# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2edf7573-0bb9-417c-9b13-96bf1ecd6b32/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 Hg4P2O7 / P2/c (13) / materials id 29710](https://mdr.nims.go.jp/datasets/51b60e2c-6af8-4aef-828e-c98757fe2487) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.105223450000000, 0.000000000000000, 0.053674210000000 ] # a - [ 0.000000000000000, 4.907416440000000, 0.000000000000000 ] # b - [ -7.579436490000000, 0.000000000000000, 9.475503959999999 ] # c points: - symbol: O # 1 coordinates: [ 0.163092810000000, 0.653235260000000, 0.077166440000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.836907190000000, 0.653235260000000, 0.422833560000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.836907190000000, 0.346764740000000, 0.922833560000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.163092810000000, 0.346764740000000, 0.577166440000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.765370570000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.234629430000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.705877890000000, 0.077889300000000, 0.459450290000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.294122110000000, 0.077889300000000, 0.040549710000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.294122110000000, 0.922110700000000, 0.540549710000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.705877890000000, 0.922110700000000, 0.959450290000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.751124000000000, 0.049516480000000, 0.268388200000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.248876000000000, 0.049516480000000, 0.231611800000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.751124000000000, 0.950483520000000, 0.768388200000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.248876000000000, 0.950483520000000, 0.731611800000000 ] mass: 15.999400 - symbol: P # 15 coordinates: [ 0.707220010000000, 0.902613790000000, 0.356722330000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.292779990000000, 0.902613790000000, 0.143277670000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.292779990000000, 0.097386210000000, 0.643277670000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.707220010000000, 0.097386210000000, 0.856722330000000 ] mass: 30.973762 - symbol: Hg # 19 coordinates: [ 0.936533700000000, 0.557952200000000, 0.121570110000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.063466300000000, 0.557952200000000, 0.378429890000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.063466300000000, 0.442047800000000, 0.878429890000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.936533700000000, 0.442047800000000, 0.621570110000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.414942380000000, 0.325545980000000, 0.400803880000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.585057620000000, 0.325545980000000, 0.099196120000000 ] mass: 200.590000 - symbol: Hg # 25 coordinates: [ 0.585057620000000, 0.674454020000000, 0.599196120000000 ] mass: 200.590000 - symbol: Hg # 26 coordinates: [ 0.414942380000000, 0.674454020000000, 0.900803880000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.109311631030190, 0.000000000000000, 0.087438153000534 ] # a* - [ 0.000000000000000, 0.203773209839921, 0.000000000000000 ] # b* - [ -0.000619198246777, 0.000000000000000, 0.105039988418076 ] # c*unit_cell: lattice: - [ 9.105223450000000, 0.000000000000000, 0.053674210000000 ] # a - [ 0.000000000000000, 4.907416440000000, 0.000000000000000 ] # b - [ -7.579436490000000, 0.000000000000000, 9.475503959999999 ] # c points: - symbol: O # 1 coordinates: [ 0.163092810000000, 0.653235260000000, 0.077166440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.836907190000000, 0.653235260000000, 0.422833560000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.836907190000000, 0.346764740000000, 0.922833560000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.163092810000000, 0.346764740000000, 0.577166440000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.765370570000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.234629430000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.705877890000000, 0.077889300000000, 0.459450290000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.294122110000000, 0.077889300000000, 0.040549710000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.294122110000000, 0.922110700000000, 0.540549710000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.705877890000000, 0.922110700000000, 0.959450290000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.751124000000000, 0.049516480000000, 0.268388200000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.248876000000000, 0.049516480000000, 0.231611800000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.751124000000000, 0.950483520000000, 0.768388200000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.248876000000000, 0.950483520000000, 0.731611800000000 ] mass: 15.999400 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.707220010000000, 0.902613790000000, 0.356722330000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.292779990000000, 0.902613790000000, 0.143277670000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.292779990000000, 0.097386210000000, 0.643277670000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.707220010000000, 0.097386210000000, 0.856722330000000 ] mass: 30.973762 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.936533700000000, 0.557952200000000, 0.121570110000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.063466300000000, 0.557952200000000, 0.378429890000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.063466300000000, 0.442047800000000, 0.878429890000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.936533700000000, 0.442047800000000, 0.621570110000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.414942380000000, 0.325545980000000, 0.400803880000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.585057620000000, 0.325545980000000, 0.099196120000000 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.585057620000000, 0.674454020000000, 0.599196120000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.414942380000000, 0.674454020000000, 0.900803880000000 ] mass: 200.590000 reduced_to: 26supercell: lattice: - [ 18.210446900000001, 0.000000000000000, 0.107348420000000 ] # a - [ 0.000000000000000, 9.814832880000001, 0.000000000000000 ] # b - [ -7.579436490000000, 0.000000000000000, 9.475503959999999 ] # c points: - symbol: O # 1 coordinates: [ 0.081546405000000, 0.326617630000000, 0.077166440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.581546405000000, 0.326617630000000, 0.077166440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.081546405000000, 0.826617630000000, 0.077166440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.581546405000000, 0.826617630000000, 0.077166440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.418453595000000, 0.326617630000000, 0.422833560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.918453595000000, 0.326617630000000, 0.422833560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.418453595000000, 0.826617630000000, 0.422833560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.918453595000000, 0.826617630000000, 0.422833560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.418453595000000, 0.173382370000000, 0.922833560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.918453595000000, 0.173382370000000, 0.922833560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.418453595000000, 0.673382370000000, 0.922833560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.918453595000000, 0.673382370000000, 0.922833560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.081546405000000, 0.173382370000000, 0.577166440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.581546405000000, 0.173382370000000, 0.577166440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.081546405000000, 0.673382370000000, 0.577166440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.581546405000000, 0.673382370000000, 0.577166440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.250000000000000, 0.382685285000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.750000000000000, 0.382685285000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.250000000000000, 0.882685285000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.750000000000000, 0.882685285000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.250000000000000, 0.117314715000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.750000000000000, 0.117314715000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.250000000000000, 0.617314715000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.750000000000000, 0.617314715000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.352938945000000, 0.038944650000000, 0.459450290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.852938945000000, 0.038944650000000, 0.459450290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.352938945000000, 0.538944650000000, 0.459450290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.852938945000000, 0.538944650000000, 0.459450290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.147061055000000, 0.038944650000000, 0.040549710000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.647061055000000, 0.038944650000000, 0.040549710000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.147061055000000, 0.538944650000000, 0.040549710000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.647061055000000, 0.538944650000000, 0.040549710000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.147061055000000, 0.461055350000000, 0.540549710000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.647061055000000, 0.461055350000000, 0.540549710000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.147061055000000, 0.961055350000000, 0.540549710000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.647061055000000, 0.961055350000000, 0.540549710000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.352938945000000, 0.461055350000000, 0.959450290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.852938945000000, 0.461055350000000, 0.959450290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.352938945000000, 0.961055350000000, 0.959450290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.852938945000000, 0.961055350000000, 0.959450290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.375562000000000, 0.024758240000000, 0.268388200000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.875562000000000, 0.024758240000000, 0.268388200000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.375562000000000, 0.524758240000000, 0.268388200000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.875562000000000, 0.524758240000000, 0.268388200000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.124438000000000, 0.024758240000000, 0.231611800000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.624438000000000, 0.024758240000000, 0.231611800000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.124438000000000, 0.524758240000000, 0.231611800000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.624438000000000, 0.524758240000000, 0.231611800000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.375562000000000, 0.475241760000000, 0.768388200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.875562000000000, 0.475241760000000, 0.768388200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.375562000000000, 0.975241760000000, 0.768388200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.875562000000000, 0.975241760000000, 0.768388200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.124438000000000, 0.475241760000000, 0.731611800000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.624438000000000, 0.475241760000000, 0.731611800000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.124438000000000, 0.975241760000000, 0.731611800000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.624438000000000, 0.975241760000000, 0.731611800000000 ] mass: 15.999400 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.353610005000000, 0.451306895000000, 0.356722330000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.853610005000000, 0.451306895000000, 0.356722330000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.353610005000000, 0.951306895000000, 0.356722330000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.853610005000000, 0.951306895000000, 0.356722330000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.146389995000000, 0.451306895000000, 0.143277670000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.646389995000000, 0.451306895000000, 0.143277670000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.146389995000000, 0.951306895000000, 0.143277670000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.646389995000000, 0.951306895000000, 0.143277670000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.146389995000000, 0.048693105000000, 0.643277670000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.646389995000000, 0.048693105000000, 0.643277670000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.146389995000000, 0.548693105000000, 0.643277670000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.646389995000000, 0.548693105000000, 0.643277670000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.353610005000000, 0.048693105000000, 0.856722330000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.853610005000000, 0.048693105000000, 0.856722330000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.353610005000000, 0.548693105000000, 0.856722330000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.853610005000000, 0.548693105000000, 0.856722330000000 ] mass: 30.973762 reduced_to: 69 - symbol: Hg # 73 coordinates: [ 0.468266850000000, 0.278976100000000, 0.121570110000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.968266850000000, 0.278976100000000, 0.121570110000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.468266850000000, 0.778976100000000, 0.121570110000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.968266850000000, 0.778976100000000, 0.121570110000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.031733150000000, 0.278976100000000, 0.378429890000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 78 coordinates: [ 0.531733150000000, 0.278976100000000, 0.378429890000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 79 coordinates: [ 0.031733150000000, 0.778976100000000, 0.378429890000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 80 coordinates: [ 0.531733150000000, 0.778976100000000, 0.378429890000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 81 coordinates: [ 0.031733150000000, 0.221023900000000, 0.878429890000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 82 coordinates: [ 0.531733150000000, 0.221023900000000, 0.878429890000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 83 coordinates: [ 0.031733150000000, 0.721023900000000, 0.878429890000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 84 coordinates: [ 0.531733150000000, 0.721023900000000, 0.878429890000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 85 coordinates: [ 0.468266850000000, 0.221023900000000, 0.621570110000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 86 coordinates: [ 0.968266850000000, 0.221023900000000, 0.621570110000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 87 coordinates: [ 0.468266850000000, 0.721023900000000, 0.621570110000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 88 coordinates: [ 0.968266850000000, 0.721023900000000, 0.621570110000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 89 coordinates: [ 0.207471190000000, 0.162772990000000, 0.400803880000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 90 coordinates: [ 0.707471190000000, 0.162772990000000, 0.400803880000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 91 coordinates: [ 0.207471190000000, 0.662772990000000, 0.400803880000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 92 coordinates: [ 0.707471190000000, 0.662772990000000, 0.400803880000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 93 coordinates: [ 0.292528810000000, 0.162772990000000, 0.099196120000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 94 coordinates: [ 0.792528810000000, 0.162772990000000, 0.099196120000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 95 coordinates: [ 0.292528810000000, 0.662772990000000, 0.099196120000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 96 coordinates: [ 0.792528810000000, 0.662772990000000, 0.099196120000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 97 coordinates: [ 0.292528810000000, 0.337227010000000, 0.599196120000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.792528810000000, 0.337227010000000, 0.599196120000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.292528810000000, 0.837227010000000, 0.599196120000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.792528810000000, 0.837227010000000, 0.599196120000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.207471190000000, 0.337227010000000, 0.900803880000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 102 coordinates: [ 0.707471190000000, 0.337227010000000, 0.900803880000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 103 coordinates: [ 0.207471190000000, 0.837227010000000, 0.900803880000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 104 coordinates: [ 0.707471190000000, 0.837227010000000, 0.900803880000000 ] mass: 200.590000 reduced_to: 101born_effective_charge:- # 1 (O) - [ -2.060905880000000, -0.665188700000000, 0.168206210000000 ] - [ -0.737391140000000, -2.435726200000000, -1.099389820000000 ] - [ 0.206441610000000, -1.356555750000000, -2.548732350000000 ]- # 2 (O) - [ -2.060905880000000, 0.665188700000000, 0.168206210000000 ] - [ 0.737391140000000, -2.435726200000000, 1.099389820000000 ] - [ 0.206441610000000, 1.356555750000000, -2.548732350000000 ]- # 3 (O) - [ -2.060905880000000, -0.665188700000000, 0.168206210000000 ] - [ -0.737391140000000, -2.435726200000000, -1.099389820000000 ] - [ 0.206441610000000, -1.356555750000000, -2.548732350000000 ]- # 4 (O) - [ -2.060905880000000, 0.665188700000000, 0.168206210000000 ] - [ 0.737391140000000, -2.435726200000000, 1.099389820000000 ] - [ 0.206441610000000, 1.356555750000000, -2.548732350000000 ]- # 5 (O) - [ -2.197863060000000, 0.000000000000000, -1.081619020000000 ] - [ 0.000000000000000, -1.511580130000000, 0.000000000000000 ] - [ -0.853196280000000, 0.000000000000000, -2.555982800000000 ]- # 6 (O) - [ -2.197863060000000, 0.000000000000000, -1.081619020000000 ] - [ 0.000000000000000, -1.511580130000000, 0.000000000000000 ] - [ -0.853196280000000, 0.000000000000000, -2.555982800000000 ]- # 7 (O) - [ -1.910358420000000, 0.525023020000000, 0.230115070000000 ] - [ 0.481216770000000, -2.084317960000000, -0.564783880000000 ] - [ 0.431187880000000, -0.888944300000000, -2.095028390000000 ]- # 8 (O) - [ -1.910358420000000, -0.525023020000000, 0.230115070000000 ] - [ -0.481216770000000, -2.084317960000000, 0.564783880000000 ] - [ 0.431187880000000, 0.888944300000000, -2.095028390000000 ]- # 9 (O) - [ -1.910358420000000, 0.525023020000000, 0.230115070000000 ] - [ 0.481216770000000, -2.084317960000000, -0.564783880000000 ] - [ 0.431187880000000, -0.888944300000000, -2.095028390000000 ]- # 10 (O) - [ -1.910358420000000, -0.525023020000000, 0.230115070000000 ] - [ -0.481216770000000, -2.084317960000000, 0.564783880000000 ] - [ 0.431187880000000, 0.888944300000000, -2.095028390000000 ]- # 11 (O) - [ -1.471614970000000, -0.335197680000000, 0.387340310000000 ] - [ -0.658937680000000, -2.016103140000000, 1.195880420000000 ] - [ 0.949662980000000, 1.401549710000000, -2.544851590000000 ]- # 12 (O) - [ -1.471614970000000, 0.335197680000000, 0.387340310000000 ] - [ 0.658937680000000, -2.016103140000000, -1.195880420000000 ] - [ 0.949662979999999, -1.401549710000000, -2.544851590000000 ]- # 13 (O) - [ -1.471614970000000, 0.335197680000000, 0.387340310000000 ] - [ 0.658937680000000, -2.016103140000000, -1.195880420000000 ] - [ 0.949662979999999, -1.401549710000000, -2.544851590000000 ]- # 14 (O) - [ -1.471614970000000, -0.335197680000000, 0.387340310000000 ] - [ -0.658937680000000, -2.016103140000000, 1.195880420000000 ] - [ 0.949662979999999, 1.401549710000000, -2.544851590000000 ]- # 15 (P) - [ 3.458253360000000, -0.456485600000000, 0.003951800000000 ] - [ -0.175867390000000, 4.037210080000000, -0.430787190000000 ] - [ -0.778316060000000, -0.625305780000000, 4.374989020000000 ]- # 16 (P) - [ 3.458253360000000, 0.456485600000000, 0.003951800000000 ] - [ 0.175867390000000, 4.037210080000000, 0.430787190000000 ] - [ -0.778316060000000, 0.625305780000000, 4.374989020000000 ]- # 17 (P) - [ 3.458253360000000, -0.456485600000000, 0.003951800000000 ] - [ -0.175867390000000, 4.037210080000000, -0.430787190000000 ] - [ -0.778316060000000, -0.625305780000000, 4.374989020000000 ]- # 18 (P) - [ 3.458253360000000, 0.456485600000000, 0.003951800000000 ] - [ 0.175867390000000, 4.037210080000000, 0.430787190000000 ] - [ -0.778316060000000, 0.625305780000000, 4.374989020000000 ]- # 19 (Hg) - [ 1.702777830000000, -0.191715180000000, -0.296266320000000 ] - [ 0.044767880000000, 1.556375550000000, 0.232851210000000 ] - [ -0.418293470000000, 0.008561470000000, 2.336084740000000 ]- # 20 (Hg) - [ 1.702777830000000, 0.191715180000000, -0.296266320000000 ] - [ -0.044767880000000, 1.556375550000000, -0.232851210000000 ] - [ -0.418293470000000, -0.008561470000000, 2.336084740000000 ]- # 21 (Hg) - [ 1.702777830000000, -0.191715180000000, -0.296266320000000 ] - [ 0.044767880000000, 1.556375550000000, 0.232851210000000 ] - [ -0.418293470000000, 0.008561470000000, 2.336084740000000 ]- # 22 (Hg) - [ 1.702777830000000, 0.191715180000000, -0.296266320000000 ] - [ -0.044767880000000, 1.556375550000000, -0.232851210000000 ] - [ -0.418293470000000, -0.008561470000000, 2.336084740000000 ]- # 23 (Hg) - [ 1.380779620000000, -0.356372900000000, 0.047462440000000 ] - [ -0.255418870000000, 1.698351710000000, 0.544793020000000 ] - [ 0.035915180000000, 0.631174700000000, 1.755529980000000 ]- # 24 (Hg) - [ 1.380779620000000, 0.356372900000000, 0.047462440000000 ] - [ 0.255418870000000, 1.698351710000000, -0.544793020000000 ] - [ 0.035915180000000, -0.631174700000000, 1.755529980000000 ]- # 25 (Hg) - [ 1.380779620000000, -0.356372900000000, 0.047462440000000 ] - [ -0.255418870000000, 1.698351710000000, 0.544793020000000 ] - [ 0.035915180000000, 0.631174700000000, 1.755529980000000 ]- # 26 (Hg) - [ 1.380779620000000, 0.356372900000000, 0.047462440000000 ] - [ 0.255418870000000, 1.698351710000000, -0.544793020000000 ] - [ 0.035915180000000, -0.631174700000000, 1.755529980000000 ]dielectric_constant: - [ 4.663084400000000, 0.000000000000000, 0.248909570000000 ] - [ 0.000000000000000, 4.159578630000000, 0.000000000000000 ] - [ 0.248908700000000, 0.000000000000000, 5.744030040000000 ]displacements:- atom: 1 displacement: [ 0.0099998262564098, 0.0000000000000000, 0.0000589477872122 ] forces: - [ -0.1362439600000000, -0.1210928500000000, -0.0473574700000000 ] - [ 0.0037365600000000, 0.0006665200000000, 0.0003576600000000 ] - [ 0.0021497100000000, 0.0013289400000000, 0.0008448900000000 ] - [ 0.0037096400000000, 0.0009449500000000, 0.0004283300000000 ] - [ -0.0003265000000000, -0.0013322900000000, 0.0029310700000000 ] - [ -0.0011515300000000, -0.0003392400000000, -0.0007809700000000 ] - [ -0.0031380500000000, 0.0005712700000000, 0.0001714100000000 ] - [ -0.0030174400000000, 0.0012210300000000, -0.0012771700000000 ] - [ -0.0027901200000000, -0.0004804500000000, -0.0006072300000000 ] - [ 0.0017507200000000, 0.0075801100000000, 0.0061460400000000 ] - [ -0.0028884400000000, -0.0004598200000000, -0.0005089200000000 ] - [ -0.0042866300000000, -0.0014953400000000, -0.0002693100000000 ] - [ 0.0030871400000000, 0.0017209900000000, -0.0029361500000000 ] - [ 0.0035969200000000, -0.0010225000000000, 0.0011409400000000 ] - [ 0.0035331600000000, -0.0004261500000000, -0.0003615600000000 ] - [ 0.0034432600000000, -0.0010762000000000, 0.0011591900000000 ] - [ 0.0232460000000000, 0.0145513000000000, 0.0279702500000000 ] - [ 0.0007003300000000, -0.0000930700000000, 0.0002955700000000 ] - [ -0.0004420600000000, 0.0004556300000000, 0.0003012200000000 ] - [ 0.0005187200000000, 0.0002710900000000, -0.0000475500000000 ] - [ -0.0003163400000000, -0.0001177200000000, -0.0008286900000000 ] - [ 0.0013668400000000, 0.0004063300000000, 0.0016556100000000 ] - [ 0.0000359800000000, -0.0004096200000000, -0.0008457500000000 ] - [ 0.0004416200000000, -0.0006786600000000, 0.0011976800000000 ] - [ 0.0011264700000000, 0.0006764700000000, 0.0015857800000000 ] - [ 0.0022439200000000, 0.0002260400000000, 0.0003409900000000 ] - [ 0.0012060600000000, 0.0039114100000000, 0.0053311400000000 ] - [ 0.0023208400000000, -0.0004271300000000, 0.0004416900000000 ] - [ -0.0026494900000000, -0.0006790000000000, -0.0009377100000000 ] - [ -0.0008903300000000, 0.0008894700000000, -0.0010064300000000 ] - [ 0.0064571100000000, 0.0283149700000000, -0.0018380900000000 ] - [ -0.0013237600000000, 0.0002872900000000, -0.0009498800000000 ] - [ -0.0016232900000000, -0.0015857400000000, -0.0026390400000000 ] - [ -0.0017926900000000, -0.0001708600000000, -0.0003070400000000 ] - [ -0.0019031300000000, -0.0001115100000000, -0.0015117500000000 ] - [ -0.0017227700000000, -0.0000410900000000, -0.0003186000000000 ] - [ 0.0024301900000000, -0.0001485500000000, 0.0006378300000000 ] - [ 0.0026887400000000, -0.0022537600000000, 0.0026833900000000 ] - [ 0.0025071300000000, -0.0000877700000000, 0.0005857500000000 ] - [ 0.0024785200000000, 0.0011834200000000, 0.0012047500000000 ] - [ 0.0000979100000000, 0.0010126900000000, -0.0008522100000000 ] - [ 0.0015392400000000, 0.0025219400000000, -0.0023301300000000 ] - [ 0.0033150700000000, 0.0028247400000000, -0.0006189700000000 ] - [ 0.0008844800000000, 0.0008913500000000, -0.0014876700000000 ] - [ -0.0015747400000000, 0.0022610700000000, 0.0018604300000000 ] - [ -0.0000053200000000, 0.0013617300000000, 0.0013284300000000 ] - [ -0.0064820200000000, -0.0093624600000000, -0.0077181800000000 ] - [ 0.0000223700000000, 0.0012719400000000, 0.0013652400000000 ] - [ 0.0006854000000000, -0.0015565500000000, -0.0018459900000000 ] - [ 0.0000144900000000, -0.0016978800000000, -0.0000383100000000 ] - [ 0.0006720200000000, -0.0015724300000000, -0.0019312100000000 ] - [ -0.0007503300000000, 0.0005196200000000, 0.0004490300000000 ] - [ 0.0002418400000000, -0.0009447600000000, 0.0002347600000000 ] - [ -0.0006058900000000, -0.0022568300000000, 0.0028405300000000 ] - [ 0.0002283100000000, 0.0001230500000000, -0.0003275300000000 ] - [ -0.0001724900000000, -0.0013686200000000, 0.0019461200000000 ] - [ -0.0096085800000000, -0.0055047900000000, -0.0090295700000000 ] - [ -0.0008378800000000, 0.0005470900000000, 0.0013029400000000 ] - [ 0.0011713800000000, -0.0004909900000000, 0.0002266700000000 ] - [ -0.0007754200000000, -0.0017257200000000, 0.0027458500000000 ] - [ 0.0971193800000000, 0.0941934100000000, 0.0420279100000000 ] - [ -0.0014382300000000, -0.0006566100000000, -0.0014953200000000 ] - [ 0.0014950100000000, -0.0011659700000000, -0.0029565600000000 ] - [ -0.0013844100000000, -0.0011627300000000, -0.0011443600000000 ] - [ 0.0000736400000000, -0.0017854200000000, 0.0010049100000000 ] - [ -0.0012877400000000, 0.0005005500000000, -0.0030011900000000 ] - [ -0.0020055400000000, 0.0010796700000000, 0.0007025000000000 ] - [ -0.0005722200000000, 0.0010720700000000, -0.0032330900000000 ] - [ -0.0001531000000000, 0.0003021400000000, 0.0023029900000000 ] - [ -0.0010965400000000, -0.0038352100000000, -0.0015446900000000 ] - [ -0.0000729900000000, 0.0002474600000000, 0.0023233000000000 ] - [ 0.0017769200000000, 0.0039502800000000, -0.0010369200000000 ] - [ 0.0016528300000000, 0.0006258700000000, 0.0035450300000000 ] - [ 0.0100851200000000, -0.0006596400000000, -0.0027132000000000 ] - [ 0.0015323800000000, 0.0005463900000000, 0.0034650100000000 ] - [ 0.0028360800000000, 0.0004001900000000, 0.0036785100000000 ] - [ -0.0011383700000000, 0.0017926500000000, 0.0003862300000000 ] - [ -0.0030060300000000, 0.0008209000000000, -0.0038943900000000 ] - [ -0.0021904400000000, 0.0003928500000000, -0.0030471000000000 ] - [ -0.0023359500000000, 0.0003852600000000, -0.0039500600000000 ] - [ 0.0070250600000000, -0.0055719500000000, -0.0170155000000000 ] - [ -0.0026356600000000, -0.0004609500000000, -0.0035363600000000 ] - [ 0.0002761700000000, -0.0034283700000000, -0.0012249300000000 ] - [ -0.0023472000000000, -0.0003673400000000, -0.0036308000000000 ] - [ 0.0024680500000000, 