000, 0.0002374400000000 ] - [ 0.0010243400000000, 0.0004642600000000, 0.0007553500000000 ] - [ -0.0003446500000000, -0.0002052900000000, 0.0015950700000000 ] - [ 0.0000081000000000, -0.0001864100000000, -0.0008971000000000 ] - [ 0.0017323700000000, -0.0001789000000000, -0.0021247000000000 ] - [ -0.0014443800000000, -0.0007364600000000, 0.0024669300000000 ] - [ 0.0013876700000000, -0.0005381800000000, 0.0013490200000000 ] - [ -0.0000577700000000, -0.0003416700000000, -0.0008654300000000 ] - [ -0.0002314500000000, 0.0004339100000000, -0.0000085100000000 ] - [ 0.0003643100000000, 0.0003558700000000, -0.0000264400000000 ] - [ 0.0000492000000000, 0.0238457000000000, 0.0395860400000000 ] - [ 0.0008930500000000, -0.0000633000000000, -0.0034758800000000 ] - [ -0.0011738700000000, -0.0017802100000000, -0.0067244900000000 ] - [ 0.0060631700000000, 0.0037381600000000, -0.0066865800000000 ] - [ 0.0022662500000000, -0.0045676900000000, 0.0030189200000000 ] - [ -0.0005514700000000, 0.0003284100000000, -0.0028907500000000 ] - [ 0.0012651900000000, 0.0007014000000000, -0.0015434800000000 ] - [ -0.0011908800000000, 0.0003381500000000, -0.0000696700000000 ] - [ 0.0026494800000000, 0.0002799300000000, 0.0027608000000000 ] - [ -0.0008475400000000, -0.0000101400000000, -0.0007822100000000 ] - [ 0.0002609000000000, 0.0002777200000000, -0.0001133100000000 ] - [ -0.0007585800000000, -0.0003019200000000, 0.0012293100000000 ] - [ -0.0010876400000000, -0.0007068100000000, 0.0043743000000000 ] - [ 0.0006534000000000, -0.0000267200000000, -0.0039311000000000 ] - [ -0.0056145100000000, 0.0041632100000000, -0.0055404300000000 ] - [ 0.0049392500000000, -0.0042103000000000, -0.0037076500000000 ] - [ -0.0207760700000000, -0.0162120800000000, 0.0152846500000000 ] - [ 0.0000114200000000, -0.0005613200000000, -0.0046286600000000 ] - [ 0.0030528400000000, 0.0022404500000000, -0.0025846700000000 ] - [ -0.0027332100000000, -0.0008721300000000, 0.0008325400000000 ] - [ 0.0015614700000000, 0.0002896800000000, 0.0020121300000000 ] - [ -0.0002113300000000, -0.0000058800000000, -0.0018059100000000 ] - [ -0.0025870700000000, -0.0016196400000000, 0.0007582300000000 ] - [ 0.0031683700000000, 0.0015633500000000, -0.0002845100000000 ]- atom: 9 displacement: [ 0.0029993285232929, 0.0000000000000000, -0.0095396031578552 ] forces: - [ -0.0011780800000000, -0.0171689800000000, -0.0065826800000000 ] - [ 0.0012569300000000, -0.0001068200000000, -0.0026358500000000 ] - [ -0.0013677300000000, -0.0005025800000000, 0.0017435500000000 ] - [ 0.0002033400000000, 0.0006364900000000, -0.0014614800000000 ] - [ 0.0009156200000000, -0.0008702000000000, -0.0003586600000000 ] - [ -0.0008950600000000, 0.0001773000000000, -0.0013246600000000 ] - [ 0.0006106400000000, 0.0004666700000000, -0.0024745200000000 ] - [ 0.0055235500000000, 0.0232595000000000, -0.0051671400000000 ] - [ -0.0278920700000000, -0.0026300700000000, 0.0631811800000000 ] - [ 0.0002745600000000, 0.0006480100000000, -0.0017992600000000 ] - [ 0.0069879500000000, -0.0019746900000000, 0.0020274700000000 ] - [ -0.0002413000000000, 0.0005918800000000, -0.0013701200000000 ] - [ 0.0014145700000000, 0.0004291900000000, -0.0005990100000000 ] - [ -0.0006410400000000, -0.0007303500000000, 0.0003533600000000 ] - [ 0.0003026900000000, -0.0021347500000000, -0.0014985300000000 ] - [ -0.0004514300000000, 0.0019289600000000, -0.0017316800000000 ] - [ -0.0011912700000000, -0.0006648000000000, -0.0019849800000000 ] - [ 0.0030483900000000, 0.0002134100000000, 0.0001035500000000 ] - [ 0.0000703700000000, -0.0004454100000000, 0.0006925000000000 ] - [ -0.0002818500000000, -0.0000347800000000, -0.0002196000000000 ] - [ 0.0010543400000000, -0.0002761700000000, 0.0017951600000000 ] - [ -0.0010000800000000, 0.0002704800000000, -0.0007747200000000 ] - [ -0.0003104300000000, 0.0004002700000000, 0.0068384600000000 ] - [ 0.0007077100000000, 0.0005913900000000, -0.0016383400000000 ] - [ 0.0006686200000000, 0.0001478200000000, 0.0005062200000000 ] - [ -0.0000685900000000, -0.0000497500000000, -0.0002230100000000 ] - [ 0.0005547000000000, -0.0021516600000000, 0.0010721900000000 ] - [ -0.0003641400000000, 0.0011318600000000, -0.0024740300000000 ] - [ -0.0020730800000000, 0.0020926000000000, 0.0014060500000000 ] - [ 0.0009296900000000, -0.0012543000000000, -0.0022159300000000 ] - [ 0.0000059900000000, 0.0001969100000000, -0.0004951700000000 ] - [ 0.0002831800000000, -0.0004370900000000, 0.0015880500000000 ] - [ 0.0006504700000000, 0.0010922900000000, 0.0006899200000000 ] - [ -0.0004759100000000, 0.0005517100000000, -0.0005628900000000 ] - [ 0.0001985600000000, 0.0010161300000000, 0.0014829000000000 ] - [ 0.0003731400000000, 0.0006181600000000, -0.0009206100000000 ] - [ -0.0030740200000000, -0.0013651800000000, -0.0028473000000000 ] - [ 0.0050481100000000, -0.0001622300000000, -0.0021624600000000 ] - [ -0.0003370100000000, -0.0005724800000000, -0.0001164200000000 ] - [ 0.0004119000000000, -0.0010598300000000, 0.0001185700000000 ] - [ 0.0010323700000000, -0.0006895600000000, -0.0017737300000000 ] - [ -0.0023471000000000, -0.0023553400000000, 0.0023831100000000 ] - [ 0.0021464900000000, 0.0076751700000000, -0.0074466900000000 ] - [ 0.0000311200000000, -0.0037474900000000, -0.0046447000000000 ] - [ -0.0024002000000000, 0.0005146300000000, 0.0031378100000000 ] - [ -0.0000423700000000, 0.0001165300000000, -0.0020820400000000 ] - [ 0.0036902500000000, 0.0031435000000000, -0.0007116700000000 ] - [ -0.0003647400000000, 0.0002216400000000, -0.0012219200000000 ] - [ 0.0003436100000000, -0.0003998400000000, -0.0015942700000000 ] - [ -0.0000079000000000, -0.0004278300000000, 0.0008963600000000 ] - [ -0.0017224500000000, 0.0007875300000000, 0.0021189500000000 ] - [ 0.0013155700000000, 0.0014354100000000, -0.0028533800000000 ] - [ -0.0013818900000000, -0.0000779700000000, -0.0013559000000000 ] - [ 0.0000572800000000, -0.0002736500000000, 0.0008664000000000 ] - [ 0.0002308900000000, 0.0001827400000000, 0.0000108100000000 ] - [ -0.0003647600000000, 0.0002607400000000, 0.0000259200000000 ] - [ -0.0008255400000000, -0.0252462200000000, -0.0389806000000000 ] - [ -0.0012936500000000, -0.0001132200000000, 0.0045902300000000 ] - [ 0.0007665600000000, 0.0019561200000000, 0.0078613300000000 ] - [ -0.0064412100000000, -0.0035711100000000, 0.0077661200000000 ] - [ -0.0018730900000000, 0.0043926700000000, -0.0041246600000000 ] - [ 0.0009568600000000, -0.0004989700000000, 0.0017857200000000 ] - [ -0.0008580300000000, -0.0005344400000000, 0.0004385100000000 ] - [ 0.0015894700000000, -0.0001772500000000, -0.0010580200000000 ] - [ -0.0030569200000000, -0.0004309900000000, -0.0016503400000000 ] - [ 0.0004506800000000, -0.0001464600000000, 0.0018983700000000 ] - [ -0.0006543400000000, -0.0001192500000000, 0.0012295800000000 ] - [ 0.0003496500000000, 0.0004667000000000, -0.0001220900000000 ] - [ 0.0014913200000000, 0.0005659100000000, -0.0054962300000000 ] - [ -0.0002566700000000, -0.0001294600000000, 0.0028189900000000 ] - [ 0.0059753000000000, -0.0039948500000000, 0.0044141100000000 ] - [ -0.0045801500000000, 0.0043963700000000, 0.0026115100000000 ] - [ 0.0205957800000000, 0.0156934600000000, -0.0154510000000000 ] - [ -0.0000018700000000, 0.0003141600000000, 0.0046444900000000 ] - [ -0.0030376200000000, -0.0019676600000000, 0.0025964200000000 ] - [ 0.0027441300000000, 0.0011414100000000, -0.0008401900000000 ] - [ -0.0015359100000000, -0.0005152500000000, -0.0020261500000000 ] - [ 0.0002080200000000, -0.0002445200000000, 0.0018126600000000 ] - [ 0.0025941600000000, 0.0018538100000000, -0.0007128000000000 ] - [ -0.0031750200000000, -0.0013260500000000, 0.0002789300000000 ]- atom: 17 displacement: [ 0.0099999771553767, 0.0000000000000000, 0.0000213750308731 ] forces: - [ 0.0049685000000000, 0.0080477800000000, 0.0194234700000000 ] - [ 0.0005192200000000, -0.0002903800000000, -0.0035949100000000 ] - [ 0.0011791300000000, -0.0002982000000000, 0.0015743600000000 ] - [ 0.0044038000000000, 0.0008412500000000, -0.0004925000000000 ] - [ 0.0042210000000000, -0.0004579600000000, -0.0004447000000000 ] - [ 0.0015824900000000, 0.0003198000000000, 0.0014365600000000 ] - [ 0.0266337200000000, 0.0116401400000000, -0.0129510600000000 ] - [ -0.0016649100000000, -0.0003284800000000, 0.0019183900000000 ] - [ -0.0012538600000000, 0.0028252500000000, 0.0012360000000000 ] - [ 0.0012955000000000, 0.0053498700000000, -0.0024061900000000 ] - [ 0.0015917200000000, 0.0003202800000000, 0.0004170200000000 ] - [ 0.0037445600000000, -0.0013975700000000, 0.0007207400000000 ] - [ 0.0052226400000000, 0.0014761600000000, 0.0001552000000000 ] - [ 0.0013964100000000, 0.0001060100000000, 0.0011099000000000 ] - [ 0.0189176500000000, -0.0160621900000000, 0.0065715400000000 ] - [ 0.0001107300000000, -0.0013447600000000, -0.0003237300000000 ] - [ -0.3048116100000000, 0.0226495000000000, -0.0802881500000000 ] - [ -0.0012379500000000, -0.0005282300000000, -0.0017417900000000 ] - [ 0.0138638100000000, 0.0009441000000000, -0.0052344300000000 ] - [ 0.0018352700000000, -0.0014580100000000, 0.0057363700000000 ] - [ 0.0004564000000000, -0.0000139700000000, -0.0002661600000000 ] - [ 0.0104262500000000, -0.0062373200000000, 0.0094530100000000 ] - [ -0.0053541300000000, -0.0005422600000000, -0.0059490700000000 ] - [ -0.0053222300000000, 0.0003579600000000, -0.0040051700000000 ] - [ 0.0013169200000000, -0.0012136800000000, -0.0008573400000000 ] - [ -0.0001503900000000, 0.0013391700000000, 0.0017359900000000 ] - [ -0.0003837600000000, 0.0002971500000000, -0.0006426500000000 ] - [ -0.0014983300000000, -0.0008616000000000, -0.0003099200000000 ] - [ -0.0012878000000000, -0.0003645400000000, -0.0005194700000000 ] - [ -0.0003023400000000, -0.0005462200000000, -0.0010074300000000 ] - [ 0.0009115100000000, 0.0002131200000000, 0.0004386900000000 ] - [ 0.0004342400000000, -0.0000962600000000, 0.0006517700000000 ] - [ 0.0007443400000000, 0.0014820300000000, -0.0004709100000000 ] - [ 0.0044404400000000, 0.0064502600000000, 0.0042497000000000 ] - [ -0.0021481400000000, 0.0018641300000000, -0.0010640200000000 ] - [ -0.0048949400000000, 0.0004145400000000, -0.0042004900000000 ] - [ -0.0065150700000000, -0.0034894200000000, 0.0000917100000000 ] - [ -0.0004757800000000, -0.0009680500000000, -0.0004831700000000 ] - [ 0.0084108800000000, -0.0089723200000000, -0.0008447100000000 ] - [ -0.0005575600000000, -0.0007110700000000, 0.0005874900000000 ] - [ 0.0040743000000000, -0.0024695600000000, 0.0000961600000000 ] - [ 0.0010202100000000, -0.0002880700000000, 0.0006815400000000 ] - [ -0.0014256200000000, -0.0017021900000000, 0.0003734600000000 ] - [ 0.0001074900000000, -0.0001232600000000, 0.0000909200000000 ] - [ -0.0008784200000000, 0.0001485600000000, 0.0011093900000000 ] - [ 0.0001033700000000, -0.0009933500000000, -0.0015417000000000 ] - [ 0.0025256500000000, -0.0003768700000000, 0.0014300100000000 ] - [ 0.0025249300000000, 0.0012529000000000, 0.0005304200000000 ] - [ -0.0011131800000000, 0.0003266100000000, -0.0023759700000000 ] - [ -0.0019383800000000, 0.0004275000000000, 0.0009151700000000 ] - [ -0.0020371800000000, -0.0016188200000000, -0.0007241900000000 ] - [ -0.0005427600000000, 0.0002544900000000, -0.0004635600000000 ] - [ 0.0002207200000000, 0.0000606400000000, 0.0008745200000000 ] - [ 0.0012079700000000, 0.0003676400000000, -0.0004832600000000 ] - [ 0.0034057500000000, -0.0001261700000000, 0.0009047900000000 ] - [ 0.0005794600000000, 0.0000114500000000, 0.0000931300000000 ] - [ 0.0129647000000000, -0.0060109200000000, -0.0069141900000000 ] - [ 0.0033435100000000, -0.0100918600000000, 0.0176855700000000 ] - [ 0.2055401800000000, -0.0078707800000000, 0.0559381600000000 ] - [ 0.0013484800000000, 0.0019449200000000, 0.0021407800000000 ] - [ -0.0023861500000000, 0.0001689200000000, -0.0014114000000000 ] - [ -0.0086877400000000, -0.0002059000000000, -0.0026419600000000 ] - [ -0.0104046400000000, -0.0018823100000000, -0.0026681200000000 ] - [ -0.0023672200000000, -0.0002267200000000, -0.0036364000000000 ] - [ -0.0033153100000000, -0.0005175500000000, 0.0004385400000000 ] - [ -0.0029077100000000, -0.0049305200000000, -0.0013013700000000 ] - [ -0.0042130200000000, 0.0048782200000000, -0.0001158400000000 ] - [ -0.0009099600000000, 0.0000498100000000, -0.0009500800000000 ] - [ 0.0024031500000000, -0.0005700600000000, -0.0004219100000000 ] - [ 0.0020497100000000, 0.0015219400000000, 0.0010034900000000 ] - [ 0.0036390500000000, 0.0028574400000000, 0.0001103200000000 ] - [ 0.0005605900000000, 0.0001892500000000, 0.0003494700000000 ] - [ -0.0011708100000000, -0.0002349700000000, -0.0012837100000000 ] - [ -0.0043681300000000, -0.0004077400000000, 0.0006750700000000 ] - [ -0.0094119100000000, 0.0076436000000000, 0.0017865600000000 ] - [ -0.0014734300000000, -0.0000618100000000, -0.0011555400000000 ] - [ 0.0008333200000000, -0.0011983300000000, 0.0057960700000000 ] - [ 0.0161536900000000, -0.0015618400000000, 0.0028265900000000 ] - [ 0.0117519500000000, -0.0004580500000000, 0.0019181200000000 ] - [ 0.0024250300000000, 0.0010677300000000, 0.0009109600000000 ]- atom: 17 displacement: [ -0.0099999771553767, 0.0000000000000000, -0.0000213750308731 ] forces: - [ -0.0049067100000000, -0.0078798700000000, -0.0190158600000000 ] - [ -0.0004220200000000, 0.0005222900000000, 0.0042035400000000 ] - [ -0.0012791500000000, 0.0005336200000000, -0.0021650500000000 ] - [ -0.0045061500000000, -0.0006133700000000, -0.0000762300000000 ] - [ -0.0043029200000000, 0.0002203600000000, -0.0001485300000000 ] - [ -0.0016836600000000, -0.0005390200000000, -0.0020017400000000 ] - [ -0.0270722800000000, -0.0120810300000000, 0.0137334600000000 ] - [ 0.0017634200000000, 0.0001012600000000, -0.0013471900000000 ] - [ 0.0007899200000000, -0.0016286700000000, -0.0013131600000000 ] - [ -0.0017524500000000, -0.0041722000000000, 0.0023528200000000 ] - [ -0.0011273400000000, 0.0008824900000000, -0.0003492900000000 ] - [ -0.0032759900000000, 0.0025979200000000, -0.0006400200000000 ] - [ -0.0047642600000000, -0.0026785400000000, -0.0000778700000000 ] - [ -0.0009383500000000, -0.0013127600000000, -0.0010391000000000 ] - [ -0.0195648800000000, 0.0150486400000000, -0.0067670700000000 ] - [ -0.0005751500000000, 0.0001455600000000, 0.0002510700000000 ] - [ 0.3191728600000000, -0.0234219300000000, 0.0853086900000000 ] - [ 0.0017957300000000, -0.0001094500000000, 0.0011994500000000 ] - [ -0.0142482800000000, -0.0015729400000000, 0.0056809800000000 ] - [ -0.0024052400000000, 0.0008353400000000, -0.0052769500000000 ] - [ -0.0010138900000000, 0.0006539700000000, 0.0007888100000000 ] - [ -0.0109139500000000, 0.0067915100000000, -0.0087924400000000 ] - [ 0.0058895900000000, 0.0011971800000000, 0.0054160400000000 ] - [ 0.0059301000000000, 0.0003120500000000, 0.0034258600000000 ] - [ -0.0012287300000000, 0.0014402900000000, 0.0014322200000000 ] - [ 0.0002388400000000, -0.0011134900000000, -0.0011606800000000 ] - [ 0.0002911200000000, -0.0000702200000000, 0.0000663900000000 ] - [ 0.0014172600000000, 0.0010812500000000, -0.0002629900000000 ] - [ 0.0011985800000000, 0.0001360100000000, -0.0000487500000000 ] - [ 0.0002183900000000, 0.0003041900000000, 0.0004249700000000 ] - [ -0.0008294600000000, -0.0004552800000000, 0.0001467800000000 ] - [ -0.0003436200000000, -0.0001318700000000, -0.0000810600000000 ] - [ -0.0012146300000000, -0.0002771600000000, 0.0003884700000000 ] - [ -0.0049283800000000, -0.0052460300000000, -0.0042945700000000 ] - [ 0.0026069800000000, -0.0006660800000000, 0.0011615400000000 ] - [ 0.0054125600000000, 0.0007550100000000, 0.0042464600000000 ] - [ 0.0069697700000000, 0.0023310100000000, 0.0000001700000000 ] - [ 0.0009480700000000, -0.0002316800000000, 0.0005533700000000 ] - [ -0.0088369600000000, 0.0077557500000000, 0.0007700100000000 ] - [ 0.0000857700000000, -0.0004882700000000, -0.0006620800000000 ] - [ -0.0035314200000000, 0.0018300500000000, -0.0006318800000000 ] - [ -0.0004687900000000, -0.0003541100000000, -0.0012201800000000 ] - [ 0.0008876500000000, 0.0010705500000000, 0.0001651300000000 ] - [ -0.0006535000000000, -0.0005200100000000, 0.0004544000000000 ] - [ 0.0003316900000000, 0.0004905300000000, -0.0005756000000000 ] - [ -0.0006340000000000, 0.0016293300000000, 0.0020973500000000 ] - [ -0.0019797500000000, 0.0010214300000000, -0.0019785600000000 ] - [ -0.0019833600000000, -0.0006201800000000, -0.0010653600000000 ] - [ 0.0011127700000000, -0.0009583700000000, 0.0023837900000000 ] - [ 0.0019437200000000, -0.0010685100000000, -0.0009239700000000 ] - [ 0.0020385900000000, 0.0022633200000000, 0.0007318900000000 ] - [ 0.0005425400000000, 0.0003772300000000, 0.0004628400000000 ] - [ -0.0002190400000000, -0.0006911800000000, -0.0008710200000000 ] - [ -0.0012016300000000, -0.0010034200000000, 0.0004840500000000 ] - [ -0.0033245500000000, 0.0008971800000000, -0.0009448000000000 ] - [ -0.0005800200000000, 0.0006250200000000, -0.0000848200000000 ] - [ -0.0134386000000000, 0.0058093900000000, 0.0080015200000000 ] - [ -0.0038818300000000, 0.0099451300000000, -0.0167206000000000 ] - [ -0.2197017600000000, 0.0088720400000000, -0.0600776900000000 ] - [ -0.0018036700000000, -0.0017494900000000, -0.0010604900000000 ] - [ 0.0028311900000000, -0.0003725200000000, 0.0003472200000000 ] - [ 0.0091206700000000, -0.0000084900000000, 0.0015328100000000 ] - [ 0.0108453700000000, 0.0020823900000000, 0.0015731200000000 ] - [ 0.0028563500000000, 0.0004311000000000, 0.0025552900000000 ] - [ 0.0028851900000000, 0.0003097500000000, 0.0006630900000000 ] - [ 0.0024854000000000, 0.0047472300000000, 0.0023960700000000 ] - [ 0.0037832400000000, -0.0046512700000000, 0.0012046900000000 ] - [ 0.0004765700000000, 0.0001563000000000, 0.0020490700000000 ] - [ -0.0019790000000000, 0.0003721000000000, -0.0006759700000000 ] - [ -0.0016555100000000, -0.0016833700000000, -0.0021097100000000 ] - [ -0.0032296800000000, -0.0026520300000000, -0.0012144400000000 ] - [ -0.0001339500000000, 0.0000212900000000, -0.0014401400000000 ] - [ 0.0011660200000000, 0.0000614800000000, 0.0012879800000000 ] - [ 0.0043693900000000, 0.0002472800000000, -0.0006846800000000 ] - [ 0.0094358000000000, -0.0075038200000000, -0.0017939200000000 ] - [ 0.0014728300000000, 0.0002371200000000, 0.0011578700000000 ] - [ -0.0008053000000000, 0.0010168700000000, -0.0057808200000000 ] - [ -0.0162066800000000, 0.0013647600000000, -0.0026979800000000 ] - [ -0.0113370400000000, -0.0000850900000000, -0.0021415300000000 ] - [ -0.0024303900000000, -0.0009128700000000, -0.0008844400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0061209700000000, -0.0037171100000000, 0.0075642500000000 ] - [ 0.0003009500000000, -0.0004921100000000, -0.0003582500000000 ] - [ 0.0002793800000000, -0.0003925900000000, 0.0003214300000000 ] - [ -0.0007027400000000, -0.0009350300000000, 0.0000534600000000 ] - [ -0.0001842300000000, -0.0008425100000000, -0.0003406000000000 ] - [ -0.0001251800000000, -0.0010914800000000, -0.0013790200000000 ] - [ 0.0076235000000000, -0.0048614800000000, -0.0022076700000000 ] - [ -0.0000473200000000, -0.0009541400000000, 0.0017459100000000 ] - [ 0.0008195900000000, 0.0019828500000000, 0.0006329200000000 ] - [ 0.0005492000000000, 0.0016099800000000, -0.0003800300000000 ] - [ -0.0000054700000000, 0.0009589700000000, 0.0002816600000000 ] - [ -0.0010748300000000, 0.0017363500000000, -0.0004782900000000 ] - [ -0.0016290000000000, -0.0020838800000000, 0.0001042300000000 ] - [ 0.0004804700000000, -0.0009106000000000, 0.0001925700000000 ] - [ -0.0211914700000000, 0.0066900000000000, -0.0065432700000000 ] - [ -0.0004223300000000, -0.0012575800000000, 0.0001612400000000 ] - [ 0.0222263300000000, -0.0796768800000000, -0.0090124500000000 ] - [ 0.0000639200000000, -0.0012805500000000, -0.0000094700000000 ] - [ -0.0015337600000000, -0.0044786400000000, 0.0007241700000000 ] - [ 0.0008539200000000, -0.0013161400000000, 0.0031660800000000 ] - [ -0.0006073400000000, -0.0001649700000000, 0.0005232500000000 ] - [ -0.0067460500000000, -0.0001837100000000, -0.0067727100000000 ] - [ 0.0002257300000000, -0.0001415100000000, 0.0051330400000000 ] - [ 0.0011454300000000, -0.0001428000000000, -0.0047742700000000 ] - [ -0.0004439100000000, 0.0019864200000000, 0.0011218200000000 ] - [ 0.0001034000000000, 0.0012866700000000, 0.0009015800000000 ] - [ 0.0000442300000000, 0.0009243800000000, -0.0004127800000000 ] - [ 0.0004575600000000, 0.0047286300000000, -0.0019812400000000 ] - [ -0.0001204400000000, 0.0032919900000000, 0.0007593200000000 ] - [ -0.0005465600000000, 0.0018668100000000, 0.0009118500000000 ] - [ 0.0005792600000000, 0.0024223800000000, -0.0010953500000000 ] - [ -0.0000662600000000, 0.0001816900000000, 0.0003747300000000 ] - [ -0.0005184100000000, 0.0002447100000000, 0.0002327200000000 ] - [ 0.0039840000000000, 0.0026898500000000, 0.0034152100000000 ] - [ 0.0015230000000000, 0.0008668600000000, -0.0031126200000000 ] - [ -0.0023917200000000, 0.0043373600000000, 0.0077160300000000 ] - [ 0.0042973700000000, 0.0133454400000000, 0.0011387800000000 ] - [ 0.0003189200000000, 0.0002762200000000, 0.0002962300000000 ] - [ -0.0087140100000000, 0.0086848300000000, 0.0002099200000000 ] - [ -0.0004425000000000, -0.0000073400000000, -0.0002273700000000 ] - [ -0.0018647700000000, 0.0019916300000000, -0.0006635700000000 ] - [ 0.0003097400000000, 0.0001345200000000, -0.0000651700000000 ] - [ 0.0010994000000000, 0.0024127400000000, 0.0002608700000000 ] - [ -0.0004733900000000, 0.0002226900000000, 0.0002708400000000 ] - [ -0.0004494600000000, 0.0010909600000000, -0.0001317300000000 ] - [ -0.0015876000000000, 0.0020504900000000, 0.0009769100000000 ] - [ -0.0006559000000000, 0.0012470500000000, -0.0013592900000000 ] - [ 0.0009745200000000, 0.0012460500000000, -0.0000868400000000 ] - [ 0.0000689300000000, 0.0006781000000000, 0.0010055800000000 ] - [ 0.0001436300000000, 0.0003653500000000, -0.0001355700000000 ] - [ -0.0003956400000000, -0.0000592600000000, -0.0000560200000000 ] - [ -0.0000583800000000, 0.0001503000000000, -0.0000573800000000 ] - [ 0.0001577800000000, -0.0009963100000000, -0.0008659300000000 ] - [ 0.0000108800000000, -0.0017870900000000, 0.0012451200000000 ] - [ -0.0009241700000000, 0.0020119100000000, 0.0006681000000000 ] - [ -0.0001717300000000, 0.0002623700000000, -0.0008119900000000 ] - [ -0.0014521000000000, -0.0012183400000000, -0.0038850300000000 ] - [ -0.0022558500000000, -0.0008104700000000, 0.0030565300000000 ] - [ -0.0036551700000000, 0.0372149700000000, 0.0010088100000000 ] - [ 0.0004995400000000, 0.0020324400000000, 0.0001407800000000 ] - [ 0.0004949900000000, 0.0002657900000000, -0.0010051200000000 ] - [ 0.0037055400000000, 0.0006507800000000, 0.0012464400000000 ] - [ 0.0015157500000000, 0.0028447500000000, -0.0004528700000000 ] - [ -0.0014972900000000, 0.0014318100000000, -0.0008001700000000 ] - [ 0.0010334400000000, -0.0004300500000000, 0.0003025400000000 ] - [ -0.0017624700000000, -0.0043081900000000, 0.0004339400000000 ] - [ 0.0014508400000000, -0.0060459700000000, 0.0024189300000000 ] - [ -0.0002801400000000, -0.0010369400000000, 0.0000650600000000 ] - [ 0.0002779800000000, -0.0025754200000000, 0.0002146500000000 ] - [ 0.0022102800000000, -0.0064672000000000, -0.0011519100000000 ] - [ -0.0033641300000000, -0.0103751100000000, -0.0007883900000000 ] - [ 0.0007367400000000, -0.0014148300000000, -0.0013318500000000 ] - [ -0.0005483100000000, -0.0021398900000000, 0.0000417500000000 ] - [ 0.0006364900000000, -0.0023980100000000, 0.0001403200000000 ] - [ 0.0059055300000000, -0.0059699100000000, -0.0008227700000000 ] - [ -0.0000276800000000, -0.0001593600000000, -0.0000758100000000 ] - [ -0.0003409800000000, 0.0038001800000000, -0.0003773600000000 ] - [ -0.0029663600000000, 0.0151611300000000, -0.0009028200000000 ] - [ -0.0018054600000000, 0.0149452800000000, 0.0028254000000000 ] - [ 0.0008213800000000, 0.0007997400000000, 0.0009080100000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0060161500000000, 0.0040228400000000, -0.0069266800000000 ] - [ -0.0002030400000000, 0.0007185900000000, 0.0009142900000000 ] - [ -0.0003729300000000, 0.0006256200000000, -0.0009007600000000 ] - [ 0.0006282200000000, 0.0011687300000000, -0.0006316300000000 ] - [ 0.0001036900000000, 0.0006129300000000, -0.0002371100000000 ] - [ 0.0000316900000000, 0.0008681900000000, 0.0008132200000000 ] - [ -0.0074317600000000, 0.0047188100000000, 0.0027478300000000 ] - [ 0.0001317900000000, 0.0007238200000000, -0.0011631800000000 ] - [ -0.0012972300000000, -0.0007649800000000, -0.0007050400000000 ] - [ -0.0010044800000000, -0.0003708800000000, 0.0002976100000000 ] - [ 0.0004776100000000, 0.0002483700000000, -0.0002087700000000 ] - [ 0.0015504000000000, -0.0005350700000000, 0.0005583700000000 ] - [ 0.0021038000000000, 0.0008762900000000, -0.0000271500000000 ] - [ -0.0000155600000000, -0.0002942900000000, -0.0001176700000000 ] - [ 0.0205981800000000, -0.0078899400000000, 0.0064081500000000 ] - [ -0.0000464800000000, 0.0000522100000000, -0.0002378400000000 ] - [ -0.0238699300000000, 0.0799460900000000, 0.0087072900000000 ] - [ 0.0004876500000000, 0.0006370200000000, -0.0005364000000000 ] - [ 0.0009822500000000, 0.0038670700000000, -0.0001939800000000 ] - [ -0.0014313000000000, 0.0006898200000000, -0.0026781400000000 ] - [ 0.0000580500000000, 0.0008074800000000, 0.0000037900000000 ] - [ 0.0062485300000000, 0.0008362700000000, 0.0073928200000000 ] - [ 0.0002983600000000, 0.0008028300000000, -0.0057194400000000 ] - [ -0.0006088000000000, 0.0008016000000000, 0.0042403300000000 ] - [ 0.0005490100000000, -0.0017759000000000, -0.0005584500000000 ] - [ -0.0000081500000000, -0.0010617300000000, -0.0003192000000000 ] - [ -0.0001399400000000, -0.0006941800000000, -0.0001737500000000 ] - [ -0.0005714400000000, -0.0045184100000000, 0.0014283400000000 ] - [ 0.0000215300000000, -0.0035430200000000, -0.0013672400000000 ] - [ 0.0004520400000000, -0.0020975900000000, -0.0014875900000000 ] - [ -0.0004813800000000, -0.0026707000000000, 0.0016922400000000 ] - [ 0.0001632700000000, -0.0004110500000000, 0.0001984300000000 ] - [ 0.0000545300000000, 0.0009526900000000, -0.0003131800000000 ] - [ -0.0044579500000000, -0.0015218500000000, -0.0034677300000000 ] - [ -0.0010564500000000, 0.0003199500000000, 0.0031724900000000 ] - [ 0.0028331700000000, -0.0031542400000000, -0.0075808200000000 ] - [ -0.0038955800000000, -0.0147590500000000, -0.0010824800000000 ] - [ 0.0001516600000000, -0.0014710200000000, -0.0002278000000000 ] - [ 0.0083529800000000, -0.0100006300000000, -0.0002909500000000 ] - [ -0.0000277600000000, -0.0011886000000000, 0.0001546200000000 ] - [ 0.0024372400000000, -0.0026436900000000, 0.0001360800000000 ] - [ 0.0002492800000000, -0.0007773400000000, -0.0004686700000000 ] - [ -0.0016774600000000, -0.0030644700000000, 0.0002629300000000 ] - [ -0.0000808000000000, -0.0008636100000000, 0.0002655300000000 ] - [ -0.0001138000000000, -0.0004542600000000, 0.0006587400000000 ] - [ 0.0010330300000000, -0.0014189100000000, -0.0004391200000000 ] - [ 0.0012178300000000, -0.0006095500000000, 0.0008231600000000 ] - [ -0.0004177700000000, -0.0006106900000000, -0.0004424200000000 ] - [ -0.0000742800000000, -0.0013012500000000, -0.0010143300000000 ] - [ -0.0001502600000000, -0.0009929100000000, 0.0001382200000000 ] - [ 0.0003864600000000, 0.0006748300000000, 0.0000519000000000 ] - [ 0.0000559700000000, 0.0004775500000000, 0.0000568800000000 ] - [ -0.0001591900000000, 0.0003656800000000, 0.0008778400000000 ] - [ -0.0000091600000000, 0.0011554800000000, -0.0012635900000000 ] - [ 0.0011078500000000, -0.0011309400000000, -0.0007413300000000 ] - [ 0.0001697900000000, 0.0003724300000000, 0.0008158900000000 ] - [ 0.0010976800000000, 0.0009581900000000, 0.0049321300000000 ] - [ 0.0018207200000000, 0.0005364900000000, -0.0018779400000000 ] - [ 0.0043218100000000, -0.0371066200000000, 0.0004072100000000 ] - [ -0.0009340300000000, -0.0018127100000000, 0.0009600800000000 ] - [ -0.0000718300000000, -0.0004846300000000, -0.0000825800000000 ] - [ -0.0032952000000000, -0.0008671000000000, -0.0023527600000000 ] - [ -0.0011073100000000, -0.0026391500000000, -0.0006400800000000 ] - [ 0.0019658900000000, -0.0012214200000000, -0.0002941500000000 ] - [ -0.0014851400000000, 0.0002285700000000, 0.0008009600000000 ] - [ 0.0013202100000000, 0.0041225700000000, 0.0006380200000000 ] - [ -0.0019184300000000, 0.0062959900000000, -0.0013403000000000 ] - [ -0.0001591100000000, 0.0012386600000000, 0.0010258800000000 ] - [ 0.0001678900000000, 0.0023806200000000, -0.0012786600000000 ] - [ -0.0017535500000000, 0.0062818900000000, 0.0000360300000000 ] - [ 0.0038592200000000, 0.0106399100000000, -0.0002829000000000 ] - [ -0.0002950800000000, 0.0016156000000000, 0.0002461900000000 ] - [ 0.0005488400000000, 0.0019576300000000, -0.0000359600000000 ] - [ -0.0006542600000000, 0.0022160900000000, -0.0001466700000000 ] - [ -0.0059210600000000, 0.0061731600000000, 0.0008263600000000 ] - [ 0.0000253100000000, 0.0003367900000000, 0.0000780400000000 ] - [ 0.0003395100000000, -0.0039786200000000, 0.0003889200000000 ] - [ 0.0029932600000000, -0.0154115100000000, 0.0007451200000000 ] - [ 0.0026433400000000, -0.0155701800000000, -0.0031576600000000 ] - [ -0.0008254700000000, -0.0006426700000000, -0.0008898300000000 ]- atom: 17 displacement: [ -0.0029993285232929, 0.0000000000000000, 0.0095396031578552 ] forces: - [ 0.0141456100000000, 0.0066753700000000, 0.0118534300000000 ] - [ -0.0015211600000000, 0.0007394300000000, 0.0029629700000000 ] - [ 0.0011498000000000, -0.0009960200000000, 0.0027888500000000 ] - [ -0.0005473800000000, 0.0007852900000000, -0.0026052100000000 ] - [ -0.0008428500000000, 0.0002079800000000, -0.0002832600000000 ] - [ 0.0011282400000000, -0.0005841200000000, -0.0001352200000000 ] - [ -0.0151708100000000, -0.0054290200000000, -0.0022533300000000 ] - [ -0.0004542100000000, -0.0012100400000000, 0.0045939100000000 ] - [ 0.0010955400000000, 0.0034347100000000, 0.0016579100000000 ] - [ -0.0017996900000000, -0.0017908800000000, -0.0000177800000000 ] - [ 0.0006597500000000, 0.0006841100000000, 0.0006440600000000 ] - [ 0.0005389900000000, 0.0002438200000000, -0.0002057800000000 ] - [ -0.0003138600000000, -0.0009165900000000, -0.0012652000000000 ] - [ 0.0017321600000000, 0.0002195500000000, 0.0013070600000000 ] - [ 0.0054290200000000, -0.0036590000000000, -0.0055439500000000 ] - [ -0.0005197900000000, -0.0007027100000000, 0.0013998200000000 ] - [ 0.0140336700000000, -0.0156515800000000, -0.1103074400000000 ] - [ -0.0006874000000000, -0.0000024000000000, 0.0031244200000000 ] - [ -0.0096697400000000, -0.0011327100000000, 0.0004060000000000 ] - [ 0.0043379700000000, -0.0027780800000000, 0.0120824300000000 ] - [ -0.0010012600000000, 0.0006649500000000, 0.0030672100000000 ] - [ 0.0052525400000000, -0.0045140400000000, -0.0036184400000000 ] - [ -0.0016010700000000, 0.0048433800000000, 0.0071047400000000 ] - [ -0.0035189900000000, -0.0049096000000000, 0.0065938400000000 ] - [ -0.0004762700000000, 0.0007990900000000, 0.0005586300000000 ] - [ 0.0004169400000000, 0.0012700400000000, 0.0012217200000000 ] - [ -0.0005326500000000, -0.0014264100000000, 0.0021025700000000 ] - [ 0.0005440900000000, 0.0028230300000000, -0.0036812400000000 ] - [ 0.0004879800000000, -0.0007039700000000, -0.0008078800000000 ] - [ -0.0011832700000000, 0.0023996000000000, 0.0015242700000000 ] - [ 0.0006086400000000, 0.0021331100000000, -0.0023123200000000 ] - [ -0.0001141000000000, -0.0006847500000000, 0.0017920700000000 ] - [ -0.0016583600000000, -0.0003400100000000, 0.0012812700000000 ] - [ 0.0069375900000000, 0.0076056200000000, -0.0012675900000000 ] - [ -0.0006982200000000, -0.0028427500000000, 0.0047049400000000 ] - [ -0.0061457900000000, 0.0120330500000000, 0.0066022900000000 ] - [ 0.0027722800000000, 0.0030791400000000, -0.0027130200000000 ] - [ -0.0009309700000000, -0.0014060300000000, 0.0020826200000000 ] - [ -0.0061953200000000, 0.0054656500000000, -0.0003924300000000 ] - [ 0.0004342200000000, -0.0015219600000000, 0.0009462600000000 ] - [ -0.0005099000000000, -0.0000584500000000, -0.0019606800000000 ] - [ 0.0009596100000000, -0.0001352100000000, 0.0010814200000000 ] - [ 0.0001738200000000, 0.0000966700000000, -0.0004949300000000 ] - [ -0.0005654100000000, -0.0003793300000000, 0.0012330000000000 ] - [ 0.0007058600000000, -0.0000088300000000, 0.0017154600000000 ] - [ -0.0021231800000000, 0.0013874100000000, -0.0016783000000000 ] - [ 0.0003668800000000, 0.0003544400000000, -0.0001104500000000 ] - [ 0.0012306600000000, 0.0010824700000000, 0.0001540900000000 ] - [ -0.0009746700000000, 0.0005999200000000, -0.0010305700000000 ] - [ 0.0005125300000000, -0.0006423800000000, 0.0001304900000000 ] - [ -0.0000788200000000, 0.0005816000000000, 0.0015441900000000 ] - [ -0.0001739500000000, 0.0003259700000000, -0.0009070500000000 ] - [ 0.0005459500000000, -0.0009704600000000, -0.0009632800000000 ] - [ -0.0003799400000000, 0.0003749800000000, 0.0007882300000000 ] - [ -0.0001284000000000, 0.0009175500000000, 0.0037750000000000 ] - [ 0.0002308700000000, -0.0003068300000000, -0.0020160900000000 ] - [ -0.0003306300000000, -0.0050729400000000, -0.0097266100000000 ] - [ 0.0051256700000000, 0.0041308200000000, -0.0033377400000000 ] - [ -0.0156407900000000, 0.0013457800000000, 0.0357034500000000 ] - [ 0.0013141000000000, 0.0005440600000000, -0.0046322700000000 ] - [ -0.0002048000000000, 0.0002588300000000, -0.0031202000000000 ] - [ -0.0017280100000000, 0.0002697500000000, 0.0006917200000000 ] - [ 0.0044982800000000, 0.0002637400000000, 0.0039451200000000 ] - [ -0.0060558700000000, 0.0003237700000000, -0.0043529200000000 ] - [ 0.0003949000000000, 0.0006736200000000, -0.0009967700000000 ] - [ -0.0024569200000000, -0.0056760000000000, 0.0012076100000000 ] - [ 0.0006198600000000, -0.0035475300000000, 0.0034649900000000 ] - [ -0.0010023600000000, 0.0005107300000000, -0.0017404400000000 ] - [ -0.0011516700000000, 0.0038462100000000, -0.0027602600000000 ] - [ 0.0036757000000000, -0.0092954100000000, 0.0029906100000000 ] - [ -0.0011259000000000, -0.0025235600000000, 0.0023375900000000 ] - [ 0.0014477300000000, 0.0005098700000000, -0.0038669600000000 ] - [ -0.0016142900000000, -0.0014380500000000, -0.0007437900000000 ] - [ 0.0011726500000000, 0.0004618400000000, 0.0007372200000000 ] - [ -0.0006763800000000, 0.0010696700000000, 0.0022696600000000 ] - [ -0.0007712200000000, -0.0004598400000000, -0.0020585900000000 ] - [ 0.0054648700000000, 0.0007663900000000, -0.0067836700000000 ] - [ 0.0012929300000000, 0.0048447900000000, 0.0365292100000000 ] - [ 0.0004442700000000, -0.0004577600000000, 0.0144731600000000 ] - [ 0.0013941100000000, 0.0025274700000000, -0.0064838400000000 ]- atom: 17 displacement: [ 0.0029993285232929, 0.0000000000000000, -0.0095396031578552 ] forces: - [ -0.0141636900000000, -0.0064705600000000, -0.0112286100000000 ] - [ 0.0016046300000000, -0.0005110200000000, -0.0024080600000000 ] - [ -0.0012274300000000, 0.0012174600000000, -0.0033375100000000 ] - [ 0.0004729900000000, -0.0005491300000000, 0.0020156300000000 ] - [ 0.0007628500000000, -0.0004331900000000, -0.0002834300000000 ] - [ -0.0012042300000000, 0.0003451300000000, -0.0004481600000000 ] - [ 0.0152406900000000, 0.0051912600000000, 0.0027037900000000 ] - [ 0.0005321700000000, 0.0009748800000000, -0.0039981900000000 ] - [ -0.0015623700000000, -0.0022043400000000, -0.0017154500000000 ] - [ 0.0013470600000000, 0.0030369400000000, -0.0000773400000000 ] - [ -0.0001966800000000, 0.0005341700000000, -0.0005629900000000 ] - [ -0.0000763300000000, 0.0009762500000000, 0.0002743300000000 ] - [ 0.0007956300000000, -0.0002988000000000, 0.0013332400000000 ] - [ -0.0012542800000000, -0.0014287200000000, -0.0012227500000000 ] - [ -0.0057170000000000, 0.0023294500000000, 0.0055223100000000 ] - [ 0.0000576300000000, -0.0005198600000000, -0.0014695400000000 ] - [ -0.0156330400000000, 0.0150839600000000, 0.1071448200000000 ] - [ 0.0012166500000000, -0.0006319200000000, -0.0036601500000000 ] - [ 0.0091801100000000, 0.0004977100000000, 0.0001438200000000 ] - [ -0.0048425900000000, 0.0021118300000000, -0.0113796600000000 ] - [ 0.0004636500000000, -0.0000303800000000, -0.0025031900000000 ] - [ -0.0057641400000000, 0.0051011200000000, 0.0041277500000000 ] - [ 0.0021397600000000, -0.0042834200000000, -0.0077487100000000 ] - [ 0.0039760500000000, 0.0054649800000000, -0.0070785800000000 ] - [ 0.0005719000000000, -0.0005689200000000, 0.0000213900000000 ] - [ -0.0003211900000000, -0.0010282600000000, -0.0006365900000000 ] - [ 0.0004335900000000, 0.0016544500000000, -0.0026710500000000 ] - [ -0.0006330200000000, -0.0025748800000000, 0.0030697700000000 ] - [ -0.0005868400000000, 0.0004804700000000, 0.0002459000000000 ] - [ 0.0010803600000000, -0.0026073400000000, -0.0020956300000000 ] - [ -0.0005107300000000, -0.0023437900000000, 0.0028698800000000 ] - [ 0.0002091100000000, 0.0004507200000000, -0.0012022900000000 ] - [ 0.0012063400000000, 0.0015676500000000, -0.0013432600000000 ] - [ -0.0073105500000000, -0.0062889800000000, 0.0011617700000000 ] - [ 0.0011469200000000, 0.0040942000000000, -0.0046508800000000 ] - [ 0.0064819400000000, -0.0106325300000000, -0.0064554800000000 ] - [ -0.0023259100000000, -0.0042433600000000, 0.0027932300000000 ] - [ 0.0013758200000000, 0.0001727100000000, -0.0020056300000000 ] - [ 0.0057389300000000, -0.0066796300000000, 0.0003037100000000 ] - [ -0.0008828600000000, 0.0002887400000000, -0.0010132700000000 ] - [ 0.0010643100000000, -0.0005858300000000, 0.0014052900000000 ] - [ -0.0004074200000000, -0.0005017700000000, -0.0016109000000000 ] - [ -0.0007164400000000, -0.0007379900000000, 0.0010427400000000 ] - [ 0.0000185400000000, -0.0002560300000000, -0.0006891100000000 ] - [ -0.0012528500000000, 0.0006441700000000, -0.0011580200000000 ] - [ 0.0015659600000000, -0.0007497400000000, 0.0021910200000000 ] - [ 0.0001919300000000, 0.0002757500000000, -0.0004153000000000 ] - [ -0.0006723600000000, -0.0004376600000000, -0.0006942500000000 ] - [ 0.0009665200000000, -0.0012305400000000, 0.0010066000000000 ] - [ -0.0005204100000000, 0.0000124600000000, -0.0001197700000000 ] - [ 0.0000658100000000, 0.0000434300000000, -0.0015460600000000 ] - [ 0.0001704800000000, 0.0003070500000000, 0.0009045400000000 ] - [ -0.0005463500000000, 0.0003410200000000, 0.0009574700000000 ] - [ 0.0003819800000000, -0.0010081100000000, -0.0007783400000000 ] - [ 0.0001851300000000, -0.0002137600000000, -0.0037632200000000 ] - [ -0.0002281900000000, 0.0009330700000000, 0.0020015300000000 ] - [ -0.0000171500000000, 0.0048282600000000, 0.0107461700000000 ] - [ -0.0055072300000000, -0.0043833200000000, 0.0045618600000000 ] - [ 0.0161504900000000, -0.0011705100000000, -0.0343258900000000 ] - [ -0.0017375500000000, -0.0003245800000000, 0.0057163800000000 ] - [ 0.0006335100000000, -0.0004612300000000, 0.0020001500000000 ] - [ 0.0021429600000000, -0.0004671500000000, -0.0017671200000000 ] - [ -0.0040738300000000, -0.0000703000000000, -0.0050274100000000 ] - [ 0.0064277200000000, -0.0001116200000000, 0.0032277400000000 ] - [ -0.0008542900000000, -0.0008835000000000, 0.0020674600000000 ] - [ 0.0019852300000000, 0.0054071700000000, -0.0001184000000000 ] - [ -0.0010779500000000, 0.0037469400000000, -0.0023664100000000 ] - [ 0.0005513500000000, -0.0003005300000000, 0.0028132600000000 ] - [ 0.0016088000000000, -0.0040551000000000, 0.0016440500000000 ] - [ -0.0031957500000000, 0.0090122100000000, -0.0040170000000000 ] - [ 0.0015668700000000, 0.0027129100000000, -0.0034172800000000 ] - [ -0.0009890000000000, -0.0002942300000000, 0.0027681300000000 ] - [ 0.0016056300000000, 0.0012682300000000, 0.0007205700000000 ] - [ -0.0011868900000000, -0.0006415900000000, -0.0007207200000000 ] - [ 0.0006054800000000, -0.0008323200000000, -0.0022416800000000 ] - [ 0.0007602400000000, 0.0006235300000000, 0.0020464300000000 ] - [ -0.0054705800000000, -0.0009540700000000, 0.0067707700000000 ] - [ -0.0004484800000000, -0.0047643600000000, -0.0343818400000000 ] - [ -0.0001909700000000, 0.0003585100000000, -0.0144160200000000 ] - [ -0.0013772100000000, -0.0023239400000000, 0.0064476400000000 ]- atom: 49 displacement: [ 0.0099999771553767, 0.0000000000000000, 0.0000213750308731 ] forces: - [ 0.0019722700000000, 0.0001900400000000, -0.0005097400000000 ] - [ -0.0003204300000000, 0.0005489600000000, 0.0013707500000000 ] - [ 0.0018234900000000, -0.0000294100000000, -0.0011255300000000 ] - [ -0.0004148300000000, -0.0003170100000000, 0.0007856500000000 ] - [ -0.0021283400000000, -0.0023627600000000, 0.0021281400000000 ] - [ 0.0004946600000000, -0.0005816500000000, -0.0012351000000000 ] - [ 0.0005887600000000, 0.0003458600000000, -0.0006481300000000 ] - [ -0.0020125600000000, 0.0021402700000000, 0.0027104300000000 ] - [ 0.0009595900000000, 0.0022955500000000, -0.0000211000000000 ] - [ 0.0000237500000000, 0.0009630200000000, 0.0000508100000000 ] - [ 0.0014251900000000, -0.0010971300000000, 0.0000573100000000 ] - [ 0.0004921700000000, 0.0002362700000000, 0.0001238300000000 ] - [ 0.0001976600000000, 0.0001902800000000, 0.0018270100000000 ] - [ 0.0048348400000000, 0.0013716600000000, 0.0000248200000000 ] - [ 0.0043713700000000, -0.0025627800000000, -0.0000149600000000 ] - [ -0.0002659700000000, -0.0013950400000000, 0.0017640400000000 ] - [ -0.0008300900000000, -0.0002478700000000, -0.0016362300000000 ] - [ -0.0016590800000000, -0.0001713300000000, -0.0003294400000000 ] - [ -0.0022177700000000, -0.0004650300000000, 0.0001938100000000 ] - [ -0.0013996000000000, -0.0003951400000000, -0.0011030900000000 ] - [ -0.0023219000000000, -0.0000654000000000, -0.0004434100000000 ] - [ -0.0008208900000000, 0.0002621800000000, -0.0000890500000000 ] - [ -0.0017519600000000, 0.0007164400000000, -0.0009814200000000 ] - [ -0.0002646500000000, 0.0003774000000000, -0.0006176900000000 ] - [ -0.0010437600000000, 0.0008855400000000, 0.0011197700000000 ] - [ 0.0001262500000000, 0.0001217200000000, -0.0000917600000000 ] - [ -0.0011314800000000, -0.0006645100000000, 0.0005465600000000 ] - [ 0.0000322600000000, 0.0001092000000000, -0.0006698600000000 ] - [ -0.0003797000000000, -0.0010078400000000, -0.0013572500000000 ] - [ -0.0002526100000000, -0.0001154200000000, -0.0001403400000000 ] - [ -0.0001579800000000, -0.0001143300000000, 0.0004346600000000 ] - [ -0.0002910100000000, 0.0007679400000000, -0.0007754500000000 ] - [ -0.0052438300000000, 0.0001941600000000, -0.0001623700000000 ] - [ -0.0005981300000000, 0.0004958300000000, -0.0002158500000000 ] - [ -0.0048078400000000, 0.0009875000000000, -0.0000888200000000 ] - [ -0.0001274500000000, 0.0007013100000000, -0.0001366100000000 ] - [ -0.0001105000000000, -0.0006615100000000, -0.0003151500000000 ] - [ -0.0005077200000000, -0.0009196400000000, 0.0001863500000000 ] - [ -0.0009816600000000, -0.0002741800000000, 0.0001093900000000 ] - [ -0.0005881200000000, -0.0005326400000000, -0.0003891000000000 ] - [ 0.0004952900000000, -0.0001628100000000, 0.0003720700000000 ] - [ 0.0014827800000000, -0.0003073500000000, -0.0002853700000000 ] - [ 0.0009264100000000, -0.0003313400000000, 0.0002481300000000 ] - [ -0.0000566800000000, -0.0004774300000000, 0.0009067700000000 ] - [ 0.0031322400000000, -0.0006397200000000, 0.0011577800000000 ] - [ 0.0003008300000000, 0.0001481000000000, 0.0006875500000000 ] - [ 0.0035968700000000, 0.0013913100000000, 0.0006450800000000 ] - [ 0.0008580700000000, 