0.0001984200000000, 0.0020346300000000 ] - [ 0.0002851600000000, -0.0011311300000000, 0.0049811600000000 ] - [ 0.0017986800000000, -0.0012758200000000, 0.0025334400000000 ] - [ 0.0017478100000000, -0.0002102900000000, 0.0043891900000000 ] - [ 0.0046598400000000, -0.0018461200000000, -0.0006500100000000 ] - [ 0.0027022600000000, -0.0018008300000000, -0.0006796400000000 ] - [ 0.0038931300000000, -0.0020308400000000, 0.0000339400000000 ] - [ 0.0026950000000000, -0.0017475100000000, -0.0006688900000000 ] - [ -0.0038337000000000, -0.0009848600000000, 0.0003915600000000 ] - [ -0.0052857900000000, -0.0031392900000000, 0.0004647800000000 ] - [ -0.0064070200000000, -0.0038424100000000, 0.0003068300000000 ] - [ -0.0032128600000000, -0.0014502400000000, 0.0005497700000000 ] - [ -0.0028725000000000, 0.0021007400000000, 0.0007608300000000 ] - [ -0.0029371800000000, 0.0015118500000000, -0.0002005200000000 ] - [ -0.0029740800000000, 0.0020333200000000, 0.0007506800000000 ] - [ -0.0027612800000000, 0.0014406800000000, 0.0000801700000000 ] - [ 0.0029109800000000, 0.0020753300000000, 0.0006408100000000 ] - [ 0.0027802700000000, 0.0023251600000000, -0.0013848800000000 ] - [ 0.0032173500000000, 0.0013712300000000, 0.0003941000000000 ] - [ 0.0025887900000000, 0.0016550400000000, -0.0009420100000000 ]- atom: 1 displacement: [ -0.0099998262564098, 0.0000000000000000, -0.0000589477872122 ] forces: - [ 0.1434614200000000, 0.1191344100000000, 0.0458810100000000 ] - [ 0.0026274100000000, 0.0003302300000000, 0.0001999600000000 ] - [ 0.0042165000000000, -0.0003300700000000, -0.0002807200000000 ] - [ 0.0026527300000000, 0.0000497000000000, 0.0001289300000000 ] - [ -0.0060243000000000, 0.0023264500000000, -0.0034838200000000 ] - [ -0.0052261800000000, 0.0013401000000000, 0.0002291700000000 ] - [ -0.0032273900000000, 0.0004266100000000, -0.0007311900000000 ] - [ -0.0033446400000000, -0.0002289500000000, 0.0007243500000000 ] - [ -0.0035747200000000, -0.0005200700000000, 0.0000475600000000 ] - [ -0.0081883300000000, -0.0086948800000000, -0.0068172900000000 ] - [ -0.0034756600000000, -0.0005357900000000, -0.0000496300000000 ] - [ -0.0020689300000000, 0.0005056100000000, -0.0002852700000000 ] - [ 0.0032732100000000, -0.0027347800000000, 0.0035215400000000 ] - [ 0.0027668800000000, 0.0000269000000000, -0.0005859000000000 ] - [ 0.0028321600000000, -0.0005689100000000, 0.0009202900000000 ] - [ 0.0029198000000000, 0.0000836400000000, -0.0006054400000000 ] - [ -0.0230163600000000, -0.0140899000000000, -0.0275575100000000 ] - [ -0.0007019200000000, 0.0004065500000000, -0.0002969500000000 ] - [ 0.0004401600000000, -0.0001410400000000, -0.0003050200000000 ] - [ -0.0005211400000000, 0.0000441400000000, 0.0000495800000000 ] - [ 0.0003207800000000, -0.0001986200000000, 0.0008311000000000 ] - [ -0.0013748800000000, -0.0007239500000000, -0.0016653500000000 ] - [ -0.0000348400000000, 0.0000965800000000, 0.0008469800000000 ] - [ -0.0004407500000000, 0.0003671800000000, -0.0012068100000000 ] - [ 0.0024367300000000, 0.0001446100000000, 0.0004409500000000 ] - [ 0.0013176600000000, 0.0006034400000000, 0.0016972700000000 ] - [ 0.0023497400000000, -0.0030583700000000, -0.0032803500000000 ] - [ 0.0012425000000000, 0.0012554000000000, 0.0015896000000000 ] - [ -0.0009145700000000, 0.0015052600000000, -0.0010951600000000 ] - [ -0.0026756700000000, -0.0000659700000000, -0.0010220200000000 ] - [ -0.0100486000000000, -0.0271852100000000, -0.0002763300000000 ] - [ -0.0022418600000000, 0.0005394600000000, -0.0010790600000000 ] - [ -0.0019356100000000, 0.0007675900000000, 0.0006133500000000 ] - [ -0.0017683300000000, -0.0006557500000000, -0.0017259500000000 ] - [ -0.0016550500000000, -0.0007187700000000, -0.0005166200000000 ] - [ -0.0018406900000000, -0.0007855900000000, -0.0017135600000000 ] - [ 0.0011352500000000, -0.0006749200000000, 0.0013910700000000 ] - [ 0.0008594800000000, 0.0014571600000000, -0.0006806400000000 ] - [ 0.0010582700000000, -0.0007389100000000, 0.0014427400000000 ] - [ 0.0010823200000000, -0.0020247400000000, 0.0008242500000000 ] - [ 0.0006201200000000, 0.0016640100000000, -0.0019447800000000 ] - [ -0.0008287200000000, 0.0001439200000000, -0.0004578400000000 ] - [ -0.0025886000000000, -0.0001395000000000, -0.0021857800000000 ] - [ -0.0001646600000000, 0.0017893500000000, -0.0013093000000000 ] - [ 0.0008582000000000, 0.0004190000000000, 0.0009375400000000 ] - [ -0.0007156600000000, 0.0013171500000000, 0.0014704500000000 ] - [ 0.0057778800000000, 0.0118996200000000, 0.0103872400000000 ] - [ -0.0007432000000000, 0.0014065400000000, 0.0014324500000000 ] - [ 0.0000355400000000, -0.0011208800000000, -0.0009521600000000 ] - [ 0.0007134100000000, -0.0009782700000000, -0.0027658500000000 ] - [ 0.0000536700000000, -0.0011122700000000, -0.0008734200000000 ] - [ 0.0014791300000000, -0.0032125100000000, -0.0032605300000000 ] - [ -0.0009622300000000, -0.0017323300000000, 0.0025642200000000 ] - [ -0.0001111500000000, -0.0004123700000000, -0.0000543600000000 ] - [ -0.0009526900000000, -0.0028080000000000, 0.0031324300000000 ] - [ -0.0005484100000000, -0.0013111600000000, 0.0008502900000000 ] - [ 0.0106222900000000, 0.0042324800000000, 0.0116766200000000 ] - [ 0.0018672100000000, -0.0018096800000000, 0.0013169700000000 ] - [ -0.0001392300000000, -0.0007646600000000, 0.0023975200000000 ] - [ 0.0018141900000000, 0.0004716600000000, -0.0001383700000000 ] - [ -0.0981251900000000, -0.0925960200000000, -0.0430772600000000 ] - [ 0.0004173800000000, -0.0006019700000000, -0.0011247400000000 ] - [ -0.0025227500000000, -0.0000946400000000, 0.0003360400000000 ] - [ 0.0003642900000000, -0.0000938700000000, -0.0014756300000000 ] - [ -0.0011030500000000, 0.0030601100000000, -0.0036301900000000 ] - [ 0.0002673900000000, 0.0007610000000000, 0.0003891900000000 ] - [ 0.0009809700000000, 0.0001764300000000, -0.0033258100000000 ] - [ -0.0004530900000000, 0.0001823600000000, 0.0006242100000000 ] - [ 0.0011723000000000, 0.0009630300000000, 0.0003209200000000 ] - [ 0.0021312700000000, 0.0051199000000000, 0.0041796100000000 ] - [ 0.0010994400000000, 0.0010097200000000, 0.0002996000000000 ] - [ -0.0007779500000000, -0.0027136100000000, 0.0036749500000000 ] - [ 0.0026256400000000, 0.0004334600000000, 0.0032443100000000 ] - [ -0.0066514900000000, 0.0015862300000000, 0.0097371900000000 ] - [ 0.0027466900000000, 0.0005125000000000, 0.0033230900000000 ] - [ 0.0014357700000000, 0.0006645600000000, 0.0031027200000000 ] - [ -0.0031709800000000, -0.0007475800000000, -0.0071736400000000 ] - [ -0.0012706300000000, 0.0002379600000000, -0.0028907800000000 ] - [ -0.0020886300000000, 0.0006663900000000, -0.0037400500000000 ] - [ -0.0019391900000000, 0.0006747600000000, -0.0028347800000000 ] - [ -0.0115394100000000, 0.0044626200000000, 0.0102565500000000 ] - [ -0.0016354900000000, -0.0005976700000000, -0.0032508400000000 ] - [ -0.0045505300000000, 0.0023730900000000, -0.0055650400000000 ] - [ -0.0019273200000000, -0.0006920400000000, -0.0031543200000000 ] - [ 0.0018101700000000, -0.0012563500000000, 0.0047547300000000 ] - [ 0.0040079900000000, 0.0000803900000000, 0.0017774300000000 ] - [ 0.0024807000000000, 0.0002145300000000, 0.0042542500000000 ] - [ 0.0025295700000000, -0.0008492800000000, 0.0023943700000000 ] - [ 0.0014135400000000, -0.0018996000000000, -0.0005085400000000 ] - [ 0.0033749200000000, -0.0019442400000000, -0.0004854600000000 ] - [ 0.0021894200000000, -0.0016830000000000, -0.0011555000000000 ] - [ 0.0033822300000000, -0.0019977200000000, -0.0004957900000000 ] - [ -0.0022377200000000, -0.0027550100000000, 0.0007744500000000 ] - [ -0.0007553900000000, -0.0005906100000000, 0.0007063100000000 ] - [ 0.0003400300000000, 0.0001014400000000, 0.0008649500000000 ] - [ -0.0028618800000000, -0.0022979200000000, 0.0006146500000000 ] - [ -0.0032008600000000, 0.0016427300000000, 0.0004061500000000 ] - [ -0.0031393400000000, 0.0022343700000000, 0.0013688200000000 ] - [ -0.0031020700000000, 0.0017196700000000, 0.0004219900000000 ] - [ -0.0033146500000000, 0.0023062000000000, 0.0010885900000000 ] - [ 0.0031727700000000, 0.0016652800000000, -0.0018069400000000 ] - [ 0.0032955200000000, 0.0014172500000000, 0.0002230300000000 ] - [ 0.0028596400000000, 0.0023746800000000, -0.0015628400000000 ] - [ 0.0034902800000000, 0.0020925200000000, -0.0002224000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.1198811400000000, -0.2823283100000000, -0.1442268000000000 ] - [ 0.0033492100000000, 0.0005505200000000, 0.0005837700000000 ] - [ 0.0040060500000000, 0.0041903200000000, 0.0007401300000000 ] - [ 0.0036271600000000, 0.0011558300000000, 0.0008595300000000 ] - [ -0.0013686500000000, -0.0013248400000000, 0.0013742500000000 ] - [ -0.0023472800000000, -0.0012364600000000, 0.0012278700000000 ] - [ -0.0032516700000000, 0.0011626300000000, -0.0005130600000000 ] - [ -0.0039043700000000, 0.0016389200000000, -0.0009517500000000 ] - [ -0.0031645000000000, 0.0003995600000000, 0.0002405700000000 ] - [ 0.0048709500000000, 0.0065750600000000, 0.0051496200000000 ] - [ -0.0031438900000000, -0.0008678700000000, -0.0001828200000000 ] - [ -0.0041803200000000, -0.0008513900000000, -0.0010627100000000 ] - [ 0.0009580100000000, 0.0016249800000000, -0.0006526500000000 ] - [ 0.0037035100000000, -0.0007400600000000, 0.0007018700000000 ] - [ 0.0031110800000000, -0.0007839200000000, 0.0002364800000000 ] - [ 0.0037614500000000, -0.0010421600000000, 0.0006270000000000 ] - [ 0.0068757400000000, -0.0011369100000000, 0.0062762100000000 ] - [ 0.0006680100000000, -0.0002876900000000, 0.0006969400000000 ] - [ -0.0009495800000000, 0.0019728200000000, -0.0020217300000000 ] - [ 0.0002878700000000, 0.0007034500000000, 0.0008067700000000 ] - [ -0.0008536300000000, 0.0003159800000000, -0.0006463800000000 ] - [ 0.0018826400000000, 0.0006243700000000, 0.0017288600000000 ] - [ -0.0003124600000000, -0.0007853100000000, -0.0000974700000000 ] - [ 0.0000427400000000, -0.0004641400000000, 0.0000967800000000 ] - [ 0.0017126400000000, 0.0007371800000000, 0.0006506900000000 ] - [ 0.0015759800000000, 0.0023225200000000, 0.0028191800000000 ] - [ 0.0031651500000000, 0.0005675300000000, 0.0026994000000000 ] - [ 0.0022352300000000, -0.0006414000000000, 0.0007401800000000 ] - [ -0.0034781300000000, 0.0083441000000000, -0.0037330100000000 ] - [ -0.0014575500000000, 0.0005967300000000, -0.0007283900000000 ] - [ 0.0225849600000000, 0.0254829900000000, -0.0005570600000000 ] - [ -0.0016750700000000, 0.0000047300000000, -0.0005611900000000 ] - [ -0.0022878400000000, -0.0014394400000000, -0.0013200400000000 ] - [ -0.0010971400000000, -0.0009707700000000, -0.0010055500000000 ] - [ -0.0030155500000000, 0.0010314000000000, -0.0009181400000000 ] - [ -0.0015558700000000, 0.0001509900000000, -0.0004241900000000 ] - [ 0.0014360800000000, -0.0010521700000000, 0.0011522700000000 ] - [ 0.0015722600000000, -0.0016621200000000, 0.0013759600000000 ] - [ 0.0019113400000000, 0.0001178900000000, 0.0010780000000000 ] - [ 0.0030626000000000, 0.0019699500000000, 0.0002761800000000 ] - [ 0.0004094100000000, 0.0017239500000000, -0.0018459200000000 ] - [ 0.0002997500000000, 0.0019953500000000, -0.0013453100000000 ] - [ 0.0018721900000000, 0.0013443400000000, -0.0003627600000000 ] - [ 0.0002368800000000, 0.0002663800000000, -0.0007150000000000 ] - [ -0.0003901700000000, 0.0047332200000000, -0.0000617500000000 ] - [ -0.0004010000000000, 0.0018759500000000, 0.0019968000000000 ] - [ -0.0034462800000000, 0.0331388700000000, 0.0340886300000000 ] - [ -0.0001604700000000, 0.0012062500000000, 0.0015894400000000 ] - [ 0.0005070400000000, -0.0017684900000000, -0.0015632800000000 ] - [ 0.0004825800000000, -0.0023944700000000, -0.0021525900000000 ] - [ -0.0004892000000000, 0.0001109000000000, 0.0000504000000000 ] - [ 0.0000212000000000, 0.0007085800000000, -0.0000187300000000 ] - [ -0.0008066900000000, -0.0020362500000000, 0.0012984300000000 ] - [ -0.0003172600000000, -0.0018569300000000, 0.0018804900000000 ] - [ -0.0006278100000000, 0.0002813100000000, 0.0001228600000000 ] - [ 0.0001220400000000, -0.0010684500000000, 0.0015332600000000 ] - [ -0.0045758500000000, -0.0015336800000000, -0.0036602100000000 ] - [ -0.0010507600000000, 0.0020632000000000, 0.0001357400000000 ] - [ 0.0009891700000000, -0.0010876600000000, 0.0024007000000000 ] - [ 0.0020511600000000, -0.0031278500000000, 0.0005622900000000 ] - [ 0.1013988200000000, 0.2231073900000000, 0.0925651000000000 ] - [ -0.0009336600000000, -0.0002639400000000, -0.0020861300000000 ] - [ -0.0028351300000000, -0.0088094000000000, 0.0013766400000000 ] - [ -0.0009948000000000, -0.0013089800000000, -0.0022576500000000 ] - [ 0.0009659300000000, -0.0023435400000000, -0.0000574200000000 ] - [ -0.0016835000000000, 0.0000862400000000, -0.0024493200000000 ] - [ 0.0001377200000000, 0.0014066900000000, -0.0011652600000000 ] - [ -0.0010469100000000, 0.0015455000000000, -0.0016313300000000 ] - [ 0.0020662600000000, -0.0009408700000000, 0.0009183800000000 ] - [ -0.0019280900000000, -0.0048779800000000, -0.0011569300000000 ] - [ 0.0003602300000000, 0.0012772900000000, 0.0009264900000000 ] - [ 0.0017800100000000, 0.0025503300000000, 0.0024190100000000 ] - [ 0.0022191900000000, 0.0004571600000000, 0.0030054400000000 ] - [ -0.0008848500000000, 0.0020735400000000, 0.0032642500000000 ] - [ 0.0015281600000000, 0.0004877700000000, 0.0033532800000000 ] - [ 0.0027117300000000, -0.0008946400000000, 0.0040566000000000 ] - [ -0.0009390800000000, 0.0011067500000000, -0.0022296800000000 ] - [ -0.0030371600000000, 0.0008191300000000, -0.0034781700000000 ] - [ -0.0015205700000000, 0.0005105700000000, -0.0035484200000000 ] - [ -0.0022678300000000, 0.0001870700000000, -0.0037918900000000 ] - [ -0.0080120400000000, -0.0001679400000000, 0.0114762300000000 ] - [ -0.0024462500000000, -0.0005925500000000, -0.0036499300000000 ] - [ -0.0002774000000000, -0.0050960100000000, -0.0006405300000000 ] - [ -0.0020824400000000, -0.0003895100000000, -0.0039868900000000 ] - [ 0.0021814500000000, 0.0000327500000000, 0.0026701000000000 ] - [ 0.0040972000000000, -0.0002362700000000, -0.0011360500000000 ] - [ 0.0014200000000000, -0.0012377500000000, 0.0030875800000000 ] - [ 0.0019125300000000, -0.0000867000000000, 0.0043347400000000 ] - [ 0.0034563700000000, -0.0019636700000000, 0.0020902700000000 ] - [ 0.0028073100000000, -0.0022363100000000, -0.0011453200000000 ] - [ 0.0029350300000000, -0.0071063400000000, -0.0077729300000000 ] - [ 0.0026655300000000, -0.0016342700000000, -0.0007394400000000 ] - [ -0.0019339900000000, -0.0017110600000000, 0.0012004400000000 ] - [ -0.0038401400000000, -0.0023263400000000, 0.0003217000000000 ] - [ -0.0079681700000000, -0.0041171200000000, -0.0004966800000000 ] - [ -0.0028399800000000, -0.0014524000000000, 0.0002961700000000 ] - [ -0.0029822000000000, 0.0026911700000000, 0.0004802200000000 ] - [ -0.0037750800000000, 0.0028265100000000, 0.0004336000000000 ] - [ -0.0026352800000000, 0.0002638500000000, -0.0005240400000000 ] - [ -0.0028918900000000, 0.0010272900000000, 0.0001301200000000 ] - [ 0.0026733300000000, 0.0035188800000000, 0.0004549500000000 ] - [ 0.0029265500000000, 0.0022950700000000, -0.0009459100000000 ] - [ 0.0038054800000000, 0.0008422300000000, 0.0002734300000000 ] - [ 0.0025056100000000, 0.0014804000000000, -0.0007138600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.1187910900000000, 0.2726500400000000, 0.1382119700000000 ] - [ 0.0030165800000000, 0.0004453700000000, -0.0000259600000000 ] - [ 0.0023523200000000, -0.0031942300000000, -0.0001863100000000 ] - [ 0.0027384400000000, -0.0001570000000000, -0.0003002700000000 ] - [ -0.0050080200000000, 0.0023221100000000, -0.0019438800000000 ] - [ -0.0040089700000000, 0.0022344900000000, -0.0017952200000000 ] - [ -0.0031095700000000, -0.0001667900000000, -0.0000423600000000 ] - [ -0.0024623100000000, -0.0006371500000000, 0.0003902500000000 ] - [ -0.0031979200000000, -0.0013880400000000, -0.0007930400000000 ] - [ -0.0113395800000000, -0.0076183400000000, -0.0057752200000000 ] - [ -0.0032185900000000, -0.0001293600000000, -0.0003735400000000 ] - [ -0.0021882500000000, -0.0001530500000000, 0.0005011100000000 ] - [ 0.0054027700000000, -0.0026074100000000, 0.0011977000000000 ] - [ 0.0026590900000000, -0.0002536200000000, -0.0001451100000000 ] - [ 0.0032530200000000, -0.0002128700000000, 0.0003211600000000 ] - [ 0.0026055900000000, 0.0000413200000000, -0.0000664100000000 ] - [ -0.0070712000000000, 0.0013252800000000, -0.0064549000000000 ] - [ -0.0006666600000000, 0.0005985800000000, -0.0006969200000000 ] - [ 0.0009586500000000, -0.0016561400000000, 0.0020323300000000 ] - [ -0.0002867700000000, -0.0003856500000000, -0.0008062600000000 ] - [ 0.0008493000000000, -0.0006269400000000, 0.0006444800000000 ] - [ -0.0018905300000000, -0.0009393200000000, -0.0017372400000000 ] - [ 0.0003118500000000, 0.0004657200000000, 0.0000975400000000 ] - [ -0.0000406100000000, 0.0001430700000000, -0.0000934100000000 ] - [ 0.0018531700000000, 0.0000946300000000, 0.0013805400000000 ] - [ 0.0019856000000000, -0.0014939800000000, -0.0007881100000000 ] - [ 0.0004107900000000, 0.0002302200000000, -0.0006926400000000 ] - [ 0.0013301600000000, 0.0014631500000000, 0.0012866400000000 ] - [ -0.0000505800000000, -0.0075776300000000, 0.0017103000000000 ] - [ -0.0021021300000000, 0.0002320200000000, -0.0013005100000000 ] - [ -0.0256377000000000, -0.0242461600000000, -0.0014999800000000 ] - [ -0.0018882900000000, 0.0008184500000000, -0.0014668400000000 ] - [ -0.0012782400000000, 0.0006070500000000, -0.0007119200000000 ] - [ -0.0024648800000000, 0.0001437700000000, -0.0010233800000000 ] - [ -0.0005541300000000, -0.0018497400000000, -0.0011128500000000 ] - [ -0.0020084800000000, -0.0009745800000000, -0.0016047500000000 ] - [ 0.0021279200000000, 0.0002248100000000, 0.0008790200000000 ] - [ 0.0019968900000000, 0.0008294800000000, 0.0006596600000000 ] - [ 0.0016529600000000, -0.0009405300000000, 0.0009539200000000 ] - [ 0.0004984500000000, -0.0027990600000000, 0.0017532800000000 ] - [ 0.0003136000000000, 0.0009566000000000, -0.0009505400000000 ] - [ 0.0004245400000000, 0.0006884900000000, -0.0014560700000000 ] - [ -0.0011727800000000, 0.0013078700000000, -0.0024212200000000 ] - [ 0.0004847900000000, 0.0024108600000000, -0.0020837300000000 ] - [ -0.0003372700000000, -0.0020881800000000, 0.0028766100000000 ] - [ -0.0003190800000000, 0.0008040700000000, 0.0008020500000000 ] - [ 0.0026389700000000, -0.0299650300000000, -0.0306727700000000 ] - [ -0.0005589700000000, 0.0014710600000000, 0.0012077700000000 ] - [ 0.0002156800000000, -0.0009121700000000, -0.0012350700000000 ] - [ 0.0002408300000000, -0.0002875900000000, -0.0006370900000000 ] - [ 0.0012052500000000, -0.0027724900000000, -0.0028299900000000 ] - [ 0.0007048800000000, -0.0033886500000000, -0.0027818100000000 ] - [ 0.0000860100000000, -0.0006445700000000, 0.0014992800000000 ] - [ -0.0004034600000000, -0.0008250500000000, 0.0009214600000000 ] - [ -0.0000954700000000, -0.0029508200000000, 0.0026685100000000 ] - [ -0.0008424900000000, -0.0016092400000000, 0.0012648600000000 ] - [ 0.0056648900000000, 0.0003181600000000, 0.0063445800000000 ] - [ 0.0020747200000000, -0.0033177700000000, 0.0024847100000000 ] - [ 0.0000262100000000, -0.0001762700000000, 0.0002108800000000 ] - [ -0.0010232700000000, 0.0018583400000000, 0.0020608600000000 ] - [ -0.0952622000000000, -0.2141883400000000, -0.0885042700000000 ] - [ -0.0000923600000000, -0.0009920100000000, -0.0005349500000000 ] - [ 0.0018139300000000, 0.0075486800000000, -0.0039933700000000 ] - [ -0.0000326000000000, 0.0000467700000000, -0.0003630900000000 ] - [ -0.0019804700000000, 0.0035855200000000, -0.0025564100000000 ] - [ 0.0006611200000000, 0.0011714900000000, -0.0001693100000000 ] - [ -0.0011619200000000, -0.0001449100000000, -0.0014530200000000 ] - [ 0.0000214700000000, -0.0002814300000000, -0.0009935800000000 ] - [ -0.0010297300000000, 0.0021879400000000, 0.0016958800000000 ] - [ 0.0029488400000000, 0.0061432000000000, 0.0037790200000000 ] - [ 0.0006634200000000, -0.0000141100000000, 0.0016911800000000 ] - [ -0.0007549600000000, -0.0012666100000000, 0.0001947900000000 ] - [ 0.0020572200000000, 0.0006016500000000, 0.0037789600000000 ] - [ 0.0051809400000000, -0.0010407900000000, 0.0034861900000000 ] - [ 0.0027440000000000, 0.0005707600000000, 0.0034317000000000 ] - [ 0.0015709000000000, 0.0019529400000000, 0.0027363500000000 ] - [ -0.0033386000000000, -0.0000346700000000, -0.0045377500000000 ] - [ -0.0012361900000000, 0.0002380600000000, -0.0033096700000000 ] - [ -0.0027525200000000, 0.0005479300000000, -0.0032395500000000 ] - [ -0.0020084100000000, 0.0008739900000000, -0.0029967800000000 ] - [ 0.0038186100000000, -0.0009920800000000, -0.0187089900000000 ] - [ -0.0018333700000000, -0.0004663200000000, -0.0031372700000000 ] - [ -0.0039881600000000, 0.0040267800000000, -0.0061322300000000 ] - [ -0.0021945100000000, -0.0006691700000000, -0.0028024600000000 ] - [ 0.0020947200000000, -0.0010969000000000, 0.0041191900000000 ] - [ 0.0001861800000000, -0.0008094200000000, 0.0079028400000000 ] - [ 0.0028533800000000, 0.0001836900000000, 0.0037007800000000 ] - [ 0.0023640800000000, -0.0009715300000000, 0.0024549200000000 ] - [ 0.0026248300000000, -0.0017953800000000, -0.0032577100000000 ] - [ 0.0032680400000000, -0.0015095300000000, -0.0000206700000000 ] - [ 0.0031268600000000, 0.0033348700000000, 0.0065721300000000 ] - [ 0.0034092000000000, -0.0021095000000000, -0.0004260100000000 ] - [ -0.0041418200000000, -0.0020421600000000, -0.0000365000000000 ] - [ -0.0022424400000000, -0.0014237900000000, 0.0008449400000000 ] - [ 0.0018506400000000, 0.0003605400000000, 0.0016414600000000 ] - [ -0.0032346100000000, -0.0022901600000000, 0.0008698800000000 ] - [ -0.0030952200000000, 0.0010584200000000, 0.0006861900000000 ] - [ -0.0022981300000000, 0.0009157200000000, 0.0007304400000000 ] - [ -0.0034357900000000, 0.0034786200000000, 0.0016884800000000 ] - [ -0.0031816000000000, 0.0027166500000000, 0.0010356700000000 ] - [ 0.0033956800000000, 0.0002356500000000, -0.0016159300000000 ] - [ 0.0031494100000000, 0.0014514700000000, -0.0002217100000000 ] - [ 0.0022734600000000, 0.0029035700000000, -0.0014339000000000 ] - [ 0.0035698100000000, 0.0022643000000000, -0.0004520500000000 ]- atom: 1 displacement: [ -0.0062464646882355, 0.0000000000000000, 0.0078090766994970 ] forces: - [ 0.0551172300000000, -0.0341396500000000, -0.0916243600000000 ] - [ 0.0028936500000000, 0.0006319300000000, 0.0007262900000000 ] - [ 0.0042747800000000, 0.0003380100000000, -0.0010781700000000 ] - [ 0.0029633900000000, 0.0006709600000000, 0.0008651600000000 ] - [ -0.0024706300000000, 0.0003484500000000, -0.0004306300000000 ] - [ -0.0048638700000000, -0.0001522000000000, 0.0017669300000000 ] - [ -0.0028542400000000, 0.0006361500000000, -0.0007881400000000 ] - [ -0.0040679400000000, 0.0005663200000000, 0.0005269600000000 ] - [ -0.0036870900000000, -0.0001052700000000, 0.0004520100000000 ] - [ -0.0012223100000000, -0.0012960700000000, -0.0021666400000000 ] - [ -0.0035479100000000, -0.0004458900000000, 0.0002887700000000 ] - [ -0.0024750600000000, -0.0004859800000000, -0.0009833000000000 ] - [ 0.0007079800000000, -0.0011723900000000, 0.0031439400000000 ] - [ 0.0035975500000000, -0.0005013600000000, -0.0000391200000000 ] - [ 0.0024586500000000, -0.0005089900000000, 0.0008958800000000 ] - [ 0.0037094600000000, -0.0004060700000000, -0.0002119200000000 ] - [ 0.0071804800000000, 0.0020433700000000, -0.0015604100000000 ] - [ -0.0000752700000000, 0.0000871600000000, 0.0005006500000000 ] - [ 0.0003460800000000, 0.0004788700000000, -0.0013357200000000 ] - [ -0.0001553000000000, 0.0004898500000000, 0.0010848800000000 ] - [ -0.0006685100000000, -0.0000913000000000, 0.0002610900000000 ] - [ 0.0003993600000000, -0.0001730300000000, -0.0001680800000000 ] - [ -0.0005730700000000, -0.0001998500000000, 0.0007194300000000 ] - [ 0.0005062600000000, -0.0000720700000000, -0.0005022400000000 ] - [ 0.0027065900000000, 0.0000266700000000, 0.0003634300000000 ] - [ 0.0011488000000000, 0.0024770700000000, 0.0037107000000000 ] - [ 0.0032277000000000, -0.0003051100000000, 0.0007446300000000 ] - [ 0.0015039800000000, 0.0005674000000000, 0.0016324700000000 ] - [ -0.0011417200000000, 0.0037715100000000, -0.0037247400000000 ] - [ -0.0024838000000000, -0.0001509900000000, -0.0005232900000000 ] - [ -0.0124201100000000, -0.0239788700000000, -0.0072111500000000 ] - [ -0.0021110900000000, 0.0002463500000000, -0.0005791100000000 ] - [ -0.0027236400000000, 0.0003787900000000, 0.0005110900000000 ] - [ -0.0008516100000000, -0.0009800500000000, -0.0014458300000000 ] - [ -0.0030271100000000, 0.0002257100000000, -0.0002273000000000 ] - [ -0.0013713400000000, -0.0005486200000000, -0.0012889600000000 ] - [ 0.0008249200000000, -0.0009603700000000, 0.0015849400000000 ] - [ 0.0020395900000000, 0.0004859100000000, -0.0003341500000000 ] - [ 0.0008902600000000, -0.0007095700000000, 0.0015506300000000 ] - [ 0.0023522200000000, -0.0000583900000000, 0.0001349700000000 ] - [ 0.0009547300000000, 0.0018297900000000, -0.0023852400000000 ] - [ -0.0010845400000000, 0.0004742500000000, -0.0001547800000000 ] - [ 0.0016267300000000, 0.0026885000000000, -0.0028202400000000 ] - [ -0.0004080000000000, 0.0009014400000000, -0.0006005300000000 ] - [ 0.0010886100000000, -0.0001856800000000, -0.0000401700000000 ] - [ -0.0007878700000000, 0.0018374400000000, 0.0022129800000000 ] - [ 0.0010843500000000, 0.0354712400000000, 0.0224721400000000 ] - [ -0.0006388000000000, 0.0015181300000000, 0.0018572300000000 ] - [ -0.0002177200000000, -0.0008596700000000, -0.0004549000000000 ] - [ 0.0018363700000000, -0.0021067800000000, -0.0018409700000000 ] - [ -0.0005842100000000, -0.0002304000000000, 0.0001675000000000 ] - [ 0.0014727900000000, -0.0015384900000000, -0.0021165500000000 ] - [ -0.0016098400000000, -0.0020546600000000, 0.0023830000000000 ] - [ 0.0002815800000000, -0.0006449300000000, 0.0003993900000000 ] - [ -0.0016759600000000, -0.0018289600000000, 0.0025670500000000 ] - [ -0.0000260100000000, -0.0012148200000000, 0.0010622900000000 ] - [ -0.0013361600000000, -0.0010841600000000, 0.0010430500000000 ] - [ 0.0007309400000000, 0.0002080800000000, 0.0000183400000000 ] - [ -0.0005688100000000, -0.0004068900000000, 0.0029778400000000 ] - [ 0.0033759100000000, -0.0015945600000000, -0.0013756600000000 ] - [ -0.0264570800000000, 0.0099732400000000, 0.0442516800000000 ] - [ -0.0000095700000000, -0.0005887800000000, -0.0021873200000000 ] - [ -0.0044495300000000, -0.0012103500000000, 0.0030551500000000 ] - [ 0.0000049100000000, -0.0005488300000000, -0.0027391900000000 ] - [ 0.0011340000000000, 0.0008136700000000, -0.0027828300000000 ] - [ -0.0012248700000000, 0.0007039200000000, -0.0007278700000000 ] - [ 0.0019421600000000, 0.0004662200000000, -0.0034102200000000 ] - [ -0.0017253100000000, 0.0006605300000000, -0.0001784500000000 ] - [ 0.0024462200000000, 0.0001337900000000, -0.0002009900000000 ] - [ -0.0002472300000000, 0.0009262300000000, 0.0022366700000000 ] - [ 0.0017075500000000, 0.0008250000000000, -0.0003125600000000 ] - [ -0.0019342200000000, 0.0004755000000000, 0.0037023900000000 ] - [ 0.0025804900000000, 0.0003703500000000, 0.0029830400000000 ] - [ -0.0075353600000000, 0.0013062700000000, 0.0098450800000000 ] - [ 0.0025775600000000, 0.0004749700000000, 0.0031331700000000 ] - [ 0.0019248800000000, 0.0001865400000000, 0.0041585300000000 ] - [ -0.0019140000000000, 0.0000300200000000, -0.0062610400000000 ] - [ -0.0026686600000000, 0.0004889800000000, -0.0030626900000000 ] - [ -0.0014633200000000, 0.0006797300000000, -0.0038242300000000 ] - [ -0.0024541900000000, 0.0004280800000000, -0.0031426700000000 ] - [ -0.0188223300000000, 0.0069142100000000, 0.0352254000000000 ] - [ -0.0017884300000000, -0.0006011300000000, -0.0037974800000000 ] - [ -0.0036238100000000, 0.0015100700000000, -0.0042389400000000 ] - [ -0.0018768100000000, -0.0005663100000000, -0.0038065400000000 ] - [ 0.0016768200000000, -0.0005117700000000, 0.0035665000000000 ] - [ 0.0053356000000000, 0.0015825100000000, -0.0023167800000000 ] - [ 0.0016386800000000, -0.0007833300000000, 0.0035670700000000 ] - [ 0.0026417400000000, -0.0006938100000000, 0.0027791700000000 ] - [ 0.0025548900000000, -0.0006421000000000, -0.0010141300000000 ] - [ 0.0030087200000000, -0.0022510200000000, -0.0011765200000000 ] - [ 0.0025435600000000, -0.0043794700000000, -0.0057248400000000 ] - [ 0.0030663800000000, -0.0019330600000000, -0.0008262100000000 ] - [ -0.0028651600000000, -0.0022396600000000, 0.0015193100000000 ] - [ -0.0013055700000000, -0.0007404000000000, 0.0003733500000000 ] - [ -0.0005380200000000, -0.0013333500000000, 0.0019831400000000 ] - [ -0.0027822400000000, -0.0019260300000000, 0.0003868500000000 ] - [ -0.0029978700000000, 0.0015239700000000, -0.0002347300000000 ] - [ -0.0039174100000000, 0.0024544000000000, 0.0005287100000000 ] - [ -0.0027961500000000, 0.0008041900000000, -0.0002693800000000 ] - [ -0.0033903200000000, 0.0017217000000000, 0.0005890800000000 ] - [ 0.0036565700000000, 0.0021667700000000, -0.0007483900000000 ] - [ 0.0026937400000000, 0.0014323800000000, -0.0001437800000000 ] - [ 0.0031858100000000, 0.0018535900000000, -0.0009274300000000 ] - [ 0.0028957600000000, 0.0018353600000000, -0.0004424700000000 ]- atom: 1 displacement: [ 0.0062464646882355, 0.0000000000000000, -0.0078090766994970 ] forces: - [ -0.0479095800000000, 0.0373281000000000, 0.0946789400000000 ] - [ 0.0034686500000000, 0.0003635000000000, -0.0001709300000000 ] - [ 0.0020887300000000, 0.0006475500000000, 0.0016330000000000 ] - [ 0.0033966100000000, 0.0003201900000000, -0.0003115600000000 ] - [ -0.0039226400000000, 0.0006662800000000, -0.0001560800000000 ] - [ -0.0015055200000000, 0.0011705900000000, -0.0023412500000000 ] - [ -0.0035092700000000, 0.0003572000000000, 0.0002302500000000 ] - [ -0.0022911200000000, 0.0004192500000000, -0.0010776500000000 ] - [ -0.0026769900000000, -0.0008914000000000, -0.0010077500000000 ] - [ -0.0051589200000000, 0.0002984200000000, 0.0016077700000000 ] - [ -0.0028157000000000, -0.0005481100000000, -0.0008451300000000 ] - [ -0.0038811200000000, -0.0005089400000000, 0.0004301100000000 ] - [ 0.0056680700000000, 0.0001593000000000, -0.0025683200000000 ] - [ 0.0027636300000000, -0.0004922200000000, 0.0005932200000000 ] - [ 0.0039047000000000, -0.0004862200000000, -0.0003361200000000 ] - [ 0.0026525600000000, -0.0005864700000000, 0.0007656000000000 ] - [ -0.0073727500000000, -0.0018410900000000, 0.0013464300000000 ] - [ 0.0000689700000000, 0.0002287100000000, -0.0005071100000000 ] - [ -0.0003415300000000, -0.0001679300000000, 0.0013433200000000 ] - [ 0.0001503800000000, -0.0001799300000000, -0.0010943200000000 ] - [ 0.0006748600000000, -0.0002244800000000, -0.0002538900000000 ] - [ -0.0004058300000000, -0.0001437400000000, 0.0001614400000000 ] - [ 0.0005738400000000, -0.0001139600000000, -0.0007162300000000 ] - [ -0.0005048200000000, -0.0002433400000000, 0.0005012200000000 ] - [ 0.0008608800000000, 0.0007980500000000, 0.0016642100000000 ] - [ 0.0024103800000000, -0.0016735300000000, -0.0017010900000000 ] - [ 0.0003356600000000, 0.0011040400000000, 0.0012487600000000 ] - [ 0.0020552300000000, 0.0002669500000000, 0.0003989200000000 ] - [ -0.0024095600000000, -0.0029836900000000, 0.0017200900000000 ] - [ -0.0010820600000000, 0.0009760300000000, -0.0015089100000000 ] - [ 0.0088399500000000, 0.0249493200000000, 0.0052167700000000 ] - [ -0.0014542100000000, 0.0005816400000000, -0.0014525900000000 ] - [ -0.0008364300000000, -0.0011967800000000, -0.0025359000000000 ] - [ -0.0027145100000000, 0.0001564400000000, -0.0005862100000000 ] - [ -0.0005305200000000, -0.0010592600000000, -0.0018036600000000 ] - [ -0.0021939200000000, -0.0002784100000000, -0.0007427300000000 ] - [ 0.0027415300000000, 0.0001383800000000, 0.0004459800000000 ] - [ 0.0015260100000000, -0.0013009400000000, 0.0023577000000000 ] - [ 0.0026706700000000, -0.0001194900000000, 0.0004826400000000 ] - [ 0.0012110100000000, -0.0007738800000000, 0.0018949300000000 ] - [ -0.0002350000000000, 0.0008477300000000, -0.0004110900000000 ] - [ 0.0018027900000000, 0.0021953900000000, -0.0026420300000000 ] - [ -0.0009338500000000, -0.0000265700000000, 0.0000204300000000 ] - [ 0.0011297400000000, 0.0017871600000000, -0.0022044600000000 ] - [ -0.0018068100000000, 0.0028538300000000, 0.0028360100000000 ] - [ 0.0000668800000000, 0.0008378200000000, 0.0005807100000000 ] - [ -0.0018121500000000, -0.0324971600000000, -0.0196135700000000 ] - [ -0.0000838100000000, 0.0011614700000000, 0.0009397400000000 ] - [ 0.0009381600000000, -0.0018168800000000, -0.0023408000000000 ] - [ -0.0011166700000000, -0.0005660400000000, -0.0009499500000000 ] - [ 0.0013072400000000, -0.0024450700000000, -0.0029599800000000 ] - [ -0.0007537200000000, -0.0011469000000000, -0.0006833300000000 ] - [ 0.0008879500000000, -0.0006232800000000, 0.0004221100000000 ] - [ -0.0009991500000000, -0.0020259500000000, 0.0023891500000000 ] - [ 0.0009551800000000, -0.0008631100000000, 0.0002437600000000 ] - [ -0.0006946900000000, -0.0014635800000000, 0.0017333600000000 ] - [ 0.0024632200000000, -0.0001251600000000, 0.0016754600000000 ] - [ 0.0003092100000000, -0.0014888500000000, 0.0026123700000000 ] - [ 0.0015899800000000, -0.0008510000000000, -0.0003587800000000 ] - [ -0.0023602600000000, 0.0003577100000000, 0.0040034800000000 ] - [ 0.0248014600000000, -0.0127673500000000, -0.0477479200000000 ] - [ -0.0010083700000000, -0.0006713100000000, -0.0004279100000000 ] - [ 0.0034325900000000, -0.0000309100000000, -0.0056827300000000 ] - [ -0.0010231800000000, -0.0007063600000000, 0.0001272300000000 ] - [ -0.0021674600000000, 0.0004642300000000, 0.0001512800000000 ] - [ 0.0002046500000000, 0.0005548900000000, -0.0018859300000000 ] - [ -0.0029648700000000, 0.0007879600000000, 0.0007844500000000 ] - [ 0.0007008700000000, 0.0005920400000000, -0.0024360000000000 ] - [ -0.0014218500000000, 0.0011286700000000, 0.0028154800000000 ] - [ 0.0012702800000000, 0.0003303100000000, 0.0003829300000000 ] - [ -0.0006812300000000, 0.0004318700000000, 0.0029329700000000 ] - [ 0.0029447800000000, 0.0007750100000000, -0.0010900000000000 ] - [ 0.0016976700000000, 0.0006888800000000, 0.0038046100000000 ] - [ 0.0113237900000000, -0.0003333400000000, -0.0030406600000000 ] - [ 0.0017032400000000, 0.0005843300000000, 0.0036526500000000 ] - [ 0.0023476600000000, 0.0008791800000000, 0.0026294800000000 ] - [ -0.0023939600000000, 0.0010200700000000, -0.0005132600000000 ] - [ -0.0015958200000000, 0.0005666000000000, -0.0037240400000000 ] - [ -0.0028164800000000, 0.0003814200000000, -0.0029619400000000 ] - [ -0.0018199800000000, 0.0006338800000000, -0.0036417400000000 ] - [ 0.0149473800000000, -0.0088877000000000, -0.0435966800000000 ] - [ -0.0024854500000000, -0.0004581100000000, -0.0029875300000000 ] - [ -0.0006607500000000, -0.0025402300000000, -0.0025651300000000 ] - [ -0.0023997300000000, -0.0004939700000000, -0.0029771400000000 ] - [ 0.0025973000000000, -0.0005556300000000, 0.0032324200000000 ] - [ -0.0010738600000000, -0.0026770100000000, 0.0090845600000000 ] - [ 0.0026413100000000, -0.0002671100000000, 0.0032267900000000 ] - [ 0.0016381100000000, -0.0003673000000000, 0.0039996500000000 ] - [ 0.0035142000000000, -0.0030997000000000, -0.0001488200000000 ] - [ 0.0030709300000000, -0.0014927500000000, 0.0000157400000000 ] - [ 0.0035312500000000, 0.0006798500000000, 0.0045815200000000 ] - [ 0.0030131000000000, -0.0018138500000000, -0.0003379200000000 ] - [ -0.0032043500000000, -0.0015093300000000, -0.0003595400000000 ] - [ -0.0047478200000000, -0.0029956300000000, 0.0007983300000000 ] - [ -0.0055161800000000, -0.0023923100000000, -0.0008182100000000 ] - [ -0.0032938000000000, -0.0018218300000000, 0.0007816000000000 ] - [ -0.0030795200000000, 0.0022174300000000, 0.0014011600000000 ] - [ -0.0021485200000000, 0.0012825100000000, 0.0006348000000000 ] - [ -0.0032809200000000, 0.0029469800000000, 0.0014443000000000 ] - [ -0.0026844800000000, 0.0020282700000000, 0.0005770100000000 ] - [ 0.0024383500000000, 0.0015724200000000, -0.0004279200000000 ] - [ 0.0033788500000000, 0.0023077200000000, -0.0010172200000000 ] - [ 0.0028893600000000, 0.0018983400000000, -0.0002463400000000 ] - [ 0.0031818300000000, 0.0019111500000000, -0.0007208300000000 ]- atom: 17 displacement: [ 0.0099998262564098, 0.0000000000000000, 0.0000589477872122 ] forces: - [ 0.0261114400000000, 0.0074081500000000, 0.0278007100000000 ] - [ 0.0038832800000000, 0.0011715600000000, 0.0007516000000000 ] - [ 0.0027435800000000, -0.0004713100000000, 0.0003530300000000 ] - [ 0.0037016500000000, 0.0007877100000000, 0.0005023600000000 ] - [ 0.0201502300000000, -0.0066170500000000, 0.0278217400000000 ] - [ -0.0024821200000000, -0.0001715400000000, 0.0001913500000000 ] - [ -0.0036225300000000, 0.0014610000000000, -0.0001962100000000 ] - [ -0.0026645600000000, 0.0002037800000000, -0.0000480700000000 ] - [ -0.0034996500000000, -0.0013531700000000, -0.0013902500000000 ] - [ -0.0018140800000000, 0.0013945100000000, 0.0013296400000000 ] - [ -0.0031455200000000, -0.0008103900000000, -0.0009803800000000 ] - [ -0.0027366300000000, -0.0004546600000000, 0.0007180500000000 ] - [ 0.0028659800000000, 0.0003579200000000, -0.0008329300000000 ] - [ 0.0045570500000000, -0.0023994300000000, 0.0018929900000000 ] - [ 0.0032150600000000, -0.0001847800000000, -0.0004218600000000 ] - [ 0.0036221200000000, -0.0005395500000000, 0.0012771900000000 ] - [ -0.2521760600000000, -0.0025222800000000, -0.1669081900000000 ] - [ 0.0008970800000000, 0.0001571000000000, 0.0007449100000000 ] - [ -0.0018939200000000, 0.0001583200000000, -0.0013649700000000 ] - [ 0.0008121400000000, 0.0001567400000000, 0.0008474800000000 ] - [ -0.0003807500000000, -0.0001562200000000, -0.0012710200000000 ] - [ 0.0015836000000000, -0.0001578300000000, 0.0017508300000000 ] - [ -0.0003924000000000, -0.0001583200000000, -0.0012275400000000 ] - [ 0.0014533300000000, -0.0001575700000000, 0.0016250300000000 ] - [ 0.0002296900000000, -0.0002038800000000, 0.0007647500000000 ] - [ 0.0022588300000000, 0.0006219900000000, 0.0015097700000000 ] - [ -0.0060681800000000, 0.0066910800000000, 0.0067512900000000 ] - [ 0.0022913700000000, 0.0002070100000000, 0.0011422800000000 ] - [ -0.0033347200000000, 0.0010275100000000, -0.0012608500000000 ] - [ -0.0013052200000000, 0.0002004200000000, -0.0005178200000000 ] - [ -0.0095003900000000, -0.0060043900000000, 0.0048983700000000 ] - [ -0.0012722700000000, 0.0006212000000000, -0.0008890600000000 ] - [ -0.0014373700000000, -0.0007166000000000, -0.0020738200000000 ] - [ -0.0007762400000000, -0.0001320300000000, -0.0001122000000000 ] - [ -0.0013240400000000, -0.0005261400000000, -0.0018592900000000 ] - [ -0.0010851400000000, -0.0006021300000000, -0.0004125100000000 ] - [ 0.0021279400000000, -0.0001083100000000, -0.0000472100000000 ] - [ 0.0027866200000000, -0.0006904600000000, 0.0019152800000000 ] - [ 0.0022399500000000, -0.0002990500000000, 0.0001706400000000 ] - [ 0.0024774600000000, -0.0002257300000000, 0.0016156900000000 ] - [ -0.0002547300000000, 0.0010293400000000, -0.0017084600000000 ] - [ 0.0007161400000000, 0.0013025400000000, -0.0011491900000000 ] - [ 0.0284423200000000, 0.0270998200000000, 0.0034436500000000 ] - [ 0.0007149400000000, 0.0010953500000000, -0.0010881200000000 ] - [ -0.0009739000000000, 0.0016472300000000, 0.0010879300000000 ] - [ -0.0000033900000000, 0.0013737300000000, 0.0016476500000000 ] - [ 0.0271518500000000, -0.0238403000000000, 0.0061596200000000 ] - [ -0.0000053700000000, 0.0015852000000000, 0.0017110700000000 ] - [ 0.0005807800000000, -0.0019720300000000, -0.0025360500000000 ] - [ 0.0006614500000000, -0.0011611300000000, -0.0001308000000000 ] - [ 0.0008249000000000, -0.0023275900000000, -0.0029294100000000 ] - [ 0.0004238800000000, -0.0006882300000000, -0.0004344800000000 ] - [ -0.0001422600000000, -0.0007055700000000, 0.0002636100000000 ] - [ -0.0000596900000000, -0.0015144900000000, 0.0026671900000000 ] - [ 0.0001034700000000, -0.0003490400000000, -0.0001347600000000 ] - [ -0.0002993600000000, -0.0019945400000000, 0.0023663300000000 ] - [ 0.0833977400000000, 0.0306423400000000, 0.0457264800000000 ] - [ -0.0006399700000000, -0.0000913200000000, 0.0006312600000000 ] - [ 0.0028254100000000, -0.0002474800000000, 0.0022562100000000 ] - [ -0.0001811500000000, -0.0007077900000000, 0.0006328100000000 ] - [ 0.0790616900000000, -0.0294752200000000, 0.0390871000000000 ] - [ -0.0016682100000000, -0.0011715300000000, -0.0019881300000000 ] - [ 0.0018046000000000, -0.0010079200000000, -0.0003599200000000 ] - [ -0.0012034800000000, -0.0005443600000000, -0.0019862300000000 ] - [ -0.0010152800000000, 0.0000192800000000, 0.0009701100000000 ] - [ -0.0018594400000000, 0.0018392700000000, -0.0033669600000000 ] - [ -0.0010644200000000, 0.0010216700000000, 0.0006179300000000 ] - [ -0.0019432900000000, 0.0001313100000000, -0.0036527800000000 ] - [ 0.0000116000000000, 0.0012391300000000, 0.0035906800000000 ] - [ -0.0008352300000000, -0.0005742000000000, -0.0007441700000000 ] - [ -0.0000444200000000, 0.0002360700000000, 0.0032387100000000 ] - [ -0.0009206100000000, 0.0011207700000000, -0.0010313600000000 ] - [ 0.0017643600000000, 0.0004657200000000, 0.0044251800000000 ] - [ -0.0027051200000000, -0.0011399400000000, 0.0033501200000000 ] - [ 0.0018728000000000, 0.0006491400000000, 0.0040206200000000 ] - [ 0.0012324500000000, 0.0015682500000000, 0.0027644000000000 ] - [ -0.0025127500000000, 0.0005937400000000, -0.0023623100000000 ] - [ -0.0069989800000000, 0.0022044900000000, -0.0034329600000000 ] - [ -0.0024034400000000, 0.0004111400000000, -0.0027681800000000 ] - [ -0.0030482200000000, -0.0005176800000000, -0.0040292600000000 ] - [ 0.0001308700000000, -0.0051230900000000, -0.0080921800000000 ] - [ -0.0021019800000000, -0.0006147500000000, -0.0042532700000000 ] - [ -0.0021903300000000, 0.0011942000000000, -0.0050425200000000 ] - [ -0.0022215900000000, -0.0003169100000000, -0.0036004600000000 ] - [ 0.0044240000000000, 0.0040842600000000, -0.0013207700000000 ] - [ 0.0021753000000000, -0.0004455400000000, 0.0025338200000000 ] - [ 0.0021023100000000, -0.0022166800000000, 0.0017575400000000 ] - [ 0.0020602100000000, -0.0007465900000000, 0.0031786200000000 ] - [ 0.0039992100000000, -0.0025253100000000, 0.0000937900000000 ] - [ 0.0022969300000000, -0.0017892200000000, -0.0010202400000000 ] - [ 0.0056274000000000, 0.0028896600000000, 0.0069599000000000 ] - [ 0.0025337500000000, -0.0019599500000000, -0.0009403200000000 ] - [ -0.0020651900000000, -0.0012296000000000, 0.0012557800000000 ] - [ -0.0037770300000000, -0.0019546200000000, 0.0001450900000000 ] - [ -0.0004244700000000, -0.0066455100000000, 0.0081665600000000 ] - [ -0.0035411800000000, -0.0017861400000000, 0.0002261200000000 ] - [ -0.0017071800000000, 0.0029740900000000, 0.0012470300000000 ] - [ -0.0036258800000000, 0.0017150900000000, -0.0003091300000000 ] - [ -0.0028474300000000, 0.0026867200000000, 0.0017267400000000 ] - [ -0.0034406700000000, 0.0017205100000000, -0.0000483800000000 ] - [ 0.0043724000000000, 0.0007673200000000, 0.0000751900000000 ] - [ 0.0024493900000000, 0.0020285300000000, -0.0014742900000000 ] - [ 0.0032295200000000, 0.0010580800000000, 0.0005629200000000 ] - [ 0.0026373800000000, 0.0020271300000000, -0.0012134800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0173679700000000, -0.0007622300000000, 0.0141071900000000 ] - [ 0.0029349100000000, 0.0000561400000000, -0.0000092800000000 ] - [ 0.0034763500000000, 0.0023091500000000, 0.0009275000000000 ] - [ 0.0032923700000000, 0.0010425000000000, 0.0007963800000000 ] - [ -0.0173679700000000, -0.0007622300000000, -0.0141071900000000 ] - [ -0.0029349100000000, 0.0000561400000000, 0.0000092800000000 ] - [ -0.0034763500000000, 0.0023091500000000, -0.0009275000000000 ] - [ -0.0032923700000000, 0.0010425000000000, -0.0007963800000000 ] - [ -0.0031420500000000, -0.0000265800000000, -0.0001617100000000 ] - [ -0.0026203700000000, 0.0002832400000000, 0.0001517900000000 ] - [ -0.0034336800000000, -0.0011220500000000, -0.0005345900000000 ] - [ -0.0037034000000000, -0.0008011300000000, -0.0005860200000000 ] - [ 0.0031420500000000, -0.0000265800000000, 0.0001617100000000 ] - [ 0.0026203700000000, 0.0002832400000000, -0.0001517900000000 ] - [ 0.0034336800000000, -0.0011220500000000, 0.0005345900000000 ] - [ 0.0037034000000000, -0.0008011300000000, 0.0005860200000000 ] - [ 0.0000000000000000, -0.1363889800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000868200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012109000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004191200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004368100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001298400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005241100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004336100000000, 0.0000000000000000 ] - [ 0.0015633600000000, 0.0017298300000000, 0.0007174400000000 ] - [ 0.0016769800000000, 0.0008573800000000, 0.0012534000000000 ] - [ 0.0084790200000000, 0.0064852000000000, 0.0207615500000000 ] - [ 0.0018924500000000, -0.0000153100000000, 0.0007827800000000 ] - [ -0.0015633600000000, 0.0017298300000000, -0.0007174400000000 ] - [ -0.0016769800000000, 0.0008573800000000, -0.0012534000000000 ] - [ -0.0084790200000000, 0.0064852000000000, -0.0207615500000000 ] - [ -0.0018924500000000, -0.0000153100000000, -0.0007827800000000 ] - [ -0.0015521300000000, -0.0010509000000000, -0.0009290000000000 ] - [ -0.0016923600000000, -0.0009684500000000, -0.0012007600000000 ] - [ -0.0016535100000000, 0.0003743800000000, -0.0010521500000000 ] - [ -0.0019783800000000, 0.0001181900000000, -0.0008138800000000 ] - [ 0.0015521300000000, -0.0010509000000000, 0.0009290000000000 ] - [ 0.0016923600000000, -0.0009684500000000, 0.0012007600000000 ] - [ 0.0016535100000000, 0.0003743800000000, 0.0010521500000000 ] - [ 0.0019783800000000, 0.0001181900000000, 0.0008138800000000 ] - [ 0.0005043400000000, 0.0026476300000000, -0.0020245400000000 ] - [ 0.0004398700000000, 0.0016946300000000, -0.0015720600000000 ] - [ 0.0150550900000000, 0.0035818900000000, 0.0031714200000000 ] - [ 0.0003035400000000, 0.0010196100000000, -0.0012367800000000 ] - [ -0.0005043400000000, 0.0026476300000000, 0.0020245400000000 ] - [ -0.0004398700000000, 0.0016946300000000, 0.0015720600000000 ] - [ -0.0150550900000000, 0.0035818900000000, -0.0031714200000000 ] - [ -0.0003035400000000, 0.0010196100000000, 0.0012367800000000 ] - [ 0.0005115900000000, -0.0023420700000000, -0.0020804900000000 ] - [ 0.0004407000000000, -0.0017767300000000, -0.0015258500000000 ] - [ -0.0000496900000000, -0.0005738800000000, -0.0008576000000000 ] - [ 0.0001915300000000, -0.0008607400000000, -0.0011555200000000 ] - [ -0.0005115900000000, -0.0023420700000000, 0.0020804900000000 ] - [ -0.0004407000000000, -0.0017767300000000, 0.0015258500000000 ] - [ 0.0000496900000000, -0.0005738800000000, 0.0008576000000000 ] - [ -0.0001915300000000, -0.0008607400000000, 0.0011555200000000 ] - [ 0.0382182400000000, 0.0662346000000000, 0.0357419900000000 ] - [ 0.0001804200000000, 0.0001342900000000, 0.0012101100000000 ] - [ 0.0007511900000000, -0.0040981000000000, 0.0019107500000000 ] - [ 0.0008704900000000, -0.0014640000000000, 0.0014113300000000 ] - [ -0.0382182400000000, 0.0662346000000000, -0.0357419900000000 ] - [ -0.0001804200000000, 0.0001342900000000, -0.0012101100000000 ] - [ -0.0007511900000000, -0.0040981000000000, -0.0019107500000000 ] - [ -0.0008704900000000, -0.0014640000000000, -0.0014113300000000 ] - [ -0.0012563500000000, -0.0002489900000000, -0.0012384500000000 ] - [ -0.0002314900000000, -0.0003466400000000, -0.0010394400000000 ] - [ -0.0001046000000000, 0.0015787200000000, -0.0015622600000000 ] - [ -0.0008803100000000, 0.0017158200000000, -0.0015937600000000 ] - [ 0.0012563500000000, -0.0002489900000000, 0.0012384500000000 ] - [ 0.0002314900000000, -0.0003466400000000, 0.0010394400000000 ] - [ 0.0001046000000000, 0.0015787200000000, 0.0015622600000000 ] - [ 0.0008803100000000, 0.0017158200000000, 0.0015937600000000 ] - [ 0.0023994700000000, 0.0007352400000000, 0.0032826200000000 ] - [ 0.0006441500000000, 0.0005604200000000, 0.0036187500000000 ] - [ 0.0020052300000000, 0.0004116200000000, 0.0037265200000000 ] - [ 0.0023781900000000, -0.0000672300000000, 0.0035840300000000 ] - [ -0.0023994700000000, 0.0007352400000000, -0.0032826200000000 ] - [ -0.0006441500000000, 0.0005604200000000, -0.0036187500000000 ] - [ -0.0020052300000000, 0.0004116200000000, -0.0037265200000000 ] - [ -0.0023781900000000, -0.0000672300000000, -0.0035840300000000 ] - [ -0.0018075100000000, -0.0015842200000000, -0.0050991800000000 ] - [ -0.0022886100000000, -0.0005462700000000, -0.0029620800000000 ] - [ -0.0009144600000000, -0.0034789300000000, -0.0022898100000000 ] - [ -0.0016792700000000, -0.0001369000000000, -0.0039504200000000 ] - [ 0.0018075100000000, -0.0015842200000000, 0.0050991800000000 ] - [ 0.0022886100000000, -0.0005462700000000, 0.0029620800000000 ] - [ 0.0009144600000000, -0.0034789300000000, 0.0022898100000000 ] - [ 0.0016792700000000, -0.0001369000000000, 0.0039504200000000 ] - [ 0.0011598100000000, -0.0037694900000000, -0.0000122900000000 ] - [ 0.0032076900000000, -0.0020885900000000, -0.0006298300000000 ] - [ 0.0045809500000000, -0.0045932500000000, -0.0026771100000000 ] - [ 0.0029122200000000, -0.0016777700000000, -0.0005269600000000 ] - [ -0.0011598100000000, -0.0037694900000000, 0.0000122900000000 ] - [ -0.0032076900000000, -0.0020885900000000, 0.0006298300000000 ] - [ -0.0045809500000000, -0.0045932500000000, 0.0026771100000000 ] - [ -0.0029122200000000, -0.0016777700000000, 0.0005269600000000 ] - [ -0.0023793900000000, 0.0037447000000000, 0.0006494300000000 ] - [ -0.0031808700000000, 0.0021228000000000, 0.0006041300000000 ] - [ -0.0028684600000000, 0.0010045600000000, 0.0002728500000000 ] - [ -0.0028201600000000, 0.0015762900000000, 0.0005717300000000 ] - [ 0.0023793900000000, 0.0037447000000000, -0.0006494300000000 ] - [ 0.0031808700000000, 0.0021228000000000, -0.0006041300000000 ] - [ 0.0028684600000000, 0.0010045600000000, -0.0002728500000000 ] - [ 0.0028201600000000, 0.0015762900000000, -0.0005717300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0111107700000000, 0.0016989100000000, -0.0136473100000000 ] - [ 0.0034301300000000, 0.0009415200000000, 0.0005680900000000 ] - [ 0.0028864700000000, -0.0013206300000000, -0.0003725800000000 ] - [ 0.0030706900000000, -0.0000474600000000, -0.0002387400000000 ] - [ 0.0111107700000000, 0.0016989100000000, 0.0136473100000000 ] - [ -0.0034301300000000, 0.0009415200000000, -0.0005680900000000 ] - [ -0.0028864700000000, -0.0013206300000000, 0.0003725800000000 ] - [ -0.0030706900000000, -0.0000474600000000, 0.0002387400000000 ] - [ -0.0032209600000000, -0.0009691600000000, -0.0003954600000000 ] - [ -0.0037447400000000, -0.0012799800000000, -0.0007102400000000 ] - [ -0.0029297500000000, 0.0001294200000000, -0.0000215700000000 ] - [ -0.0026600400000000, -0.0001935000000000, 0.0000291300000000 ] - [ 0.0032209600000000, -0.0009691600000000, 0.0003954600000000 ] - [ 0.0037447400000000, -0.0012799800000000, 0.0007102400000000 ] - [ 0.0029297500000000, 0.0001294200000000, 0.0000215700000000 ] - [ 0.0026600400000000, -0.0001935000000000, -0.0000291300000000 ] - [ 0.0000000000000000, 0.1374537500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004002900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008996800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001041800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007527100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004441600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002094900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001173900000000, 0.0000000000000000 ] - [ 0.0020030200000000, -0.0009103500000000, 0.0013154000000000 ] - [ 0.0018871200000000, -0.0000338100000000, 0.0007743500000000 ] - [ -0.0048845000000000, -0.0056047000000000, -0.0184365300000000 ] - [ 0.0016711400000000, 0.0008412300000000, 0.0012460300000000 ] - [ -0.0020030200000000, -0.0009103500000000, -0.0013154000000000 ] - [ -0.0018871200000000, -0.0000338100000000, -0.0007743500000000 ] - [ 0.0048845000000000, -0.0056047000000000, 0.0184365300000000 ] - [ -0.0016711400000000, 0.0008412300000000, -0.0012460300000000 ] - [ -0.0020124400000000, 0.0002282500000000, -0.0011010000000000 ] - [ -0.0018715500000000, 0.0001442500000000, -0.0008281300000000 ] - [ -0.0019115600000000, -0.0012025100000000, -0.0009773300000000 ] - [ -0.0015858500000000, -0.0009432600000000, -0.0012145200000000 ] - [ 0.0020124400000000, 0.0002282500000000, 0.0011010000000000 ] - [ 0.0018715500000000, 0.0001442500000000, 0.0008281300000000 ] - [ 0.0019115600000000, -0.0012025100000000, 0.0009773300000000 ] - [ 0.0015858500000000, -0.0009432600000000, 0.0012145200000000 ] - [ 0.0002169000000000, 0.0000202700000000, -0.0007661700000000 ] - [ 0.0002806400000000, 0.0009829900000000, -0.0012252700000000 ] - [ -0.0141338900000000, -0.0009154000000000, -0.0059569700000000 ] - [ 0.0004169100000000, 0.0016597300000000, -0.0015611800000000 ] - [ -0.0002169000000000, 0.0000202700000000, 0.0007661700000000 ] - [ -0.0002806400000000, 0.0009829900000000, 0.0012252700000000 ] - [ 0.0141338900000000, -0.0009154000000000, 0.0059569700000000 ] - [ -0.0004169100000000, 0.0016597300000000, 0.0015611800000000 ] - [ 0.0002078600000000, -0.0003306100000000, -0.0007117300000000 ] - [ 0.0002787300000000, -0.0009000300000000, -0.0012705900000000 ] - [ 0.0007723000000000, -0.0021057600000000, -0.0019404700000000 ] - [ 0.0005284400000000, -0.0018179100000000, -0.0016419700000000 ] - [ -0.0002078600000000, -0.0003306100000000, 0.0007117300000000 ] - [ -0.0002787300000000, -0.0009000300000000, 0.0012705900000000 ] - [ -0.0007723000000000, -0.0021057600000000, 0.0019404700000000 ] - [ -0.0005284400000000, -0.0018179100000000, 0.0016419700000000 ] - [ -0.0361942800000000, -0.0678700300000000, -0.0321720600000000 ] - [ 0.0008449300000000, -0.0013938700000000, 0.0014113800000000 ] - [ 0.0002738000000000, 0.0028546100000000, 0.0007042700000000 ] - [ 0.0001532100000000, 0.0002082300000000, 0.0012095100000000 ] - [ 0.0361942800000000, -0.0678700300000000, 0.0321720600000000 ] - [ -0.0008449300000000, -0.0013938700000000, -0.0014113800000000 ] - [ -0.0002738000000000, 0.0028546100000000, -0.0007042700000000 ] - [ -0.0001532100000000, 0.0002082300000000, -0.0012095100000000 ] - [ 0.0002354500000000, 0.0015095900000000, -0.0013814800000000 ] - [ -0.0007934900000000, 0.0016053300000000, -0.0015812800000000 ] - [ -0.0009223500000000, -0.0003249500000000, -0.0010564700000000 ] - [ -0.0001433300000000, -0.0004603100000000, -0.0010260900000000 ] - [ -0.0002354500000000, 0.0015095900000000, 0.0013814800000000 ] - [ 0.0007934900000000, 0.0016053300000000, 0.0015812800000000 ] - [ 0.0009223500000000, -0.0003249500000000, 0.0010564700000000 ] - [ 0.0001433300000000, -0.0004603100000000, 0.0010260900000000 ] - [ 0.0018755700000000, 0.0003232800000000, 0.0035043800000000 ] - [ 0.0036289300000000, 0.0004992100000000, 0.0031695600000000 ] - [ 0.0022715800000000, 0.0006481100000000, 0.0030592200000000 ] - [ 0.0018983100000000, 0.0011279000000000, 0.0032037900000000 ] - [ -0.0018755700000000, 0.0003232800000000, -0.0035043800000000 ] - [ -0.0036289300000000, 0.0004992100000000, -0.0031695600000000 ] - [ -0.0022715800000000, 0.0006481100000000, -0.0030592200000000 ] - [ -0.0018983100000000, 0.0011279000000000, -0.0032037900000000 ] - [ -0.0024690500000000, 0.0005201400000000, -0.0016955700000000 ] - [ -0.0019880000000000, -0.0005127500000000, -0.0038253300000000 ] - [ -0.0033621700000000, 0.0024177500000000, -0.0044981400000000 ] - [ -0.0025985100000000, -0.0009231700000000, -0.0028344600000000 ] - [ 0.0024690500000000, 0.0005201400000000, 0.0016955700000000 ] - [ 0.0019880000000000, -0.0005127500000000, 0.0038253300000000 ] - [ 0.0033621700000000, 0.0024177500000000, 0.0044981400000000 ] - [ 0.0025985100000000, -0.0009231700000000, 0.0028344600000000 ] - [ 0.0049336400000000, 0.0000406800000000, -0.0011606800000000 ] - [ 0.0028671300000000, -0.0016552400000000, -0.0005349300000000 ] - [ 0.0014868600000000, 0.0008602800000000, 0.0015209400000000 ] - [ 0.0031634100000000, -0.0020674900000000, -0.0006383400000000 ] - [ -0.0049336400000000, 0.0000406800000000, 0.0011606800000000 ] - [ -0.0028671300000000, -0.0016552400000000, 0.0005349300000000 ] - [ -0.0014868600000000, 0.0008602800000000, -0.0015209400000000 ] - [ -0.0031634100000000, -0.0020674900000000, 0.0006383400000000 ] - [ -0.0036994700000000, -0.0000033300000000, 0.0005186600000000 ] - [ -0.0028936600000000, 0.0016211000000000, 0.0005599700000000 ] - [ -0.0032077300000000, 0.0027442600000000, 0.0008932200000000 ] - [ -0.0032548200000000, 0.0021690900000000, 0.0005930800000000 ] - [ 0.0036994700000000, -0.0000033300000000, -0.0005186600000000 ] - [ 0.0028936600000000, 0.0016211000000000, -0.0005599700000000 ] - [ 0.0032077300000000, 0.0027442600000000, -0.0008932200000000 ] - [ 0.0032548200000000, 0.0021690900000000, -0.0005930800000000 ]- atom: 17 displacement: [ -0.0062464646882355, 0.0000000000000000, 0.0078090766994970 ] forces: - [ 0.0103966600000000, 0.0010949800000000, -0.0012143600000000 ] - [ 0.0029731500000000, 0.0006259100000000, 0.0006737700000000 ] - [ 0.0037000200000000, -0.0004889800000000, -0.0009192100000000 ] - [ 0.0028129200000000, 0.0009487100000000, 0.0011974700000000 ] - [ 0.0040839500000000, -0.0001345700000000, -0.0017518300000000 ] - [ -0.0033910400000000, 0.0003706500000000, 