0.0004932800000000, 0.0001506400000000 ] - [ -0.0167262500000000, -0.0003323600000000, -0.0084850800000000 ] - [ -0.0004631100000000, -0.0003167000000000, -0.0004389500000000 ] - [ -0.0007890800000000, 0.0004683000000000, -0.0002593400000000 ] - [ -0.0007920400000000, 0.0001629500000000, -0.0002580600000000 ] - [ 0.0006184400000000, -0.0003162600000000, 0.0000184000000000 ] - [ 0.0001852300000000, -0.0003175000000000, 0.0001706100000000 ] - [ 0.0007046200000000, 0.0003686000000000, 0.0004050800000000 ] - [ 0.0007050000000000, 0.0002648600000000, 0.0003974900000000 ] - [ 0.0034208200000000, -0.0075435100000000, 0.0013134300000000 ] - [ 0.0002468900000000, -0.0007988700000000, 0.0005016100000000 ] - [ -0.0001754500000000, -0.0008546000000000, 0.0085108400000000 ] - [ 0.0033339500000000, 0.0002954800000000, -0.0032307900000000 ] - [ 0.0038847000000000, 0.0072933500000000, 0.0001968200000000 ] - [ 0.0006873500000000, 0.0005966700000000, -0.0005806700000000 ] - [ 0.0037719900000000, -0.0001003200000000, -0.0042959200000000 ] - [ 0.0003112400000000, 0.0010595000000000, 0.0074173000000000 ] - [ 0.0055189400000000, -0.0048353700000000, 0.0005761200000000 ] - [ -0.0003450400000000, -0.0001977500000000, 0.0008072900000000 ] - [ 0.0003031100000000, -0.0004219700000000, -0.0002802800000000 ] - [ -0.0008518700000000, -0.0004392100000000, 0.0015662100000000 ] - [ 0.0059612700000000, 0.0047229900000000, -0.0005332300000000 ] - [ 0.0000930500000000, -0.0000076600000000, -0.0002906300000000 ] - [ -0.0004217000000000, 0.0006442400000000, 0.0004786000000000 ] - [ 0.0007398700000000, 0.0006273000000000, -0.0013775600000000 ] - [ -0.0058790200000000, -0.0000996100000000, 0.0008700100000000 ] - [ -0.0007560500000000, -0.0000893500000000, -0.0006686300000000 ] - [ -0.0049688000000000, -0.0011955200000000, -0.0046964200000000 ] - [ -0.0050124700000000, 0.0013530600000000, -0.0046664600000000 ] - [ 0.0063046500000000, -0.0001072400000000, -0.0001082600000000 ] - [ 0.0010325200000000, -0.0000870500000000, 0.0012923900000000 ] - [ 0.0019505800000000, -0.0000356900000000, 0.0007181900000000 ] - [ 0.0019584500000000, 0.0002046800000000, 0.0007113500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005152400000000, 0.0030188600000000, 0.0014017400000000 ] - [ 0.0002960500000000, 0.0002646700000000, -0.0003100200000000 ] - [ -0.0005152400000000, 0.0030188600000000, -0.0014017400000000 ] - [ -0.0002960500000000, 0.0002646700000000, 0.0003100200000000 ] - [ -0.0033521800000000, -0.0003526300000000, 0.0025595000000000 ] - [ 0.0000469700000000, 0.0003822500000000, -0.0014410400000000 ] - [ -0.0000469700000000, 0.0003822500000000, 0.0014410400000000 ] - [ 0.0033521800000000, -0.0003526300000000, -0.0025595000000000 ] - [ -0.0011914800000000, -0.0034791200000000, -0.0002346400000000 ] - [ -0.0004940800000000, -0.0001167500000000, 0.0000085300000000 ] - [ 0.0011914800000000, -0.0034791200000000, 0.0002346400000000 ] - [ 0.0004940800000000, -0.0001167500000000, -0.0000085300000000 ] - [ 0.0011696900000000, 0.0015684300000000, -0.0001740600000000 ] - [ 0.0014713100000000, 0.0049640300000000, -0.0007160400000000 ] - [ -0.0014713100000000, 0.0049640300000000, 0.0007160400000000 ] - [ -0.0011696900000000, 0.0015684300000000, 0.0001740600000000 ] - [ 0.0009158700000000, 0.0006678800000000, 0.0008908500000000 ] - [ 0.0010209700000000, 0.0003581100000000, -0.0003784600000000 ] - [ -0.0010209700000000, 0.0003581100000000, 0.0003784600000000 ] - [ -0.0009158700000000, 0.0006678800000000, -0.0008908500000000 ] - [ -0.0022129500000000, -0.0000496400000000, -0.0000574800000000 ] - [ -0.0003350900000000, 0.0001541500000000, 0.0002602200000000 ] - [ 0.0022129500000000, -0.0000496400000000, 0.0000574800000000 ] - [ 0.0003350900000000, 0.0001541500000000, -0.0002602200000000 ] - [ 0.0015126200000000, -0.0005807100000000, -0.0005144900000000 ] - [ 0.0001912600000000, 0.0000734500000000, 0.0006259400000000 ] - [ -0.0015126200000000, -0.0005807100000000, 0.0005144900000000 ] - [ -0.0001912600000000, 0.0000734500000000, -0.0006259400000000 ] - [ -0.0008164900000000, -0.0008312600000000, -0.0015175200000000 ] - [ -0.0001930800000000, -0.0001848500000000, -0.0001548800000000 ] - [ 0.0001930800000000, -0.0001848500000000, 0.0001548800000000 ] - [ 0.0008164900000000, -0.0008312600000000, 0.0015175200000000 ] - [ 0.0013872300000000, 0.0027359900000000, 0.0002336300000000 ] - [ 0.0001218000000000, 0.0012057800000000, 0.0000375900000000 ] - [ -0.0013872300000000, 0.0027359900000000, -0.0002336300000000 ] - [ -0.0001218000000000, 0.0012057800000000, -0.0000375900000000 ] - [ -0.0000365800000000, -0.0018346100000000, 0.0000845400000000 ] - [ -0.0000471500000000, -0.0015834400000000, -0.0000031100000000 ] - [ 0.0000471500000000, -0.0015834400000000, 0.0000031100000000 ] - [ 0.0000365800000000, -0.0018346100000000, -0.0000845400000000 ] - [ 0.0006517000000000, -0.0009989800000000, -0.0008382700000000 ] - [ 0.0009608900000000, -0.0017925900000000, 0.0006768600000000 ] - [ -0.0009608900000000, -0.0017925900000000, -0.0006768600000000 ] - [ -0.0006517000000000, -0.0009989800000000, 0.0008382700000000 ] - [ -0.0007082200000000, 0.0020161500000000, 0.0006728100000000 ] - [ -0.0005802700000000, 0.0002645100000000, -0.0004770200000000 ] - [ 0.0007082200000000, 0.0020161500000000, -0.0006728100000000 ] - [ 0.0005802700000000, 0.0002645100000000, 0.0004770200000000 ] - [ 0.0000000000000000, -0.0319481900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007192500000000, 0.0000000000000000 ] - [ 0.0001526600000000, 0.0014788200000000, -0.0005939600000000 ] - [ -0.0001526600000000, 0.0014788200000000, 0.0005939600000000 ] - [ 0.0000000000000000, 0.0003630900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000735800000000, 0.0000000000000000 ] - [ 0.0000515200000000, -0.0000721200000000, 0.0001978100000000 ] - [ -0.0000515200000000, -0.0000721200000000, -0.0001978100000000 ] - [ -0.0073419300000000, 0.0081666300000000, 0.0016004600000000 ] - [ -0.0003068400000000, 0.0009694000000000, 0.0002113200000000 ] - [ -0.0019984900000000, -0.0059211000000000, -0.0077119900000000 ] - [ -0.0021786800000000, -0.0033825900000000, 0.0034487800000000 ] - [ 0.0073419300000000, 0.0081666300000000, -0.0016004600000000 ] - [ 0.0003068400000000, 0.0009694000000000, -0.0002113200000000 ] - [ 0.0021786800000000, -0.0033825900000000, -0.0034487800000000 ] - [ 0.0019984900000000, -0.0059211000000000, 0.0077119900000000 ] - [ -0.0071866100000000, 0.0000339300000000, -0.0007274300000000 ] - [ -0.0006740300000000, -0.0006268600000000, 0.0002846200000000 ] - [ -0.0007144500000000, 0.0015175600000000, 0.0013141800000000 ] - [ -0.0010383900000000, 0.0018340000000000, -0.0007399200000000 ] - [ 0.0071866100000000, 0.0000339300000000, 0.0007274300000000 ] - [ 0.0006740300000000, -0.0006268600000000, -0.0002846200000000 ] - [ 0.0010383900000000, 0.0018340000000000, 0.0007399200000000 ] - [ 0.0007144500000000, 0.0015175600000000, -0.0013141800000000 ] - [ 0.0000000000000000, 0.0108919600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008347100000000, 0.0000000000000000 ] - [ -0.0013792600000000, 0.0012758500000000, 0.0090542300000000 ] - [ 0.0013792600000000, 0.0012758500000000, -0.0090542300000000 ] - [ 0.0000000000000000, -0.0027081800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007617400000000, 0.0000000000000000 ] - [ -0.0005531400000000, 0.0009174000000000, -0.0007735200000000 ] - [ 0.0005531400000000, 0.0009174000000000, 0.0007735200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002858100000000, -0.0030034200000000, -0.0007071200000000 ] - [ -0.0002036800000000, -0.0000362900000000, 0.0008895900000000 ] - [ 0.0002858100000000, -0.0030034200000000, 0.0007071200000000 ] - [ 0.0002036800000000, -0.0000362900000000, -0.0008895900000000 ] - [ 0.0032673800000000, 0.0000967200000000, -0.0031517900000000 ] - [ -0.0001399600000000, -0.0006178600000000, 0.0008634200000000 ] - [ 0.0001399600000000, -0.0006178600000000, -0.0008634200000000 ] - [ -0.0032673800000000, 0.0000967200000000, 0.0031517900000000 ] - [ 0.0007147300000000, 0.0046846900000000, 0.0001600600000000 ] - [ 0.0000298900000000, 0.0013225300000000, -0.0000825000000000 ] - [ -0.0007147300000000, 0.0046846900000000, -0.0001600600000000 ] - [ -0.0000298900000000, 0.0013225300000000, 0.0000825000000000 ] - [ -0.0007060500000000, -0.0027709300000000, 0.0002500200000000 ] - [ -0.0009969800000000, -0.0061658400000000, 0.0007827800000000 ] - [ 0.0009969800000000, -0.0061658400000000, -0.0007827800000000 ] - [ 0.0007060500000000, -0.0027709300000000, -0.0002500200000000 ] - [ -0.0003619800000000, -0.0013139000000000, -0.0014299900000000 ] - [ -0.0004727200000000, -0.0010017000000000, -0.0001592100000000 ] - [ 0.0004727200000000, -0.0010017000000000, 0.0001592100000000 ] - [ 0.0003619800000000, -0.0013139000000000, 0.0014299900000000 ] - [ 0.0016645800000000, 0.0006863200000000, 0.0005965400000000 ] - [ -0.0002143500000000, 0.0004826500000000, 0.0002759600000000 ] - [ -0.0016645800000000, 0.0006863200000000, -0.0005965400000000 ] - [ 0.0002143500000000, 0.0004826500000000, -0.0002759600000000 ] - [ -0.0014162000000000, 0.0008109400000000, 0.0010929300000000 ] - [ -0.0000966400000000, 0.0001594900000000, -0.0000454100000000 ] - [ 0.0014162000000000, 0.0008109400000000, -0.0010929300000000 ] - [ 0.0000966400000000, 0.0001594900000000, 0.0000454100000000 ] - [ 0.0007168900000000, 0.0006019500000000, 0.0009384600000000 ] - [ 0.0000992700000000, -0.0000440400000000, -0.0004217800000000 ] - [ -0.0000992700000000, -0.0000440400000000, 0.0004217800000000 ] - [ -0.0007168900000000, 0.0006019500000000, -0.0009384600000000 ] - [ -0.0018603300000000, -0.0015277600000000, -0.0003056700000000 ] - [ -0.0005885300000000, -0.0000006900000000, -0.0001128800000000 ] - [ 0.0018603300000000, -0.0015277600000000, 0.0003056700000000 ] - [ 0.0005885300000000, -0.0000006900000000, 0.0001128800000000 ] - [ 0.0005028300000000, 0.0006291300000000, -0.0000123000000000 ] - [ 0.0005151000000000, 0.0003801400000000, 0.0000774700000000 ] - [ -0.0005151000000000, 0.0003801400000000, -0.0000774700000000 ] - [ -0.0005028300000000, 0.0006291300000000, 0.0000123000000000 ] - [ -0.0001010900000000, 0.0003606300000000, 0.0002986800000000 ] - [ -0.0004039300000000, 0.0011488800000000, -0.0012021500000000 ] - [ 0.0004039300000000, 0.0011488800000000, 0.0012021500000000 ] - [ 0.0001010900000000, 0.0003606300000000, -0.0002986800000000 ] - [ 0.0003137400000000, -0.0011251100000000, -0.0001907600000000 ] - [ 0.0000286400000000, 0.0003763300000000, 0.0010134600000000 ] - [ -0.0003137400000000, -0.0011251100000000, 0.0001907600000000 ] - [ -0.0000286400000000, 0.0003763300000000, -0.0010134600000000 ] - [ 0.0000000000000000, 0.0312639700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000864900000000, 0.0000000000000000 ] - [ -0.0001539400000000, -0.0008478000000000, 0.0005988100000000 ] - [ 0.0001539400000000, -0.0008478000000000, -0.0005988100000000 ] - [ 0.0000000000000000, -0.0009961300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005594000000000, 0.0000000000000000 ] - [ -0.0000522500000000, 0.0007035300000000, -0.0001982700000000 ] - [ 0.0000522500000000, 0.0007035300000000, 0.0001982700000000 ] - [ 0.0069699800000000, -0.0084071100000000, -0.0004901800000000 ] - [ -0.0001348500000000, -0.0011736200000000, 0.0008780900000000 ] - [ 0.0015504300000000, 0.0061757700000000, 0.0087931300000000 ] - [ 0.0017349300000000, 0.0036037900000000, -0.0023630000000000 ] - [ -0.0069699800000000, -0.0084071100000000, 0.0004901800000000 ] - [ 0.0001348500000000, -0.0011736200000000, -0.0008780900000000 ] - [ -0.0017349300000000, 0.0036037900000000, 0.0023630000000000 ] - [ -0.0015504300000000, 0.0061757700000000, -0.0087931300000000 ] - [ 0.0067288400000000, -0.0002476500000000, 0.0018222400000000 ] - [ 0.0002332600000000, 0.0004157800000000, 0.0008075600000000 ] - [ 0.0002718100000000, -0.0013129200000000, -0.0002219300000000 ] - [ 0.0005863100000000, -0.0016279200000000, 0.0018216100000000 ] - [ -0.0067288400000000, -0.0002476500000000, -0.0018222400000000 ] - [ -0.0002332600000000, 0.0004157800000000, -0.0008075600000000 ] - [ -0.0005863100000000, -0.0016279200000000, -0.0018216100000000 ] - [ -0.0002718100000000, -0.0013129200000000, 0.0002219300000000 ] - [ 0.0000000000000000, -0.0109998700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010134100000000, 0.0000000000000000 ] - [ 0.0013710800000000, -0.0011302900000000, -0.0090036800000000 ] - [ -0.0013710800000000, -0.0011302900000000, 0.0090036800000000 ] - [ 0.0000000000000000, 0.0025437100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005890500000000, 0.0000000000000000 ] - [ 0.0005518400000000, -0.0007416300000000, 0.0007752500000000 ] - [ -0.0005518400000000, -0.0007416300000000, -0.0007752500000000 ]- atom: 49 displacement: [ -0.0029993285232929, 0.0000000000000000, 0.0095396031578552 ] forces: - [ -0.0017356800000000, 0.0018974200000000, 0.0049652700000000 ] - [ 0.0008095500000000, -0.0007642500000000, -0.0016296800000000 ] - [ -0.0018878400000000, -0.0016966600000000, 0.0043466000000000 ] - [ 0.0006752700000000, 0.0009830900000000, -0.0022200300000000 ] - [ 0.0025799700000000, 0.0027789600000000, 0.0005172100000000 ] - [ -0.0000273200000000, -0.0018879000000000, -0.0027478700000000 ] - [ 0.0001041200000000, 0.0016750000000000, -0.0021609000000000 ] - [ 0.0027207000000000, -0.0029820800000000, 0.0010729400000000 ] - [ -0.0007157600000000, 0.0003542400000000, 0.0015119500000000 ] - [ -0.0000064400000000, 0.0008403100000000, -0.0008598700000000 ] - [ -0.0002388600000000, 0.0007747200000000, 0.0015910300000000 ] - [ 0.0004807300000000, 0.0002816200000000, -0.0007864000000000 ] - [ 0.0025164800000000, -0.0004938200000000, -0.0019246000000000 ] - [ -0.0001562000000000, -0.0001675500000000, 0.0028339500000000 ] - [ -0.0005242600000000, -0.0009006700000000, 0.0031387100000000 ] - [ 0.0020144500000000, -0.0006356000000000, -0.0019826100000000 ] - [ -0.0016031100000000, 0.0006002300000000, -0.0015534200000000 ] - [ 0.0017818900000000, -0.0005167100000000, 0.0001843900000000 ] - [ 0.0011339900000000, -0.0001673200000000, 0.0006574200000000 ] - [ -0.0022621800000000, -0.0012838900000000, -0.0010892100000000 ] - [ -0.0004153300000000, 0.0004092900000000, 0.0017763700000000 ] - [ -0.0006030000000000, 0.0003063700000000, -0.0007025100000000 ] - [ 0.0002418200000000, 0.0002776800000000, 