0.0001156500000000 ] - [ -0.0026615700000000, 0.0014851600000000, -0.0014789800000000 ] - [ -0.0035496400000000, 0.0000478300000000, 0.0006379100000000 ] - [ -0.0036325800000000, -0.0004703000000000, 0.0001559800000000 ] - [ -0.0027408600000000, -0.0003227200000000, -0.0004124400000000 ] - [ -0.0038688900000000, -0.0003770200000000, 0.0003499300000000 ] - [ -0.0025173000000000, -0.0004494800000000, -0.0006524500000000 ] - [ 0.0027284200000000, -0.0005256700000000, 0.0007115700000000 ] - [ 0.0036229800000000, -0.0006727000000000, 0.0001450600000000 ] - [ 0.0024947400000000, -0.0006147900000000, 0.0009051900000000 ] - [ 0.0038480100000000, -0.0005463200000000, -0.0000947800000000 ] - [ 0.0276790800000000, 0.0003755900000000, -0.0776718100000000 ] - [ 0.0000187300000000, 0.0001562700000000, 0.0004226000000000 ] - [ 0.0001217700000000, 0.0001563900000000, -0.0007238100000000 ] - [ 0.0001518900000000, 0.0001576200000000, 0.0004180900000000 ] - [ -0.0007581300000000, -0.0001593700000000, 0.0004975400000000 ] - [ 0.0003777100000000, -0.0001570600000000, -0.0000016600000000 ] - [ -0.0007152700000000, -0.0001571600000000, 0.0002269900000000 ] - [ 0.0003606300000000, -0.0001586700000000, 0.0000580800000000 ] - [ 0.0023676700000000, 0.0001907800000000, 0.0004432900000000 ] - [ 0.0017253300000000, 0.0005142000000000, 0.0013471700000000 ] - [ 0.0132576600000000, 0.0197727700000000, 0.0195304800000000 ] - [ 0.0016202900000000, 0.0007802300000000, 0.0015237900000000 ] - [ -0.0011978200000000, 0.0006313800000000, -0.0015879000000000 ] - [ -0.0018384800000000, 0.0003103200000000, -0.0006812000000000 ] - [ 0.0096041500000000, -0.0186933900000000, 0.0173269000000000 ] - [ -0.0019434600000000, 0.0000445800000000, -0.0005045200000000 ] - [ -0.0028438000000000, -0.0000416800000000, -0.0004285200000000 ] - [ -0.0014776400000000, -0.0005325700000000, -0.0012771900000000 ] - [ -0.0028411600000000, -0.0001926100000000, -0.0003434100000000 ] - [ -0.0014117600000000, -0.0007279300000000, -0.0013407700000000 ] - [ 0.0007207300000000, -0.0007804400000000, 0.0016036500000000 ] - [ 0.0020866800000000, -0.0002922200000000, 0.0007520600000000 ] - [ 0.0007250500000000, -0.0006374400000000, 0.0016855600000000 ] - [ 0.0021529900000000, -0.0000966500000000, 0.0006878300000000 ] - [ 0.0010413400000000, 0.0020739500000000, -0.0027431000000000 ] - [ 0.0001399400000000, 0.0010896300000000, -0.0010165500000000 ] - [ -0.0142235000000000, -0.0110048500000000, -0.0111081300000000 ] - [ 0.0000618100000000, 0.0010906100000000, -0.0009902800000000 ] - [ 0.0003221700000000, 0.0006000800000000, 0.0000505400000000 ] - [ -0.0005810300000000, 0.0015891700000000, 0.0017819400000000 ] - [ -0.0150550000000000, 0.0137991500000000, -0.0083725900000000 ] - [ -0.0006589700000000, 0.0015882100000000, 0.0018078800000000 ] - [ -0.0004603900000000, -0.0005339600000000, -0.0001929600000000 ] - [ 0.0007497900000000, -0.0013838100000000, -0.0014542500000000 ] - [ -0.0004122300000000, -0.0007776600000000, -0.0003545600000000 ] - [ 0.0007763800000000, -0.0015336400000000, -0.0015946800000000 ] - [ -0.0011808600000000, -0.0021355700000000, 0.0025992700000000 ] - [ 0.0000295600000000, -0.0012940300000000, 0.0013423800000000 ] - [ -0.0011366200000000, -0.0019047400000000, 0.0024460600000000 ] - [ 0.0000566100000000, -0.0011444700000000, 0.0012026100000000 ] - [ -0.0172106200000000, 0.0014069400000000, 0.0350381200000000 ] - [ 0.0009557700000000, -0.0006931400000000, 0.0005224600000000 ] - [ -0.0003695900000000, -0.0011683800000000, 0.0031950800000000 ] - [ 0.0005028600000000, -0.0003029200000000, 0.0005880300000000 ] - [ -0.0178776100000000, -0.0032030100000000, 0.0329269400000000 ] - [ -0.0000688100000000, -0.0005654300000000, -0.0020989200000000 ] - [ -0.0013972900000000, -0.0000790800000000, 0.0005775900000000 ] - [ -0.0005218600000000, -0.0009553900000000, -0.0020331500000000 ] - [ 0.0011962100000000, 0.0005403700000000, -0.0027825000000000 ] - [ -0.0012809200000000, 0.0007237000000000, -0.0008937800000000 ] - [ 0.0013836900000000, 0.0007347600000000, -0.0027710900000000 ] - [ -0.0012375100000000, 0.0007008100000000, -0.0009866800000000 ] - [ 0.0022123300000000, 0.0007208800000000, -0.0001644000000000 ] - [ -0.0002558300000000, 0.0005338100000000, 0.0017262400000000 ] - [ 0.0024126500000000, 0.0005184100000000, -0.0001536700000000 ] - [ -0.0002140500000000, 0.0005577200000000, 0.0016331400000000 ] - [ 0.0027646300000000, 0.0003567700000000, 0.0032701100000000 ] - [ 0.0012507700000000, 0.0005768900000000, 0.0038677400000000 ] - [ 0.0027491400000000, 0.0003684700000000, 0.0030074000000000 ] - [ 0.0019370900000000, 0.0001637700000000, 0.0040516600000000 ] - [ -0.0015096600000000, 0.0007017500000000, -0.0035139000000000 ] - [ -0.0030201100000000, 0.0004794300000000, -0.0029190800000000 ] - [ -0.0015291200000000, 0.0006916300000000, -0.0037772000000000 ] - [ -0.0023406200000000, 0.0008966200000000, -0.0027355600000000 ] - [ -0.0024654000000000, -0.0008879700000000, -0.0038128400000000 ] - [ -0.0019041000000000, -0.0005327200000000, -0.0037583100000000 ] - [ -0.0041460800000000, 0.0030847100000000, -0.0046483100000000 ] - [ -0.0014926200000000, -0.0001385500000000, -0.0042763000000000 ] - [ 0.0018089600000000, -0.0001804800000000, 0.0029807800000000 ] - [ 0.0023735500000000, -0.0005258800000000, 0.0030281200000000 ] - [ 0.0001292600000000, -0.0041499000000000, 0.0021343000000000 ] - [ 0.0027842400000000, -0.0009202300000000, 0.0025088900000000 ] - [ 0.0028111100000000, -0.0013656100000000, 0.0009833700000000 ] - [ 0.0030408600000000, -0.0019297200000000, -0.0007461100000000 ] - [ 0.0046380400000000, -0.0050532800000000, -0.0022762800000000 ] - [ 0.0031659000000000, -0.0020504000000000, -0.0007819400000000 ] - [ -0.0032608700000000, -0.0023857200000000, 0.0021363400000000 ] - [ -0.0030348100000000, -0.0018151200000000, 0.0004191100000000 ] - [ -0.0014328100000000, 0.0013224100000000, -0.0011227500000000 ] - [ -0.0029098300000000, -0.0016948000000000, 0.0003835500000000 ] - [ -0.0028875400000000, 0.0011304300000000, 0.0000548000000000 ] - [ -0.0032074500000000, 0.0018550000000000, 0.0005187200000000 ] - [ -0.0028277300000000, 0.0014947100000000, 0.0000009400000000 ] - [ -0.0034087500000000, 0.0020869000000000, 0.0005310100000000 ] - [ 0.0032019900000000, 0.0025959300000000, -0.0011211800000000 ] - [ 0.0028673200000000, 0.0018889900000000, -0.0006453300000000 ] - [ 0.0032488800000000, 0.0022563700000000, -0.0011664400000000 ] - [ 0.0026655300000000, 0.0016578300000000, -0.0006340500000000 ]- atom: 25 displacement: [ 0.0099998262564098, 0.0000000000000000, 0.0000589477872122 ] forces: - [ 0.0025278600000000, 0.0004242500000000, 0.0009296400000000 ] - [ 0.0036428400000000, 0.0003051800000000, -0.0001370600000000 ] - [ 0.0026440400000000, 0.0018785800000000, 0.0016896100000000 ] - [ 0.0037152700000000, 0.0009472800000000, 0.0003589300000000 ] - [ -0.0040497800000000, 0.0022261300000000, -0.0001824800000000 ] - [ -0.0022889000000000, 0.0001737800000000, -0.0004567900000000 ] - [ 0.0050798400000000, -0.0237565300000000, -0.0073380400000000 ] - [ -0.0027235300000000, 0.0003881700000000, -0.0003273900000000 ] - [ -0.0030299600000000, -0.0010032300000000, -0.0013508100000000 ] - [ -0.0031967100000000, 0.0001841200000000, 0.0008961600000000 ] - [ -0.0032989500000000, -0.0017234900000000, -0.0019595700000000 ] - [ -0.0031218000000000, -0.0002672000000000, 0.0002932000000000 ] - [ 0.0038279900000000, -0.0001539100000000, -0.0004222800000000 ] - [ 0.0041034400000000, -0.0002871000000000, 0.0013329600000000 ] - [ 0.0039044800000000, -0.0006250900000000, -0.0002766400000000 ] - [ 0.0038714000000000, -0.0017721000000000, 0.0015541400000000 ] - [ -0.0015485400000000, -0.0000647900000000, -0.0004947400000000 ] - [ 0.0004768900000000, 0.0000526400000000, 0.0003129300000000 ] - [ -0.0077567700000000, 0.0069974900000000, 0.0086394200000000 ] - [ 0.0005074800000000, 0.0002661500000000, 0.0002043600000000 ] - [ 0.0003437600000000, 0.0000736800000000, -0.0010767300000000 ] - [ 0.0010024000000000, -0.0000688800000000, 0.0011899900000000 ] - [ 0.0004566300000000, -0.0000285200000000, -0.0009800400000000 ] - [ 0.0006917100000000, -0.0003523900000000, 0.0010251800000000 ] - [ -0.1570377900000000, 0.1118611800000000, 0.1187116800000000 ] - [ 0.0021977200000000, 0.0002753900000000, 0.0009095200000000 ] - [ -0.0001641300000000, -0.0000778900000000, 0.0010780600000000 ] - [ 0.0022376300000000, 0.0001750800000000, 0.0009791700000000 ] - [ -0.0043694200000000, -0.0003734900000000, 0.0000181400000000 ] - [ -0.0013434600000000, 0.0009193600000000, -0.0012982900000000 ] - [ -0.0028557000000000, 0.0002549200000000, -0.0005835600000000 ] - [ -0.0015503200000000, 0.0002045100000000, -0.0008675900000000 ] - [ 0.0000543500000000, -0.0014980800000000, -0.0019452300000000 ] - [ -0.0014557400000000, -0.0005069100000000, -0.0006086700000000 ] - [ -0.0010696200000000, -0.0003832100000000, -0.0015772600000000 ] - [ -0.0010697800000000, -0.0003745100000000, -0.0004946600000000 ] - [ 0.0026845500000000, 0.0000516000000000, -0.0000848600000000 ] - [ 0.0018070700000000, -0.0010269900000000, 0.0018426100000000 ] - [ 0.0028135500000000, -0.0000454700000000, -0.0006652300000000 ] - [ 0.0020570900000000, -0.0004545500000000, 0.0016109100000000 ] - [ 0.0141454300000000, -0.0018600400000000, -0.0303998300000000 ] - [ 0.0007995600000000, 0.0015414000000000, -0.0014905100000000 ] - [ -0.0002881400000000, 0.0009966400000000, -0.0017197800000000 ] - [ 0.0006651700000000, 0.0011494600000000, -0.0012569200000000 ] - [ -0.0003666500000000, 0.0048825800000000, 0.0086082500000000 ] - [ 0.0000117200000000, 0.0014134900000000, 0.0013294300000000 ] - [ -0.0013325200000000, 0.0017938200000000, 0.0026618500000000 ] - [ 0.0000132100000000, 0.0011121300000000, 0.0012323000000000 ] - [ 0.0012090500000000, -0.0034582700000000, -0.0045472900000000 ] - [ 0.0002779100000000, -0.0011652600000000, -0.0008965400000000 ] - [ 0.0015860200000000, -0.0020014100000000, -0.0035114000000000 ] - [ 0.0003307400000000, -0.0009734400000000, -0.0007330500000000 ] - [ 0.0007360500000000, -0.0003781400000000, -0.0002669300000000 ] - [ -0.0006236600000000, -0.0020518600000000, 0.0023134400000000 ] - [ 0.0003084500000000, -0.0008149900000000, 0.0003840500000000 ] - [ -0.0001656600000000, -0.0015882900000000, 0.0025730600000000 ] - [ 0.0032097300000000, -0.0006669500000000, 0.0017533000000000 ] - [ -0.0002312900000000, -0.0002403000000000, 0.0011105800000000 ] - [ 0.1343953800000000, -0.0893266300000000, -0.0968896500000000 ] - [ -0.0003446200000000, -0.0006249800000000, 0.0013544200000000 ] - [ 0.0018858300000000, -0.0006797400000000, -0.0022906700000000 ] - [ -0.0009370000000000, -0.0002565700000000, -0.0012452100000000 ] - [ 0.0053124300000000, -0.0033519500000000, -0.0067889500000000 ] - [ -0.0014830800000000, -0.0011314800000000, -0.0011639400000000 ] - [ -0.0018566300000000, 0.0005032500000000, 0.0004019600000000 ] - [ -0.0020183600000000, 0.0008460400000000, -0.0033994500000000 ] - [ -0.0029022700000000, 0.0009828100000000, 0.0009417400000000 ] - [ -0.0010275600000000, 0.0017097900000000, -0.0028421000000000 ] - [ -0.0013167700000000, 0.0009388800000000, 0.0042370500000000 ] - [ -0.0001969400000000, 0.0001802600000000, -0.0001896600000000 ] - [ -0.0013734800000000, 0.0018918200000000, 0.0045385400000000 ] - [ 0.0004572800000000, 0.0008444800000000, 0.0000086500000000 ] - [ 0.0016595600000000, 0.0005975600000000, 0.0042686100000000 ] - [ 0.0025560400000000, 0.0008403600000000, 0.0023658900000000 ] - [ 0.0017844800000000, 0.0006905500000000, 0.0046880800000000 ] - [ 0.0018184700000000, 0.0003257800000000, 0.0028903000000000 ] - [ -0.0040559100000000, 0.0005934300000000, -0.0029457100000000 ] - [ -0.0029191600000000, -0.0003970000000000, -0.0034192000000000 ] - [ -0.0026079200000000, 0.0003504100000000, -0.0033994300000000 ] - [ -0.0061826700000000, 0.0016407200000000, -0.0036702100000000 ] - [ -0.0016512100000000, -0.0006342800000000, -0.0039182900000000 ] - [ -0.0023241500000000, -0.0001633500000000, -0.0036874200000000 ] - [ -0.0018701900000000, -0.0008874000000000, -0.0039686300000000 ] - [ -0.0017822900000000, -0.0005404700000000, -0.0037371800000000 ] - [ 0.0063229300000000, 0.0023367300000000, 0.0060776900000000 ] - [ 0.0015951400000000, -0.0005844800000000, 0.0036391100000000 ] - [ 0.0041750600000000, 0.0028594200000000, -0.0008765900000000 ] - [ 0.0017763800000000, -0.0005586400000000, 0.0034508600000000 ] - [ 0.0058403300000000, -0.0052930600000000, -0.0021290300000000 ] - [ 0.0026691100000000, -0.0018827500000000, -0.0006427000000000 ] - [ 0.0039930700000000, -0.0018976200000000, -0.0015405400000000 ] - [ 0.0025050100000000, -0.0016774700000000, -0.0006679200000000 ] - [ -0.0013944100000000, -0.0069315100000000, 0.0057878100000000 ] - [ -0.0035647600000000, -0.0021442500000000, 0.0004096400000000 ] - [ -0.0024581700000000, -0.0015918500000000, 0.0014836000000000 ] - [ -0.0033105500000000, -0.0017437800000000, 0.0003153500000000 ] - [ -0.0011163500000000, 0.0022906900000000, 0.0029744000000000 ] - [ -0.0032586200000000, 0.0017977200000000, 0.0002704700000000 ] - [ -0.0043511100000000, 0.0007517200000000, 0.0028627800000000 ] - [ -0.0033584200000000, 0.0018278200000000, 0.0002138300000000 ] - [ 0.0027497300000000, 0.0009369900000000, 0.0007504000000000 ] - [ 0.0031737000000000, 0.0022719100000000, -0.0011330900000000 ] - [ 0.0031110600000000, 0.0016755900000000, 0.0003058900000000 ] - [ 0.0028794200000000, 0.0021087800000000, -0.0012841500000000 ]- atom: 25 displacement: [ -0.0099998262564098, 0.0000000000000000, -0.0000589477872122 ] forces: - [ 0.0038395100000000, 0.0005697400000000, -0.0003750400000000 ] - [ 0.0027202500000000, 0.0006939400000000, 0.0006987000000000 ] - [ 0.0037537700000000, -0.0008954800000000, -0.0011225100000000 ] - [ 0.0026451900000000, 0.0000461400000000, 0.0001990000000000 ] - [ -0.0023144200000000, -0.0012335000000000, -0.0003766100000000 ] - [ -0.0040759300000000, 0.0008219100000000, -0.0000991700000000 ] - [ -0.0114994200000000, 0.0244699000000000, 0.0067195600000000 ] - [ -0.0036425700000000, 0.0006072100000000, -0.0002283900000000 ] - [ -0.0033351000000000, 0.0000095600000000, 0.0007981100000000 ] - [ -0.0031666700000000, -0.0011842800000000, -0.0014589700000000 ] - [ -0.0030643300000000, 0.0007361700000000, 0.0014126200000000 ] - [ -0.0032408200000000, -0.0007272400000000, -0.0008513900000000 ] - [ 0.0025299500000000, -0.0008448700000000, 0.0009845200000000 ] - [ 0.0022668400000000, -0.0007076300000000, -0.0007735900000000 ] - [ 0.0024546800000000, -0.0003666200000000, 0.0008349800000000 ] - [ 0.0024881800000000, 0.0007826600000000, -0.0010004000000000 ] - [ 0.0015547400000000, 0.0003787800000000, 0.0004980400000000 ] - [ -0.0004782700000000, 0.0002607300000000, -0.0003127300000000 ] - [ 0.0078445100000000, -0.0065940800000000, -0.0084329000000000 ] - [ -0.0005098100000000, 0.0000484200000000, -0.0002043700000000 ] - [ -0.0003455400000000, -0.0003886000000000, 0.0010802800000000 ] - [ -0.0010041200000000, -0.0002465600000000, -0.0011916800000000 ] - [ -0.0004598200000000, -0.0002871500000000, 0.0009853000000000 ] - [ -0.0006946300000000, 0.0000366100000000, -0.0010285600000000 ] - [ 0.1597287400000000, -0.1075919500000000, -0.1122690200000000 ] - [ 0.0013639400000000, 0.0005498500000000, 0.0011211200000000 ] - [ 0.0037353400000000, 0.0009021000000000, 0.0009509500000000 ] - [ 0.0013239700000000, 0.0006513200000000, 0.0010511500000000 ] - [ 0.0008184000000000, 0.0011764000000000, -0.0020270000000000 ] - [ -0.0022228800000000, -0.0000971200000000, -0.0007286300000000 ] - [ -0.0007046000000000, 0.0005730600000000, -0.0014460000000000 ] - [ -0.0020144200000000, 0.0006227700000000, -0.0011619800000000 ] - [ -0.0036275200000000, 0.0006792800000000, -0.0000814000000000 ] - [ -0.0021093400000000, -0.0003172200000000, -0.0014221200000000 ] - [ -0.0024984500000000, -0.0004423200000000, -0.0004483700000000 ] - [ -0.0024944400000000, -0.0004528200000000, -0.0015361600000000 ] - [ 0.0008751900000000, -0.0008774800000000, 0.0021206900000000 ] - [ 0.0017564600000000, 0.0002049000000000, 0.0001839800000000 ] - [ 0.0007465700000000, -0.0007841300000000, 0.0027003400000000 ] - [ 0.0015065400000000, -0.0003713900000000, 0.0004165400000000 ] - [ -0.0132749700000000, 0.0045359900000000, 0.0271580300000000 ] - [ -0.0000812900000000, 0.0011352900000000, -0.0013055400000000 ] - [ 0.0010101000000000, 0.0016800200000000, -0.0010759500000000 ] - [ 0.0000537800000000, 0.0015296000000000, -0.0015404000000000 ] - [ -0.0003478400000000, -0.0022811400000000, -0.0059339900000000 ] - [ -0.0007342300000000, 0.0012642700000000, 0.0014693200000000 ] - [ 0.0006173000000000, 0.0008809500000000, 0.0001258200000000 ] - [ -0.0007361900000000, 0.0015684700000000, 0.0015674900000000 ] - [ -0.0004890900000000, 0.0007961300000000, 0.0017734300000000 ] - [ 0.0004427700000000, -0.0015128200000000, -0.0019021200000000 ] - [ -0.0008718200000000, -0.0006736600000000, 0.0007314000000000 ] - [ 0.0003907400000000, -0.0017078400000000, -0.0020671500000000 ] - [ -0.0014602100000000, -0.0023000400000000, 0.0030674700000000 ] - [ -0.0000960500000000, -0.0006218800000000, 0.0004797100000000 ] - [ -0.0010338100000000, -0.0018673800000000, 0.0024200900000000 ] - [ -0.0005557600000000, -0.0010913400000000, 0.0002239300000000 ] - [ -0.0021941600000000, -0.0005839300000000, 0.0008653400000000 ] - [ 0.0012585300000000, -0.0010185100000000, 0.0015088600000000 ] - [ -0.1320972400000000, 0.0845253700000000, 0.0955394100000000 ] - [ 0.0013727600000000, -0.0006322300000000, 0.0012653900000000 ] - [ -0.0029243600000000, -0.0005779900000000, -0.0003254300000000 ] - [ -0.0000876400000000, -0.0010054600000000, -0.0013766900000000 ] - [ -0.0065280800000000, 0.0022024700000000, 0.0040859900000000 ] - [ 0.0004623200000000, -0.0001232600000000, -0.0014566900000000 ] - [ 0.0008377200000000, 0.0007562500000000, -0.0030293400000000 ] - [ 0.0009901500000000, 0.0004186700000000, 0.0007805400000000 ] - [ 0.0018855300000000, 0.0002708600000000, -0.0035676200000000 ] - [ 0.0000055000000000, -0.0004576400000000, 0.0002280100000000 ] - [ 0.0023496000000000, 0.0003166200000000, -0.0016249400000000 ] - [ 0.0012222100000000, 0.0010825300000000, 0.0028155700000000 ] - [ 0.0024064100000000, -0.0006424700000000, -0.0019329200000000 ] - [ 0.0005662000000000, 0.0004112400000000, 0.0026171700000000 ] - [ 0.0026178600000000, 0.0004610200000000, 0.0025161600000000 ] - [ 0.0017179900000000, 0.0002175200000000, 0.0044240400000000 ] - [ 0.0024923000000000, 0.0003709700000000, 0.0020909800000000 ] - [ 0.0024532200000000, 0.0007332500000000, 0.0039002100000000 ] - [ -0.0001969500000000, 0.0004617000000000, -0.0038363000000000 ] - [ -0.0013562800000000, 0.0014542600000000, -0.0033666700000000 ] - [ -0.0016671600000000, 0.0007092300000000, -0.0033858600000000 ] - [ 0.0019202600000000, -0.0005860400000000, -0.0031128800000000 ] - [ -0.0026294100000000, -0.0004193300000000, -0.0028686900000000 ] - [ -0.0019518000000000, -0.0008961400000000, -0.0030975500000000 ] - [ -0.0024069100000000, -0.0001748800000000, -0.0028209300000000 ] - [ -0.0024972900000000, -0.0005189700000000, -0.0030463100000000 ] - [ -0.0021187500000000, -0.0033577800000000, 0.0007468000000000 ] - [ 0.0026846800000000, -0.0004752300000000, 0.0031469500000000 ] - [ 0.0000971100000000, -0.0039369400000000, 0.0076768700000000 ] - [ 0.0025028400000000, -0.0005004700000000, 0.0033352500000000 ] - [ -0.0001203600000000, 0.0018140900000000, 0.0008911300000000 ] - [ 0.0034071100000000, -0.0018617900000000, -0.0005214100000000 ] - [ 0.0020698700000000, -0.0018592300000000, 0.0003861900000000 ] - [ 0.0035729400000000, -0.0020693200000000, -0.0004969000000000 ] - [ -0.0046669100000000, 0.0031736400000000, -0.0046376800000000 ] - [ -0.0025075300000000, -0.0015990900000000, 0.0007568700000000 ] - [ -0.0036149100000000, -0.0021582100000000, -0.0003210400000000 ] - [ -0.0027644200000000, -0.0020021200000000, 0.0008514000000000 ] - [ -0.0049802000000000, 0.0014726300000000, -0.0018104900000000 ] - [ -0.0028167300000000, 0.0019470300000000, 0.0008958000000000 ] - [ -0.0017195100000000, 0.0030013200000000, -0.0017143500000000 ] - [ -0.0027173500000000, 0.0019184000000000, 0.0009531900000000 ] - [ 0.0033246300000000, 0.0028122100000000, -0.0019171000000000 ] - [ 0.0029001800000000, 0.0014700100000000, -0.0000289600000000 ] - [ 0.0029664100000000, 0.0020733000000000, -0.0014728300000000 ] - [ 0.0031965100000000, 0.0016368400000000, 0.0001210200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0034502700000000, 0.0008184900000000, -0.0000022500000000 ] - [ 0.0029744800000000, 0.0024126400000000, 0.0027838200000000 ] - [ 0.0066564500000000, 0.0006666100000000, 0.0021565800000000 ] - [ 0.0023431900000000, -0.0005546500000000, -0.0001994400000000 ] - [ -0.0020458200000000, 0.0085079300000000, -0.0037414100000000 ] - [ -0.0036610700000000, 0.0006792100000000, 0.0000606900000000 ] - [ -0.0307045600000000, 0.0251598800000000, 0.0087336800000000 ] - [ -0.0030571600000000, 0.0000896400000000, 0.0000369600000000 ] - [ -0.0043622800000000, -0.0015234300000000, -0.0002114000000000 ] - [ -0.0029349000000000, -0.0010562100000000, -0.0008110000000000 ] - [ -0.0028860700000000, 0.0009422300000000, 0.0007816800000000 ] - [ -0.0028090800000000, 0.0000663500000000, -0.0001537800000000 ] - [ 0.0029142600000000, -0.0011378600000000, 0.0007720000000000 ] - [ 0.0050378800000000, -0.0017467900000000, 0.0006155300000000 ] - [ 0.0028546100000000, 0.0000307800000000, 0.0003972400000000 ] - [ 0.0015912900000000, 0.0018827400000000, -0.0014506400000000 ] - [ -0.0006144300000000, 0.0014810300000000, -0.0007758700000000 ] - [ 0.0002104200000000, 0.0006026300000000, 0.0002996800000000 ] - [ 0.0061547500000000, 0.0062045600000000, 0.0294082200000000 ] - [ -0.0002086700000000, -0.0002711000000000, 0.0003060900000000 ] - [ -0.0003065200000000, -0.0007973900000000, 0.0002298300000000 ] - [ 0.0002780600000000, -0.0007141000000000, 0.0000689200000000 ] - [ -0.0001166300000000, 0.0006307200000000, 0.0001935300000000 ] - [ -0.0001833100000000, 0.0003718100000000, -0.0005517100000000 ] - [ 0.1100898100000000, -0.1797185700000000, -0.1423958400000000 ] - [ 0.0016427100000000, 0.0003424700000000, 0.0012315100000000 ] - [ 0.0012854400000000, 0.0032994400000000, 0.0014162800000000 ] - [ 0.0015420000000000, 0.0008150600000000, 0.0012931000000000 ] - [ -0.0010163300000000, -0.0026115400000000, 0.0015122500000000 ] - [ -0.0022981000000000, -0.0011084600000000, 0.0001373600000000 ] - [ -0.0016196500000000, 0.0011266800000000, -0.0013794500000000 ] - [ -0.0015696800000000, 0.0015374900000000, -0.0014043200000000 ] - [ -0.0028774100000000, 0.0009077700000000, -0.0005116100000000 ] - [ -0.0018745300000000, 0.0004477000000000, -0.0010679700000000 ] - [ -0.0017537500000000, -0.0012942100000000, -0.0007960200000000 ] - [ -0.0017393600000000, -0.0015158900000000, -0.0016219900000000 ] - [ 0.0013115700000000, 0.0000609100000000, 0.0012860100000000 ] - [ 0.0024026600000000, 0.0005172700000000, 0.0004591100000000 ] - [ 0.0014060900000000, -0.0013496100000000, 0.0015644100000000 ] - [ 0.0018239100000000, -0.0008507600000000, 0.0010555600000000 ] - [ 0.0034992700000000, -0.0075000500000000, -0.0033427900000000 ] - [ -0.0000313700000000, 0.0006787100000000, -0.0007877200000000 ] - [ 0.0011254300000000, 0.0043628600000000, -0.0031720800000000 ] - [ 0.0003721700000000, 0.0016560600000000, -0.0014200300000000 ] - [ 0.0023421200000000, -0.0029129500000000, -0.0017893200000000 ] - [ -0.0006774000000000, 0.0009049500000000, 0.0015061600000000 ] - [ -0.0007213200000000, 0.0023363800000000, 0.0017592000000000 ] - [ -0.0007866300000000, 0.0024363300000000, 0.0021751400000000 ] - [ -0.0006011000000000, 0.0008811500000000, 0.0005645900000000 ] - [ 0.0004685500000000, -0.0011485800000000, -0.0014854100000000 ] - [ 0.0004005400000000, -0.0024985800000000, -0.0016357300000000 ] - [ 0.0006484100000000, -0.0017664400000000, -0.0016982400000000 ] - [ -0.0006259600000000, -0.0013530400000000, 0.0018686900000000 ] - [ 0.0005865400000000, 0.0003534600000000, 0.0003680000000000 ] - [ -0.0007253400000000, -0.0018943400000000, 0.0019426800000000 ] - [ -0.0005420900000000, -0.0021990100000000, 0.0012009300000000 ] - [ 0.0030963200000000, -0.0077805500000000, 0.0035981700000000 ] - [ 0.0005982000000000, -0.0011888200000000, 0.0009504100000000 ] - [ -0.0853012400000000, 0.1455265900000000, 0.1067821200000000 ] - [ 0.0009364600000000, -0.0000482600000000, 0.0006404900000000 ] - [ 0.0003100200000000, -0.0022498500000000, -0.0003665100000000 ] - [ -0.0016503900000000, -0.0032604100000000, -0.0022814400000000 ] - [ -0.0154714800000000, 0.0096801700000000, -0.0094411200000000 ] - [ 0.0011092400000000, 0.0013333500000000, -0.0018324600000000 ] - [ 0.0000223000000000, 0.0017325900000000, -0.0017266200000000 ] - [ -0.0012584100000000, 0.0036191500000000, -0.0014355000000000 ] - [ 0.0001672600000000, -0.0004068700000000, -0.0025726400000000 ] - [ -0.0002157500000000, -0.0023515400000000, 0.0004013700000000 ] - [ 0.0009186700000000, 0.0027941100000000, 0.0013607700000000 ] - [ 0.0002964200000000, 0.0014469500000000, 0.0015107000000000 ] - [ 0.0019049800000000, -0.0017742000000000, -0.0002117200000000 ] - [ -0.0000545200000000, -0.0003639100000000, 0.0019514400000000 ] - [ 0.0027409300000000, 0.0003652800000000, 0.0032932800000000 ] - [ 0.0013799300000000, 0.0005179900000000, 0.0039981800000000 ] - [ 0.0022052400000000, 0.0007399400000000, 0.0023764900000000 ] - [ 0.0015115000000000, 0.0004214200000000, 0.0033126800000000 ] - [ -0.0008141400000000, 0.0004153200000000, -0.0038819300000000 ] - [ -0.0034767900000000, 0.0004760800000000, -0.0030267100000000 ] - [ -0.0023748400000000, 0.0006166200000000, -0.0031881200000000 ] - [ 0.0038444900000000, -0.0003575200000000, -0.0031742200000000 ] - [ -0.0025907900000000, 0.0001712300000000, -0.0036273400000000 ] - [ 0.0001413800000000, 0.0014474700000000, -0.0061018200000000 ] - [ -0.0021436600000000, -0.0011201400000000, -0.0040606200000000 ] - [ -0.0024691800000000, -0.0006771400000000, -0.0022187800000000 ] - [ 0.0015495500000000, -0.0012957400000000, 0.0081905900000000 ] - [ 0.0024068900000000, -0.0005433900000000, 0.0031000300000000 ] - [ 0.0008534600000000, -0.0053665800000000, 0.0087237700000000 ] - [ 0.0023076600000000, -0.0005229900000000, 0.0030828400000000 ] - [ 0.0017863900000000, 0.0016262800000000, 0.0012789800000000 ] - [ 0.0030279200000000, -0.0016965200000000, -0.0007096400000000 ] - [ 0.0025997200000000, -0.0033151000000000, -0.0009531600000000 ] - [ 0.0036331400000000, -0.0023817000000000, -0.0007371100000000 ] - [ -0.0029051800000000, -0.0007295300000000, 0.0006933200000000 ] - [ -0.0027055300000000, -0.0012196100000000, 0.0002181100000000 ] - [ -0.0026738800000000, -0.0033077400000000, -0.0000425900000000 ] - [ -0.0031998100000000, -0.0022537700000000, 0.0006618700000000 ] - [ -0.0038035500000000, 0.0010453800000000, -0.0001125600000000 ] - [ -0.0030587700000000, 0.0017886200000000, 0.0005774100000000 ] - [ -0.0037728700000000, 0.0034711900000000, 0.0012612200000000 ] - [ -0.0030868200000000, 0.0020459500000000, 0.0007046500000000 ] - [ 0.0031497300000000, 0.0018627500000000, -0.0008044900000000 ] - [ 0.0020285600000000, 0.0008731600000000, -0.0005605300000000 ] - [ 0.0031764300000000, 0.0022669600000000, -0.0010712000000000 ] - [ 0.0032624800000000, 0.0022389100000000, -0.0003095200000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0029148300000000, 0.0001756400000000, 0.0005573900000000 ] - [ 0.0033807100000000, -0.0014044200000000, -0.0022056200000000 ] - [ -0.0002912000000000, 0.0003290800000000, -0.0015961000000000 ] - [ 0.0040198400000000, 0.0015498100000000, 0.0007577000000000 ] - [ -0.0042696900000000, -0.0074144900000000, 0.0031297300000000 ] - [ -0.0027014700000000, 0.0003144100000000, -0.0006151000000000 ] - [ 0.0249075400000000, -0.0245703800000000, -0.0094439200000000 ] - [ -0.0033055600000000, 0.0009031600000000, -0.0005912000000000 ] - [ -0.0020076700000000, 0.0005239600000000, -0.0003454900000000 ] - [ -0.0034254100000000, 0.0000590400000000, 0.0002513800000000 ] - [ -0.0034808100000000, -0.0019385000000000, -0.0013395200000000 ] - [ -0.0035519400000000, -0.0010590300000000, -0.0004025500000000 ] - [ 0.0034455900000000, 0.0001398500000000, -0.0002091200000000 ] - [ 0.0013309600000000, 0.0007455400000000, -0.0000613000000000 ] - [ 0.0035067600000000, -0.0010272300000000, 0.0001640300000000 ] - [ 0.0047792800000000, -0.0028859000000000, 0.0020155200000000 ] - [ 0.0006079900000000, -0.0011593700000000, 0.0007656800000000 ] - [ -0.0002078800000000, -0.0002885500000000, -0.0002959900000000 ] - [ -0.0061956000000000, -0.0058841700000000, -0.0297300600000000 ] - [ 0.0002088800000000, 0.0005853500000000, -0.0003019900000000 ] - [ 0.0003042800000000, 0.0004822300000000, -0.0002263400000000 ] - [ -0.0002793700000000, 0.0003991000000000, -0.0000695400000000 ] - [ 0.0001125800000000, -0.0009457500000000, -0.0001922700000000 ] - [ 0.0001869500000000, -0.0006889000000000, 0.0005528000000000 ] - [ -0.1110988600000000, 0.1831338800000000, 0.1495431100000000 ] - [ 0.0019192000000000, 0.0004843200000000, 0.0008014800000000 ] - [ 0.0022700900000000, -0.0024687100000000, 0.0006161400000000 ] - [ 0.0020211400000000, 0.0000111400000000, 0.0007385000000000 ] - [ -0.0025359200000000, 0.0034471300000000, -0.0035396000000000 ] - [ -0.0012674900000000, 0.0019267300000000, -0.0021600400000000 ] - [ -0.0019416500000000, -0.0002989900000000, -0.0006548600000000 ] - [ -0.0019922700000000, -0.0007085200000000, -0.0006247200000000 ] - [ -0.0006939500000000, -0.0017267000000000, -0.0015148500000000 ] - [ -0.0016847300000000, -0.0012786500000000, -0.0009667500000000 ] - [ -0.0018102800000000, 0.0004660500000000, -0.0012323100000000 ] - [ -0.0018246100000000, 0.0006932100000000, -0.0004074600000000 ] - [ 0.0022430300000000, -0.0008914900000000, 0.0007481100000000 ] - [ 0.0011638300000000, -0.0013399100000000, 0.0015699800000000 ] - [ 0.0021506400000000, 0.0005240200000000, 0.0004720200000000 ] - [ 0.0017410300000000, 0.0000246500000000, 0.0009731700000000 ] - [ -0.0029806300000000, 0.0102318200000000, 0.0007805200000000 ] - [ 0.0007498900000000, 0.0019946600000000, -0.0020039800000000 ] - [ -0.0003999300000000, -0.0016687400000000, 0.0003550600000000 ] - [ 0.0003483400000000, 0.0010224600000000, -0.0013757200000000 ] - [ -0.0030539100000000, 0.0055754300000000, 0.0045777000000000 ] - [ -0.0000466900000000, 0.0017746300000000, 0.0012941200000000 ] - [ -0.0000005400000000, 0.0003442800000000, 0.0010367200000000 ] - [ 0.0000638100000000, 0.0002451700000000, 0.0006261200000000 ] - [ 0.0013193300000000, -0.0035492200000000, -0.0033486000000000 ] - [ 0.0002541800000000, -0.0015298900000000, -0.0013124200000000 ] - [ 0.0003175100000000, -0.0001839300000000, -0.0011599800000000 ] - [ 0.0000726400000000, -0.0009111200000000, -0.0010980500000000 ] - [ -0.0001003200000000, -0.0013323100000000, 0.0009398600000000 ] - [ -0.0013039200000000, -0.0030281900000000, 0.0024266200000000 ] - [ 0.0000025200000000, -0.0007850500000000, 0.0008578100000000 ] - [ -0.0001797400000000, -0.0004781000000000, 0.0015921400000000 ] - [ -0.0020499200000000, 0.0064935700000000, -0.0009644400000000 ] - [ 0.0004248700000000, -0.0000690500000000, 0.0016649200000000 ] - [ 0.0905435400000000, -0.1493278200000000, -0.1092565200000000 ] - [ 0.0000906500000000, -0.0012074200000000, 0.0019738700000000 ] - [ -0.0013305200000000, 0.0009868100000000, -0.0022438100000000 ] - [ 0.0006204600000000, 0.0019927500000000, -0.0003455600000000 ] - [ 0.0144262600000000, -0.0109526100000000, 0.0067807600000000 ] - [ -0.0021272100000000, -0.0025879800000000, -0.0007954600000000 ] - [ -0.0010456000000000, -0.0004706200000000, -0.0009004500000000 ] - [ 0.0002423600000000, -0.0023628100000000, -0.0011785900000000 ] - [ -0.0011804000000000, 0.0016667100000000, -0.0000578800000000 ] - [ -0.0008179800000000, 0.0036126900000000, -0.0030200300000000 ] - [ 0.0001141700000000, -0.0015284500000000, 0.0012536600000000 ] - [ 0.0007272000000000, -0.0001886700000000, 0.0011105700000000 ] - [ -0.0008667400000000, 0.0030296800000000, 0.0028243700000000 ] - [ 0.0010737100000000, 0.0016191900000000, 0.0006706200000000 ] - [ 0.0015440000000000, 0.0006940200000000, 0.0034921800000000 ] - [ 0.0028923300000000, 0.0005427100000000, 0.0027897100000000 ] - [ 0.0020793200000000, 0.0003167700000000, 0.0044106500000000 ] - [ 0.0027624100000000, 0.0006369200000000, 0.0034740500000000 ] - [ -0.0034492100000000, 0.0006406000000000, -0.0029036700000000 ] - [ -0.0008052700000000, 0.0005951900000000, -0.0037555200000000 ] - [ -0.0019027400000000, 0.0004434400000000, -0.0035995100000000 ] - [ -0.0081626500000000, 0.0014141000000000, -0.0036072600000000 ] - [ -0.0016909100000000, -0.0012268600000000, -0.0031600400000000 ] - [ -0.0043931700000000, -0.0024941200000000, -0.0006825200000000 ] - [ -0.0021335800000000, 0.0000575400000000, -0.0027290800000000 ] - [ -0.0018073400000000, -0.0003832800000000, -0.0045653900000000 ] - [ 0.0028272300000000, 0.0004026300000000, -0.0011148000000000 ] - [ 0.0018719900000000, -0.0005166200000000, 0.0036834600000000 ] - [ 0.0034320200000000, 0.0042965600000000, -0.0019418900000000 ] - [ 0.0019685600000000, -0.0005360600000000, 0.0037025800000000 ] - [ 0.0042198000000000, -0.0053553800000000, -0.0024383000000000 ] - [ 0.0030491500000000, -0.0020491800000000, -0.0004559200000000 ] - [ 0.0034764900000000, -0.0004355600000000, -0.0002114100000000 ] - [ 0.0024397700000000, -0.0013628700000000, -0.0004300000000000 ] - [ -0.0031802600000000, -0.0029575300000000, 0.0004205000000000 ] - [ -0.0033674300000000, -0.0025220500000000, 0.0009449800000000 ] - [ -0.0034008100000000, -0.0004411100000000, 0.0012167800000000 ] - [ -0.0028769600000000, -0.0014929200000000, 0.0005028300000000 ] - [ -0.0022890700000000, 0.0027141500000000, 0.0012835500000000 ] - [ -0.0030182600000000, 0.0019574800000000, 0.0005876200000000 ] - [ -0.0023274100000000, 0.0002590600000000, -0.0000798000000000 ] - [ -0.0029886100000000, 0.0016983100000000, 0.0004602500000000 ] - [ 0.0029277800000000, 0.0018908800000000, -0.0003706200000000 ] - [ 0.0040365400000000, 0.0028652200000000, -0.0006055300000000 ] - [ 0.0028978400000000, 0.0014756200000000, -0.0000979300000000 ] - [ 0.0028122900000000, 0.0015057600000000, -0.0008539400000000 ]- atom: 25 displacement: [ -0.0062464646882355, 0.0000000000000000, 0.0078090766994970 ] forces: - [ 0.0040429600000000, 0.0002555200000000, -0.0004215000000000 ] - [ 0.0023470900000000, 0.0020384100000000, 0.0028263400000000 ] - [ 0.0068903500000000, 0.0009636000000000, 0.0018391200000000 ] - [ 0.0023942200000000, 0.0000010000000000, 0.0004867300000000 ] - [ -0.0025641600000000, 0.0015406400000000, -0.0030094200000000 ] - [ -0.0037365100000000, 0.0004760700000000, 0.0003298000000000 ] - [ -0.0090002600000000, 0.0152052200000000, -0.0025432300000000 ] - [ -0.0034220600000000, 0.0002107200000000, 0.0002293100000000 ] - [ -0.0045551600000000, -0.0004166500000000, 0.0009015400000000 ] - [ -0.0026172500000000, -0.0009198500000000, -0.0010021700000000 ] - [ -0.0035009000000000, 0.0003494100000000, 0.0012541500000000 ] - [ -0.0026732300000000, -0.0001780500000000, -0.0004741400000000 ] - [ 0.0024775900000000, -0.0008210300000000, 0.0010518700000000 ] - [ 0.0039206200000000, -0.0009108600000000, -0.0006755500000000 ] - [ 0.0023899200000000, -0.0004630900000000, 0.0008905700000000 ] - [ 0.0029004600000000, 0.0008830500000000, -0.0012821500000000 ] - [ 0.0007822400000000, 0.0000584100000000, -0.0004123700000000 ] - [ 0.0000868700000000, 0.0004097100000000, 0.0004471900000000 ] - [ 0.0092710500000000, 0.0112161000000000, 0.0167232100000000 ] - [ -0.0002225800000000, -0.0000925900000000, 0.0004607000000000 ] - [ -0.0010482900000000, -0.0002332500000000, 0.0005965300000000 ] - [ 0.0000748300000000, -0.0003587100000000, -0.0004463600000000 ] - [ -0.0009494900000000, -0.0002682000000000, 0.0007584000000000 ] - [ 0.0000368500000000, 0.0001208400000000, -0.0005935600000000 ] - [ 0.1881977900000000, -0.1771550000000000, -0.2304633100000000 ] - [ 0.0014352900000000, 0.0006667300000000, 0.0014751500000000 ] - [ 0.0030580900000000, 0.0010306300000000, 0.0003039700000000 ] - [ 0.0014651500000000, 0.0007794400000000, 0.0014206800000000 ] - [ 0.0006176800000000, -0.0010888000000000, 0.0012205400000000 ] - [ -0.0022866100000000, -0.0008079800000000, 0.0001844600000000 ] - [ -0.0007705800000000, 0.0007964200000000, -0.0015275600000000 ] - [ -0.0018132100000000, 0.0008501200000000, -0.0008137400000000 ] - [ -0.0036675700000000, 0.0006620800000000, -0.0001234900000000 ] - [ -0.0016663000000000, -0.0003921700000000, -0.0016487100000000 ] - [ -0.0026719600000000, -0.0002592600000000, -0.0006113800000000 ] - [ -0.0018183700000000, -0.0009121100000000, -0.0018840800000000 ] - [ 0.0003503100000000, -0.0009129700000000, 0.0020827900000000 ] - [ 0.0024167800000000, 0.0004084400000000, 0.0003820500000000 ] - [ -0.0001909900000000, -0.0010744200000000, 0.0030780500000000 ] - [ 0.0020777200000000, -0.0004187200000000, 0.0007109400000000 ] - [ -0.0251342100000000, 0.0075209700000000, 0.0280317600000000 ] - [ -0.0001476500000000, 0.0007469200000000, -0.0007124400000000 ] - [ 0.0011131500000000, 0.0025211700000000, -0.0024093100000000 ] - [ 0.0001629400000000, 0.0013813100000000, -0.0011590700000000 ] - [ 0.0030073600000000, -0.0024997400000000, -0.0032845400000000 ] - [ -0.0009936800000000, 0.0013666000000000, 0.0018702400000000 ] - [ 0.0007595100000000, 0.0007358700000000, -0.0002771800000000 ] - [ -0.0009868300000000, 0.0022140000000000, 0.0022393900000000 ] - [ -0.0008841700000000, 0.0005413800000000, 0.0011501700000000 ] - [ 0.0006826300000000, -0.0014236700000000, -0.0017364100000000 ] - [ -0.0019799200000000, -0.0008320200000000, 0.0011164500000000 ] - [ 0.0007199200000000, -0.0016588600000000, -0.0017615600000000 ] - [ -0.0016667700000000, -0.0025502100000000, 0.0033599400000000 ] - [ 0.0007346000000000, -0.0000983600000000, 0.0003480500000000 ] - [ -0.0011964600000000, -0.0020299600000000, 0.0025816100000000 ] - [ 0.0002753200000000, -0.0014194700000000, 0.0007830800000000 ] - [ -0.0002946200000000, -0.0020188400000000, 0.0031663300000000 ] - [ 0.0008108300000000, -0.0009041300000000, 0.0005987500000000 ] - [ -0.1571728300000000, 0.1350849700000000, 0.1968121400000000 ] - [ 0.0012300300000000, -0.0003804200000000, 0.0003834700000000 ] - [ -0.0029314200000000, -0.0007377700000000, 0.0001670200000000 ] - [ -0.0008466000000000, -0.0023374300000000, -0.0025692300000000 ] - [ -0.0166608900000000, 0.0068880900000000, -0.0080651100000000 ] - [ 0.0010264300000000, 0.0004479100000000, -0.0024815000000000 ] - [ 0.0013100300000000, 0.0009509800000000, -0.0029460200000000 ] - [ -0.0011234200000000, 0.0012623300000000, 0.0004031800000000 ] - [ 0.0024017500000000, 0.0005817500000000, -0.0035402800000000 ] - [ -0.0010956800000000, -0.0008816500000000, 0.0005650600000000 ] - [ 0.0041760000000000, 0.0005551100000000, -0.0015739200000000 ] - [ 0.0000679800000000, 0.0010023700000000, 0.0019567300000000 ] - [ 0.0028697000000000, -0.0003631400000000, -0.0017188200000000 ] - [ -0.0002540000000000, 0.0000121100000000, 0.0022048400000000 ] - [ 0.0033734300000000, 0.0003164400000000, 0.0024110900000000 ] - [ 0.0012444200000000, 0.0005441200000000, 0.0041452100000000 ] - [ 0.0029908500000000, 0.0003238200000000, 0.0021023100000000 ] - [ 0.0011971500000000, 0.0003687900000000, 0.0037222500000000 ] - [ -0.0006055300000000, 0.0005123300000000, -0.0038522700000000 ] - [ -0.0018535500000000, 0.0013992300000000, -0.0025111800000000 ] - [ -0.0017657800000000, 0.0007745300000000, -0.0033738300000000 ] - [ 0.0011158200000000, -0.0007861600000000, -0.0025339300000000 ] - [ -0.0030966900000000, 0.0004345100000000, -0.0035732100000000 ] - [ -0.0004125600000000, 0.0007876500000000, -0.0051663700000000 ] - [ -0.0023772400000000, -0.0010207700000000, -0.0040090600000000 ] - [ -0.0021856700000000, -0.0005383000000000, -0.0034596600000000 ] - [ -0.0011647900000000, -0.0043740700000000, 0.0061296800000000 ] - [ 0.0026737600000000, -0.0005891300000000, 0.0027563400000000 ] - [ 0.0002725900000000, -0.0027202000000000, 0.0074998500000000 ] - [ 0.0024551300000000, -0.0004750300000000, 0.0028942700000000 ] - [ 0.0040457000000000, -0.0003418900000000, 0.0031369400000000 ] - [ 0.0033755200000000, -0.0019438700000000, -0.0007614300000000 ] - [ 0.0016693800000000, -0.0023732100000000, 0.0012341500000000 ] - [ 0.0035256300000000, -0.0022201400000000, -0.0007806200000000 ] - [ -0.0036091800000000, 0.0052853200000000, -0.0067256000000000 ] - [ -0.0026886500000000, -0.0013308000000000, 0.0002438900000000 ] - [ -0.0027716700000000, -0.0030012200000000, 0.0001815500000000 ] - [ -0.0030782400000000, -0.0020238300000000, 0.0005244200000000 ] - [ -0.0037948600000000, 0.0017333500000000, -0.0006830400000000 ] - [ -0.0031307300000000, 0.0019778900000000, 0.0007015500000000 ] - [ -0.0000488100000000, 0.0041861200000000, -0.0013823000000000 ] - [ -0.0030305200000000, 0.0019376000000000, 0.0007179600000000 ] - [ 0.0034420900000000, 0.0030687000000000, -0.0021628900000000 ] - [ 0.0020271700000000, 0.0010569000000000, -0.0004726900000000 ] - [ 0.0032614800000000, 0.0021152400000000, -0.0017948600000000 ] - [ 0.0029069400000000, 0.0019990500000000, -0.0003827200000000 ]- atom: 25 displacement: [ 0.0062464646882355, 0.0000000000000000, -0.0078090766994970 ] forces: - [ 0.0023220700000000, 0.0007375800000000, 0.0009792700000000 ] - [ 0.0040143000000000, -0.0010345600000000, -0.0022599700000000 ] - [ -0.0005301800000000, 0.0000356100000000, -0.0012791700000000 ] - [ 0.0039662900000000, 0.0009927500000000, 0.0000704900000000 ] - [ -0.0038026600000000, -0.0005685400000000, 0.0024584900000000 ] - [ -0.0026266000000000, 0.0005203400000000, -0.0008884800000000 ] - [ 0.0025013900000000, -0.0141779300000000, 0.0020794400000000 ] - [ -0.0029437200000000, 0.0007847200000000, -0.0007862400000000 ] - [ -0.0018067800000000, -0.0005724900000000, -0.0014555600000000 ] - [ -0.0037489700000000, -0.0000794200000000, 0.0004425200000000 ] - [ -0.0028610800000000, -0.0013399700000000, -0.0018064500000000 ] - [ -0.0036914300000000, -0.0008173100000000, -0.0000840300000000 ] - [ 0.0038830100000000, -0.0001750400000000, -0.0004950700000000 ] - [ 0.0024254400000000, -0.0000865400000000, 0.0012311300000000 ] - [ 0.0039709000000000, -0.0005272700000000, -0.0003361500000000 ] - [ 0.0034571500000000, -0.0018718700000000, 0.0018359800000000 ] - [ -0.0007753900000000, 0.0002504800000000, 0.0004224000000000 ] - [ -0.0000869800000000, -0.0000964800000000, -0.0004464800000000 ] - [ -0.0093564200000000, -0.0110468200000000, -0.0167463200000000 ] - [ 0.0002210900000000, 0.0004062600000000, -0.0004609300000000 ] - [ 0.0010455300000000, -0.0000792800000000, -0.0005995800000000 ] - [ -0.0000827800000000, 0.0000448500000000, 0.0004403400000000 ] - [ 0.0009497300000000, -0.0000474400000000, -0.0007552000000000 ] - [ -0.0000405800000000, -0.0004360400000000, 0.0005907900000000 ] - [ -0.1929417700000000, 0.1891228900000000, 0.2428503000000000 ] - [ 0.0021270200000000, 0.0001572200000000, 0.0005536300000000 ] - [ 0.0005147700000000, -0.0002094500000000, 0.0017268000000000 ] - [ 0.0020969400000000, 0.0000464800000000, 0.0006084000000000 ] - [ -0.0041941000000000, 0.0019057300000000, -0.0032388100000000 ] - [ -0.0012779500000000, 0.0016292500000000, -0.0022121200000000 ] - [ -0.0027937800000000, 0.0000288300000000, -0.0004989600000000 ] - [ -0.0017507900000000, -0.0000230600000000, -0.0012151300000000 ] - [ 0.0000982900000000, -0.0014849800000000, -0.0019073400000000 ] - [ -0.0019009800000000, -0.0004302600000000, -0.0003797800000000 ] - [ -0.0008933300000000, -0.0005644900000000, -0.0014196400000000 ] - [ -0.0017519200000000, 0.0000897800000000, -0.0001433000000000 ] - [ 0.0032157400000000, 0.0000904700000000, -0.0000516500000000 ] - [ 0.0011457800000000, -0.0012321900000000, 0.0016459400000000 ] - [ 0.0037526300000000, 0.0002446900000000, -0.0010472600000000 ] - [ 0.0014855300000000, -0.0004057400000000, 0.0013152300000000 ] - [ 0.0265165200000000, -0.0049758400000000, -0.0314751900000000 ] - [ 0.0008669500000000, 0.0019300500000000, -0.0020845900000000 ] - [ -0.0003957700000000, 0.0001526600000000, -0.0003771100000000 ] - [ 0.0005572500000000, 0.0012986500000000, -0.0016403700000000 ] - [ -0.0037168500000000, 0.0051861500000000, 0.0060958800000000 ] - [ 0.0002722200000000, 0.0013108500000000, 0.0009284100000000 ] - [ -0.0014756900000000, 0.0019368300000000, 0.0030669800000000 ] - [ 0.0002640100000000, 0.0004677900000000, 0.0005613500000000 ] - [ 0.0016105500000000, -0.0032148800000000, -0.0039390400000000 ] - [ 0.0000364200000000, -0.0012539400000000, -0.0010620400000000 ] - [ 0.0026879900000000, -0.0018398800000000, -0.0038860600000000 ] - [ -0.0000012500000000, -0.0010206700000000, -0.0010382000000000 ] - [ 0.0009472400000000, -0.0001210000000000, -0.0005691900000000 ] - [ -0.0014551800000000, -0.0025753600000000, 0.0024441700000000 ] - [ 0.0004732200000000, -0.0006503700000000, 0.0002171000000000 ] - [ -0.0010008700000000, -0.0012569300000000, 0.0020073400000000 ] - [ 0.0013081600000000, 0.0007782100000000, -0.0005604800000000 ] - [ 0.0002136800000000, -0.0003558800000000, 0.0020207600000000 ] - [ 0.1661971200000000, -0.1472398200000000, -0.2040930700000000 ] - [ -0.0002044100000000, -0.0008769800000000, 0.0022368600000000 ] - [ 0.0018932800000000, -0.0005131200000000, -0.0027924700000000 ] - [ -0.0001795800000000, 0.0010746500000000, -0.0000532900000000 ] - [ 0.0156400500000000, -0.0081646600000000, 0.0054005200000000 ] - [ -0.0020497500000000, -0.0017028300000000, -0.0001386400000000 ] - [ -0.0023329000000000, 0.0003079000000000, 0.0003293300000000 ] - [ 0.0001142300000000, -0.0000095800000000, -0.0030140300000000 ] - [ -0.0034298700000000, 0.0006706300000000, 0.0009229400000000 ] - [ 0.0000762000000000, 0.0021340300000000, -0.0031811900000000 ] - [ -0.0031457600000000, 0.0006900800000000, 0.0041925100000000 ] - [ 0.0009599400000000, 0.0002573600000000, 0.0006677600000000 ] - [ -0.0018504600000000, 0.0016160600000000, 0.0043348500000000 ] - [ 0.0012798800000000, 0.0012448600000000, 0.0004178900000000 ] - [ 0.0009013500000000, 0.0007412500000000, 0.0043739300000000 ] - [ 0.0030298300000000, 0.0005158800000000, 0.0026410800000000 ] - [ 0.0012810100000000, 0.0007413800000000, 0.0046780800000000 ] - [ 0.0030766900000000, 0.0006879300000000, 0.0030659800000000 ] - [ -0.0036648800000000, 0.0005465300000000, -0.0029296000000000 ] - [ -0.0024173000000000, -0.0003430300000000, -0.0042882800000000 ] - [ -0.0025107600000000, 0.0002836500000000, -0.0034100800000000 ] - [ -0.0053656800000000, 0.0018451900000000, -0.0042580600000000 ] - [ -0.0011783200000000, -0.0014920900000000, -0.0032149400000000 ] - [ -0.0038642000000000, -0.0018500500000000, -0.0015940100000000 ] - [ -0.0018997400000000, -0.0000401900000000, -0.0027798000000000 ] - [ -0.0020943500000000, -0.0005218000000000, -0.0033231300000000 ] - [ 0.0054229400000000, 0.0033546600000000, 0.0006710400000000 ] - [ 0.0016038200000000, -0.0004698800000000, 0.0040312700000000 ] - [ 0.0039938900000000, 0.0016428100000000, -0.0006847200000000 ] - [ 0.0018242300000000, -0.0005842400000000, 0.0038921000000000 ] - [ 0.0019783800000000, -0.0033776000000000, -0.0042911300000000 ] - [ 0.0026998400000000, -0.0018004500000000, -0.0004044000000000 ] - [ 0.0043943900000000, -0.0013783700000000, -0.0023940800000000 ] - [ 0.0025517700000000, -0.0015272000000000, -0.0003857900000000 ] - [ -0.0024416000000000, -0.0090866500000000, 0.0079258400000000 ] - [ -0.0033849900000000, -0.0024132500000000, 0.0009225700000000 ] - [ -0.0033059000000000, -0.0007425600000000, 0.0009750200000000 ] - [ -0.0029980700000000, -0.0017227300000000, 0.0006425000000000 ] - [ -0.0023017100000000, 0.0020377600000000, 0.0018505500000000 ] - [ -0.0029437000000000, 0.0017664200000000, 0.0004638400000000 ] - [ -0.0060129600000000, -0.0004237300000000, 0.0025325400000000 ] - [ -0.0030442800000000, 0.0018078500000000, 0.0004484100000000 ] - [ 0.0026307300000000, 0.0006739100000000, 0.0010012500000000 ] - [ 0.0040422600000000, 0.0026837100000000, -0.0006900600000000 ] - [ 0.0028173600000000, 0.0016352000000000, 0.0006329600000000 ] - [ 0.0031679600000000, 0.0017439000000000, -0.0007780900000000 ]- atom: 41 displacement: [ 0.0099998262564098, 0.0000000000000000, 0.0000589477872122 ] forces: - [ 0.0029218400000000, 0.0005429600000000, 0.0008240900000000 ] - [ 0.0043670900000000, 0.0004368200000000, -0.0006130100000000 ] - [ 0.0061059300000000, 0.0020243100000000, 0.0042370700000000 ] - [ 0.0037088600000000, 0.0003774200000000, -0.0002785800000000 ] - [ -0.0044011300000000, 0.0005282200000000, 0.0005845500000000 ] - [ -0.0028257200000000, 0.0005349700000000, -0.0005343800000000 ] - [ -0.0093089400000000, 0.0033864700000000, -0.0032336500000000 ] - [ -0.0027993700000000, 0.0002973400000000, -0.0003240000000000 ] - [ -0.0025819300000000, -0.0009450700000000, -0.0013895400000000 ] - [ -0.0034233800000000, -0.0004511900000000, 0.0003394100000000 ] - [ -0.0025954200000000, -0.0007732400000000, -0.0014855100000000 ] - [ -0.0029943300000000, -0.0000149800000000, 0.0002963000000000 ] - [ 0.0035063500000000, -0.0006422000000000, -0.0001927500000000 ] - [ 0.0028305100000000, -0.0006153100000000, 0.0018877200000000 ] - [ 0.0034930000000000, 0.0003402500000000, -0.0006695400000000 ] - [ 0.0020740100000000, -0.0001615500000000, 0.0008107700000000 ] - [ -0.0006147800000000, 0.0002934500000000, 0.0003689700000000 ] - [ 0.0003578400000000, 0.0002348300000000, 0.0000068900000000 ] - [ 0.0275526900000000, 0.0145544000000000, 0.0033966500000000 ] - [ 0.0003568000000000, 0.0001017300000000, -0.0000933800000000 ] - [ 0.0002149000000000, -0.0003022700000000, -0.0008664000000000 ] - [ 0.0003031600000000, -0.0002366900000000, 0.0007410900000000 ] - [ 0.0004572400000000, 0.0002495300000000, -0.0006158600000000 ] - [ 0.0000634100000000, 0.0000088000000000, 0.0005823000000000 ] - [ 0.0153721800000000, 0.0036377700000000, -0.0206926400000000 ] - [ 0.0022233700000000, 0.0000257800000000, 0.0007238400000000 ] - [ 0.0011313200000000, 0.0011639200000000, 0.0014496800000000 ] - [ 0.0020886800000000, 0.0004243700000000, 0.0010092900000000 ] - [ -0.0017573700000000, -0.0022494900000000, 0.0032487700000000 ] - [ -0.0014063800000000, 0.0007271600000000, -0.0015206100000000 ] - [ -0.0027506600000000, 0.0007700000000000, -0.0003730600000000 ] - [ -0.0014047800000000, 0.0008344900000000, -0.0015087700000000 ] - [ -0.0006900400000000, -0.0006725100000000, -0.0017978200000000 ] - [ -0.0020469900000000, 0.0005263200000000, 0.0001670300000000 ] - [ -0.0011142600000000, -0.0007732500000000, -0.0015390300000000 ] - [ -0.0015854700000000, -0.0005944300000000, -0.0000435100000000 ] - [ 0.0026115800000000, 0.0005322100000000, 0.0001063600000000 ] - [ 0.0017001900000000, -0.0005196700000000, 0.0013604200000000 ] - [ 0.0030099200000000, -0.0004545300000000, -0.0009742400000000 ] - [ 0.0017532900000000, -0.0006983700000000, 0.0014499400000000 ] - [ -0.2049170800000000, -0.1017105600000000, 0.1138040200000000 ] - [ 0.0006888500000000, 0.0014270600000000, -0.0016129000000000 ] - [ -0.0003729800000000, 0.0014265700000000, -0.0007801100000000 ] - [ 0.0006503200000000, 0.0015069900000000, -0.0016116600000000 ] - [ 0.0025937200000000, -0.0006115200000000, 0.0021318700000000 ] - [ 0.0002984400000000, 0.0010104000000000, 0.0010418400000000 ] - [ -0.0008873800000000, 0.0019261900000000, 0.0021890900000000 ] - [ 0.0002468500000000, 0.0012199700000000, 0.0011267300000000 ] - [ 0.0011627100000000, -0.0020797000000000, -0.0027508000000000 ] - [ 0.0001224000000000, -0.0009134300000000, -0.0008213900000000 ] - [ 0.0017552200000000, -0.0020987200000000, -0.0032281300000000 ] - [ 0.0002934700000000, -0.0012178000000000, -0.0008198000000000 ] - [ 0.0011899300000000, 0.0008472700000000, -0.0013906000000000 ] - [ -0.0008575400000000, -0.0014960200000000, 0.0018251500000000 ] - [ -0.0001496000000000, -0.0014154400000000, 0.0009563000000000 ] - [ -0.0010638800000000, -0.0018472800000000, 0.0019963500000000 ] - [ 0.0018584800000000, -0.0014623600000000, 0.0002936200000000 ] - [ 0.0000767600000000, -0.0007659500000000, 0.0015626000000000 ] - [ 0.1735672700000000, 0.0828876600000000, -0.0987211200000000 ] - [ -0.0002900600000000, -0.0003105900000000, 0.0016411200000000 ] - [ 0.0008352500000000, -0.0010986400000000, -0.0025037200000000 ] - [ -0.0013842400000000, -0.0007757100000000, -0.0008227500000000 ] - [ -0.0125441000000000, 0.0070801400000000, -0.0157593300000000 ] - [ -0.0014370800000000, -0.0004289100000000, -0.0005482700000000 ] - [ -0.0010971900000000, 0.0013355400000000, 0.0000222100000000 ] - [ -0.0001810300000000, 0.0012748000000000, -0.0035921800000000 ] - [ -0.0029899100000000, -0.0003588100000000, 0.0007136400000000 ] - [ 0.0004473100000000, 0.0000102000000000, -0.0024210400000000 ] - [ -0.0016177300000000, 0.0004898400000000, 0.0039182600000000 ] - [ 0.0004421900000000, 0.0008557400000000, 0.0002905700000000 ] - [ -0.0008831500000000, 0.0005599400000000, 0.0032932800000000 ] - [ 0.0006005200000000, 0.0002503700000000, 0.0003263500000000 ] - [ 0.0017722800000000, 0.0009838500000000, 0.0048668200000000 ] - [ 0.0021204000000000, 0.0006416300000000, 0.0029947400000000 ] - [ 0.0014319000000000, 0.0007405200000000, 0.0044319000000000 ] - [ 0.0011864300000000, 0.0002130300000000, 0.0031342700000000 ] - [ -0.0026987600000000, 0.0005217700000000, -0.0030519100000000 ] - [ -0.0020674600000000, -0.0011766300000000, -0.0051268500000000 ] - [ -0.0025793300000000, 0.0003637300000000, -0.0029756200000000 ] - [ -0.0004328800000000, 0.0018604200000000, -0.0051822200000000 ] - [ -0.0017438000000000, 0.0003371200000000, -0.0046063200000000 ] - [ -0.0028428900000000, -0.0006828500000000, -0.0024075600000000 ] - [ -0.0016848900000000, -0.0015827300000000, -0.0046555900000000 ] - [ -0.0026035200000000, -0.0004949600000000, -0.0025302500000000 ] - [ 0.0047116100000000, 0.0028561900000000, 0.0048061400000000 ] - [ 0.0017361700000000, -0.0005868800000000, 0.0037102800000000 ] - [ 0.0022544400000000, -0.0020247200000000, 0.0048721300000000 ] - [ 0.0021275900000000, -0.0006213700000000, 0.0032580400000000 ] - [ -0.0001133200000000, 0.0005398400000000, -0.0006706000000000 ] - [ 0.0024499900000000, -0.0016940200000000, -0.0006542300000000 ] - [ 0.0024196000000000, -0.0029659000000000, -0.0005790900000000 ] - [ 0.0026554500000000, -0.0018525900000000, -0.0006839900000000 ] - [ 0.0035357000000000, -0.0115539000000000, 0.0125951100000000 ] - [ -0.0032714800000000, -0.0019886200000000, 0.0006496800000000 ] - [ -0.0018963200000000, -0.0024304500000000, -0.0000505200000000 ] - [ -0.0032808700000000, -0.0020014100000000, 0.0006309600000000 ] - [ -0.0031817900000000, 0.0023284000000000, 0.0014399300000000 ] - [ -0.0030437300000000, 0.0015985500000000, 0.0002024300000000 ] - [ -0.0042678900000000, 0.0015111600000000, 0.0019600500000000 ] - [ -0.0032329100000000, 0.0018771200000000, 0.0002239200000000 ] - [ 0.0003938500000000, 0.0010612200000000, 0.0003395400000000 ] - [ 0.0032528500000000, 0.0020125300000000, -0.0007169800000000 ] - [ 0.0036621700000000, 0.0022362100000000, -0.0001020300000000 ] - [ 0.0031714700000000, 0.0020077300000000, -0.0007161900000000 ]- atom: 41 displacement: [ -0.0099998262564098, 0.0000000000000000, -0.0000589477872122 ] forces: - [ 0.0034441200000000, 0.0004529200000000, -0.0002667700000000 ] - [ 0.0020001100000000, 0.0005614300000000, 0.0011716800000000 ] - [ 0.0002399400000000, -0.0010321100000000, -0.0037128900000000 ] - [ 0.0026547500000000, 0.0006176200000000, 0.0008345700000000 ] - [ -0.0019631400000000, 0.0004587700000000, -0.0011511200000000 ] - [ -0.0035378300000000, 0.0004604200000000, -0.0000226200000000 ] - [ 0.0030240200000000, -0.0023140000000000, 0.0026036400000000 ] - [ -0.0035646900000000, 0.0006985500000000, -0.0002331100000000 ] - [ -0.0037844800000000, -0.0000511600000000, 0.0008314900000000 ] - [ -0.0029384200000000, -0.0005436900000000, -0.0008976800000000 ] - [ -0.0037694400000000, -0.0002257800000000, 0.0009264000000000 ] - [ -0.0033698400000000, -0.0009815500000000, -0.0008552700000000 ] - [ 0.0028565100000000, -0.0003531900000000, 0.0007525400000000 ] - [ 0.0035324600000000, -0.0003825700000000, -0.0013255500000000 ] - [ 0.0028700800000000, -0.0013372000000000, 0.0012297800000000 ] - [ 0.0042880600000000, -0.0008297700000000, -0.0002585300000000 ] - [ 0.0006222500000000, 0.0000143600000000, -0.0003680100000000 ] - [ -0.0003568100000000, 0.0000781400000000, -0.0000068300000000 ] - [ -0.0280572500000000, -0.0146892500000000, -0.0034447900000000 ] - [ -0.0003566700000000, 0.0002131900000000, 0.0000931000000000 ] - [ -0.0002190100000000, -0.0000073800000000, 0.0008691100000000 ] - [ -0.0003037800000000, -0.0000767200000000, -0.0007420200000000 ] - [ -0.0004586000000000, -0.0005661300000000, 0.0006179000000000 ] - [ -0.0000648600000000, -0.0003252100000000, -0.0005843900000000 ] - [ -0.0119674500000000, -0.0028182200000000, 0.0231248700000000 ] - [ 0.0013400600000000, 0.0007997100000000, 0.0013060700000000 ] - [ 0.0024385200000000, -0.0003406800000000, 0.0005786500000000 ] - [ 0.0014751900000000, 0.0004011300000000, 0.0010200700000000 ] - [ -0.0017752100000000, 0.0031086100000000, -0.0053052200000000 ] - [ -0.0021577200000000, 0.0000970200000000, -0.0005081900000000 ] - [ -0.0008086900000000, 0.0000534700000000, -0.0016567800000000 ] - [ -0.0021581900000000, -0.0000067900000000, -0.0005226600000000 ] - [ -0.0028757200000000, -0.0001522300000000, -0.0002293300000000 ] - [ -0.0015166300000000, -0.0013515600000000, -0.0021972500000000 ] - [ -0.0024510200000000, -0.0000513800000000, -0.0004885800000000 ] - [ -0.0019774600000000, -0.0002307000000000, -0.0019829800000000 ] - [ 0.0009403700000000, -0.0013647100000000, 0.0019253800000000 ] - [ 0.0018631900000000, -0.0003058500000000, 0.0006685200000000 ] - [ 0.0005537800000000, -0.0003746800000000, 0.0030009900000000 ] - [ 0.0018104800000000, -0.0001261500000000, 0.0005778700000000 ] - [ 0.2111789800000000, 0.1104779200000000, -0.1234294800000000 ] - [ 0.0000315700000000, 0.0012511200000000, -0.0011848200000000 ] - [ 0.0010942900000000, 0.0012498300000000, -0.0020175700000000 ] - [ 0.0000703100000000, 0.0011718800000000, -0.0011866200000000 ] - [ -0.0033289900000000, 0.0033061000000000, 0.0006599200000000 ] - [ -0.0010189000000000, 0.0016670200000000, 0.0017555700000000 ] - [ 0.0001706300000000, 0.0007482600000000, 0.0006058800000000 ] - [ -0.0009663300000000, 0.0014590200000000, 0.0016708300000000 ] - [ -0.0004432900000000, -0.0005968100000000, -0.0000431600000000 ] - [ 0.0005985800000000, -0.0017648700000000, -0.0019771600000000 ] - [ -0.0010369900000000, -0.0005773000000000, 0.0004349000000000 ] - [ 0.0004273700000000, -0.0014600100000000, -0.0019783700000000 ] - [ -0.0019114000000000, -0.0035215800000000, 0.0041826900000000 ] - [ 0.0001377900000000, -0.0011794900000000, 0.0009702100000000 ] - [ -0.0005727900000000, -0.0012633300000000, 0.0018450300000000 ] - [ 0.0003437900000000, -0.0008316000000000, 0.0008004100000000 ] - [ -0.0008387900000000, 0.0002148800000000, 0.0023264300000000 ] - [ 0.0009482200000000, -0.0004924300000000, 0.0010563200000000 ] - [ -0.1779525000000000, -0.0895674700000000, 0.1076371800000000 ] - [ 0.0013161900000000, -0.0009477000000000, 0.0009780900000000 ] - [ -0.0018718900000000, -0.0001538000000000, -0.0001191700000000 ] - [ 0.0003570700000000, -0.0004854800000000, -0.0017975000000000 ] - [ 0.0115852100000000, -0.0084208300000000, 0.0132587500000000 ] - [ 0.0004140000000000, -0.0008269100000000, -0.0020719000000000 ] - [ 0.0000746400000000, -0.0000782400000000, -0.0026497100000000 ] - [ -0.0008403000000000, -0.0000165000000000, 0.0009759100000000 ] - [ 0.0019739100000000, 0.0016213800000000, -0.0033436800000000 ] - [ -0.0014691900000000, 0.0012439500000000, -0.0001954200000000 ] - [ 0.0026532100000000, 0.0007657400000000, -0.0013002500000000 ] - [ 0.0005832100000000, 0.0004012300000000, 0.0023297500000000 ] - [ 0.0019136400000000, 0.0007023900000000, -0.0006824900000000 ] - [ 0.0004254600000000, 0.0010086100000000, 0.0022960700000000 ] - [ 0.0025128800000000, 0.0000764400000000, 0.0019211900000000 ] - [ 0.0021566300000000, 0.0004170600000000, 0.0037927400000000 ] - [ 0.0028487200000000, 0.0003171100000000, 0.0023537000000000 ] - [ 0.0030943300000000, 0.0008478600000000, 0.0036526800000000 ] - [ -0.0015768600000000, 0.0005378400000000, -0.0037358300000000 ] - [ -0.0022086700000000, 0.0022257100000000, -0.0016675200000000 ] - [ -0.0016961400000000, 0.0006957400000000, -0.0038127200000000 ] - [ -0.0038307400000000, -0.0007984000000000, -0.0016052400000000 ] - [ -0.0025319900000000, -0.0013953100000000, -0.0021791200000000 ] - [ -0.0014323400000000, -0.0003743700000000, -0.0043801500000000 ] - [ -0.0025943000000000, 0.0005282100000000, -0.0021266800000000 ] - [ -0.0016739300000000, -0.0005629700000000, -0.0042539800000000 ] - [ -0.0004460800000000, -0.0039314400000000, 0.0019861700000000 ] - [ 0.0025411500000000, -0.0004718100000000, 0.0030737600000000 ] - [ 0.0020191300000000, 0.0009520500000000, 0.0019306700000000 ] - [ 0.0021492000000000, -0.0004378800000000, 0.0035284300000000 ] - [ 0.0061973300000000, -0.0042943400000000, -0.0004955400000000 ] - [ 0.0036250800000000, -0.0020501900000000, -0.0005116000000000 ] - [ 0.0036619200000000, -0.0007686000000000, -0.0005922300000000 ] - [ 0.0034186500000000, -0.0018924100000000, -0.0004823600000000 ] - [ -0.0092405300000000, 0.0075415400000000, -0.0111759100000000 ] - [ -0.0028033400000000, -0.0017563300000000, 0.0005155700000000 ] - [ -0.0041859900000000, -0.0013130300000000, 0.0012159300000000 ] - [ -0.0027939800000000, -0.0017440400000000, 0.0005348400000000 ] - [ -0.0028939900000000, 0.0014155000000000, -0.0002770900000000 ] - [ -0.0030309800000000, 0.0021464900000000, 0.0009627100000000 ] - [ -0.0018005800000000, 0.0022394600000000, -0.0008009900000000 ] - [ -0.0028418800000000, 0.0018681500000000, 0.0009416600000000 ] - [ 0.0056475200000000, 0.0027220300000000, -0.0015300500000000 ] - [ 0.0028224200000000, 0.0017314300000000, -0.0004472200000000 ] - [ 0.0024147500000000, 0.0015087700000000, -0.0010659300000000 ] - [ 0.0029048900000000, 0.0017380500000000, -0.0004486300000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0028512200000000, 0.0008819800000000, 0.0006471700000000 ] - [ 0.0043750900000000, 0.0011497100000000, 0.0001244600000000 ] - [ 0.0046512000000000, 0.0005176100000000, 0.0031955400000000 ] - [ 0.0027376800000000, -0.0005717900000000, -0.0006401200000000 ] - [ -0.0041139500000000, 0.0039225800000000, 0.0009409800000000 ] - [ -0.0031996500000000, 0.0010348200000000, -0.0009356400000000 ] - [ 0.0075740600000000, 0.0318101800000000, -0.0348180100000000 ] - [ -0.0031131500000000, 0.0003654200000000, -0.0004530400000000 ] - [ -0.0027811100000000, -0.0011946200000000, -0.0008797200000000 ] - [ -0.0041074700000000, -0.0010143300000000, -0.0001317300000000 ] - [ -0.0017193000000000, 0.0011190700000000, 0.0002724700000000 ] - [ -0.0032118300000000, -0.0002266900000000, -0.0001421300000000 ] - [ 0.0034034900000000, -0.0009266900000000, -0.0001611700000000 ] - [ 0.0035303800000000, -0.0015564900000000, 0.0015485700000000 ] - [ 0.0034210400000000, 0.0009515200000000, -0.0009566200000000 ] - [ 0.0013263100000000, 0.0015503100000000, -0.0009573400000000 ] - [ -0.0003166000000000, 0.0014757900000000, 0.0006954700000000 ] - [ -0.0000339000000000, 0.0005117400000000, -0.0003468600000000 ] - [ 0.0253492400000000, 0.0024232100000000, 0.0044678900000000 ] - [ -0.0002417800000000, -0.0001622500000000, -0.0005131800000000 ] - [ 0.0006406300000000, -0.0011658200000000, -0.0005191400000000 ] - [ -0.0001783200000000, -0.0005957500000000, -0.0000852600000000 ] - [ 0.0009944000000000, 0.0006103100000000, 0.0000690300000000 ] - [ -0.0006521900000000, 0.0003200100000000, -0.0002714900000000 ] - [ -0.0013063400000000, -0.0084392200000000, 0.0063282500000000 ] - [ 0.0019887200000000, -0.0002473900000000, 0.0004206300000000 ] - [ 0.0014275400000000, 0.0034288300000000, 0.0022525200000000 ] - [ 0.0015920900000000, 0.0007295900000000, 0.0009154500000000 ] - [ -0.0053868400000000, -0.0038455800000000, 0.0010404800000000 ] - [ -0.0018552600000000, -0.0000202900000000, -0.0011111300000000 ] - [ -0.0022450800000000, 0.0014120600000000, -0.0006104400000000 ] - [ -0.0015474800000000, 0.0015065800000000, -0.0019447800000000 ] - [ -0.0008084700000000, -0.0004244400000000, -0.0018027800000000 ] - [ -0.0025033600000000, 0.0012791300000000, -0.0000042100000000 ] - [ -0.0012496900000000, -0.0009687000000000, -0.0014773900000000 ] - [ -0.0020319900000000, -0.0012714400000000, -0.0013172100000000 ] - [ 0.0039204900000000, 0.0018066900000000, 0.0003149600000000 ] - [ 0.0016072200000000, -0.0002228000000000, 0.0009853300000000 ] - [ 0.0024559100000000, -0.0015747100000000, 0.0008944800000000 ] - [ 0.0014140600000000, -0.0008396900000000, 0.0011286200000000 ] - [ -0.1046947600000000, -0.1637112400000000, 0.1377659800000000 ] - [ 0.0004506500000000, 0.0013208500000000, -0.0016703500000000 ] - [ 0.0004484100000000, 0.0027414600000000, -0.0012748100000000 ] - [ 0.0005309300000000, 0.0017581400000000, -0.0018669400000000 ] - [ 0.0015967800000000, -0.0008124100000000, 0.0021542100000000 ] - [ -0.0000275700000000, 0.0004866900000000, 0.0008044900000000 ] - [ -0.0009568400000000, 0.0019944800000000, 0.0020459600000000 ] - [ -0.0002405100000000, 0.0018635900000000, 0.0014042800000000 ] - [ 0.0011079000000000, -0.0010308700000000, -0.0018177300000000 ] - [ -0.0000686400000000, -0.0008659900000000, -0.0011006700000000 ] - [ 0.0011316000000000, -0.0021747300000000, -0.0020214400000000 ] - [ 0.0002388600000000, -0.0017292200000000, -0.0015659600000000 ] - [ 0.0018504000000000, 0.0013343700000000, -0.0012809700000000 ] - [ -0.0005177300000000, -0.0005809400000000, 0.0011188500000000 ] - [ -0.0004355900000000, -0.0021448500000000, 0.0014194500000000 ] - [ -0.0008685400000000, -0.0021383900000000, 0.0014364400000000 ] - [ 0.0019935500000000, -0.0055468700000000, 0.0007276100000000 ] - [ 0.0007226600000000, -0.0013278400000000, 0.0019430000000000 ] - [ 0.0844926400000000, 0.1014180400000000, -0.0706591800000000 ] - [ 0.0002241700000000, -0.0000986000000000, 0.0020890000000000 ] - [ 0.0007830600000000, -0.0015690300000000, -0.0019382300000000 ] - [ -0.0014131900000000, -0.0021506300000000, -0.0010497300000000 ] - [ -0.0074246800000000, 0.0085024600000000, -0.0145242700000000 ] - [ -0.0001213400000000, 0.0008400200000000, -0.0002685300000000 ] - [ -0.0004590600000000, 0.0018439600000000, -0.0001642100000000 ] - [ -0.0006253100000000, 0.0031562300000000, -0.0016594200000000 ] - [ -0.0043165100000000, -0.0016449200000000, 0.0011192700000000 ] - [ 0.0012391500000000, -0.0021805200000000, -0.0007963600000000 ] - [ -0.0008263400000000, 0.0020250100000000, 0.0017231200000000 ] - [ 0.0009883500000000, 0.0014660100000000, 0.0014201800000000 ] - [ -0.0019425900000000, -0.0017794400000000, 0.0023306500000000 ] - [ 0.0011524400000000, 0.0000595800000000, 0.0011764000000000 ] - [ 0.0015522900000000, 0.0011332800000000, 0.0041602900000000 ] - [ 0.0023489300000000, 0.0004999300000000, 0.0032759200000000 ] - [ 0.0020958900000000, 0.0011440900000000, 0.0021369700000000 ] - [ 0.0018117800000000, 0.0003626300000000, 0.0033903100000000 ] - [ -0.0023437200000000, 0.0005260500000000, -0.0029906000000000 ] - [ -0.0023085800000000, -0.0002229500000000, -0.0047320900000000 ] - [ -0.0023896100000000, 0.0003175100000000, -0.0028103800000000 ] - [ 0.0020238400000000, -0.0002029800000000, -0.0032398600000000 ] - [ -0.0012446100000000, -0.0004983600000000, -0.0041324400000000 ] - [ -0.0025195400000000, -0.0004314300000000, -0.0032834000000000 ] - [ -0.0019299200000000, -0.0011505200000000, -0.0038442300000000 ] - [ -0.0029382800000000, -0.0003869700000000, -0.0018415600000000 ] - [ 0.0028281100000000, 0.0002137900000000, 0.0023911100000000 ] - [ 0.0017263300000000, -0.0004290300000000, 0.0042653800000000 ] - [ 0.0008380200000000, -0.0063009600000000, 0.0096500300000000 ] - [ 0.0025512200000000, -0.0006706800000000, 0.0033604900000000 ] - [ 0.0028272800000000, -0.0010564300000000, -0.0002745600000000 ] - [ 0.0026774300000000, -0.0013069000000000, -0.0003995100000000 ] - [ 0.0022741900000000, -0.0028255100000000, -0.0006915800000000 ] - [ 0.0035007300000000, -0.0023166400000000, -0.0005072600000000 ] - [ -0.0105218900000000, 0.0379806200000000, -0.0413418600000000 ] - [ -0.0029829300000000, -0.0018334900000000, 0.0007397800000000 ] - [ -0.0031275800000000, -0.0037568600000000, -0.0004645100000000 ] - [ -0.0030579400000000, -0.0021269500000000, 0.0009026100000000 ] - [ -0.0033384100000000, 0.0018016100000000, 0.0008007300000000 ] - [ -0.0026593100000000, 0.0014246200000000, 0.0004630500000000 ] - [ -0.0034760200000000, 0.0026290700000000, 0.0007534600000000 ] - [ -0.0029087800000000, 0.0021113900000000, 0.0007592200000000 ] - [ 0.0023337900000000, -0.0042745100000000, 0.0022556400000000 ] - [ 0.0030866600000000, 0.0016346900000000, -0.0004693500000000 ] - [ 0.0031459000000000, 0.0030238600000000, -0.0011529500000000 ] - [ 0.0034553700000000, 0.0021251600000000, -0.0003118300000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0035067200000000, 0.0001148200000000, -0.0000857500000000 ] - [ 0.0019955300000000, -0.0001566900000000, 0.0004249800000000 ] - [ 0.0017211800000000, 0.0004814200000000, -0.0026247200000000 ] - [ 0.0036253300000000, 0.0015733500000000, 0.0012039600000000 ] - [ -0.0022576000000000, -0.0028987900000000, -0.0014661700000000 ] - [ -0.0031626700000000, -0.0000368000000000, 0.0003737000000000 ] - [ -0.0141003600000000, -0.0312933500000000, 0.0348879900000000 ] - [ -0.0032500500000000, 0.0006310300000000, -0.0001060000000000 ] - [ -0.0035754200000000, 0.0001971900000000, 0.0003175800000000 ] - [ -0.0022613100000000, 0.0000174800000000, -0.0004232700000000 ] - [ -0.0046439200000000, -0.0021133700000000, -0.0008303900000000 ] - [ -0.0031532100000000, -0.0007679500000000, -0.0004135100000000 ] - [ 0.0029625400000000, -0.0000702900000000, 0.0007117800000000 ] - [ 0.0028254500000000, 0.0005506700000000, -0.0009878700000000 ] - [ 0.0029466600000000, -0.0019321500000000, 0.0014998400000000 ] - [ 0.0050439200000000, -0.0025475400000000, 0.0015153900000000 ] - [ 0.0003091200000000, -0.0011511800000000, -0.0006911900000000 ] - [ 0.0000332800000000, -0.0001993900000000, 0.0003463500000000 ] - [ -0.0255355000000000, -0.0020721800000000, -0.0044717200000000 ] - [ 0.0002423300000000, 0.0004783400000000, 0.0005113900000000 ] - [ -0.0006318900000000, 0.0008459100000000, 0.0005136400000000 ] - [ 0.0001741000000000, 0.0002808500000000, 0.0000820300000000 ] - [ -0.0009832800000000, -0.0009215800000000, -0.0000697700000000 ] - [ 0.0006510300000000, -0.0006370400000000, 0.0002731400000000 ] - [ 0.0051540300000000, 0.0092925300000000, -0.0045052800000000 ] - [ 0.0015755700000000, 0.0010690400000000, 0.0016053300000000 ] - [ 0.0021258100000000, -0.0026025900000000, -0.0002223600000000 ] - [ 0.0019711300000000, 0.0000963300000000, 0.0011125800000000 ] - [ 0.0018002000000000, 0.0046432900000000, -0.0030531300000000 ] - [ -0.0017070300000000, 0.0008496300000000, -0.0009215000000000 ] - [ -0.0013278100000000, -0.0005798500000000, -0.0014141100000000 ] - [ -0.0020150300000000, -0.0006843400000000, -0.0000822800000000 ] - [ -0.0027394200000000, -0.0004043400000000, -0.0002370500000000 ] - [ -0.0010614500000000, -0.0021028600000000, -0.0020228300000000 ] - [ -0.0023074900000000, 0.0001403800000000, -0.0005571600000000 ] - [ -0.0015385900000000, 0.0004489900000000, -0.0007139600000000 ] - [ -0.0003422600000000, -0.0026240900000000, 0.0017156400000000 ] - [ 0.0019543000000000, -0.0006044800000000, 0.0010459500000000 ] - [ 0.0011270200000000, 0.0007396200000000, 0.0011217700000000 ] - [ 0.0021498000000000, 0.0000153300000000, 0.0008999800000000 ] - [ 0.1090850000000000, 0.1666316600000000, -0.1417849700000000 ] - [ 0.0002716200000000, 0.0013594600000000, -0.0011302600000000 ] - [ 0.0002726500000000, -0.0000617100000000, -0.0015193200000000 ] - [ 0.0001900600000000, 0.0009215100000000, -0.0009327100000000 ] - [ -0.0023126100000000, 0.0034977900000000, 0.0006603600000000 ] - [ -0.0006911100000000, 0.0021916700000000, 0.0019927400000000 ] - [ 0.0002288400000000, 0.0006896500000000, 0.0007600400000000 ] - [ -0.0004791700000000, 0.0008144600000000, 0.0013926600000000 ] - [ -0.0003796100000000, -0.0016546600000000, -0.0009915200000000 ] - [ 0.0007860900000000, -0.0018096800000000, -0.0016945200000000 ] - [ -0.0003972200000000, -0.0005077400000000, -0.0007905700000000 ] - [ 0.0004786900000000, -0.0009493300000000, -0.0012311900000000 ] - [ -0.0025496900000000, -0.0039570300000000, 0.0040179100000000 ] - [ -0.0002049600000000, -0.0020984300000000, 0.0016801400000000 ] - [ -0.0002831000000000, -0.0005364300000000, 0.0013733800000000 ] - [ 0.0001478900000000, -0.0005376400000000, 0.0013577200000000 ] - [ -0.0009709400000000, 0.0042784600000000, 0.0018874100000000 ] - [ 0.0003028900000000, 0.0000674300000000, 0.0006813000000000 ] - [ -0.0868134400000000, -0.1034565500000000, 0.0758068000000000 ] - [ 0.0007972200000000, -0.0011586600000000, 0.0005358500000000 ] - [ -0.0017883300000000, 0.0003048100000000, -0.0006876100000000 ] - [ 0.0003908900000000, 0.0008965300000000, -0.0015693100000000 ] - [ 0.0063549900000000, -0.0097444600000000, 0.0118478300000000 ] - [ -0.0009103000000000, -0.0021037900000000, -0.0023486200000000 ] - [ -0.0005738200000000, -0.0005775800000000, -0.0024406000000000 ] - [ -0.0003911100000000, -0.0018976100000000, -0.0009457700000000 ] - [ 0.0032482000000000, 0.0028820400000000, -0.0037104100000000 ] - [ -0.0022597100000000, 0.0034396500000000, -0.0018284300000000 ] - [ 0.0018229200000000, -0.0007660100000000, 0.0009144300000000 ] - [ 0.0000403100000000, -0.0002075600000000, 0.0012008000000000 ] - [ 0.0029470100000000, 0.0030334700000000, 0.0003019600000000 ] - [ -0.0001241700000000, 0.0011978900000000, 0.0014412800000000 ] - [ 0.0027241700000000, -0.0000722500000000, 0.0026283400000000 ] - [ 0.0019308700000000, 0.0005608200000000, 0.0035090700000000 ] - [ 0.0021854200000000, -0.0000834200000000, 0.0046427800000000 ] - [ 0.0024614900000000, 0.0006945300000000, 0.0033969500000000 ] - [ -0.0019399700000000, 0.0005336300000000, -0.0037902600000000 ] - [ -0.0019679000000000, 0.0012845300000000, -0.0020638500000000 ] - [ -0.0018901900000000, 0.0007391700000000, -0.0039716200000000 ] - [ -0.0062733100000000, 0.0012376100000000, -0.0035394200000000 ] - [ -0.0030175900000000, -0.0005548600000000, -0.0026566900000000 ] - [ -0.0017643400000000, -0.0006310900000000, -0.0034940500000000 ] - [ -0.0023436400000000, 0.0000853300000000, -0.0029474900000000 ] - [ -0.0013383400000000, -0.0006747300000000, -0.0049385500000000 ] - [ 0.0014698100000000, -0.0012208000000000, 0.0044147700000000 ] - [ 0.0025498200000000, -0.0006290400000000, 0.0025257500000000 ] - [ 0.0034441800000000, 0.0052531800000000, -0.0028818900000000 ] - [ 0.0017286700000000, -0.0003901000000000, 0.0034277900000000 ] - [ 0.0032066000000000, -0.0026638100000000, -0.0009075600000000 ] - [ 0.0033964100000000, -0.0024352100000000, -0.0007651000000000 ] - [ 0.0038024700000000, -0.0009240800000000, -0.0004783000000000 ] - [ 0.0025755800000000, -0.0014295100000000, -0.0006577900000000 ] - [ 0.0042524600000000, -0.0408645200000000, 0.0408308300000000 ] - [ -0.0030937800000000, -0.0019134200000000, 0.0004275500000000 ] - [ -0.0029477400000000, 0.0000031800000000, 0.0016232500000000 ] - [ -0.0030180200000000, -0.0016184600000000, 0.0002636400000000 ] - [ -0.0027401900000000, 0.0019493200000000, 0.0003719600000000 ] - [ -0.0034134000000000, 0.0023184500000000, 0.0007015400000000 ] - [ -0.0026140700000000, 0.0011049100000000, 0.0004249700000000 ] - [ -0.0031640900000000, 0.0016331100000000, 0.0004063000000000 ] - [ 0.0037205100000000, 0.0080024900000000, -0.0034555800000000 ] - [ 0.0029914400000000, 0.0021128700000000, -0.0006939400000000 ] - [ 0.0029320300000000, 0.0007284000000000, -0.0000113500000000 ] - [ 0.0026179100000000, 0.0016168200000000, -0.0008518700000000 ]- atom: 41 displacement: [ -0.0062464646882355, 0.0000000000000000, 0.0078090766994970 ] forces: - [ 0.0037776300000000, 0.0001167700000000, -0.0007093100000000 ] - [ 0.0017054100000000, 0.0005825300000000, 0.0014976600000000 ] - [ 0.0019766800000000, 0.0003548500000000, -0.0031340000000000 ] - [ 0.0027772000000000, 0.0011104300000000, 0.0013745700000000 ] - [ -0.0020476000000000, 0.0016228700000000, -0.0019763800000000 ] - [ -0.0034648100000000, 0.0000056700000000, 0.0006536000000000 ] - [ -0.0065222100000000, -0.0268562000000000, 0.0169660600000000 ] - [ -0.0034498600000000, 0.0004730100000000, 0.0001881000000000 ] - [ -0.0044747500000000, -0.0002951500000000, 0.0006705300000000 ] - [ -0.0018916200000000, -0.0001510600000000, -0.0007573000000000 ] - [ -0.0049079500000000, -0.0013251500000000, 0.0005588900000000 ] - [ -0.0028679500000000, -0.0006935100000000, -0.0006317900000000 ] - [ 0.0026228700000000, -0.0002789700000000, 0.0012381600000000 ] - [ 0.0044686600000000, 0.0001670000000000, -0.0003242800000000 ] - [ 0.0025639100000000, -0.0021482600000000, 0.0021037400000000 ] - [ 0.0053307600000000, -0.0017909100000000, 0.0003850400000000 ] - [ 0.0001532100000000, -0.0004242500000000, -0.0017710200000000 ] - [ -0.0000302100000000, -0.0000283500000000, 0.0005348500000000 ] - [ -0.0135088200000000, -0.0054030200000000, -0.0089115800000000 ] - [ 0.0000184000000000, 0.0003195500000000, 0.0006623900000000 ] - [ -0.0010332300000000, 0.0004745600000000, 0.0010373300000000 ] - [ 0.0008006800000000, -0.0000070600000000, 0.0002711700000000 ] - [ -0.0014880500000000, -0.0008376200000000, 0.0004756500000000 ] - [ 0.0007164000000000, -0.0004536100000000, 0.0000428200000000 ] - [ -0.0297933200000000, -0.0032351400000000, 0.0267836800000000 ] - [ 0.0014289900000000, 0.0011321000000000, 0.0018259800000000 ] - [ 0.0019469500000000, -0.0014458000000000, -0.0004771700000000 ] - [ 0.0016989500000000, 0.0003891800000000, 0.0013479900000000 ] - [ 0.0039333500000000, 0.0045852600000000, -0.0038248200000000 ] - [ -0.0020741400000000, 0.0001315300000000, -0.0002696500000000 ] - [ -0.0001752100000000, -0.0000919500000000, -0.0022960900000000 ] - [ -0.0021524300000000, -0.0004570900000000, 0.0000282900000000 ] - [ -0.0037783700000000, 0.0001153100000000, 0.0003980100000000 ] - [ -0.0008925900000000, -0.0018078300000000, -0.0022295800000000 ] - [ -0.0030024700000000, 0.0002379100000000, -0.0001396800000000 ] - [ -0.0009849700000000, -0.0004515900000000, -0.0015012300000000 ] - [ -0.0012279300000000, -0.0025453600000000, 0.0021587600000000 ] - [ 0.0022282900000000, -0.0002776200000000, 0.0007750500000000 ] - [ -0.0006530300000000, -0.0002056900000000, 0.0034290100000000 ] - [ 0.0023241200000000, 0.0000020100000000, 0.0007963400000000 ] - [ 0.2304507400000000, 0.1815817800000000, -0.2390831000000000 ] - [ -0.0000161500000000, 0.0010716600000000, -0.0007932100000000 ] - [ 0.0013160000000000, 0.0013792200000000, -0.0034941200000000 ] - [ 0.0000089900000000, 0.0008682200000000, -0.0007189500000000 ] - [ -0.0016111600000000, 0.0019668000000000, -0.0013117100000000 ] - [ -0.0010552100000000, 0.0020106600000000, 0.0021033100000000 ] - [ 0.0005995500000000, 0.0004655500000000, -0.0002511900000000 ] - [ -0.0009548900000000, 0.0014107700000000, 0.0018225900000000 ] - [ -0.0012106100000000, -0.0005491500000000, 0.0004461800000000 ] - [ 0.0009637900000000, -0.0018380700000000, -0.0018683000000000 ] - [ -0.0019583600000000, -0.0003796600000000, 0.0009768500000000 ] - [ 0.0008561800000000, -0.0012838300000000, -0.0015926300000000 ] - [ -0.0035290900000000, -0.0047687100000000, 0.0059038900000000 ] - [ 0.0002862700000000, -0.0014593500000000, 0.0013254400000000 ] - [ -0.0008460700000000, -0.0012742500000000, 0.0022418700000000 ] - [ 0.0005482300000000, -0.0009896900000000, 0.0015591900000000 ] - [ -0.0007345700000000, 0.0004074900000000, 0.0052233700000000 ] - [ 0.0006315500000000, -0.0001022700000000, 0.0002314300000000 ] - [ -0.1932463700000000, -0.1134634900000000, 0.1721208400000000 ] - [ 0.0012383700000000, -0.0009758400000000, 0.0001204200000000 ] - [ -0.0025391000000000, -0.0003824300000000, 0.0014464900000000 ] - [ 0.0004596700000000, -0.0000663300000000, -0.0023153000000000 ] - [ 0.0044549400000000, -0.0083139600000000, 0.0137246300000000 ] - [ 0.0000900300000000, -0.0012420200000000, -0.0027524500000000 ] - [ 0.0007369900000000, -0.0003521800000000, -0.0036898800000000 ] - [ -0.0024030800000000, 0.0001330800000000, -0.0011289500000000 ] - [ 0.0049507900000000, 0.0030025000000000, -0.0052405500000000 ] - [ -0.0025027600000000, 0.0022603500000000, -0.0009365900000000 ] - [ 0.0046071600000000, 0.0009536900000000, -0.0017071000000000 ] - [ -0.0005869500000000, 0.0000673200000000, 0.0014304700000000 ] - [ 0.0040536400000000, 0.0020226300000000, -0.0014852500000000 ] - [ -0.0004751700000000, 0.0009558200000000, 0.0018733700000000 ] - [ 0.0031843900000000, -0.0003581700000000, 0.0025594900000000 ] - [ 0.0017008900000000, 0.0005588500000000, 0.0038484600000000 ] - [ 0.0032831300000000, -0.0001462600000000, 0.0033230500000000 ] - [ 0.0023491200000000, 0.0007678500000000, 0.0035783200000000 ] - [ -0.0013115300000000, 0.0005316300000000, -0.0041025300000000 ] - [ -0.0035414600000000, 0.0010028300000000, -0.0009733500000000 ] - [ -0.0015577800000000, 0.0009112300000000, -0.0041713000000000 ] - [ -0.0067096900000000, 0.0006990700000000, -0.0012956400000000 ] - [ -0.0035186900000000, -0.0003503800000000, -0.0024308100000000 ] - [ -0.0010292600000000, -0.0002681700000000, -0.0048222500000000 ] - [ -0.0027796200000000, 0.0001668900000000, -0.0027118000000000 ] - [ -0.0010708500000000, -0.0006009700000000, -0.0051920200000000 ] - [ -0.0003117300000000, -0.0058311800000000, 0.0003955800000000 ] - [ 0.0027286300000000, -0.0006160600000000, 0.0022402800000000 ] - [ 0.0027239900000000, 0.0040789500000000, -0.0020699500000000 ] - [ 0.0018995700000000, -0.0003605400000000, 0.0031360500000000 ] - [ 0.0079147100000000, -0.0046044400000000, 0.0011667000000000 ] - [ 0.0034356600000000, -0.0023025300000000, -0.0007390500000000 ] - [ 0.0037302000000000, -0.0009576800000000, 0.0002328100000000 ] - [ 0.0030551700000000, -0.0017905600000000, -0.0006564400000000 ] - [ -0.0005271400000000, -0.0285361700000000, 0.0335726400000000 ] - [ -0.0029283600000000, -0.0016715300000000, 0.0002337600000000 ] - [ -0.0036911000000000, -0.0013728100000000, 0.0026098600000000 ] - [ -0.0029449400000000, -0.0016046600000000, 0.0001864900000000 ] - [ -0.0024851300000000, 0.0012911000000000, -0.0004834100000000 ] - [ -0.0035350200000000, 0.0023200400000000, 0.0007614400000000 ] - [ -0.0007388700000000, 0.0025815900000000, -0.0011381500000000 ] - [ -0.0033624100000000, 0.0018870300000000, 0.0006053200000000 ] - [ 0.0056071700000000, 0.0058245400000000, -0.0058089700000000 ] - [ 0.0026232100000000, 0.0017699600000000, -0.0007892200000000 ] - [ 0.0025833200000000, 0.0014058100000000, -0.0015239000000000 ] - [ 0.0025901600000000, 0.0018490300000000, -0.0009722700000000 ]- atom: 41 displacement: [ 0.0062464646882355, 0.0000000000000000, -0.0078090766994970 ] forces: - [ 0.0025863000000000, 0.0008755600000000, 0.0012639400000000 ] - [ 0.0046601500000000, 0.0004175700000000, -0.0009347200000000 ] - [ 0.0044002900000000, 0.0006491700000000, 0.0036939900000000 ] - [ 0.0035838900000000, -0.0001135500000000, -0.0008129800000000 ] - [ -0.0043081600000000, -0.0006394100000000, 0.0014079100000000 ] - [ -0.0028996900000000, 0.0009895100000000, -0.0012091200000000 ] - [ 0.0001605700000000, 0.0275118300000000, -0.0174552000000000 ] - [ -0.0029141700000000, 0.0005218500000000, -0.0007437600000000 ] - [ -0.0018932600000000, -0.0006958500000000, -0.0012221500000000 ] - [ -0.0044670700000000, -0.0008453900000000, 0.0001972500000000 ] - [ -0.0014592900000000, 0.0003301200000000, -0.0011092700000000 ] - [ -0.0034932400000000, -0.0003001400000000, 0.0000744400000000 ] - [ 0.0037376100000000, -0.0007167700000000, -0.0006795300000000 ] - [ 0.0018945900000000, -0.0011669100000000, 0.0008700500000000 ] - [ 0.0037971500000000, 0.0011596500000000, -0.0015491500000000 ] - [ 0.0010422100000000, 0.0007946800000000, 0.0001690600000000 ] - [ -0.0001506200000000, 0.0007369800000000, 0.0017703300000000 ] - [ 0.0000311200000000, 0.0003414700000000, -0.0005327700000000 ] - [ 0.0136106800000000, 0.0056992500000000, 0.0088440600000000 ] - [ -0.0000180000000000, -0.0000046600000000, -0.0006604900000000 ] - [ 0.0010267300000000, -0.0007832600000000, -0.0010319800000000 ] - [ -0.0008019700000000, -0.0003068200000000, -0.0002748500000000 ] - [ 0.0014892500000000, 0.0005214600000000, -0.0004712500000000 ] - [ -0.0007146400000000, 0.0001368800000000, -0.0000428200000000 ] - [ 0.0325865500000000, 0.0040332200000000, -0.0241388200000000 ] - [ 0.0021332000000000, -0.0003061700000000, 0.0002057700000000 ] - [ 0.0016207900000000, 0.0022609500000000, 0.0025015600000000 ] - [ 0.0018635700000000, 0.0004377100000000, 0.0006830000000000 ] - [ -0.0074667800000000, -0.0037578900000000, 0.0018161700000000 ] - [ -0.0014901900000000, 0.0006914000000000, -0.0017567300000000 ] - [ -0.0033886400000000, 0.0009218500000000, 0.0002657400000000 ] - [ -0.0014103200000000, 0.0012832400000000, -0.0020565900000000 ] - [ 0.0002138100000000, -0.0009379800000000, -0.0024282900000000 ] - [ -0.0026685100000000, 0.0009808100000000, 0.0001976500000000 ] - [ -0.0005637100000000, -0.0010636600000000, -0.0018886700000000 ] - [ -0.0025821600000000, -0.0003710900000000, -0.0005334000000000 ] - [ 0.0047818200000000, 0.0017104700000000, -0.0001185300000000 ] - [ 0.0013369500000000, -0.0005464600000000, 0.0012536300000000 ] - [ 0.0042236600000000, -0.0006277600000000, -0.0014062000000000 ] - [ 0.0012420800000000, -0.0008256300000000, 0.0012311700000000 ] - [ -0.2175487800000000, -0.1703993500000000, 0.2281997700000000 ] - [ 0.0007360000000000, 0.0016053500000000, -0.0020029300000000 ] - [ -0.0005917000000000, 