0.0013029100000000 ] - [ 0.0000502600000000, 0.0003806100000000, -0.0011733100000000 ] - [ 0.0008057700000000, -0.0001448600000000, 0.0003397000000000 ] - [ -0.0002850300000000, 0.0003800900000000, -0.0002342500000000 ] - [ 0.0006735600000000, 0.0003594500000000, -0.0002532600000000 ] - [ -0.0004239600000000, -0.0001669600000000, -0.0008188000000000 ] - [ -0.0000927400000000, 0.0002404600000000, 0.0012041300000000 ] - [ 0.0000951700000000, -0.0003629300000000, -0.0011364900000000 ] - [ 0.0002348200000000, 0.0001475500000000, -0.0005477100000000 ] - [ 0.0000445100000000, -0.0004540000000000, 0.0017875700000000 ] - [ 0.0010423400000000, 0.0008921800000000, 0.0012860900000000 ] - [ -0.0006200200000000, 0.0003804500000000, -0.0010051100000000 ] - [ 0.0015351300000000, 0.0002278600000000, 0.0013568800000000 ] - [ -0.0001383800000000, 0.0007412800000000, -0.0009282800000000 ] - [ -0.0000498500000000, -0.0003911000000000, 0.0000113500000000 ] - [ 0.0004781900000000, -0.0006546500000000, -0.0000271700000000 ] - [ -0.0000009700000000, -0.0004670200000000, -0.0001004400000000 ] - [ -0.0005320900000000, -0.0007322800000000, -0.0000674400000000 ] - [ 0.0010994200000000, -0.0012246900000000, -0.0011223700000000 ] - [ -0.0004961900000000, 0.0008496200000000, 0.0004051100000000 ] - [ -0.0011532100000000, -0.0015401800000000, 0.0008803900000000 ] - [ 0.0004383200000000, 0.0005344100000000, -0.0006576200000000 ] - [ -0.0004489200000000, 0.0013432200000000, 0.0040001600000000 ] - [ -0.0004161500000000, -0.0003820000000000, -0.0018727800000000 ] - [ 0.0001795600000000, -0.0006122100000000, 0.0035518300000000 ] - [ 0.0002467200000000, 0.0010680700000000, -0.0023420400000000 ] - [ -0.0030034400000000, -0.0004515600000000, -0.0372862400000000 ] - [ -0.0002847800000000, -0.0003080400000000, 0.0014840100000000 ] - [ -0.0000096600000000, -0.0003092300000000, 0.0003049000000000 ] - [ -0.0000116300000000, 0.0009220400000000, 0.0003068500000000 ] - [ -0.0001666200000000, -0.0003033000000000, -0.0003246600000000 ] - [ 0.0001082100000000, -0.0003086900000000, 0.0003152600000000 ] - [ 0.0001700500000000, 0.0004821400000000, -0.0000440200000000 ] - [ 0.0001723400000000, 0.0001354600000000, -0.0000416500000000 ] - [ 0.0003159600000000, 0.0018462000000000, -0.0072296300000000 ] - [ -0.0005240700000000, -0.0005008900000000, 0.0034986000000000 ] - [ 0.0068796300000000, -0.0070192800000000, 0.0082327000000000 ] - [ -0.0044733500000000, 0.0016481800000000, 0.0035911600000000 ] - [ 0.0007451900000000, -0.0019856700000000, -0.0083766200000000 ] - [ -0.0001312700000000, 0.0003373200000000, 0.0023878500000000 ] - [ -0.0041080000000000, -0.0015180900000000, 0.0024818200000000 ] - [ 0.0071993900000000, 0.0071430900000000, 0.0070797700000000 ] - [ -0.0032638400000000, 0.0008085000000000, -0.0024430100000000 ] - [ 0.0004626100000000, -0.0004391100000000, 0.0027564600000000 ] - [ -0.0010710400000000, 0.0001887800000000, 0.0010613700000000 ] - [ 0.0010999000000000, -0.0001879900000000, 0.0001341000000000 ] - [ -0.0028861500000000, -0.0009699900000000, -0.0035515400000000 ] - [ 0.0008679000000000, 0.0002806600000000, 0.0016386800000000 ] - [ 0.0015014500000000, 0.0003409700000000, -0.0009838300000000 ] - [ -0.0006704700000000, -0.0000351000000000, -0.0000432000000000 ] - [ 0.0025702700000000, -0.0001345200000000, -0.0033359800000000 ] - [ -0.0007957600000000, -0.0001214100000000, 0.0019778000000000 ] - [ -0.0038139000000000, 0.0101673700000000, 0.0085806600000000 ] - [ -0.0038036300000000, -0.0098060600000000, 0.0085019200000000 ] - [ -0.0017566300000000, -0.0001194300000000, -0.0016868500000000 ] - [ 0.0010736700000000, -0.0001231100000000, 0.0022426500000000 ] - [ 0.0002266200000000, -0.0004633700000000, -0.0000047600000000 ] - [ 0.0002317800000000, 0.0007092800000000, -0.0000023800000000 ]- atom: 57 displacement: [ 0.0099999771553767, 0.0000000000000000, 0.0000213750308731 ] forces: - [ 0.0864370500000000, -0.0407417200000000, -0.0609576700000000 ] - [ 0.0014267400000000, 0.0001764500000000, 0.0008374900000000 ] - [ -0.0072332700000000, 0.0020761400000000, -0.0044352500000000 ] - [ -0.0023701200000000, -0.0000036400000000, -0.0009723000000000 ] - [ -0.0063954800000000, 0.0015755100000000, 0.0017346200000000 ] - [ -0.0007240600000000, -0.0005578500000000, -0.0031382400000000 ] - [ -0.0011771900000000, -0.0009091700000000, 0.0098737900000000 ] - [ 0.0329969800000000, -0.0071386000000000, 0.0128240300000000 ] - [ 0.0619536300000000, 0.0779147100000000, 0.0198694600000000 ] - [ -0.0000079000000000, -0.0003325400000000, 0.0011724800000000 ] - [ -0.0074901900000000, 0.0007603100000000, -0.0002160000000000 ] - [ -0.0011686300000000, 0.0013029800000000, -0.0011984900000000 ] - [ -0.0034973900000000, -0.0021212700000000, -0.0000275500000000 ] - [ -0.0002692400000000, 0.0002923100000000, -0.0015686900000000 ] - [ -0.0032359400000000, 0.0093815400000000, 0.0055637800000000 ] - [ 0.0015377900000000, -0.0007102000000000, -0.0005284500000000 ] - [ 0.0134661700000000, -0.0016053400000000, 0.0036880400000000 ] - [ 0.0039391900000000, -0.0023677900000000, 0.0064550100000000 ] - [ -0.0091643700000000, -0.0038154200000000, -0.0045573700000000 ] - [ -0.0028826500000000, -0.0006102200000000, -0.0009869500000000 ] - [ -0.0109086400000000, 0.0016288800000000, 0.0014161900000000 ] - [ -0.0028798800000000, -0.0014079700000000, -0.0070997000000000 ] - [ 0.2199545600000000, 0.0047543400000000, 0.0527076800000000 ] - [ 0.0018629800000000, -0.0003959500000000, 0.0018301700000000 ] - [ -0.0019303800000000, 0.0010086300000000, 0.0005243500000000 ] - [ -0.0006697800000000, 0.0000928800000000, -0.0006287000000000 ] - [ 0.0021534800000000, -0.0002276800000000, 0.0005765000000000 ] - [ 0.0014317100000000, 0.0016737300000000, -0.0001577200000000 ] - [ 0.0034246900000000, -0.0009132200000000, 0.0000298500000000 ] - [ 0.0003982400000000, 0.0011388300000000, 0.0011667600000000 ] - [ -0.0003019300000000, 0.0013100400000000, -0.0013182200000000 ] - [ -0.0019947400000000, -0.0012635700000000, 0.0009211200000000 ] - [ -0.0076302500000000, -0.0057579000000000, 0.0006296300000000 ] - [ -0.0003209800000000, 0.0003772100000000, -0.0007467700000000 ] - [ 0.0059202200000000, -0.0082247700000000, 0.0004826700000000 ] - [ 0.0010241400000000, 0.0004472800000000, 0.0007570200000000 ] - [ 0.0093923700000000, 0.0056375600000000, -0.0031706800000000 ] - [ -0.0000956400000000, 0.0027145900000000, 0.0049400100000000 ] - [ -0.0071590100000000, 0.0055910400000000, -0.0028017900000000 ] - [ -0.0028762300000000, 0.0006397700000000, -0.0003850200000000 ] - [ -0.0028210800000000, 0.0009381800000000, -0.0005880100000000 ] - [ -0.0024217300000000, -0.0018605900000000, -0.0034407000000000 ] - [ 0.0015591400000000, -0.0023047400000000, 0.0044568200000000 ] - [ 0.0019178100000000, -0.0003789600000000, -0.0005017400000000 ] - [ 0.0031529800000000, -0.0032983800000000, -0.0000656200000000 ] - [ 0.0000664100000000, 0.0008366300000000, 0.0016421700000000 ] - [ -0.0037222000000000, -0.0013681800000000, -0.0006263300000000 ] - [ -0.0004161400000000, 0.0003824600000000, -0.0012991700000000 ] - [ 0.0036570600000000, -0.0074341200000000, 0.0016884300000000 ] - [ 0.0004697600000000, -0.0004018800000000, -0.0001886200000000 ] - [ 0.0035502600000000, 0.0022599300000000, -0.0033614600000000 ] - [ 0.0000896600000000, 0.0021020300000000, 0.0074028500000000 ] - [ 0.0057688400000000, -0.0073043100000000, -0.0014197300000000 ] - [ -0.0001267000000000, -0.0007681900000000, 0.0006574500000000 ] - [ -0.0006386200000000, 0.0011267000000000, 0.0011620900000000 ] - [ 0.0005206100000000, 0.0008076800000000, -0.0007475100000000 ] - [ -0.4448400300000000, -0.0491957400000000, -0.0305056800000000 ] - [ -0.0026852600000000, 0.0029952000000000, -0.0051178600000000 ] - [ -0.0075109000000000, -0.0156104200000000, -0.0282565200000000 ] - [ -0.0076085200000000, 0.0029450400000000, -0.0063905500000000 ] - [ 0.0177322800000000, -0.0018339000000000, 0.0001234900000000 ] - [ 0.0046574100000000, 0.0001319200000000, 0.0028149400000000 ] - [ 0.0105162300000000, -0.0001907000000000, -0.0005518700000000 ] - [ 0.0028737800000000, -0.0025356800000000, 0.0065599700000000 ] - [ 0.0056616100000000, 0.0035874500000000, 0.0010988700000000 ] - [ 0.0008418700000000, -0.0003185300000000, 0.0025560900000000 ] - [ 0.0044125500000000, -0.0055921000000000, 0.0026177400000000 ] - [ 0.0044230100000000, -0.0003271800000000, 0.0020652200000000 ] - [ -0.0085321700000000, 0.0057972800000000, -0.0025585400000000 ] - [ -0.0015718100000000, -0.0007061300000000, -0.0023106700000000 ] - [ -0.0086314500000000, -0.0041380400000000, -0.0044773000000000 ] - [ -0.0047842300000000, -0.0039324400000000, -0.0024169100000000 ] - [ 0.0148892600000000, 0.0183259900000000, -0.0013099200000000 ] - [ 0.0010761600000000, -0.0003790800000000, 0.0003920200000000 ] - [ 0.0054941600000000, -0.0016977700000000, -0.0021325700000000 ] - [ -0.0013049600000000, 0.0010115100000000, 0.0024719100000000 ] - [ 0.0272732200000000, 0.0273599900000000, -0.0071866300000000 ] - [ -0.0016828900000000, 0.0015704800000000, 0.0001020700000000 ] - [ 0.0075926700000000, -0.0022689500000000, 0.0398840400000000 ] - [ 0.0061659200000000, 0.0002776300000000, -0.0053473700000000 ]- atom: 57 displacement: [ -0.0099999771553767, 0.0000000000000000, -0.0000213750308731 ] forces: - [ -0.0877598900000000, 0.0429180900000000, 0.0646355300000000 ] - [ -0.0013096600000000, 0.0000427700000000, -0.0003064700000000 ] - [ 0.0072240500000000, -0.0018906900000000, 0.0039283900000000 ] - [ 0.0022846600000000, 0.0002301100000000, 0.0003914600000000 ] - [ 0.0063363700000000, -0.0018204900000000, -0.0023500100000000 ] - [ 0.0006206500000000, 0.0003338200000000, 0.0025835400000000 ] - [ 0.0012549800000000, 0.0006755600000000, -0.0092591600000000 ] - [ -0.0326315500000000, 0.0063469900000000, -0.0112689800000000 ] - [ -0.0618992900000000, -0.0780459700000000, -0.0201723700000000 ] - [ -0.0004533200000000, 0.0015386600000000, -0.0012445600000000 ] - [ 0.0079513900000000, 0.0005132400000000, 0.0002860000000000 ] - [ 0.0016264000000000, -0.0000878500000000, 0.0012727500000000 ] - [ 0.0039599500000000, 0.0009016800000000, 0.0000974900000000 ] - [ 0.0007137700000000, -0.0015326100000000, 0.0016539800000000 ] - [ 0.0027587500000000, -0.0105498100000000, -0.0056287500000000 ] - [ -0.0020009900000000, -0.0004423900000000, 0.0004247700000000 ] - [ -0.0128938400000000, 0.0009646900000000, -0.0042291800000000 ] - [ -0.0033364700000000, 0.0017003200000000, -0.0069658300000000 ] - [ 0.0086388800000000, 0.0031943200000000, 0.0050978000000000 ] - [ 0.0023395100000000, -0.0000430100000000, 0.0015504400000000 ] - [ 0.0103639200000000, -0.0009964900000000, -0.0008964200000000 ] - [ 0.0023336300000000, 0.0020536500000000, 0.0076471600000000 ] - [ -0.2053299000000000, -0.0032451500000000, -0.0478840500000000 ] - [ -0.0012948100000000, 0.0010336900000000, -0.0023436200000000 ] - [ 0.0020206700000000, -0.0007810100000000, 0.0000452500000000 ] - [ 0.0007560900000000, 0.0001376800000000, 0.0012117000000000 ] - [ -0.0022282500000000, 0.0004640100000000, -0.0011609000000000 ] - [ -0.0015211100000000, -0.0014508300000000, -0.0004115800000000 ] - [ -0.0035016400000000, 0.0006757700000000, -0.0006063100000000 ] - [ -0.0004835200000000, -0.0013532800000000, -0.0017315000000000 ] - [ 0.0003909300000000, -0.0015401600000000, 0.0018961200000000 ] - [ 0.0020805600000000, 0.0010400800000000, -0.0003437500000000 ] - [ 0.0071719200000000, 0.0069572000000000, -0.0007083800000000 ] - [ -0.0001448100000000, 0.0008311900000000, 0.0006760200000000 ] - [ -0.0054281600000000, 0.0094056800000000, -0.0004034500000000 ] - [ -0.0005557900000000, 0.0007630500000000, -0.0006775400000000 ] - [ -0.0089133100000000, -0.0068558500000000, 0.0032462300000000 ] - [ 0.0005656500000000, -0.0038845300000000, -0.0048166600000000 ] - [ 0.0067095700000000, -0.0068174200000000, 0.0027168100000000 ] - [ 0.0024064400000000, -0.0018370600000000, 0.0003195900000000 ] - [ 0.0033720500000000, -0.0015776900000000, 0.0000512200000000 ] - [ 0.0029605600000000, 0.0012244400000000, 0.0029006700000000 ] - [ -0.0021294600000000, 0.0016594900000000, -0.0039161700000000 ] - [ -0.0024625900000000, -0.0002627500000000, 0.0010298600000000 ] - [ -0.0037141900000000, 0.0039229600000000, 0.0005905700000000 ] - [ -0.0006197300000000, -0.0001943900000000, -0.0011077100000000 ] - [ 0.0042695700000000, 0.0020068700000000, 0.0000889800000000 ] - [ 0.0009651100000000, 0.0002573600000000, 0.0007680200000000 ] - [ -0.0036450800000000, 0.0068675800000000, -0.0016867400000000 ] - [ -0.0004650800000000, -0.0002319300000000, 0.0001919600000000 ] - [ -0.0035535800000000, -0.0016374500000000, 0.0033870900000000 ] - [ -0.0000466400000000, -0.0014806300000000, -0.0074335000000000 ] - [ -0.0057173300000000, 0.0066140000000000, 0.0014296900000000 ] - [ 0.0001266300000000, 0.0001365300000000, -0.0006665300000000 ] - [ 0.0006369200000000, -0.0004981600000000, -0.0011623400000000 ] - [ -0.0005229700000000, -0.0001721300000000, 0.0007471600000000 ] - [ 0.4306574700000000, 0.0479733500000000, 0.0221775000000000 ] - [ 0.0022227500000000, -0.0031813500000000, 0.0062063000000000 ] - [ 0.0070365700000000, 0.0158433900000000, 0.0293951800000000 ] - [ 0.0070316700000000, -0.0027637700000000, 0.0075150000000000 ] - [ -0.0173948400000000, 0.0016015800000000, -0.0011597700000000 ] - [ -0.0042206800000000, -0.0003468300000000, -0.0039177300000000 ] - [ -0.0101099000000000, 0.0004193900000000, -0.0005108600000000 ] - [ -0.0024195000000000, 0.0028077900000000, -0.0077515400000000 ] - [ -0.0060913500000000, -0.0037923700000000, 0.0000035100000000 ] - [ -0.0012746600000000, 0.0001120200000000, -0.0014709000000000 ] - [ -0.0048514800000000, 0.0058004300000000, -0.0015165100000000 ] - [ -0.0048433500000000, 0.0005175100000000, -0.0009796600000000 ] - [ 0.0089350000000000, -0.0059951100000000, 0.0014680600000000 ] - [ 0.0020037100000000, 0.0004992500000000, 0.0012047800000000 ] - [ 0.0090659500000000, 0.0043755000000000, 0.0033652700000000 ] - [ 0.0051802900000000, 0.0040990600000000, 0.0013226600000000 ] - [ -0.0147835900000000, -0.0185723200000000, 0.0012977900000000 ] - [ -0.0010712100000000, 0.0001988100000000, -0.0003905700000000 ] - [ -0.0054774500000000, 0.0018777000000000, 0.0021347300000000 ] - [ 0.0013394600000000, -0.0008361200000000, -0.0024657700000000 ] - [ -0.0271695400000000, -0.0274501800000000, 0.0072499100000000 ] - [ 0.0016816200000000, -0.0017518800000000, -0.0001227600000000 ] - [ -0.0075698200000000, 0.0024721300000000, -0.0398439400000000 ] - [ -0.0061537500000000, -0.0000897300000000, 0.0053054800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0436305200000000, 0.0620219400000000, 0.0515400400000000 ] - [ -0.0033161600000000, 0.0020251600000000, 0.0087713100000000 ] - [ 0.0026537500000000, 0.0038584600000000, -0.0009657800000000 ] - [ 0.0004303800000000, 0.0003771200000000, -0.0000726200000000 ] - [ 0.0018332000000000, 0.0019660700000000, 0.0006743000000000 ] - [ 0.0012256400000000, 0.0007388800000000, 0.0011093800000000 ] - [ 0.0017686700000000, 0.0008470900000000, -0.0070281200000000 ] - [ -0.0082693500000000, 0.0713372200000000, -0.0703719900000000 ] - [ 0.0666725000000000, 0.2248366900000000, 0.0460129800000000 ] - [ 0.0004728300000000, 0.0041477100000000, 0.0002083400000000 ] - [ -0.0104053700000000, 0.0082125400000000, 0.0013925900000000 ] - [ -0.0001265800000000, 0.0022277700000000, -0.0005071900000000 ] - [ -0.0001663600000000, -0.0023911400000000, 0.0005636300000000 ] - [ 0.0007901400000000, -0.0035261800000000, 0.0004861200000000 ] - [ 0.0038285200000000, -0.0092095000000000, -0.0026072200000000 ] - [ 0.0021594100000000, -0.0092694000000000, 0.0026757200000000 ] - [ -0.0056152800000000, -0.0013954600000000, -0.0073052700000000 ] - [ -0.0097409800000000, -0.0009815400000000, 0.0010485000000000 ] - [ -0.0001727200000000, 0.0004479000000000, -0.0000875300000000 ] - [ -0.0005436000000000, 0.0000562100000000, -0.0001943400000000 ] - [ -0.0022531400000000, 0.0030650500000000, -0.0001835700000000 ] - [ -0.0006005300000000, 0.0016473000000000, 0.0003980300000000 ] - [ 0.0079824100000000, 0.0373638200000000, 0.0008233400000000 ] - [ -0.0015692000000000, 0.0022394900000000, -0.0013004100000000 ] - [ -0.0005981500000000, -0.0003921100000000, 0.0008020800000000 ] - [ -0.0004721000000000, -0.0009809600000000, -0.0014476900000000 ] - [ 0.0016078300000000, -0.0042250800000000, -0.0006282300000000 ] - [ -0.0000197000000000, -0.0021615100000000, 0.0023005300000000 ] - [ 0.0027140200000000, -0.0065948100000000, 0.0005023400000000 ] - [ 0.0004618700000000, -0.0014421100000000, -0.0013393100000000 ] - [ 0.0001261100000000, -0.0006347300000000, 0.0006825300000000 ] - [ -0.0014236400000000, -0.0011830700000000, 0.0003163200000000 ] - [ -0.0024381600000000, -0.0017532300000000, -0.0003596300000000 ] - [ -0.0011833900000000, -0.0011211900000000, -0.0002695600000000 ] - [ -0.0030214900000000, -0.0089584500000000, -0.0002957000000000 ] - [ 0.0003305100000000, -0.0016827700000000, 0.0000180800000000 ] - [ 0.0039830500000000, 0.0028850800000000, 0.0054767400000000 ] - [ 0.0041746200000000, 0.0021305300000000, -0.0032161500000000 ] - [ -0.0011160600000000, 0.0012530900000000, 0.0000858200000000 ] - [ -0.0021025000000000, 0.0016658700000000, -0.0008357500000000 ] - [ -0.0001450500000000, -0.0006517900000000, 0.0004168900000000 ] - [ -0.0045542400000000, -0.0045406100000000, -0.0076062200000000 ] - [ -0.0018727200000000, -0.0066870300000000, 0.0093612900000000 ] - [ 0.0002136300000000, -0.0027984200000000, -0.0037123400000000 ] - [ 0.0025099200000000, -0.0102062300000000, -0.0016006300000000 ] - [ -0.0001848700000000, -0.0011962300000000, 0.0007163300000000 ] - [ -0.0045109600000000, -0.0058695800000000, 0.0020602800000000 ] - [ 0.0003259500000000, -0.0008192700000000, -0.0006748800000000 ] - [ -0.0074595300000000, 0.0079907000000000, -0.0003255000000000 ] - [ -0.0006961900000000, 0.0007521200000000, -0.0006571900000000 ] - [ -0.0001936100000000, -0.0031720000000000, -0.0017235300000000 ] - [ 0.0009351200000000, -0.0057191700000000, 0.0077156400000000 ] - [ -0.0047528300000000, -0.0001716300000000, -0.0005700000000000 ] - [ -0.0000924200000000, -0.0008383000000000, -0.0004064900000000 ] - [ 0.0005443000000000, 0.0020439300000000, 0.0004582800000000 ] - [ 0.0005268400000000, 0.0017293300000000, 0.0000479800000000 ] - [ -0.0438562700000000, -0.4394251500000000, -0.0307529200000000 ] - [ 0.0028624100000000, -0.0077121200000000, 0.0009399400000000 ] - [ -0.0031704700000000, 0.0193129000000000, 0.0281633500000000 ] - [ 0.0155539100000000, 0.0193228900000000, -0.0260690100000000 ] - [ 0.0019439500000000, -0.0119634600000000, 0.0005501900000000 ] - [ -0.0000200900000000, -0.0027778000000000, -0.0014274700000000 ] - [ -0.0000833900000000, 0.0015577100000000, -0.0003277500000000 ] - [ -0.0024461600000000, 0.0010268100000000, -0.0011327900000000 ] - [ 0.0034876000000000, 0.0033731000000000, 0.0011474600000000 ] - [ -0.0004336300000000, 0.0024160500000000, 0.0011421100000000 ] - [ 0.0002124400000000, -0.0004797500000000, -0.0005860400000000 ] - [ 0.0054819500000000, -0.0004852300000000, 0.0038921600000000 ] - [ -0.0057094900000000, 0.0176910500000000, -0.0011813700000000 ] - [ 0.0008175100000000, 0.0038511700000000, -0.0012555600000000 ] - [ -0.0040354300000000, 0.0065445800000000, -0.0118345100000000 ] - [ -0.0038069500000000, 0.0030247400000000, 0.0046954900000000 ] - [ 0.0354444900000000, 0.0345956100000000, -0.0057111700000000 ] - [ -0.0002905600000000, -0.0011011700000000, 0.0015923900000000 ] - [ -0.0005641400000000, 0.0080418000000000, -0.0027864000000000 ] - [ -0.0028366600000000, 0.0105079000000000, 0.0032889200000000 ] - [ 0.0131739900000000, 0.0001263800000000, 0.0033503000000000 ] - [ 0.0018318700000000, 0.0006241400000000, 0.0026132200000000 ] - [ -0.0000899700000000, -0.0085222700000000, 0.0005818300000000 ] - [ 0.0015092600000000, -0.0068434600000000, 0.0007350600000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0423503000000000, -0.0615800300000000, -0.0494090300000000 ] - [ 0.0034254200000000, -0.0018032700000000, -0.0082332200000000 ] - [ -0.0027465600000000, -0.0036153700000000, 0.0003832900000000 ] - [ -0.0005200900000000, -0.0001476700000000, -0.0005044200000000 ] - [ -0.0019341900000000, -0.0021880300000000, -0.0012471200000000 ] - [ -0.0013216900000000, -0.0009660900000000, -0.0016931100000000 ] - [ -0.0016864500000000, -0.0010768000000000, 0.0076574200000000 ] - [ 0.0080431200000000, -0.0707457200000000, 0.0680832500000000 ] - [ -0.0737672000000000, -0.2375226100000000, -0.0496341200000000 ] - [ -0.0009310200000000, -0.0029463700000000, -0.0002823500000000 ] - [ 0.0108632600000000, -0.0069850000000000, -0.0013171300000000 ] - [ 0.0005887200000000, -0.0010211200000000, 0.0005817200000000 ] - [ 0.0006282400000000, 0.0011839300000000, -0.0004854500000000 ] - [ -0.0003214800000000, 0.0023238600000000, -0.0004059500000000 ] - [ -0.0042707900000000, 0.0080241200000000, 0.0025107200000000 ] - [ -0.0026153200000000, 0.0081000400000000, -0.0027377300000000 ] - [ 0.0061820200000000, 0.0007790200000000, 0.0067824900000000 ] - [ 0.0103073400000000, 0.0003642400000000, -0.0015732200000000 ] - [ -0.0003791900000000, -0.0010715500000000, 0.0006201700000000 ] - [ -0.0000112900000000, -0.0006955500000000, 0.0007282700000000 ] - [ 0.0017016600000000, -0.0024171800000000, 0.0007097600000000 ] - [ 0.0000512100000000, -0.0010060600000000, 0.0001462300000000 ] - [ -0.0087297100000000, -0.0369575400000000, -0.0017934700000000 ] - [ 0.0021270000000000, -0.0016046900000000, 0.0007716100000000 ] - [ 0.0006751700000000, 0.0006167900000000, -0.0002283000000000 ] - [ 0.0005580700000000, 0.0012075200000000, 0.0020195200000000 ] - [ -0.0017024200000000, 0.0044397900000000, 0.0000910600000000 ] - [ -0.0000606600000000, 0.0023973100000000, -0.0028906400000000 ] - [ -0.0027853500000000, 0.0063637200000000, -0.0011118900000000 ] - [ -0.0005519300000000, 0.0012172100000000, 0.0007736400000000 ] - [ -0.0000427900000000, 0.0004033400000000, -0.0001097200000000 ] - [ 0.0015032500000000, 0.0009504400000000, 0.0002617300000000 ] - [ 0.0019619600000000, 0.0029679400000000, 0.0002825100000000 ] - [ 0.0007235000000000, 0.0023379100000000, 0.0001907000000000 ] - [ 0.0033879300000000, 0.0100781800000000, 0.0003820600000000 ] - [ 0.0001271800000000, 0.0029059100000000, 0.0000578900000000 ] - [ -0.0035566700000000, -0.0041398100000000, -0.0054484200000000 ] - [ -0.0037399600000000, -0.0033682500000000, 0.0033142600000000 ] - [ 0.0006609400000000, -0.0024856700000000, -0.0001595300000000 ] - [ 0.0016356600000000, -0.0028779300000000, 0.0007588200000000 ] - [ 0.0006927200000000, 0.0000066600000000, -0.0009520000000000 ] - [ 0.0051010800000000, 0.0038890600000000, 0.0070492200000000 ] - [ 0.0013641100000000, 0.0060614800000000, -0.0088124500000000 ] - [ -0.0007532300000000, 0.0021577900000000, 0.0042659100000000 ] - [ -0.0030144700000000, 0.0108108200000000, 0.0021524700000000 ] - [ -0.0003579400000000, 0.0018369600000000, -0.0001802200000000 ] - [ 0.0050375700000000, 0.0064759800000000, -0.0025841000000000 ] - [ 0.0002250500000000, 0.0014585700000000, 0.0001434400000000 ] - [ 0.0073747100000000, -0.0085806000000000, 0.0003262800000000 ] - [ 0.0006970300000000, -0.0013892900000000, 0.0006575600000000 ] - [ 0.0001936900000000, 0.0038152500000000, 0.0017209600000000 ] - [ -0.0009452000000000, 0.0063795700000000, -0.0077209100000000 ] - [ 0.0048040700000000, -0.0004518200000000, 0.0005693300000000 ] - [ 0.0000956600000000, 0.0002066700000000, 0.0004102500000000 ] - [ -0.0005354700000000, -0.0014186700000000, -0.0004380900000000 ] - [ -0.0005215500000000, -0.0011010400000000, -0.0000515700000000 ] - [ 0.0532908300000000, 0.4525579300000000, 0.0372693800000000 ] - [ -0.0033153000000000, 0.0075321100000000, 0.0001429900000000 ] - [ 0.0026538300000000, -0.0191887100000000, -0.0269581300000000 ] - [ -0.0160137400000000, -0.0191784900000000, 0.0270137600000000 ] - [ -0.0014851200000000, 0.0117569200000000, -0.0016347700000000 ] - [ 0.0004569700000000, 0.0025759800000000, 0.0003408500000000 ] - [ 0.0005309800000000, -0.0013591200000000, -0.0007663900000000 ] - [ 0.0028960200000000, -0.0008354200000000, 0.0000467600000000 ] - [ -0.0038931800000000, -0.0035803000000000, -0.0000523700000000 ] - [ -0.0000030100000000, -0.0026303600000000, -0.0000459000000000 ] - [ -0.0006392700000000, 0.0007045300000000, 0.0016826000000000 ] - [ -0.0059007200000000, 0.0006991600000000, -0.0027959200000000 ] - [ 0.0060828200000000, -0.0178352100000000, 0.0000455500000000 ] - [ -0.0003880500000000, -0.0040736900000000, 0.0001660900000000 ] - [ 0.0044321300000000, -0.0063538600000000, 0.0108236000000000 ] - [ 0.0042482500000000, -0.0028065400000000, -0.0058379900000000 ] - [ -0.0355490400000000, -0.0348642700000000, 0.0056595000000000 ] - [ 0.0002855300000000, 0.0009348200000000, -0.0016018700000000 ] - [ 0.0005475600000000, -0.0078671100000000, 0.0027768600000000 ] - [ 0.0028151600000000, -0.0103295700000000, -0.0033049600000000 ] - [ -0.0130691700000000, -0.0004234500000000, -0.0033624200000000 ] - [ -0.0018290400000000, -0.0008070000000000, -0.0026156300000000 ] - [ 0.0000615700000000, 0.0087400100000000, -0.0006607900000000 ] - [ -0.0015010200000000, 0.0070352800000000, -0.0007291800000000 ]- atom: 57 displacement: [ -0.0029993285232929, 0.0000000000000000, 0.0095396031578552 ] forces: - [ -0.0928908200000000, 0.0640986700000000, 0.1245634300000000 ] - [ 0.0054080300000000, -0.0022219100000000, -0.0155029500000000 ] - [ -0.0030006800000000, -0.0010130800000000, 0.0053227300000000 ] - [ 0.0007279700000000, 0.0008229800000000, -0.0031380400000000 ] - [ 0.0047821900000000, 0.0000919300000000, 0.0008818300000000 ] - [ -0.0027737800000000, -0.0007650600000000, -0.0041786600000000 ] - [ 0.0045205400000000, 0.0019424800000000, -0.0160458200000000 ] - [ 0.0038614100000000, -0.0604653800000000, 0.1303382000000000 ] - [ -0.0041055100000000, 0.0165061000000000, 0.0380594800000000 ] - [ 0.0010480900000000, 0.0011365200000000, -0.0040138800000000 ] - [ 0.0008200500000000, 0.0027838900000000, 0.0031546800000000 ] - [ -0.0001830200000000, 0.0000282500000000, -0.0021975100000000 ] - [ 0.0021298600000000, -0.0004423100000000, -0.0006890000000000 ] - [ -0.0024036700000000, 0.0001204700000000, 0.0001338200000000 ] - [ 0.0062060600000000, -0.0168551400000000, -0.0071907000000000 ] - [ -0.0015809700000000, 0.0122360900000000, -0.0074662800000000 ] - [ -0.0107701500000000, -0.0041590000000000, -0.0139351600000000 ] - [ 0.0155977000000000, 0.0026234400000000, -0.0010712200000000 ] - [ 0.0003972000000000, -0.0009866600000000, 0.0023251600000000 ] - [ -0.0003441700000000, 0.0002003100000000, -0.0021855300000000 ] - [ 0.0008702800000000, 0.0000149400000000, 0.0037551200000000 ] - [ -0.0024523500000000, 0.0005983900000000, -0.0022417300000000 ] - [ -0.0089246700000000, -0.0011533700000000, 0.0368334800000000 ] - [ 0.0013457600000000, 0.0009233100000000, -0.0055834000000000 ] - [ 0.0001082700000000, 0.0007561000000000, 0.0014933200000000 ] - [ -0.0001434300000000, -0.0004257100000000, -0.0010528400000000 ] - [ -0.0003424000000000, -0.0012124700000000, 0.0018744200000000 ] - [ 0.0007722000000000, 0.0021024900000000, -0.0031467700000000 ] - [ -0.0009050100000000, 0.0021376800000000, 0.0037299500000000 ] - [ 0.0008636100000000, -0.0021017700000000, -0.0037119900000000 ] - [ -0.0003726400000000, 0.0004099900000000, -0.0009092800000000 ] - [ 0.0002659800000000, -0.0005182200000000, 0.0015276400000000 ] - [ 0.0005537800000000, 0.0010341700000000, 0.0015175500000000 ] - [ -0.0016550000000000, -0.0003169200000000, -0.0016208100000000 ] - [ -0.0001629700000000, 0.0019517100000000, 0.0052514900000000 ] - [ 0.0011088400000000, -0.0000684700000000, -0.0032098600000000 ] - [ -0.0046610800000000, 0.0053944100000000, -0.0046729200000000 ] - [ 0.0051074600000000, -0.0043301800000000, -0.0030614100000000 ] - [ -0.0019649500000000, 0.0007819900000000, 0.0002776500000000 ] - [ 0.0012540000000000, -0.0018523500000000, -0.0003830300000000 ] - [ 0.0011089000000000, -0.0009345000000000, -0.0017299100000000 ] - [ -0.0006790000000000, 0.0000410100000000, 0.0007864700000000 ] - [ 0.0006487200000000, 0.0008489100000000, 0.0029962400000000 ] - [ -0.0008060000000000, -0.0010065200000000, -0.0016712100000000 ] - [ -0.0006854000000000, 0.0011597900000000, 0.0034336600000000 ] - [ 0.0004794300000000, -0.0005839400000000, -0.0031932100000000 ] - [ 0.0008398000000000, -0.0009716900000000, 0.0025666100000000 ] - [ -0.0009359300000000, 0.0007630700000000, -0.0026828200000000 ] - [ -0.0003512700000000, 0.0028224300000000, -0.0080877300000000 ] - [ -0.0001858600000000, -0.0006066900000000, 0.0029889000000000 ] - [ -0.0046770400000000, -0.0030459100000000, 0.0029219900000000 ] - [ 0.0075130300000000, 0.0076341900000000, 0.0077891100000000 ] - [ -0.0017017300000000, 0.0005566900000000, -0.0025551000000000 ] - [ 0.0002838300000000, -0.0004290200000000, 0.0020816400000000 ] - [ 0.0011681300000000, 0.0012929200000000, -0.0004706000000000 ] - [ -0.0009467200000000, -0.0005641300000000, 0.0004871900000000 ] - [ 0.1109153600000000, -0.0240400900000000, -0.3760948300000000 ] - [ -0.0049228700000000, -0.0006482200000000, 0.0174720400000000 ] - [ -0.0048833300000000, 0.0302807900000000, 0.0518423100000000 ] - [ -0.0256790900000000, -0.0269205900000000, 0.0450936800000000 ] - [ -0.0044016500000000, -0.0006326800000000, -0.0090242700000000 ] - [ 0.0020889800000000, 0.0006750100000000, 0.0057143700000000 ] - [ -0.0029018400000000, 0.0004034400000000, 0.0022811800000000 ] - [ 0.0062654800000000, 0.0003399000000000, -0.0009768900000000 ] - [ -0.0014488600000000, -0.0006397100000000, -0.0020710400000000 ] - [ 0.0013808300000000, 0.0005321500000000, 0.0035464800000000 ] - [ -0.0001541700000000, -0.0013827500000000, 0.0004604800000000 ] - [ 0.0003748300000000, 0.0013035600000000, 0.0006407200000000 ] - [ 0.0009226100000000, -0.0012916800000000, -0.0068260000000000 ] - [ -0.0009436100000000, 0.0007559000000000, 0.0056408400000000 ] - [ -0.0008843100000000, -0.0094935500000000, -0.0020168300000000 ] - [ -0.0000923400000000, 0.0062896900000000, 0.0018597000000000 ] - [ 0.0022996600000000, -0.0014341500000000, -0.0067253800000000 ] - [ -0.0009217400000000, 0.0002885300000000, 0.0047812500000000 ] - [ -0.0064323500000000, 0.0052118700000000, 0.0013862900000000 ] - [ 0.0053372800000000, -0.0056847300000000, -0.0006577600000000 ] - [ -0.0062325800000000, -0.0014177300000000, -0.0114505700000000 ] - [ 0.0020492200000000, 0.0001704500000000, 0.0094640400000000 ] - [ 0.0173895000000000, -0.0005820800000000, 0.0033852100000000 ] - [ -0.0083099400000000, 0.0011318000000000, 0.0027826200000000 ]- atom: 57 displacement: [ 0.0029993285232929, 0.0000000000000000, -0.0095396031578552 ] forces: - [ 0.0871541300000000, -0.0588403700000000, -0.1175681000000000 ] - [ -0.0052846000000000, 0.0024181300000000, 0.0160883400000000 ] - [ 0.0028700900000000, 0.0012414500000000, -0.0059198900000000 ] - [ -0.0008428000000000, -0.0006063700000000, 0.0025604700000000 ] - [ -0.0048969100000000, -0.0003145600000000, -0.0014556300000000 ] - [ 0.0026563700000000, 0.0005358800000000, 0.0035828200000000 ] - [ -0.0043998200000000, -0.0021872700000000, 0.0166503800000000 ] - [ -0.0048518900000000, 0.0651930400000000, -0.1368709200000000 ] - [ 0.0041184000000000, -0.0138257200000000, -0.0376461100000000 ] - [ -0.0015143800000000, 0.0000343600000000, 0.0039388100000000 ] - [ -0.0003717400000000, -0.0016064800000000, -0.0030655700000000 ] - [ 0.0006640900000000, 0.0011348000000000, 0.0022694000000000 ] - [ -0.0016526400000000, -0.0007233400000000, 0.0007678300000000 ] - [ 0.0028736700000000, -0.0012803800000000, -0.0000708100000000 ] - [ -0.0066722800000000, 0.0157534900000000, 0.0071460300000000 ] - [ 0.0011286700000000, -0.0133381200000000, 0.0073597700000000 ] - [ 0.0113581100000000, 0.0034677300000000, 0.0134106600000000 ] - [ -0.0150199100000000, -0.0033285000000000, 0.0005630300000000 ] - [ -0.0009920000000000, 0.0003266500000000, -0.0018026000000000 ] - [ -0.0002812700000000, -0.0008701900000000, 0.0026736100000000 ] - [ -0.0014812700000000, 0.0006448300000000, -0.0032757600000000 ] - [ 0.0018374500000000, 0.0000640800000000, 0.0027451300000000 ] - [ 0.0081782600000000, 0.0018353600000000, -0.0377967000000000 ] - [ -0.0007436300000000, -0.0002667500000000, 0.0050812900000000 ] - [ 0.0000054600000000, -0.0005305300000000, -0.0009016400000000 ] - [ 0.0002554200000000, 0.0006483900000000, 0.0016271800000000 ] - [ 0.0002370500000000, 0.0014548900000000, -0.0024807300000000 ] - [ -0.0008734900000000, -0.0018522700000000, 0.0025557000000000 ] - [ 0.0007878200000000, -0.0023439800000000, -0.0042752400000000 ] - [ -0.0009773300000000, 0.0018982600000000, 0.0031348100000000 ] - [ 0.0004821100000000, -0.0006309400000000, 0.0014934900000000 ] - [ -0.0001537500000000, 0.0003019700000000, -0.0009521800000000 ] - [ -0.0010195300000000, 0.0001424700000000, -0.0015941900000000 ] - [ 0.0011678100000000, 0.0014719000000000, 0.0015426700000000 ] - [ 0.0006462100000000, -0.0007626000000000, -0.0051783900000000 ] - [ -0.0006293600000000, 0.0012329500000000, 0.0032778300000000 ] - [ 0.0050612200000000, -0.0064683300000000, 0.0046933000000000 ] - [ -0.0046928400000000, 0.0032323600000000, 0.0031704500000000 ] - [ 0.0014842400000000, -0.0019516300000000, -0.0003346100000000 ] - [ -0.0017540100000000, 0.0007008800000000, 0.0003026800000000 ] - [ -0.0005011300000000, 0.0002750200000000, 0.0012375500000000 ] - [ 0.0012719200000000, -0.0007081000000000, -0.0013078400000000 ] - [ -0.0012369900000000, -0.0014945300000000, -0.0024584400000000 ] - [ 0.0002168300000000, 0.0003652700000000, 0.0021699400000000 ] - [ 0.0000860300000000, -0.0005023700000000, -0.0029377800000000 ] - [ -0.0010759900000000, 0.0012532400000000, 0.0037006600000000 ] - [ -0.0002468400000000, 0.0016240600000000, -0.0030565800000000 ] - [ 0.0015392500000000, -0.0000944900000000, 0.0021729200000000 ] - [ 0.0003648100000000, -0.0034558800000000, 0.0080800200000000 ] - [ 0.0001824200000000, -0.0000158900000000, -0.0029883600000000 ] - [ 0.0046473800000000, 0.0036625100000000, -0.0029161500000000 ] - [ -0.0076075600000000, -0.0070536600000000, -0.0078512600000000 ] - [ 0.0016906200000000, -0.0011755700000000, 0.0025746800000000 ] - [ -0.0002757300000000, -0.0001960800000000, -0.0020715900000000 ] - [ -0.0011649500000000, -0.0006730400000000, 0.0004615700000000 ] - [ 0.0009511200000000, 0.0011918700000000, -0.0004814000000000 ] - [ -0.1030836700000000, 0.0117203400000000, 0.3780898400000000 ] - [ 0.0044998400000000, 0.0004627500000000, -0.0163757400000000 ] - [ 0.0042297600000000, -0.0298523200000000, -0.0506020400000000 ] - [ 0.0251659600000000, 0.0273903800000000, -0.0442283900000000 ] - [ 0.0048525400000000, 0.0004427300000000, 0.0079134300000000 ] - [ -0.0016642100000000, -0.0008483600000000, -0.0068136000000000 ] - [ 0.0033156500000000, -0.0002184100000000, -0.0033958100000000 ] - [ -0.0058215700000000, -0.0001597500000000, -0.0000919400000000 ] - [ 0.0010387900000000, 0.0004518500000000, 0.0031771100000000 ] - [ -0.0017930800000000, -0.0007080300000000, -0.0024359800000000 ] - [ -0.0002610000000000, 0.0015633100000000, 0.0006269100000000 ] - [ -0.0007729100000000, -0.0011377700000000, 0.0004801700000000 ] - [ -0.0005209600000000, 0.0010982400000000, 0.0057201400000000 ] - [ 0.0013450500000000, -0.0009428300000000, -0.0067438900000000 ] - [ 0.0012638100000000, 0.0095570000000000, 0.0008501100000000 ] - [ 0.0004751300000000, -0.0062001400000000, -0.0029534000000000 ] - [ -0.0022534400000000, 0.0012775500000000, 0.0066911000000000 ] - [ 0.0009073300000000, -0.0005105200000000, -0.0047857700000000 ] - [ 0.0064346200000000, -0.0050150100000000, -0.0014048400000000 ] - [ -0.0053367400000000, 0.0058773500000000, 0.0006802000000000 ] - [ 0.0061737300000000, 0.0011805700000000, 0.0115183400000000 ] - [ -0.0020293400000000, -0.0003723000000000, -0.0094444700000000 ] - [ -0.0172519300000000, 0.0008341300000000, -0.0034704200000000 ] - [ 0.0083843500000000, -0.0008986900000000, -0.0027756100000000 ]- atom: 73 displacement: [ 0.0099999771553767, 0.0000000000000000, 0.0000213750308731 ] forces: - [ 0.0031841200000000, -0.0085330900000000, -0.0077375300000000 ] - [ -0.0008158400000000, 0.0007367400000000, 0.0022453900000000 ] - [ 0.0030750200000000, 0.0087356200000000, -0.0082945200000000 ] - [ -0.0009228600000000, -0.0005082100000000, 0.0016613900000000 ] - [ -0.0034117500000000, 0.0089665400000000, 0.0061432600000000 ] - [ 0.0008895400000000, -0.0002455900000000, -0.0011190800000000 ] - [ 0.0009957300000000, 0.0000134000000000, -0.0005383400000000 ] - [ -0.0033085600000000, -0.0091993900000000, 0.0067274300000000 ] - [ 0.0449772200000000, 0.0278778000000000, -0.0079633900000000 ] - [ 0.0008503200000000, 0.0007631900000000, 0.0003073900000000 ] - [ 0.0436485900000000, -0.0246740000000000, -0.0074817000000000 ] - [ 0.0013224500000000, 0.0004328100000000, 0.0003676000000000 ] - [ 0.0004993600000000, -0.0005196400000000, 0.0033111300000000 ] - [ 0.0050211800000000, 0.0016142800000000, -0.0013268800000000 ] - [ 0.0045591400000000, -0.0028237100000000, -0.0013978900000000 ] - [ 0.0000475000000000, -0.0006885500000000, 0.0032339400000000 ] - [ -0.0008893700000000, -0.0008721900000000, -0.0023255100000000 ] - [ -0.0040899000000000, 0.0003223800000000, -0.0003995200000000 ] - [ -0.0046421700000000, -0.0009685900000000, 0.0001313900000000 ] - [ -0.0014414100000000, 0.0002256100000000, -0.0017844200000000 ] - [ -0.0096814900000000, 0.0062208900000000, -0.0033535100000000 ] - [ -0.0017466900000000, 0.0002936800000000, -0.0010036400000000 ] - [ -0.0091387100000000, -0.0056012800000000, -0.0038960500000000 ] - [ -0.0011991900000000, 0.0003468700000000, -0.0015369100000000 ] - [ -0.0070239700000000, 0.0008831200000000, 0.0043863200000000 ] - [ 0.0000687600000000, -0.0014741300000000, -0.0037365000000000 ] - [ -0.0071166000000000, -0.0006362000000000, 0.0038213900000000 ] - [ -0.0000098200000000, 0.0016976200000000, -0.0043101400000000 ] - [ -0.0056154500000000, 0.0018270500000000, -0.0060556300000000 ] - [ -0.0014537600000000, 0.0003264300000000, 0.0005616900000000 ] - [ -0.0013516400000000, -0.0005521800000000, 0.0011254500000000 ] - [ -0.0055048600000000, -0.0020233200000000, -0.0054019300000000 ] - [ -0.0082357000000000, -0.0053215400000000, -0.0009282500000000 ] - [ -0.0009249800000000, -0.0002377600000000, -0.0004765700000000 ] - [ -0.0077427500000000, 0.0065148200000000, -0.0008399200000000 ] - [ -0.0004475900000000, 0.0014247400000000, -0.0004016800000000 ] - [ -0.0037452000000000, -0.0037359400000000, -0.0039424100000000 ] - [ -0.0050453400000000, -0.0031346200000000, 0.0017054800000000 ] - [ -0.0055144000000000, 0.0019418100000000, 0.0016205700000000 ] - [ -0.0042603200000000, 0.0025637400000000, -0.0040022400000000 ] - [ 0.0010813600000000, -0.0006563500000000, 0.0056906100000000 ] - [ 0.0164701700000000, -0.0032784300000000, 0.0057796200000000 ] - [ 0.0158781200000000, 0.0026841900000000, 0.0063592700000000 ] - [ 0.0005544600000000, 0.0000258900000000, 0.0062566600000000 ] - [ 0.0115572600000000, -0.0022295800000000, 0.0041573600000000 ] - [ 0.0021534600000000, 0.0011445100000000, 0.0024783900000000 ] - [ 0.0115256300000000, 0.0022034700000000, 0.0038260800000000 ] - [ 0.0026948600000000, -0.0005060200000000, 0.0019218500000000 ] - [ -0.0058799800000000, -0.0003059800000000, 0.0008384600000000 ] - [ -0.0007550400000000, -0.0003156700000000, -0.0010691800000000 ] - [ -0.0049703100000000, -0.0010506000000000, -0.0055471100000000 ] - [ -0.0050077600000000, 0.0016610900000000, -0.0055349300000000 ] - [ 0.0063036700000000, -0.0003125100000000, 0.0001358000000000 ] - [ 0.0010321500000000, -0.0003165200000000, 0.0014554700000000 ] - [ 0.0019559700000000, -0.0002414100000000, 0.0008573000000000 ] - [ 0.0019536700000000, 0.0008667800000000, 0.0008492100000000 ] - [ 0.0146280800000000, 0.0355064800000000, 0.0075784600000000 ] - [ 0.0008514300000000, -0.0003851500000000, -0.0000653000000000 ] - [ -0.0015544800000000, 0.0029266900000000, 0.0057308700000000 ] - [ 0.0052681200000000, 0.0006703100000000, -0.0044773800000000 ] - [ 0.0150093700000000, -0.0354630200000000, 0.0064805600000000 ] - [ 0.0012990200000000, 0.0001857000000000, -0.0011519300000000 ] - [ 0.0057162700000000, -0.0004546000000000, -0.0055536900000000 ] - [ -0.0011017500000000, -0.0027122900000000, 0.0046218400000000 ] - [ 0.0269435600000000, 0.0129335100000000, 0.0026049400000000 ] - [ -0.0019004300000000, 0.0017380000000000, 0.0021847100000000 ] - [ 0.0059403200000000, -0.0014107600000000, -0.0062371000000000 ] - [ 0.0074828400000000, 0.0001796300000000, 0.0210395400000000 ] - [ 0.0274598600000000, -0.0133271100000000, 0.0014421100000000 ] - [ -0.0014715000000000, -0.0019336600000000, 0.0010712100000000 ] - [ 0.0077601200000000, 0.0000315900000000, 0.0200862900000000 ] - [ 0.0063846700000000, 0.0016047300000000, -0.0073723600000000 ] - [ -0.1732169900000000, -0.0015999100000000, -0.0023013300000000 ] - [ -0.0039034600000000, -0.0000786500000000, -0.0052857400000000 ] - [ -0.0165738800000000, 0.0006733500000000, -0.0167434700000000 ] - [ -0.0166713700000000, -0.0004500100000000, -0.0166674600000000 ] - [ 0.0128624400000000, -0.0000718100000000, -0.0012739300000000 ] - [ 0.0020123000000000, -0.0000752600000000, 0.0021888600000000 ] - [ 0.0081819800000000, 0.0012549600000000, 0.0032851200000000 ] - [ 0.0081871800000000, -0.0010947700000000, 0.0032646700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003725400000000, -0.0107035300000000, -0.0074404800000000 ] - [ -0.0001121200000000, -0.0009816100000000, 0.0010067400000000 ] - [ 0.0003725400000000, -0.0107035300000000, 0.0074404800000000 ] - [ 0.0001121200000000, -0.0009816100000000, -0.0010067400000000 ] - [ 0.0035093100000000, -0.0102409400000000, -0.0067040500000000 ] - [ -0.0000490800000000, -0.0016266400000000, 0.0008581400000000 ] - [ 0.0000490800000000, -0.0016266400000000, -0.0008581400000000 ] - [ -0.0035093100000000, -0.0102409400000000, 0.0067040500000000 ] - [ 0.0288750800000000, 0.0361700100000000, -0.0081171600000000 ] - [ 0.0002537300000000, 0.0020107100000000, -0.0003376100000000 ] - [ -0.0288750800000000, 0.0361700100000000, 0.0081171600000000 ] - [ -0.0002537300000000, 0.0020107100000000, 0.0003376100000000 ] - [ -0.0024737100000000, -0.0063758500000000, 0.0013850400000000 ] - [ -0.0032676700000000, -0.0081234000000000, -0.0021017400000000 ] - [ 0.0032676700000000, -0.0081234000000000, 0.0021017400000000 ] - [ 0.0024737100000000, -0.0063758500000000, -0.0013850400000000 ] - [ 0.0001624200000000, -0.0023838400000000, -0.0017052800000000 ] - [ -0.0000174100000000, -0.0026425500000000, 0.0002371400000000 ] - [ 0.0000174100000000, -0.0026425500000000, -0.0002371400000000 ] - [ -0.0001624200000000, -0.0023838400000000, 0.0017052800000000 ] - [ 0.0072404000000000, -0.0057113000000000, 0.0036029400000000 ] - [ -0.0004607900000000, 0.0000959300000000, -0.0003742000000000 ] - [ -0.0072404000000000, -0.0057113000000000, -0.0036029400000000 ] - [ 0.0004607900000000, 0.0000959300000000, 0.0003742000000000 ] - [ -0.0056067500000000, 