0.0012974100000000, 0.0006957100000000 ] - [ 0.0007114800000000, 0.0018105000000000, -0.0020784300000000 ] - [ 0.0009073900000000, 0.0006920600000000, 0.0040862500000000 ] - [ 0.0003330100000000, 0.0006683700000000, 0.0006969400000000 ] - [ -0.0013174500000000, 0.0022102200000000, 0.0030423400000000 ] - [ 0.0002324500000000, 0.0012704700000000, 0.0009783000000000 ] - [ 0.0019286900000000, -0.0021236400000000, -0.0032343500000000 ] - [ -0.0002416600000000, -0.0008401200000000, -0.0009300300000000 ] - [ 0.0026741500000000, -0.0022955600000000, -0.0037651800000000 ] - [ -0.0001344100000000, -0.0013948400000000, -0.0012058500000000 ] - [ 0.0028137700000000, 0.0021178400000000, -0.0031432300000000 ] - [ -0.0010041400000000, -0.0012167800000000, 0.0014701100000000 ] - [ 0.0001222700000000, -0.0014050900000000, 0.0005593100000000 ] - [ -0.0012635600000000, -0.0016856900000000, 0.0012344500000000 ] - [ 0.0017501400000000, -0.0016537900000000, -0.0026052600000000 ] - [ 0.0003948500000000, -0.0011568600000000, 0.0023865800000000 ] - [ 0.1829392800000000, 0.1031606700000000, -0.1611404600000000 ] - [ -0.0002106800000000, -0.0002823400000000, 0.0024966000000000 ] - [ 0.0015105200000000, -0.0008758500000000, -0.0040630900000000 ] - [ -0.0014844700000000, -0.0011962100000000, -0.0003094500000000 ] - [ -0.0055563500000000, 0.0070625000000000, -0.0163501600000000 ] - [ -0.0011124300000000, -0.0000151800000000, 0.0001280700000000 ] - [ -0.0017595400000000, 0.0016097500000000, 0.0010635000000000 ] - [ 0.0013785500000000, 0.0011201300000000, -0.0014719500000000 ] - [ -0.0059766500000000, -0.0017512400000000, 0.0026176200000000 ] - [ 0.0014748500000000, -0.0010011600000000, -0.0016796200000000 ] - [ -0.0035690000000000, 0.0002919900000000, 0.0043224500000000 ] - [ 0.0016105000000000, 0.0011895400000000, 0.0011916000000000 ] - [ -0.0030215300000000, -0.0007647400000000, 0.0040873400000000 ] - [ 0.0014977300000000, 0.0003009600000000, 0.0007491100000000 ] - [ 0.0011079800000000, 0.0014184400000000, 0.0042293500000000 ] - [ 0.0025740900000000, 0.0005020200000000, 0.0029417900000000 ] - [ 0.0009957600000000, 0.0012128100000000, 0.0034562400000000 ] - [ 0.0019231400000000, 0.0002899100000000, 0.0032101800000000 ] - [ -0.0029600700000000, 0.0005277500000000, -0.0026828900000000 ] - [ -0.0007212300000000, 0.0000663200000000, -0.0058192800000000 ] - [ -0.0027174600000000, 0.0001484000000000, -0.0026131400000000 ] - [ 0.0024322500000000, 0.0003412800000000, -0.0054786900000000 ] - [ -0.0007522200000000, -0.0006950200000000, -0.0043549000000000 ] - [ -0.0032437600000000, -0.0007884300000000, -0.0019682100000000 ] - [ -0.0014956800000000, -0.0012317600000000, -0.0040789600000000 ] - [ -0.0032050200000000, -0.0004566500000000, -0.0015946400000000 ] - [ 0.0045603000000000, 0.0047378200000000, 0.0063881100000000 ] - [ 0.0015520200000000, -0.0004427800000000, 0.0045416900000000 ] - [ 0.0015554000000000, -0.0051423500000000, 0.0088423200000000 ] - [ 0.0023797900000000, -0.0006988400000000, 0.0036494000000000 ] - [ -0.0018007500000000, 0.0008389000000000, -0.0023008400000000 ] - [ 0.0026406700000000, -0.0014420400000000, -0.0004276100000000 ] - [ 0.0023427300000000, -0.0027909400000000, -0.0013915300000000 ] - [ 0.0030217600000000, -0.0019557800000000, -0.0005101900000000 ] - [ -0.0057596000000000, 0.0256844000000000, -0.0332269800000000 ] - [ -0.0031461000000000, -0.0020726700000000, 0.0009312900000000 ] - [ -0.0023862300000000, -0.0023782100000000, -0.0014468700000000 ] - [ -0.0031305900000000, -0.0021412600000000, 0.0009790100000000 ] - [ -0.0035927300000000, 0.0024531000000000, 0.0016430000000000 ] - [ -0.0025394500000000, 0.0014252200000000, 0.0004043500000000 ] - [ -0.0053147800000000, 0.0011868200000000, 0.0022883100000000 ] - [ -0.0027109200000000, 0.0018571300000000, 0.0005610400000000 ] - [ 0.0004025000000000, -0.0020110500000000, 0.0046189100000000 ] - [ 0.0034497400000000, 0.0019737000000000, -0.0003747100000000 ] - [ 0.0034987700000000, 0.0023426800000000, 0.0003623600000000 ] - [ 0.0034838100000000, 0.0018955300000000, -0.0001924700000000 ]- atom: 57 displacement: [ 0.0099998262564098, 0.0000000000000000, 0.0000589477872122 ] forces: - [ -0.0069882100000000, -0.0046599100000000, -0.0102814100000000 ] - [ 0.0018252100000000, -0.0010687000000000, -0.0005290600000000 ] - [ 0.0038318800000000, 0.0009850800000000, -0.0005652900000000 ] - [ 0.0018771400000000, 0.0020403800000000, 0.0029045500000000 ] - [ 0.0944550800000000, -0.0997057700000000, 0.0460313600000000 ] - [ -0.0041096000000000, 0.0009224300000000, -0.0003883500000000 ] - [ -0.0011532800000000, 0.0028230000000000, -0.0036878700000000 ] - [ -0.0040528100000000, 0.0009849300000000, -0.0003307100000000 ] - [ -0.0025981500000000, 0.0009890600000000, 0.0023022600000000 ] - [ -0.0039613400000000, -0.0016780100000000, -0.0018134600000000 ] - [ -0.0046783700000000, 0.0001497000000000, 0.0016524000000000 ] - [ -0.0032442700000000, -0.0010348600000000, -0.0018722300000000 ] - [ 0.0025153100000000, -0.0020367500000000, 0.0022036000000000 ] - [ 0.0015747200000000, 0.0019632600000000, -0.0019891600000000 ] - [ 0.0025967800000000, -0.0003451500000000, 0.0013245900000000 ] - [ 0.0044633300000000, -0.0017806700000000, -0.0018128500000000 ] - [ 0.0795098900000000, 0.0364233800000000, 0.0408842000000000 ] - [ -0.0011569900000000, -0.0001769700000000, -0.0003614200000000 ] - [ 0.0023091200000000, 0.0004032800000000, 0.0007327600000000 ] - [ -0.0006924000000000, 0.0005177500000000, -0.0005680500000000 ] - [ -0.0004927800000000, -0.0008994300000000, 0.0017720000000000 ] - [ -0.0013485800000000, 0.0001261200000000, -0.0020598100000000 ] - [ -0.0005531600000000, 0.0002459900000000, 0.0019747900000000 ] - [ -0.0014358800000000, -0.0005305000000000, -0.0020795900000000 ] - [ 0.0044690100000000, 0.0029909800000000, 0.0021586300000000 ] - [ 0.0010334200000000, 0.0004997300000000, 0.0007974800000000 ] - [ 0.1343767800000000, -0.0850752900000000, -0.0958395800000000 ] - [ 0.0009208200000000, 0.0008305600000000, 0.0012386100000000 ] - [ 0.0006201400000000, -0.0004101500000000, -0.0021673000000000 ] - [ -0.0021999500000000, 0.0015524600000000, -0.0017813200000000 ] - [ 0.0042057500000000, 0.0154152500000000, -0.0169474000000000 ] - [ -0.0027611400000000, -0.0012068600000000, 0.0001677000000000 ] - [ -0.0031222400000000, 0.0001178500000000, 0.0002275200000000 ] - [ -0.0032911600000000, -0.0011676200000000, -0.0030107100000000 ] - [ -0.0041648100000000, 0.0002519900000000, 0.0007829800000000 ] - [ -0.0023006000000000, -0.0001008300000000, -0.0021687700000000 ] - [ -0.0000492100000000, -0.0008238200000000, 0.0042174100000000 ] - [ 0.0010714200000000, -0.0001972900000000, -0.0001212200000000 ] - [ -0.0000914900000000, -0.0017877900000000, 0.0025133400000000 ] - [ 0.0017270600000000, 0.0001473500000000, -0.0000048700000000 ] - [ 0.0017103100000000, 0.0028190200000000, -0.0018863400000000 ] - [ -0.0000722500000000, 0.0015522800000000, -0.0016006100000000 ] - [ 0.1789631600000000, 0.0893006200000000, -0.1035511000000000 ] - [ -0.0004428200000000, 0.0010556900000000, -0.0011199100000000 ] - [ 0.0009893200000000, 0.0000582400000000, -0.0000857200000000 ] - [ -0.0012373400000000, 0.0022468300000000, 0.0019459500000000 ] - [ -0.0124786500000000, 0.0082952800000000, -0.0017615700000000 ] - [ -0.0012853000000000, 0.0009385300000000, 0.0014232000000000 ] - [ -0.0017801700000000, -0.0000196400000000, 0.0020988600000000 ] - [ 0.0002926500000000, -0.0018151900000000, -0.0028620800000000 ] - [ -0.0010435800000000, 0.0010993400000000, 0.0019795300000000 ] - [ 0.0004492800000000, -0.0019765600000000, -0.0025873600000000 ] - [ -0.0009439800000000, -0.0012745900000000, 0.0025084600000000 ] - [ -0.0000248700000000, -0.0014565900000000, -0.0007658300000000 ] - [ -0.0028522100000000, -0.0050830900000000, 0.0063359200000000 ] - [ 0.0006059600000000, 0.0004189500000000, -0.0003814500000000 ] - [ -0.5351006699999999, 0.0729198400000000, 0.1018959400000000 ] - [ 0.0023682300000000, -0.0009640500000000, 0.0013170400000000 ] - [ -0.0007720100000000, -0.0032288900000000, 0.0016113200000000 ] - [ 0.0014610100000000, -0.0009666300000000, 0.0015158000000000 ] - [ 0.0490173900000000, -0.0192347700000000, 0.0556291100000000 ] - [ 0.0024491700000000, 0.0014675500000000, -0.0016494500000000 ] - [ -0.0045298800000000, 0.0006602700000000, -0.0000192000000000 ] - [ -0.0007136700000000, -0.0029952300000000, -0.0016606000000000 ] - [ 0.0044566300000000, 0.0023557300000000, -0.0059068900000000 ] - [ 0.0001576800000000, -0.0022252400000000, 0.0026098900000000 ] - [ 0.0007274100000000, -0.0008426500000000, -0.0044313500000000 ] - [ 0.0009346000000000, 0.0030288200000000, 0.0036502000000000 ] - [ 0.0022690400000000, -0.0007219300000000, -0.0040991500000000 ] - [ 0.0013224200000000, 0.0011213000000000, 0.0039705900000000 ] - [ 0.0047603800000000, 0.0007398000000000, -0.0032465400000000 ] - [ 0.0016035600000000, 0.0006788800000000, 0.0040448500000000 ] - [ 0.0028906400000000, 0.0004709200000000, 0.0010023000000000 ] - [ 0.0051784100000000, 0.0014996700000000, 0.0041517400000000 ] - [ 0.0038329200000000, 0.0001622500000000, 0.0018194600000000 ] - [ 0.0025290400000000, -0.0000099300000000, 0.0045259600000000 ] - [ -0.0011399200000000, 0.0009033500000000, -0.0041946400000000 ] - [ 0.0092262500000000, -0.0061804600000000, -0.0020610200000000 ] - [ -0.0007132000000000, 0.0005162000000000, -0.0040943000000000 ] - [ -0.0012242900000000, 0.0034120200000000, -0.0018865400000000 ] - [ -0.0030432400000000, 0.0021879300000000, 0.0002051000000000 ] - [ -0.0026443000000000, -0.0000911000000000, -0.0021360700000000 ] - [ -0.0023563800000000, -0.0030500800000000, -0.0007252400000000 ] - [ -0.0001595000000000, 0.0006863600000000, -0.0059157800000000 ] - [ -0.0021703700000000, -0.0098114100000000, 0.0131535600000000 ] - [ 0.0022580800000000, -0.0003416800000000, 0.0038325900000000 ] - [ -0.0062974100000000, -0.0125134000000000, -0.0010501500000000 ] - [ 0.0026393100000000, -0.0002811100000000, 0.0031928300000000 ] - [ 0.0045115600000000, 0.0019851200000000, -0.0011789800000000 ] - [ 0.0042100200000000, -0.0022652500000000, -0.0003266300000000 ] - [ 0.0134244700000000, -0.0112032400000000, -0.0031845400000000 ] - [ 0.0038732500000000, -0.0017901500000000, -0.0004035600000000 ] - [ -0.0068911800000000, -0.0007699000000000, -0.0001981700000000 ] - [ -0.0023548300000000, -0.0020044300000000, 0.0010874300000000 ] - [ -0.0064539200000000, 0.0098190700000000, -0.0172862800000000 ] - [ -0.0022888300000000, -0.0014440000000000, 0.0006098800000000 ] - [ -0.0003618800000000, 0.0031068600000000, -0.0040901400000000 ] - [ -0.0021986900000000, 0.0019180700000000, 0.0015772000000000 ] - [ -0.0030014700000000, -0.0000082000000000, -0.0015657300000000 ] - [ -0.0026192600000000, 0.0021071200000000, 0.0013632900000000 ] - [ 0.0019537300000000, 0.0014402200000000, -0.0017362500000000 ] - [ 0.0035797400000000, 0.0018169100000000, 0.0006196300000000 ] - [ 0.0032821000000000, 0.0052006900000000, -0.0035662400000000 ] - [ 0.0023319000000000, 0.0008854900000000, 0.0000320800000000 ]- atom: 57 displacement: [ -0.0099998262564098, 0.0000000000000000, -0.0000589477872122 ] forces: - [ 0.0132408800000000, 0.0056395300000000, 0.0107690800000000 ] - [ 0.0045213300000000, 0.0020710700000000, 0.0011070700000000 ] - [ 0.0025249300000000, 0.0000093400000000, 0.0011272400000000 ] - [ 0.0044806800000000, -0.0010253300000000, -0.0023177000000000 ] - [ -0.1007518200000000, 0.0979052800000000, -0.0452012800000000 ] - [ -0.0022536200000000, 0.0000718900000000, -0.0001687600000000 ] - [ -0.0051913400000000, -0.0017941200000000, 0.0031085400000000 ] - [ -0.0023067500000000, 0.0000117600000000, -0.0002285500000000 ] - [ -0.0037727700000000, -0.0019726400000000, -0.0028414800000000 ] - [ -0.0024046000000000, 0.0006799900000000, 0.0012532900000000 ] - [ -0.0016936500000000, -0.0011520500000000, -0.0022106500000000 ] - [ -0.0031214600000000, 0.0000374600000000, 0.0013155400000000 ] - [ 0.0038517200000000, 0.0010546500000000, -0.0016577400000000 ] - [ 0.0048114200000000, -0.0029436400000000, 0.0025277600000000 ] - [ 0.0037696200000000, -0.0006529900000000, -0.0007716300000000 ] - [ 0.0019133200000000, 0.0007666300000000, 0.0023573000000000 ] - [ -0.0829415900000000, -0.0384264500000000, -0.0446899600000000 ] - [ 0.0011557500000000, 0.0004872900000000, 0.0003646900000000 ] - [ -0.0023226500000000, -0.0000827800000000, -0.0007397700000000 ] - [ 0.0006948700000000, -0.0002016000000000, 0.0005764800000000 ] - [ 0.0005049900000000, 0.0005922400000000, -0.0017720100000000 ] - [ 0.0013472200000000, -0.0004381900000000, 0.0020567800000000 ] - [ 0.0005562800000000, -0.0005668600000000, -0.0019767300000000 ] - [ 0.0014319300000000, 0.0002103800000000, 0.0020672900000000 ] - [ -0.0009261600000000, -0.0021821700000000, -0.0001342200000000 ] - [ 0.0025236400000000, 0.0003300300000000, 0.0012343000000000 ] - [ -0.1321476600000000, 0.0894835100000000, 0.1019135200000000 ] - [ 0.0026404400000000, -0.0000077200000000, 0.0007900600000000 ] - [ -0.0041920600000000, 0.0012407700000000, 0.0001396200000000 ] - [ -0.0013615600000000, -0.0007303500000000, -0.0002356800000000 ] - [ -0.0077579000000000, -0.0145772900000000, 0.0149474600000000 ] - [ -0.0008042600000000, 0.0020228100000000, -0.0021868200000000 ] - [ -0.0004345000000000, -0.0009455200000000, -0.0022616800000000 ] - [ -0.0002827900000000, 0.0003358800000000, 0.0009572900000000 ] - [ 0.0006172100000000, -0.0010807000000000, -0.0028246300000000 ] - [ -0.0012640300000000, -0.0007223500000000, 0.0001342200000000 ] - [ 0.0036207700000000, -0.0000179100000000, -0.0021803600000000 ] - [ 0.0024948700000000, -0.0006254500000000, 0.0021483000000000 ] - [ 0.0036679000000000, 0.0009667900000000, -0.0004791800000000 ] - [ 0.0018396100000000, -0.0009729500000000, 0.0020348000000000 ] - [ -0.0009810400000000, -0.0001385000000000, -0.0009167300000000 ] - [ 0.0007934100000000, 0.0011251000000000, -0.0011945100000000 ] - [ -0.1725080200000000, -0.0811970800000000, 0.0944093200000000 ] - [ 0.0011623400000000, 0.0016196400000000, -0.0016734200000000 ] - [ -0.0017211200000000, 0.0026224500000000, 0.0028907400000000 ] - [ 0.0005049900000000, 0.0004457300000000, 0.0008650000000000 ] - [ 0.0117822700000000, -0.0056385200000000, 0.0045996400000000 ] - [ 0.0005569700000000, 0.0017395900000000, 0.0013796500000000 ] - [ 0.0025013200000000, -0.0026645700000000, -0.0049004300000000 ] - [ 0.0004277400000000, -0.0008655400000000, 0.0000579800000000 ] - [ 0.0017692400000000, -0.0037783000000000, -0.0047874800000000 ] - [ 0.0002709100000000, -0.0007012900000000, -0.0002115400000000 ] - [ 0.0002255500000000, -0.0014026000000000, 0.0002831300000000 ] - [ -0.0006817600000000, -0.0012181800000000, 0.0035482100000000 ] - [ 0.0021473700000000, 0.0024532700000000, -0.0035990800000000 ] - [ -0.0013183700000000, -0.0030861600000000, 0.0031678800000000 ] - [ 0.5352849300000000, -0.0779599500000000, -0.0939438700000000 ] - [ -0.0013412200000000, -0.0002923400000000, 0.0013005800000000 ] - [ 0.0018041200000000, 0.0019619400000000, 0.0010107000000000 ] - [ -0.0004354800000000, -0.0002953500000000, 0.0010971500000000 ] - [ -0.0502623800000000, 0.0177927200000000, -0.0587410100000000 ] - [ -0.0034653200000000, -0.0027231700000000, -0.0009822500000000 ] - [ 0.0035321000000000, -0.0019208300000000, -0.0026031200000000 ] - [ -0.0003065700000000, 0.0017195000000000, -0.0009826900000000 ] - [ -0.0055219700000000, -0.0011138600000000, 0.0033094100000000 ] - [ -0.0011801700000000, 0.0034673500000000, -0.0052167900000000 ] - [ -0.0017638100000000, 0.0021082900000000, 0.0018230300000000 ] - [ -0.0019665700000000, -0.0017536900000000, -0.0062127300000000 ] - [ -0.0012662400000000, 0.0019649000000000, 0.0067249100000000 ] - [ -0.0002958000000000, 0.0001361700000000, -0.0013455800000000 ] - [ -0.0037373100000000, 0.0005335300000000, 0.0058733500000000 ] - [ -0.0005798100000000, 0.0005760200000000, -0.0014144300000000 ] - [ 0.0013968700000000, 0.0005978800000000, 0.0057438400000000 ] - [ -0.0008969200000000, -0.0004406500000000, 0.0026302200000000 ] - [ 0.0004486200000000, 0.0008997400000000, 0.0049628300000000 ] - [ 0.0017454700000000, 0.0010743000000000, 0.0022583300000000 ] - [ -0.0031417000000000, 0.0001516300000000, -0.0025888900000000 ] - [ -0.0133699000000000, 0.0071352600000000, -0.0046943500000000 ] - [ -0.0035685700000000, 0.0005427200000000, -0.0026874900000000 ] - [ -0.0030524700000000, -0.0023332800000000, -0.0049095700000000 ] - [ -0.0012358400000000, -0.0032463200000000, -0.0069861500000000 ] - [ -0.0016227400000000, -0.0009746000000000, -0.0046514600000000 ] - [ -0.0019075500000000, 0.0020008400000000, -0.0060691900000000 ] - [ -0.0041018700000000, -0.0017317100000000, -0.0008728400000000 ] - [ 0.0064418600000000, 0.0087784400000000, -0.0063905200000000 ] - [ 0.0020229900000000, -0.0007182800000000, 0.0029534300000000 ] - [ 0.0105231800000000, 0.0113741900000000, 0.0078097300000000 ] - [ 0.0016362800000000, -0.0007774200000000, 0.0035959100000000 ] - [ 0.0015762200000000, -0.0057387300000000, -0.0000059700000000 ] - [ 0.0018769000000000, -0.0014886300000000, -0.0008414900000000 ] - [ -0.0074239400000000, 0.0075615600000000, 0.0020277100000000 ] - [ 0.0022049800000000, -0.0019500300000000, -0.0007637300000000 ] - [ 0.0007864500000000, -0.0029642000000000, 0.0013799400000000 ] - [ -0.0037212100000000, -0.0017410400000000, 0.0000766300000000 ] - [ 0.0004447400000000, -0.0135399200000000, 0.0183908800000000 ] - [ -0.0037861600000000, -0.0022998300000000, 0.0005529800000000 ] - [ -0.0057034100000000, 0.0006451500000000, 0.0052720800000000 ] - [ -0.0038700500000000, 0.0018268000000000, -0.0004067300000000 ] - [ -0.0030707700000000, 0.0037602400000000, 0.0027510500000000 ] - [ -0.0034524600000000, 0.0016362100000000, -0.0001968600000000 ] - [ 0.0041240700000000, 0.0023103100000000, 0.0005772100000000 ] - [ 0.0024885600000000, 0.0019229400000000, -0.0017809000000000 ] - [ 0.0027690400000000, -0.0014424600000000, 0.0023925100000000 ] - [ 0.0037308000000000, 0.0028543900000000, -0.0011959900000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0016890500000000, -0.0004455000000000, -0.0042366900000000 ] - [ 0.0043493100000000, 0.0031967500000000, 0.0023064500000000 ] - [ 0.0033197300000000, 0.0000436100000000, 0.0006732900000000 ] - [ 0.0020913900000000, -0.0019951500000000, -0.0018373600000000 ] - [ -0.0925491600000000, 0.2139407200000000, -0.0858816500000000 ] - [ -0.0031547900000000, 0.0008620700000000, -0.0003094200000000 ] - [ -0.0026561800000000, -0.0077033900000000, 0.0008912600000000 ] - [ -0.0026475100000000, -0.0001808600000000, 0.0000465000000000 ] - [ -0.0055975300000000, -0.0034662100000000, -0.0019892700000000 ] - [ -0.0033118800000000, -0.0010421000000000, -0.0002888400000000 ] - [ -0.0027295200000000, 0.0002835300000000, -0.0001211200000000 ] - [ -0.0027384900000000, 0.0004168500000000, 0.0001193700000000 ] - [ 0.0035061700000000, -0.0020606900000000, 0.0011750700000000 ] - [ 0.0076531900000000, -0.0060281800000000, 0.0034771700000000 ] - [ 0.0035608300000000, 0.0001477700000000, 0.0003320500000000 ] - [ -0.0001428900000000, 0.0014179700000000, -0.0021897700000000 ] - [ 0.0294340000000000, 0.0671680900000000, 0.0264444000000000 ] - [ 0.0005394000000000, 0.0009210100000000, 0.0003498600000000 ] - [ 0.0003947000000000, -0.0033218400000000, -0.0003797000000000 ] - [ -0.0000830600000000, -0.0006785300000000, 0.0003522100000000 ] - [ -0.0006069500000000, -0.0010378100000000, -0.0005994300000000 ] - [ 0.0012018800000000, -0.0011351800000000, 0.0010832200000000 ] - [ 0.0003879200000000, 0.0007951900000000, 0.0004499700000000 ] - [ -0.0004948300000000, 0.0009318000000000, -0.0003042300000000 ] - [ 0.0017620500000000, -0.0067188600000000, -0.0008065200000000 ] - [ 0.0021691100000000, -0.0001458100000000, 0.0009763400000000 ] - [ -0.0879024300000000, 0.1491094500000000, 0.1142204800000000 ] - [ 0.0017820900000000, 0.0009938300000000, 0.0013353200000000 ] - [ -0.0017288800000000, -0.0012048700000000, -0.0008262500000000 ] - [ -0.0021648000000000, -0.0022168300000000, 0.0008641100000000 ] - [ 0.0010402800000000, 0.0107372600000000, -0.0083935300000000 ] - [ -0.0012694800000000, 0.0023767000000000, -0.0019864300000000 ] - [ -0.0019108500000000, 0.0006900000000000, -0.0007063900000000 ] - [ -0.0015682900000000, 0.0025840900000000, -0.0000310000000000 ] - [ -0.0014253400000000, -0.0014517400000000, -0.0007907700000000 ] - [ -0.0006906800000000, -0.0034005700000000, -0.0020774600000000 ] - [ 0.0014700100000000, 0.0017457300000000, 0.0008525000000000 ] - [ 0.0022328000000000, 0.0004051500000000, 0.0008992600000000 ] - [ 0.0005111600000000, -0.0028167800000000, 0.0012726400000000 ] - [ 0.0015605700000000, -0.0014058300000000, 0.0016291300000000 ] - [ -0.0004855000000000, -0.0035731500000000, -0.0007378900000000 ] - [ 0.0002197500000000, 0.0006403600000000, -0.0008338100000000 ] - [ 0.0885595400000000, 0.1041291900000000, -0.0718520100000000 ] - [ 0.0006799100000000, 0.0018685400000000, -0.0015857100000000 ] - [ 0.0001185200000000, 0.0003956500000000, 0.0014532200000000 ] - [ -0.0002119200000000, -0.0001866900000000, 0.0007933800000000 ] - [ -0.0081342700000000, 0.0104651200000000, 0.0050194600000000 ] - [ -0.0005644200000000, 0.0028130000000000, 0.0020236600000000 ] - [ 0.0004952900000000, 0.0000609400000000, -0.0016994800000000 ] - [ 0.0001296000000000, -0.0005003500000000, -0.0008625700000000 ] - [ 0.0004441100000000, -0.0037464900000000, -0.0031173600000000 ] - [ 0.0007408500000000, -0.0019087000000000, -0.0015142200000000 ] - [ 0.0003486800000000, -0.0001295600000000, 0.0007132600000000 ] - [ 0.0002885800000000, 0.0011924000000000, 0.0012830000000000 ] - [ -0.0013639200000000, -0.0035951600000000, 0.0036297200000000 ] - [ -0.0009891200000000, -0.0041511300000000, 0.0029855300000000 ] - [ 0.0732116100000000, -0.5733770200000000, 0.0322345600000000 ] - [ 0.0001786800000000, -0.0014695200000000, 0.0010006500000000 ] - [ -0.0020949000000000, 0.0135414100000000, 0.0010747000000000 ] - [ 0.0001797800000000, 0.0004183000000000, 0.0008063000000000 ] - [ 0.0178956100000000, -0.0206563700000000, 0.0156069800000000 ] - [ -0.0026060900000000, -0.0046067800000000, -0.0021522700000000 ] - [ -0.0018144300000000, 0.0019487200000000, -0.0023790000000000 ] - [ 0.0018450700000000, 0.0035772000000000, -0.0011246500000000 ] - [ 0.0012235200000000, 0.0031409600000000, -0.0021041600000000 ] - [ -0.0033423900000000, 0.0069038200000000, -0.0038149200000000 ] - [ -0.0019796700000000, -0.0008367000000000, -0.0019979300000000 ] - [ 0.0018719000000000, -0.0067662300000000, 0.0007388300000000 ] - [ 0.0018496400000000, 0.0050637700000000, 0.0027723300000000 ] - [ 0.0000241700000000, 0.0019286800000000, 0.0005418800000000 ] - [ 0.0004136900000000, -0.0002809200000000, 0.0011522700000000 ] - [ 0.0004624000000000, -0.0008889100000000, 0.0011720900000000 ] - [ 0.0032670200000000, -0.0009895500000000, 0.0055444100000000 ] - [ 0.0028817200000000, 0.0007152700000000, 0.0032798200000000 ] - [ 0.0030830300000000, 0.0010181100000000, 0.0028278700000000 ] - [ 0.0023703300000000, 0.0005911700000000, 0.0028505600000000 ] - [ -0.0019821000000000, 0.0004646100000000, -0.0042224200000000 ] - [ -0.0208513400000000, 0.0035081600000000, -0.0014279200000000 ] - [ -0.0033082500000000, 0.0006684000000000, -0.0035121900000000 ] - [ 0.0010727700000000, 0.0037667800000000, -0.0023213500000000 ] - [ -0.0023937000000000, 0.0004270300000000, -0.0025316200000000 ] - [ -0.0004076900000000, -0.0012275500000000, -0.0064868900000000 ] - [ -0.0025436600000000, -0.0014159500000000, -0.0030628200000000 ] - [ -0.0030389700000000, -0.0016692100000000, -0.0008970700000000 ] - [ 0.0056673000000000, 0.0180856500000000, -0.0157342600000000 ] - [ 0.0015175400000000, -0.0004747000000000, 0.0036149200000000 ] - [ 0.0057122300000000, 0.0122835000000000, 0.0132954800000000 ] - [ 0.0020254700000000, -0.0005222400000000, 0.0029456900000000 ] - [ 0.0061924700000000, 0.0007648900000000, -0.0012154100000000 ] - [ 0.0017836600000000, -0.0009223900000000, -0.0006461700000000 ] - [ -0.0098604800000000, 0.0021988600000000, -0.0053686400000000 ] - [ 0.0035370500000000, -0.0025365400000000, -0.0005820600000000 ] - [ -0.0042814800000000, 0.0023074400000000, 0.0052396700000000 ] - [ -0.0030086800000000, -0.0012798500000000, 0.0000590400000000 ] - [ -0.0003670300000000, 0.0126181900000000, -0.0172920800000000 ] - [ -0.0034154500000000, -0.0024228500000000, 0.0006805600000000 ] - [ -0.0052152600000000, -0.0034228600000000, 0.0021580700000000 ] - [ -0.0030972700000000, 0.0014229800000000, 0.0002551700000000 ] - [ -0.0028076800000000, 0.0036506700000000, 0.0017979300000000 ] - [ -0.0033927900000000, 0.0024001400000000, 0.0006700900000000 ] - [ 0.0022987400000000, -0.0002108200000000, -0.0004399400000000 ] - [ 0.0021568100000000, 0.0009186700000000, -0.0010901300000000 ] - [ 0.0030735900000000, 0.0043768900000000, -0.0028250300000000 ] - [ 0.0038338400000000, 0.0031818600000000, -0.0007839200000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0079951500000000, 0.0014064400000000, 0.0047381500000000 ] - [ 0.0020156800000000, -0.0021840800000000, -0.0017331000000000 ] - [ 0.0030509700000000, 0.0009545300000000, -0.0001106400000000 ] - [ 0.0042639700000000, 0.0029903800000000, 0.0024004700000000 ] - [ 0.0933108600000000, -0.2233588100000000, 0.0919317200000000 ] - [ -0.0032096100000000, 0.0001336800000000, -0.0002473000000000 ] - [ -0.0037140400000000, 0.0086547800000000, -0.0014652000000000 ] - [ -0.0037124900000000, 0.0011744600000000, -0.0006034100000000 ] - [ -0.0007719200000000, 0.0024628700000000, 0.0014234000000000 ] - [ -0.0030509600000000, 0.0000436200000000, -0.0002706900000000 ] - [ -0.0036314000000000, -0.0012684200000000, -0.0004302200000000 ] - [ -0.0036235300000000, -0.0014097900000000, -0.0006762200000000 ] - [ 0.0028559400000000, 0.0010684700000000, -0.0006193700000000 ] - [ -0.0012652800000000, 0.0049941800000000, -0.0028935400000000 ] - [ 0.0027991800000000, -0.0011436700000000, 0.0002264600000000 ] - [ 0.0064919600000000, -0.0023987900000000, 0.0027337500000000 ] - [ -0.0303314400000000, -0.0669358200000000, -0.0272681700000000 ] - [ -0.0005372000000000, -0.0006061700000000, -0.0003476000000000 ] - [ -0.0003707600000000, 0.0036311200000000, 0.0004030300000000 ] - [ 0.0000847200000000, 0.0009929600000000, -0.0003488600000000 ] - [ 0.0006058200000000, 0.0007206700000000, 0.0006019200000000 ] - [ -0.0011987800000000, 0.0008166200000000, -0.0010802900000000 ] - [ -0.0003921900000000, -0.0011081900000000, -0.0004515500000000 ] - [ 0.0004911900000000, -0.0012434700000000, 0.0003015400000000 ] - [ 0.0018232300000000, 0.0075542200000000, 0.0028246900000000 ] - [ 0.0013905300000000, 0.0009730000000000, 0.0010558800000000 ] - [ 0.0872739700000000, -0.1457476900000000, -0.1070236500000000 ] - [ 0.0017792600000000, -0.0001656500000000, 0.0006965800000000 ] - [ -0.0018288900000000, 0.0020304300000000, -0.0011933200000000 ] - [ -0.0013939500000000, 0.0030350600000000, -0.0028884500000000 ] - [ -0.0046010200000000, -0.0098957200000000, 0.0063703200000000 ] - [ -0.0022897900000000, -0.0015446400000000, -0.0000471100000000 ] - [ -0.0016544600000000, -0.0015125600000000, -0.0013243700000000 ] - [ -0.0019838500000000, -0.0033974700000000, -0.0019930400000000 ] - [ -0.0021348000000000, 0.0006222300000000, -0.0012438300000000 ] - [ -0.0028707900000000, 0.0025633100000000, 0.0000408100000000 ] - [ 0.0020904300000000, -0.0025752800000000, 0.0011757700000000 ] - [ 0.0013292600000000, -0.0012299600000000, 0.0011310500000000 ] - [ 0.0030488800000000, 0.0019868400000000, 0.0007672600000000 ] - [ 0.0020014100000000, 0.0005772600000000, 0.0004026700000000 ] - [ 0.0012002200000000, 0.0062514100000000, -0.0020299400000000 ] - [ 0.0005005400000000, 0.0020350800000000, -0.0019603200000000 ] - [ -0.0846613800000000, -0.1007476400000000, 0.0668027400000000 ] - [ 0.0000406900000000, 0.0008091200000000, -0.0012091700000000 ] - [ -0.0008255300000000, 0.0022693100000000, 0.0013303100000000 ] - [ -0.0005098700000000, 0.0028600900000000, 0.0020030500000000 ] - [ 0.0074097500000000, -0.0077816500000000, -0.0022379900000000 ] - [ -0.0001589600000000, -0.0001298000000000, 0.0007771100000000 ] - [ 0.0002153200000000, -0.0027293300000000, -0.0010756300000000 ] - [ 0.0005911000000000, -0.0021736900000000, -0.0019311200000000 ] - [ 0.0002810200000000, 0.0010654000000000, 0.0003220900000000 ] - [ -0.0000187700000000, -0.0007709500000000, -0.0012830800000000 ] - [ -0.0010732500000000, -0.0025507200000000, 0.0020881700000000 ] - [ -0.0010049500000000, -0.0038610900000000, 0.0015131400000000 ] - [ 0.0006431700000000, 0.0009314200000000, -0.0008529400000000 ] - [ 