0.0047284300000000, 0.0032903000000000 ] - [ -0.0002691800000000, 0.0005983700000000, -0.0002551400000000 ] - [ 0.0056067500000000, 0.0047284300000000, -0.0032903000000000 ] - [ 0.0002691800000000, 0.0005983700000000, 0.0002551400000000 ] - [ 0.0028149800000000, 0.0044753900000000, 0.0041553600000000 ] - [ 0.0002099200000000, 0.0006785000000000, -0.0003648800000000 ] - [ -0.0002099200000000, 0.0006785000000000, 0.0003648800000000 ] - [ -0.0028149800000000, 0.0044753900000000, -0.0041553600000000 ] - [ -0.0067668600000000, -0.0059561300000000, -0.0016731800000000 ] - [ -0.0011083000000000, -0.0006724200000000, -0.0001862500000000 ] - [ 0.0067668600000000, -0.0059561300000000, 0.0016731800000000 ] - [ 0.0011083000000000, -0.0006724200000000, 0.0001862500000000 ] - [ 0.0010266000000000, 0.0027345900000000, -0.0015346200000000 ] - [ -0.0003584400000000, 0.0020483400000000, 0.0013627200000000 ] - [ 0.0003584400000000, 0.0020483400000000, -0.0013627200000000 ] - [ -0.0010266000000000, 0.0027345900000000, 0.0015346200000000 ] - [ -0.0007991800000000, 0.0035402000000000, 0.0003158300000000 ] - [ -0.0011246400000000, 0.0149790600000000, 0.0044237400000000 ] - [ 0.0011246400000000, 0.0149790600000000, -0.0044237400000000 ] - [ 0.0007991800000000, 0.0035402000000000, -0.0003158300000000 ] - [ -0.0001330400000000, 0.0151527800000000, -0.0003833800000000 ] - [ 0.0006666200000000, 0.0010544000000000, 0.0030854500000000 ] - [ 0.0001330400000000, 0.0151527800000000, 0.0003833800000000 ] - [ -0.0006666200000000, 0.0010544000000000, -0.0030854500000000 ] - [ 0.0000000000000000, 0.0105827100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006156400000000, 0.0000000000000000 ] - [ -0.0013046300000000, 0.0015002500000000, 0.0100831600000000 ] - [ 0.0013046300000000, 0.0015002500000000, -0.0100831600000000 ] - [ 0.0000000000000000, -0.0029335100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009884300000000, 0.0000000000000000 ] - [ -0.0001187400000000, 0.0011402800000000, -0.0006492100000000 ] - [ 0.0001187400000000, 0.0011402800000000, 0.0006492100000000 ] - [ 0.0183152500000000, 0.0346463800000000, 0.0048915100000000 ] - [ -0.0004848900000000, -0.0011065500000000, 0.0008675200000000 ] - [ -0.0011242000000000, 0.0104857500000000, 0.0063220300000000 ] - [ 0.0016081400000000, 0.0080235600000000, -0.0042572300000000 ] - [ -0.0183152500000000, 0.0346463800000000, -0.0048915100000000 ] - [ 0.0004848900000000, -0.0011065500000000, -0.0008675200000000 ] - [ -0.0016081400000000, 0.0080235600000000, 0.0042572300000000 ] - [ 0.0011242000000000, 0.0104857500000000, -0.0063220300000000 ] - [ 0.0270897600000000, 0.0002089300000000, 0.0077591100000000 ] - [ 0.0014550500000000, 0.0006456700000000, 0.0013483800000000 ] - [ -0.0003722400000000, -0.0068487500000000, -0.0005788900000000 ] - [ 0.0022423500000000, -0.0085387400000000, 0.0020605000000000 ] - [ -0.0270897600000000, 0.0002089300000000, -0.0077591100000000 ] - [ -0.0014550500000000, 0.0006456700000000, -0.0013483800000000 ] - [ -0.0022423500000000, -0.0085387400000000, -0.0020605000000000 ] - [ 0.0003722400000000, -0.0068487500000000, 0.0005788900000000 ] - [ 0.0000000000000000, -0.1738967600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0032053900000000, 0.0000000000000000 ] - [ 0.0006182300000000, 0.0053213800000000, -0.0258918900000000 ] - [ -0.0006182300000000, 0.0053213800000000, 0.0258918900000000 ] - [ 0.0000000000000000, 0.0104399800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0018993400000000, 0.0000000000000000 ] - [ 0.0011632900000000, 0.0004165500000000, 0.0039354000000000 ] - [ -0.0011632900000000, 0.0004165500000000, -0.0039354000000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004549800000000, 0.0109275800000000, 0.0080228600000000 ] - [ 0.0002237900000000, 0.0012126900000000, -0.0004214900000000 ] - [ -0.0004549800000000, 0.0109275800000000, -0.0080228600000000 ] - [ -0.0002237900000000, 0.0012126900000000, 0.0004214900000000 ] - [ -0.0036078100000000, 0.0100521400000000, 0.0061293400000000 ] - [ -0.0000663300000000, 0.0014161900000000, -0.0014243900000000 ] - [ 0.0000663300000000, 0.0014161900000000, 0.0014243900000000 ] - [ 0.0036078100000000, 0.0100521400000000, -0.0061293400000000 ] - [ -0.0273860900000000, -0.0335632700000000, 0.0076543400000000 ] - [ -0.0007286900000000, -0.0008308600000000, 0.0002712800000000 ] - [ 0.0273860900000000, -0.0335632700000000, -0.0076543400000000 ] - [ 0.0007286900000000, -0.0008308600000000, -0.0002712800000000 ] - [ 0.0029522700000000, 0.0052151400000000, -0.0013207300000000 ] - [ 0.0037517500000000, 0.0069676200000000, 0.0022146600000000 ] - [ -0.0037517500000000, 0.0069676200000000, -0.0022146600000000 ] - [ -0.0029522700000000, 0.0052151400000000, 0.0013207300000000 ] - [ 0.0004170300000000, 0.0017322900000000, 0.0011911300000000 ] - [ 0.0006047700000000, 0.0019907700000000, -0.0007422500000000 ] - [ -0.0006047700000000, 0.0019907700000000, 0.0007422500000000 ] - [ -0.0004170300000000, 0.0017322900000000, -0.0011911300000000 ] - [ -0.0078572000000000, 0.0064110000000000, -0.0031182100000000 ] - [ -0.0001289900000000, 0.0005716600000000, 0.0008838700000000 ] - [ 0.0078572000000000, 0.0064110000000000, 0.0031182100000000 ] - [ 0.0001289900000000, 0.0005716600000000, -0.0008838700000000 ] - [ 0.0057562900000000, -0.0045263100000000, -0.0027249700000000 ] - [ 0.0003719200000000, -0.0003945900000000, 0.0008142100000000 ] - [ -0.0057562900000000, -0.0045263100000000, 0.0027249700000000 ] - [ -0.0003719200000000, -0.0003945900000000, -0.0008142100000000 ] - [ -0.0029078700000000, -0.0047473000000000, -0.0047892000000000 ] - [ -0.0003256300000000, -0.0009070000000000, -0.0002137400000000 ] - [ 0.0003256300000000, -0.0009070000000000, 0.0002137400000000 ] - [ 0.0029078700000000, -0.0047473000000000, 0.0047892000000000 ] - [ 0.0063183800000000, 0.0071347700000000, 0.0015986700000000 ] - [ 0.0006370800000000, 0.0018373300000000, 0.0001124300000000 ] - [ -0.0063183800000000, 0.0071347700000000, -0.0015986700000000 ] - [ -0.0006370800000000, 0.0018373300000000, -0.0001124300000000 ] - [ -0.0005193700000000, -0.0038762900000000, 0.0016187100000000 ] - [ 0.0008355500000000, -0.0032210100000000, -0.0012917400000000 ] - [ -0.0008355500000000, -0.0032210100000000, 0.0012917400000000 ] - [ 0.0005193700000000, -0.0038762900000000, -0.0016187100000000 ] - [ 0.0013819600000000, -0.0042177800000000, -0.0008230600000000 ] - [ 0.0017879800000000, -0.0155718100000000, -0.0047437700000000 ] - [ -0.0017879800000000, -0.0155718100000000, 0.0047437700000000 ] - [ -0.0013819600000000, -0.0042177800000000, 0.0008230600000000 ] - [ 0.0002772400000000, -0.0153832000000000, 0.0006114000000000 ] - [ -0.0012669200000000, -0.0004078800000000, -0.0025905400000000 ] - [ -0.0002772400000000, -0.0153832000000000, -0.0006114000000000 ] - [ 0.0012669200000000, -0.0004078800000000, 0.0025905400000000 ] - [ 0.0000000000000000, -0.0113129400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012403100000000, 0.0000000000000000 ] - [ 0.0012872300000000, -0.0009000500000000, -0.0100404400000000 ] - [ -0.0012872300000000, -0.0009000500000000, 0.0100404400000000 ] - [ 0.0000000000000000, 0.0023140200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003589600000000, 0.0000000000000000 ] - [ 0.0001188000000000, -0.0005115200000000, 0.0006530300000000 ] - [ -0.0001188000000000, -0.0005115200000000, -0.0006530300000000 ] - [ -0.0185913200000000, -0.0348392000000000, -0.0038330000000000 ] - [ 0.0000690900000000, 0.0009056400000000, 0.0002399400000000 ] - [ 0.0007222100000000, -0.0103240400000000, -0.0051793400000000 ] - [ -0.0020145500000000, -0.0078570300000000, 0.0053583700000000 ] - [ 0.0185913200000000, -0.0348392000000000, 0.0038330000000000 ] - [ -0.0000690900000000, 0.0009056400000000, -0.0002399400000000 ] - [ 0.0020145500000000, -0.0078570300000000, -0.0053583700000000 ] - [ -0.0007222100000000, -0.0103240400000000, 0.0051793400000000 ] - [ -0.0277131200000000, -0.0003692500000000, -0.0067095100000000 ] - [ -0.0018884100000000, -0.0008085000000000, -0.0002353000000000 ] - [ -0.0000362900000000, 0.0070558900000000, 0.0016956200000000 ] - [ -0.0025182400000000, 0.0087527300000000, -0.0008856300000000 ] - [ 0.0277131200000000, -0.0003692500000000, 0.0067095100000000 ] - [ 0.0018884100000000, -0.0008085000000000, 0.0002353000000000 ] - [ 0.0025182400000000, 0.0087527300000000, 0.0008856300000000 ] - [ 0.0000362900000000, 0.0070558900000000, -0.0016956200000000 ] - [ 0.0000000000000000, 0.1723459900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0030025800000000, 0.0000000000000000 ] - [ -0.0006154600000000, -0.0050328200000000, 0.0260987100000000 ] - [ 0.0006154600000000, -0.0050328200000000, -0.0260987100000000 ] - [ 0.0000000000000000, -0.0106906600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0021154100000000, 0.0000000000000000 ] - [ -0.0011690000000000, -0.0002248700000000, -0.0039421500000000 ] - [ 0.0011690000000000, -0.0002248700000000, 0.0039421500000000 ]- atom: 73 displacement: [ -0.0029993285232929, 0.0000000000000000, 0.0095396031578552 ] forces: - [ -0.0026948200000000, 0.0048680300000000, 0.0068929300000000 ] - [ 0.0012510600000000, -0.0015113400000000, -0.0027740900000000 ] - [ -0.0028230200000000, -0.0046001700000000, 0.0062484800000000 ] - [ 0.0011155600000000, 0.0017238500000000, -0.0033497900000000 ] - [ 0.0018095900000000, -0.0033387400000000, -0.0012182600000000 ] - [ -0.0005535200000000, -0.0005932100000000, -0.0023243500000000 ] - [ -0.0004224800000000, 0.0003700500000000, -0.0017249100000000 ] - [ 0.0019670400000000, 0.0031794500000000, -0.0006783700000000 ] - [ -0.0171292800000000, -0.0106593000000000, 0.0165105400000000 ] - [ 0.0006996800000000, -0.0001107200000000, -0.0043777000000000 ] - [ -0.0169229900000000, 0.0120869900000000, 0.0165202800000000 ] - [ 0.0012015500000000, 0.0012119400000000, -0.0042944300000000 ] - [ 0.0046077700000000, 0.0038558800000000, -0.0021367100000000 ] - [ -0.0037452100000000, -0.0073459300000000, 0.0004701700000000 ] - [ -0.0042464500000000, 0.0062651000000000, 0.0004109600000000 ] - [ 0.0040978200000000, -0.0049386300000000, -0.0022216500000000 ] - [ -0.0005501800000000, -0.0001394300000000, -0.0007276900000000 ] - [ 0.0022771200000000, -0.0003971000000000, 0.0007292400000000 ] - [ 0.0016345300000000, -0.0002843800000000, 0.0012141000000000 ] - [ -0.0011969400000000, -0.0005415600000000, -0.0002732000000000 ] - [ 0.0041804400000000, -0.0022006300000000, 0.0040977200000000 ] - [ -0.0009763500000000, 0.0002769700000000, -0.0017773300000000 ] - [ 0.0048703700000000, 0.0029198600000000, 0.0036554400000000 ] - [ -0.0003366300000000, 0.0004064400000000, -0.0022547200000000 ] - [ 0.0038166700000000, 0.0002380600000000, 0.0011101500000000 ] - [ -0.0039993700000000, -0.0028959900000000, -0.0075946400000000 ] - [ 0.0036848200000000, -0.0000188300000000, 0.0004986100000000 ] - [ -0.0041308500000000, 0.0031036800000000, -0.0081731800000000 ] - [ -0.0060161100000000, 0.0041535600000000, 0.0095643400000000 ] - [ 0.0013094200000000, -0.0016493600000000, -0.0044353100000000 ] - [ 0.0014609200000000, 0.0014347900000000, -0.0038407800000000 ] - [ -0.0058422900000000, -0.0043636800000000, 0.0101108000000000 ] - [ 0.0042158000000000, 0.0025810100000000, 0.0028923900000000 ] - [ -0.0010732800000000, -0.0005893000000000, -0.0020394700000000 ] - [ 0.0047132500000000, -0.0014525900000000, 0.0029741800000000 ] - [ -0.0005937600000000, 0.0017228500000000, -0.0019677400000000 ] - [ -0.0076873100000000, -0.0060809500000000, -0.0008950400000000 ] - [ 0.0022752400000000, 0.0006769200000000, -0.0006091800000000 ] - [ 0.0017981500000000, -0.0018150700000000, -0.0006656300000000 ] - [ -0.0081357200000000, 0.0049313200000000, -0.0009789900000000 ] - [ 0.0056435600000000, -0.0006042000000000, -0.0070768500000000 ] - [ -0.0023205700000000, -0.0003455400000000, 0.0330458600000000 ] - [ -0.0022453200000000, -0.0005709100000000, 0.0358812700000000 ] - [ 0.0049396600000000, -0.0000755700000000, -0.0065849300000000 ] - [ -0.0018239500000000, 0.0037674800000000, 0.0140790800000000 ] - [ -0.0001850200000000, 0.0009624000000000, -0.0066244300000000 ] - [ -0.0012838200000000, -0.0032673900000000, 0.0136289600000000 ] - [ 0.0004709400000000, -0.0002597700000000, -0.0070834700000000 ] - [ 0.0026027100000000, -0.0003032100000000, -0.0033275000000000 ] - [ -0.0004153000000000, -0.0003121800000000, 0.0020976700000000 ] - [ -0.0030065500000000, 0.0093947100000000, 0.0088263400000000 ] - [ -0.0029706100000000, -0.0086559800000000, 0.0087695800000000 ] - [ -0.0019891000000000, -0.0003001700000000, -0.0017598900000000 ] - [ 0.0009204500000000, -0.0003056500000000, 0.0021937000000000 ] - [ 0.0000950400000000, -0.0002673200000000, -0.0000481500000000 ] - [ 0.0000956200000000, 0.0008784600000000, -0.0000418700000000 ] - [ -0.0059171400000000, -0.0162274500000000, -0.0086506300000000 ] - [ -0.0001528600000000, 0.0015481000000000, 0.0056373000000000 ] - [ 0.0025592700000000, -0.0039359400000000, -0.0009472300000000 ] - [ -0.0038895600000000, 0.0025419600000000, 0.0028439900000000 ] - [ -0.0054363900000000, 0.0159116900000000, -0.0097558700000000 ] - [ 0.0002356000000000, -0.0016717200000000, 0.0045206400000000 ] - [ -0.0034831500000000, -0.0024272800000000, 0.0016782900000000 ] - [ 0.0029516800000000, 0.0040514200000000, -0.0020169600000000 ] - [ -0.0152056800000000, -0.0008092800000000, -0.0137017100000000 ] - [ 0.0003791400000000, 0.0018643500000000, 0.0095499400000000 ] - [ -0.0071664800000000, -0.0001621200000000, 0.0037538700000000 ] - [ 0.0354294200000000, -0.0005390200000000, 0.0097449400000000 ] - [ -0.0148347000000000, 0.0006615300000000, -0.0148038400000000 ] - [ 0.0008047700000000, -0.0020274000000000, 0.0084429900000000 ] - [ 0.0360372500000000, 0.0006905600000000, 0.0086902500000000 ] - [ -0.0067072900000000, 0.0003266800000000, 0.0026895600000000 ] - [ 0.0500867600000000, 0.0001633600000000, -0.1690608100000000 ] - [ -0.0038987600000000, -0.0001186800000000, 0.0134937100000000 ] - [ -0.0110412800000000, -0.0250136200000000, 0.0213166100000000 ] - [ -0.0109510000000000, 0.0249563100000000, 0.0211474400000000 ] - [ -0.0050681800000000, -0.0001352400000000, -0.0019024300000000 ] - [ 0.0014833800000000, -0.0001271000000000, 0.0022710300000000 ] - [ 0.0006742100000000, 0.0035387200000000, -0.0017605600000000 ] - [ 0.0006729900000000, -0.0032748900000000, -0.0017230700000000 ]