0.0002632500000000, 0.0014682300000000, -0.0001895900000000 ] - [ -0.0774754900000000, 0.5795022300000000, -0.0383639200000000 ] - [ 0.0008464900000000, 0.0002104200000000, 0.0016186100000000 ] - [ 0.0030933500000000, -0.0147904200000000, 0.0015087100000000 ] - [ 0.0008448400000000, -0.0016741200000000, 0.0018103900000000 ] - [ -0.0189338300000000, 0.0192972300000000, -0.0182354200000000 ] - [ 0.0015748500000000, 0.0033374000000000, -0.0004752500000000 ] - [ 0.0007546700000000, -0.0031988000000000, -0.0002644000000000 ] - [ -0.0028672600000000, -0.0048285800000000, -0.0014996500000000 ] - [ -0.0022557400000000, -0.0018843900000000, -0.0005130800000000 ] - [ 0.0023206400000000, -0.0056337700000000, 0.0011976500000000 ] - [ 0.0009633900000000, 0.0020945400000000, -0.0006246000000000 ] - [ -0.0028862500000000, 0.0079858100000000, -0.0033525600000000 ] - [ -0.0008198500000000, -0.0037936200000000, -0.0001534700000000 ] - [ 0.0010000900000000, -0.0006669700000000, 0.0020789400000000 ] - [ 0.0006179200000000, 0.0015141200000000, 0.0014645900000000 ] - [ 0.0005633000000000, 0.0021420700000000, 0.0014499100000000 ] - [ 0.0010182000000000, 0.0020524400000000, 0.0012350300000000 ] - [ 0.0013967700000000, 0.0003461000000000, 0.0035071000000000 ] - [ 0.0011950900000000, 0.0000395200000000, 0.0039515200000000 ] - [ 0.0019038300000000, 0.0004681900000000, 0.0039352700000000 ] - [ -0.0022929900000000, 0.0005940600000000, -0.0025636100000000 ] - [ 0.0166010100000000, -0.0024153900000000, -0.0053450000000000 ] - [ -0.0009652200000000, 0.0003912100000000, -0.0032706000000000 ] - [ -0.0053201500000000, -0.0027060600000000, -0.0044692700000000 ] - [ -0.0018878000000000, -0.0014787400000000, -0.0042540500000000 ] - [ -0.0038808800000000, 0.0001600500000000, -0.0002670000000000 ] - [ -0.0017299200000000, 0.0003584200000000, -0.0037275800000000 ] - [ -0.0012387400000000, 0.0006084900000000, -0.0058704500000000 ] - [ -0.0013445800000000, -0.0191789400000000, 0.0226856200000000 ] - [ 0.0027610500000000, -0.0005850800000000, 0.0031711800000000 ] - [ -0.0014301100000000, -0.0133295500000000, -0.0063977300000000 ] - [ 0.0022521600000000, -0.0005376700000000, 0.0038405300000000 ] - [ -0.0001540300000000, -0.0045103100000000, 0.0000602300000000 ] - [ 0.0042866100000000, -0.0028200100000000, -0.0005226700000000 ] - [ 0.0159103000000000, -0.0059663100000000, 0.0042273000000000 ] - [ 0.0025405300000000, -0.0012114400000000, -0.0005840400000000 ] - [ -0.0017824700000000, -0.0060503200000000, -0.0041142100000000 ] - [ -0.0030668900000000, -0.0024644800000000, 0.0011050800000000 ] - [ -0.0056637100000000, -0.0163897500000000, 0.0182770700000000 ] - [ -0.0026595700000000, -0.0013236000000000, 0.0004847600000000 ] - [ -0.0008073500000000, 0.0072088600000000, -0.0010251800000000 ] - [ -0.0029787900000000, 0.0023226300000000, 0.0009097700000000 ] - [ -0.0032745500000000, 0.0001056900000000, -0.0006306800000000 ] - [ -0.0026821000000000, 0.0013455400000000, 0.0004953800000000 ] - [ 0.0037801700000000, 0.0039695400000000, -0.0007240600000000 ] - [ 0.0039132600000000, 0.0028247300000000, -0.0000763300000000 ] - [ 0.0029942100000000, -0.0006094000000000, 0.0016564500000000 ] - [ 0.0022379100000000, 0.0005623300000000, -0.0003786800000000 ]- atom: 57 displacement: [ -0.0062464646882355, 0.0000000000000000, 0.0078090766994970 ] forces: - [ 0.0013931700000000, -0.0002268000000000, 0.0000402400000000 ] - [ 0.0040221200000000, 0.0005528400000000, -0.0005137200000000 ] - [ 0.0019161800000000, 0.0010558600000000, 0.0017984200000000 ] - [ 0.0051362300000000, -0.0010369800000000, -0.0031281600000000 ] - [ -0.0316296200000000, -0.0078273000000000, 0.0432737700000000 ] - [ -0.0027412600000000, 0.0008394100000000, -0.0012051900000000 ] - [ -0.0057429700000000, -0.0030272700000000, 0.0051682200000000 ] - [ -0.0024980400000000, 0.0009382600000000, -0.0015772500000000 ] - [ -0.0017288900000000, -0.0004347300000000, -0.0019008500000000 ] - [ -0.0040227800000000, -0.0006557400000000, 0.0001984100000000 ] - [ -0.0006691500000000, -0.0007998800000000, -0.0023274500000000 ] - [ -0.0046551600000000, -0.0004149800000000, 0.0006385500000000 ] - [ 0.0043822500000000, 0.0007801600000000, -0.0018181300000000 ] - [ 0.0019492500000000, -0.0000895800000000, 0.0008265400000000 ] - [ 0.0043478100000000, -0.0003007100000000, -0.0013634400000000 ] - [ 0.0005403000000000, -0.0005785000000000, 0.0025088000000000 ] - [ -0.0174767200000000, 0.0036610800000000, 0.0341358600000000 ] - [ 0.0001953300000000, 0.0002825800000000, -0.0009852800000000 ] - [ -0.0007197500000000, 0.0004876400000000, 0.0020178400000000 ] - [ -0.0000897400000000, 0.0000137100000000, -0.0007868600000000 ] - [ 0.0021053600000000, 0.0003728900000000, -0.0011531800000000 ] - [ -0.0007678200000000, -0.0001185400000000, 0.0004149400000000 ] - [ 0.0018631500000000, -0.0006156200000000, -0.0014886900000000 ] - [ -0.0009359500000000, -0.0001511300000000, 0.0001542900000000 ] - [ 0.0004283000000000, 0.0005930900000000, 0.0024453800000000 ] - [ 0.0020934300000000, 0.0000816600000000, 0.0003171800000000 ] - [ -0.1619386700000000, 0.1453113200000000, 0.2082360000000000 ] - [ 0.0023581900000000, -0.0003731000000000, -0.0000238200000000 ] - [ -0.0040579100000000, 0.0001961000000000, 0.0005706300000000 ] - [ -0.0014591400000000, 0.0004655300000000, -0.0017516000000000 ] - [ -0.0097107900000000, -0.0025845200000000, -0.0011989600000000 ] - [ -0.0010504700000000, 0.0018218900000000, -0.0028268800000000 ] - [ 0.0004110200000000, -0.0010746200000000, -0.0023559400000000 ] - [ -0.0024814300000000, -0.0000472800000000, 0.0006244400000000 ] - [ 0.0014846400000000, -0.0018103700000000, -0.0029661000000000 ] - [ -0.0026690200000000, 0.0007393900000000, 0.0006192400000000 ] - [ 0.0052316800000000, -0.0002110300000000, -0.0020298100000000 ] - [ 0.0010473200000000, -0.0007060100000000, 0.0014301700000000 ] - [ 0.0054992900000000, 0.0016417700000000, -0.0009216100000000 ] - [ 0.0007932800000000, -0.0012629600000000, 0.0017293200000000 ] - [ -0.0012930200000000, -0.0000343500000000, 0.0021773500000000 ] - [ 0.0008353300000000, 0.0017019000000000, -0.0021914700000000 ] - [ -0.1851769300000000, -0.1048985100000000, 0.1583848500000000 ] - [ 0.0011261100000000, 0.0021215300000000, -0.0025495000000000 ] - [ -0.0021583400000000, 0.0026342500000000, 0.0043412000000000 ] - [ 0.0005686400000000, 0.0005775700000000, 0.0003654200000000 ] - [ -0.0042232700000000, 0.0073285400000000, 0.0093490500000000 ] - [ 0.0008169400000000, 0.0007696100000000, 0.0004192400000000 ] - [ 0.0037581200000000, -0.0024878900000000, -0.0049695400000000 ] - [ -0.0003936000000000, -0.0011295600000000, -0.0010051000000000 ] - [ 0.0028079800000000, -0.0036466700000000, -0.0050459900000000 ] - [ -0.0004681800000000, -0.0008355300000000, -0.0007093900000000 ] - [ 0.0010619900000000, -0.0004901200000000, -0.0008360400000000 ] - [ -0.0023534100000000, -0.0015472700000000, 0.0014906600000000 ] - [ 0.0028109300000000, 0.0029320600000000, -0.0043884800000000 ] - [ -0.0018323200000000, -0.0020232900000000, 0.0021790100000000 ] - [ 0.4126222000000000, -0.0315394000000000, -0.4835895900000000 ] - [ -0.0006486600000000, -0.0006588100000000, 0.0031470800000000 ] - [ 0.0015816900000000, 0.0008090700000000, -0.0037930800000000 ] - [ 0.0000746100000000, -0.0008155200000000, 0.0028609400000000 ] - [ 0.0131342700000000, -0.0023291400000000, -0.0035747400000000 ] - [ -0.0026271800000000, -0.0012713100000000, 0.0009987300000000 ] - [ 0.0030441500000000, -0.0006128900000000, -0.0051014200000000 ] - [ -0.0006661500000000, 0.0006847400000000, 0.0004918400000000 ] - [ -0.0072705000000000, -0.0010900500000000, 0.0040009800000000 ] - [ 0.0021436500000000, 0.0004276800000000, -0.0034264000000000 ] - [ -0.0037597100000000, 0.0010212800000000, 0.0027854200000000 ] - [ 0.0024474900000000, 0.0007473500000000, -0.0039623700000000 ] - [ -0.0048454400000000, 0.0003061700000000, 0.0063859000000000 ] - [ 0.0020900200000000, 0.0009214500000000, 0.0001552200000000 ] - [ -0.0057350200000000, 0.0007095400000000, 0.0062638300000000 ] - [ 0.0019673100000000, 0.0007076500000000, 0.0006709400000000 ] - [ -0.0002202800000000, 0.0014230700000000, 0.0043454600000000 ] - [ 0.0029035300000000, 0.0004092300000000, 0.0029008900000000 ] - [ -0.0005986800000000, 0.0009255100000000, 0.0050748000000000 ] - [ 0.0032230000000000, 0.0004912900000000, 0.0024171500000000 ] - [ -0.0030235600000000, -0.0000541100000000, -0.0027434100000000 ] - [ -0.0002101800000000, 0.0039075000000000, -0.0067414000000000 ] - [ -0.0042699100000000, 0.0005677900000000, -0.0024814600000000 ] - [ -0.0025292300000000, -0.0025481000000000, -0.0070712500000000 ] - [ -0.0013864100000000, -0.0003922700000000, -0.0033604200000000 ] - [ -0.0028479500000000, -0.0006971500000000, -0.0022422100000000 ] - [ 0.0000951700000000, -0.0018966900000000, -0.0036014100000000 ] - [ -0.0049089400000000, -0.0019872100000000, 0.0002170900000000 ] - [ 0.0045523100000000, -0.0050147300000000, 0.0066881900000000 ] - [ 0.0020216500000000, -0.0007168100000000, 0.0041895100000000 ] - [ 0.0111523400000000, 0.0179860600000000, 0.0118821000000000 ] - [ 0.0012683000000000, -0.0003712400000000, 0.0048469900000000 ] - [ 0.0034044200000000, -0.0026346700000000, -0.0033421600000000 ] - [ 0.0028598700000000, -0.0017907700000000, -0.0003076200000000 ] - [ -0.0132538700000000, 0.0049642000000000, -0.0067973100000000 ] - [ 0.0022971000000000, -0.0014225600000000, -0.0003440600000000 ] - [ -0.0028595600000000, 0.0006249000000000, -0.0007289000000000 ] - [ -0.0030931200000000, -0.0019879400000000, 0.0009669800000000 ] - [ -0.0065999300000000, -0.0213415600000000, 0.0258539600000000 ] - [ -0.0034080800000000, -0.0025134000000000, 0.0012249500000000 ] - [ -0.0090014800000000, -0.0012319300000000, 0.0051214600000000 ] - [ -0.0028221600000000, 0.0018580800000000, 0.0004634400000000 ] - [ -0.0032891600000000, 0.0035492900000000, 0.0025956300000000 ] - [ -0.0025270300000000, 0.0014059500000000, 0.0003238000000000 ] - [ 0.0029988300000000, 0.0020012900000000, 0.0021736600000000 ] - [ 0.0034657900000000, 0.0015134800000000, -0.0001734500000000 ] - [ 0.0026886100000000, -0.0021938600000000, 0.0029108300000000 ] - [ 0.0043259300000000, 0.0026896700000000, -0.0004117100000000 ]- atom: 57 displacement: [ 0.0062464646882355, 0.0000000000000000, -0.0078090766994970 ] forces: - [ 0.0049216700000000, 0.0011883900000000, 0.0004575900000000 ] - [ 0.0023337700000000, 0.0004346000000000, 0.0010667400000000 ] - [ 0.0044467100000000, -0.0000532200000000, -0.0012394800000000 ] - [ 0.0012259500000000, 0.0020536900000000, 0.0037106300000000 ] - [ 0.0244162400000000, 0.0107123900000000, -0.0449001600000000 ] - [ -0.0036212200000000, 0.0001535200000000, 0.0006484600000000 ] - [ -0.0005985300000000, 0.0040699600000000, -0.0057573800000000 ] - [ -0.0038638900000000, 0.0000594700000000, 0.0010185500000000 ] - [ -0.0046313600000000, -0.0005451400000000, 0.0013507300000000 ] - [ -0.0023408200000000, -0.0003391600000000, -0.0007571500000000 ] - [ -0.0057031300000000, -0.0002119200000000, 0.0017639500000000 ] - [ -0.0017065300000000, -0.0005840700000000, -0.0012005800000000 ] - [ 0.0019816000000000, -0.0017605300000000, 0.0023716000000000 ] - [ 0.0044081300000000, -0.0008973100000000, -0.0002724100000000 ] - [ 0.0020153500000000, -0.0007079000000000, 0.0019267200000000 ] - [ 0.0058402600000000, -0.0004242700000000, -0.0019444100000000 ] - [ 0.0182017000000000, -0.0028880500000000, -0.0333529600000000 ] - [ -0.0001985500000000, 0.0000264100000000, 0.0009853700000000 ] - [ 0.0007145300000000, -0.0001547400000000, -0.0020188000000000 ] - [ 0.0000923400000000, 0.0003059600000000, 0.0007888900000000 ] - [ -0.0020966300000000, -0.0006722400000000, 0.0011578500000000 ] - [ 0.0007636100000000, -0.0001922600000000, -0.0004193200000000 ] - [ -0.0018583900000000, 0.0002884400000000, 0.0014948000000000 ] - [ 0.0009342300000000, -0.0001694900000000, -0.0001555800000000 ] - [ 0.0031276900000000, 0.0002438000000000, -0.0004043300000000 ] - [ 0.0014657700000000, 0.0007479000000000, 0.0017146900000000 ] - [ 0.1572791100000000, -0.1333829800000000, -0.1959962300000000 ] - [ 0.0012038200000000, 0.0011963500000000, 0.0020535500000000 ] - [ 0.0004999100000000, 0.0006377900000000, -0.0026029800000000 ] - [ -0.0021011700000000, 0.0003722300000000, -0.0002835800000000 ] - [ 0.0061751600000000, 0.0034240700000000, -0.0008651700000000 ] - [ -0.0025160000000000, -0.0010094800000000, 0.0008035600000000 ] - [ -0.0039670800000000, 0.0002382900000000, 0.0003296700000000 ] - [ -0.0010768600000000, -0.0007845800000000, -0.0026599700000000 ] - [ -0.0050504500000000, 0.0009957400000000, 0.0009335800000000 ] - [ -0.0008973700000000, -0.0015565900000000, -0.0026482400000000 ] - [ -0.0016716900000000, -0.0006306000000000, 0.0040709100000000 ] - [ 0.0025125100000000, -0.0001239400000000, 0.0006004100000000 ] - [ -0.0019379300000000, -0.0024609400000000, 0.0029586900000000 ] - [ 0.0027711300000000, 0.0004425800000000, 0.0002973500000000 ] - [ 0.0020219700000000, 0.0027236500000000, -0.0049876200000000 ] - [ -0.0001134700000000, 0.0009789200000000, -0.0006069100000000 ] - [ 0.1975767200000000, 0.1166399700000000, -0.1696315400000000 ] - [ -0.0004083700000000, 0.0005507900000000, -0.0002425700000000 ] - [ 0.0014292800000000, 0.0000515300000000, -0.0015377300000000 ] - [ -0.0012928100000000, 0.0021106000000000, 0.0024373500000000 ] - [ 0.0034594000000000, -0.0046589400000000, -0.0065732500000000 ] - [ -0.0015400800000000, 0.0019015700000000, 0.0023752000000000 ] - [ -0.0030266000000000, -0.0002011500000000, 0.0021717100000000 ] - [ 0.0011154800000000, -0.0015508200000000, -0.0017947400000000 ] - [ -0.0020860800000000, 0.0009918600000000, 0.0022695500000000 ] - [ 0.0011881400000000, -0.0018402400000000, -0.0020877400000000 ] - [ -0.0017840200000000, -0.0021968800000000, 0.0036382000000000 ] - [ 0.0016263500000000, -0.0011364200000000, 0.0013061100000000 ] - [ -0.0035272500000000, -0.0055654800000000, 0.0071405700000000 ] - [ 0.0011121500000000, -0.0006437100000000, 0.0006091800000000 ] - [ -0.4148886800000000, 0.0074562700000000, 0.4848837300000000 ] - [ 0.0016771700000000, -0.0005936800000000, -0.0005284200000000 ] - [ -0.0005568300000000, -0.0020927600000000, 0.0064039400000000 ] - [ 0.0009505400000000, -0.0004470700000000, -0.0002427100000000 ] - [ -0.0141873800000000, 0.0010929400000000, 0.0010059900000000 ] - [ 0.0016155400000000, 0.0000305800000000, -0.0036189400000000 ] - [ -0.0040544900000000, -0.0006597000000000, 0.0024845800000000 ] - [ -0.0003697100000000, -0.0019662800000000, -0.0031189600000000 ] - [ 0.0062227700000000, 0.0023257500000000, -0.0066255800000000 ] - [ -0.0031576100000000, 0.0008049700000000, 0.0008197600000000 ] - [ 0.0027290500000000, 0.0002555700000000, -0.0054095400000000 ] - [ -0.0034734200000000, 0.0005247500000000, 0.0013402800000000 ] - [ 0.0058754800000000, 0.0009238700000000, -0.0037775800000000 ] - [ -0.0010643700000000, 0.0003309700000000, 0.0024702700000000 ] - [ 0.0067533000000000, 0.0005936100000000, -0.0036385000000000 ] - [ -0.0009396800000000, 0.0005539400000000, 0.0019531600000000 ] - [ 0.0045124500000000, -0.0003637400000000, 0.0024257300000000 ] - [ 0.0013806700000000, 0.0006532100000000, 0.0038833600000000 ] - [ 0.0048825000000000, 0.0001373500000000, 0.0017190600000000 ] - [ 0.0010494600000000, 0.0005671400000000, 0.0043715500000000 ] - [ -0.0012569500000000, 0.0011095700000000, -0.0040418900000000 ] - [ -0.0040580400000000, -0.0028494100000000, -0.0000109400000000 ] - [ 0.0000081600000000, 0.0004902500000000, -0.0043028800000000 ] - [ -0.0017584800000000, 0.0035964200000000, 0.0002709300000000 ] - [ -0.0028958600000000, -0.0006622600000000, -0.0034196900000000 ] - [ -0.0014318600000000, -0.0003665400000000, -0.0045224800000000 ] - [ -0.0043637100000000, 0.0008410400000000, -0.0031845700000000 ] - [ 0.0006475800000000, 0.0009393600000000, -0.0069922600000000 ] - [ -0.0002631900000000, 0.0038764700000000, 0.0001542700000000 ] - [ 0.0022579200000000, -0.0003439300000000, 0.0025966900000000 ] - [ -0.0069091500000000, -0.0190654300000000, -0.0051076800000000 ] - [ 0.0030086200000000, -0.0006867300000000, 0.0019411900000000 ] - [ 0.0026779800000000, -0.0011260100000000, 0.0021510400000000 ] - [ 0.0032186200000000, -0.0019586500000000, -0.0008592900000000 ] - [ 0.0193367800000000, -0.0086683600000000, 0.0056326600000000 ] - [ 0.0037763600000000, -0.0023176800000000, -0.0008209800000000 ] - [ -0.0032326600000000, -0.0043830000000000, 0.0019127500000000 ] - [ -0.0029830800000000, -0.0017608200000000, 0.0002001500000000 ] - [ 0.0005958700000000, 0.0178362100000000, -0.0248099600000000 ] - [ -0.0026622400000000, -0.0012272900000000, -0.0000610200000000 ] - [ 0.0028962300000000, 0.0049841100000000, -0.0039511900000000 ] - [ -0.0032528500000000, 0.0018898000000000, 0.0007047900000000 ] - [ -0.0028059000000000, 0.0001960600000000, -0.0014298500000000 ] - [ -0.0035458800000000, 0.0023368600000000, 0.0008419100000000 ] - [ 0.0030719700000000, 0.0017605300000000, -0.0033494000000000 ] - [ 0.0026139600000000, 0.0022346900000000, -0.0009874900000000 ] - [ 0.0033709000000000, 0.0059540200000000, -0.0041158800000000 ] - [ 0.0017377300000000, 0.0010456400000000, -0.0007514600000000 ]- atom: 73 displacement: [ 0.0099998262564098, 0.0000000000000000, 0.0000589477872122 ] forces: - [ 0.0026960500000000, 0.0005748100000000, 0.0004508000000000 ] - [ 0.0119606200000000, -0.0024558600000000, -0.0051629200000000 ] - [ 0.0025772300000000, -0.0001065500000000, 0.0003489800000000 ] - [ 0.0038852500000000, 0.0010729900000000, 0.0005757600000000 ] - [ -0.0021686200000000, -0.0007003200000000, 0.0008313700000000 ] - [ -0.0040485400000000, 0.0014012500000000, -0.0016562500000000 ] - [ -0.0032358700000000, -0.0001161200000000, 0.0005412400000000 ] - [ -0.0033814400000000, 0.0006299600000000, -0.0008420800000000 ] - [ 0.0060327400000000, -0.0064274200000000, -0.0142886200000000 ] - [ -0.0036803700000000, -0.0008056600000000, -0.0002357900000000 ] - [ -0.0007521500000000, 0.0013753300000000, -0.0002405000000000 ] - [ -0.0033938400000000, -0.0004441700000000, -0.0001160000000000 ] - [ 0.0035003600000000, -0.0005337200000000, -0.0000536900000000 ] - [ 0.0013134200000000, -0.0024559300000000, 0.0028857100000000 ] - [ 0.0028386100000000, 0.0002191800000000, -0.0006337000000000 ] - [ 0.0027948600000000, -0.0002780100000000, 0.0006086000000000 ] - [ -0.0003716600000000, 0.0004174700000000, 0.0005007800000000 ] - [ -0.0048466300000000, -0.0013438400000000, -0.0050088000000000 ] - [ -0.0002669500000000, 0.0000281100000000, 0.0005634400000000 ] - [ -0.0009073300000000, 0.0003996300000000, -0.0009790400000000 ] - [ 0.0022211100000000, 0.0001594900000000, 0.0013549000000000 ] - [ 0.0000350700000000, -0.0003069300000000, 0.0003272900000000 ] - [ -0.0000426000000000, 0.0010748600000000, -0.0026199600000000 ] - [ -0.0000860700000000, 0.0002988200000000, 0.0007534800000000 ] - [ 0.0013016200000000, 0.0010102200000000, 0.0022041800000000 ] - [ 0.0022012400000000, -0.0003409100000000, 0.0002115300000000 ] - [ 0.0014309100000000, 0.0004724100000000, 0.0018175900000000 ] - [ 0.0014702800000000, -0.0002165900000000, -0.0004414500000000 ] - [ -0.0036985000000000, -0.0008930700000000, -0.0006049200000000 ] - [ -0.0025637100000000, 0.0017517000000000, -0.0012697600000000 ] - [ -0.0022517800000000, 0.0006460900000000, -0.0009159700000000 ] - [ -0.0058602200000000, -0.0056190200000000, -0.0001021600000000 ] - [ -0.0012933400000000, -0.0008645500000000, -0.0018515700000000 ] - [ -0.0019785800000000, 0.0018419500000000, 0.0010244000000000 ] - [ -0.0015190000000000, -0.0004233200000000, -0.0011162500000000 ] - [ -0.0014236000000000, -0.0007411400000000, -0.0007895800000000 ] - [ 0.0060209400000000, 0.0002240900000000, 0.0001886600000000 ] - [ 0.0012361600000000, -0.0006790100000000, 0.0012601200000000 ] - [ 0.0037820100000000, 0.0008266000000000, 0.0002818700000000 ] - [ 0.0014192100000000, -0.0005798700000000, 0.0011246900000000 ] - [ -0.0000147500000000, 0.0007518500000000, -0.0003709200000000 ] - [ 0.0003427600000000, 0.0015478500000000, -0.0019689500000000 ] - [ -0.0003470200000000, 0.0012885400000000, -0.0005049400000000 ] - [ -0.0005971800000000, 0.0010107900000000, -0.0018870800000000 ] - [ -0.0009202600000000, 0.0015377700000000, 0.0019948200000000 ] - [ -0.0002838500000000, 0.0015126000000000, -0.0003374600000000 ] - [ -0.0007997100000000, 0.0015830200000000, 0.0017785900000000 ] - [ 0.0013710800000000, -0.0028318000000000, -0.0030931300000000 ] - [ 0.0029590900000000, -0.0020114200000000, -0.0024687100000000 ] - [ -0.0000440900000000, -0.0009294200000000, -0.0009732500000000 ] - [ 0.0004906900000000, -0.0001110700000000, -0.0006256500000000 ] - [ 0.0003522800000000, -0.0017517500000000, -0.0017166900000000 ] - [ 0.0000297300000000, -0.0004610300000000, -0.0000451400000000 ] - [ -0.0010652600000000, -0.0017166600000000, 0.0022453300000000 ] - [ 0.0000850300000000, -0.0011360300000000, 0.0009419900000000 ] - [ -0.0008280200000000, -0.0021392000000000, 0.0023879900000000 ] - [ 0.0012620200000000, 0.0005000400000000, -0.0011008600000000 ] - [ 0.0035486100000000, 0.0001189600000000, 0.0047141200000000 ] - [ 0.0022071400000000, 0.0003100900000000, -0.0008258600000000 ] - [ 0.0009035300000000, -0.0003995000000000, 0.0030076100000000 ] - [ 0.0004811900000000, -0.0007779400000000, -0.0016345900000000 ] - [ 0.0108118500000000, 0.0181986900000000, 0.0101743400000000 ] - [ 0.0009151000000000, 0.0005355500000000, -0.0028832200000000 ] - [ 0.0004090100000000, -0.0038450000000000, -0.0010961900000000 ] - [ -0.0013838900000000, 0.0003838400000000, -0.0010419400000000 ] - [ -0.0010206300000000, 0.0023675800000000, -0.0026144000000000 ] - [ -0.0007244400000000, 0.0002291000000000, 0.0013645600000000 ] - [ 0.0014568500000000, -0.0002589200000000, -0.0032719300000000 ] - [ -0.0036707000000000, -0.0026828700000000, 0.0010578900000000 ] - [ 0.0006282000000000, 0.0012513800000000, 0.0012572900000000 ] - [ -0.0079698800000000, -0.0030259200000000, 0.0061895000000000 ] - [ 0.0010185500000000, 0.0007446800000000, 0.0006077500000000 ] - [ -0.0427592000000000, 0.0027269300000000, 0.0516463300000000 ] - [ 0.0026172000000000, 0.0004844400000000, 0.0032809400000000 ] - [ 0.0012514900000000, 0.0001381800000000, 0.0030941400000000 ] - [ 0.0025640600000000, 0.0005047000000000, 0.0033810100000000 ] - [ -0.0019404600000000, 0.0005456300000000, -0.0030163000000000 ] - [ 0.0074102400000000, 0.0011366300000000, -0.0376208800000000 ] - [ -0.0020737000000000, 0.0003585000000000, -0.0030265600000000 ] - [ -0.0023826000000000, 0.0005340600000000, -0.0035080700000000 ] - [ -0.0014054100000000, -0.0007506500000000, -0.0034543300000000 ] - [ 0.0022904300000000, -0.0052258900000000, -0.0114792100000000 ] - [ -0.0020058500000000, -0.0006283500000000, -0.0030737000000000 ] - [ -0.0029740400000000, 0.0003024900000000, -0.0045362600000000 ] - [ 0.0032883800000000, -0.0005332400000000, 0.0015370300000000 ] - [ 0.0017541400000000, -0.0005831700000000, 0.0044480200000000 ] - [ 0.0023991000000000, -0.0005816900000000, 0.0027389200000000 ] - [ 0.0024950600000000, -0.0003860900000000, 0.0038919000000000 ] - [ 0.0032397200000000, -0.0021471400000000, -0.0009004700000000 ] - [ 0.0024449600000000, -0.0008697400000000, 0.0029165400000000 ] - [ 0.0031803900000000, -0.0020412300000000, -0.0007661900000000 ] - [ 0.0026641700000000, -0.0006722100000000, 0.0012895500000000 ] - [ 0.0008521800000000, 0.0011881900000000, 0.0001356300000000 ] - [ -0.0022289400000000, -0.0020650700000000, 0.0009451000000000 ] - [ -0.0026020700000000, -0.0027827000000000, 0.0004075700000000 ] - [ -0.0017616800000000, -0.0012027700000000, 0.0008017100000000 ] - [ -0.0035504500000000, 0.0024206700000000, 0.0003980500000000 ] - [ -0.0026213700000000, 0.0015096500000000, 0.0007099300000000 ] - [ -0.0033131300000000, 0.0015440100000000, 0.0002410700000000 ] - [ -0.0030519300000000, 0.0022322500000000, 0.0009449700000000 ] - [ 0.0058581800000000, 0.0010399300000000, 0.0028063700000000 ] - [ 0.0037331300000000, 0.0021428300000000, -0.0011458400000000 ] - [ 0.0029012300000000, 0.0018906800000000, -0.0002210100000000 ] - [ 0.0031768700000000, 0.0018834800000000, -0.0010531900000000 ]- atom: 73 displacement: [ -0.0099998262564098, 0.0000000000000000, -0.0000589477872122 ] forces: - [ 0.0036686900000000, 0.0004172600000000, 0.0001043500000000 ] - [ -0.0047638500000000, 0.0036073300000000, 0.0055186200000000 ] - [ 0.0037921200000000, 0.0011094900000000, 0.0002048300000000 ] - [ 0.0024855100000000, -0.0000753200000000, -0.0000144400000000 ] - [ -0.0042324300000000, 0.0017125100000000, -0.0013910600000000 ] - [ -0.0023235600000000, -0.0004014800000000, 0.0010925900000000 ] - [ -0.0031284500000000, 0.0011138400000000, -0.0010996500000000 ] - [ -0.0029847000000000, 0.0003658200000000, 0.0002833800000000 ] - [ -0.0125329800000000, 0.0052231600000000, 0.0135024800000000 ] - [ -0.0026786000000000, -0.0001896700000000, -0.0003209800000000 ] - [ -0.0056035300000000, -0.0023665900000000, -0.0003147600000000 ] - [ -0.0029696100000000, -0.0005493000000000, -0.0004398300000000 ] - [ 0.0028550300000000, -0.0004551600000000, 0.0006054700000000 ] - [ 0.0050478100000000, 0.0014017300000000, -0.0022486600000000 ] - [ 0.0035201800000000, -0.0012178800000000, 0.0011925000000000 ] - [ 0.0035687800000000, -0.0007184200000000, -0.0000484300000000 ] - [ 0.0003704300000000, -0.0001059600000000, -0.0005114900000000 ] - [ 0.0047999600000000, 0.0016381900000000, 0.0049656700000000 ] - [ 0.0002638200000000, 0.0002906500000000, -0.0005694800000000 ] - [ 0.0009049100000000, -0.0000828000000000, 0.0009768000000000 ] - [ -0.0022619600000000, -0.0004812700000000, -0.0013848900000000 ] - [ -0.0000236700000000, -0.0000108700000000, -0.0003152600000000 ] - [ 0.0000345600000000, -0.0013852600000000, 0.0026032100000000 ] - [ 0.0000876700000000, -0.0006133500000000, -0.0007492800000000 ] - [ 0.0022636700000000, -0.0001855300000000, -0.0001775400000000 ] - [ 0.0013652600000000, 0.0011645500000000, 0.0018175200000000 ] - [ 0.0021327000000000, 0.0003585700000000, 0.0002089400000000 ] - [ 0.0020929800000000, 0.0010356200000000, 0.0024590200000000 ] - [ 0.0001602900000000, 0.0017363800000000, -0.0014295300000000 ] - [ -0.0010041900000000, -0.0009153700000000, -0.0007568000000000 ] - [ -0.0013095100000000, 0.0001769900000000, -0.0011168800000000 ] - [ 0.0022560900000000, 0.0063897000000000, -0.0019223200000000 ] - [ -0.0022756700000000, 0.0000382900000000, -0.0001776700000000 ] - [ -0.0015778700000000, -0.0026606100000000, -0.0030488300000000 ] - [ -0.0020507800000000, -0.0004052000000000, -0.0009206400000000 ] - [ -0.0021315200000000, -0.0000930500000000, -0.0012378000000000 ] - [ -0.0024632400000000, -0.0010004600000000, 0.0017971700000000 ] - [ 0.0023253000000000, -0.0001475800000000, 0.0007711200000000 ] - [ -0.0002543100000000, -0.0016889100000000, 0.0017564300000000 ] - [ 0.0021458700000000, -0.0002450700000000, 0.0009056400000000 ] - [ 0.0007207500000000, 0.0019150500000000, -0.0024289200000000 ] - [ 0.0003764800000000, 0.0011307200000000, -0.0008301100000000 ] - [ 0.0010683900000000, 0.0013927100000000, -0.0023011200000000 ] - [ 0.0013078200000000, 0.0016610700000000, -0.0009112600000000 ] - [ 0.0002048900000000, 0.0011384600000000, 0.0007945800000000 ] - [ -0.0004251800000000, 0.0011562500000000, 0.0031246600000000 ] - [ 0.0000831400000000, 0.0010904100000000, 0.0010117100000000 ] - [ -0.0020586600000000, 0.0054673000000000, 0.0058392700000000 ] - [ -0.0022283000000000, -0.0006648500000000, -0.0003338000000000 ] - [ 0.0007618800000000, -0.0017426800000000, -0.0018174200000000 ] - [ 0.0002469100000000, -0.0026429800000000, -0.0022340700000000 ] - [ 0.0003718000000000, -0.0009294100000000, -0.0010817400000000 ] - [ -0.0007616000000000, -0.0022250400000000, 0.0028503800000000 ] - [ 0.0003433200000000, -0.0009621400000000, 0.0005579000000000 ] - [ -0.0008152200000000, -0.0015447200000000, 0.0018559700000000 ] - [ 0.0001028600000000, -0.0005574100000000, 0.0004270200000000 ] - [ -0.0002325700000000, -0.0017743600000000, 0.0037501700000000 ] - [ -0.0024962100000000, -0.0013643000000000, -0.0020641100000000 ] - [ -0.0011844900000000, -0.0015714500000000, 0.0034556000000000 ] - [ 0.0001266500000000, -0.0008595600000000, -0.0003825900000000 ] - [ -0.0015148100000000, -0.0004762400000000, -0.0009786500000000 ] - [ -0.0116648500000000, -0.0192325300000000, -0.0126807900000000 ] - [ -0.0019510000000000, -0.0018089700000000, 0.0002893100000000 ] - [ -0.0014340800000000, 0.0025608600000000, -0.0015285300000000 ] - [ 0.0003846500000000, 0.0008792900000000, -0.0015612200000000 ] - [ -0.0000289300000000, -0.0010690600000000, -0.0000247600000000 ] - [ -0.0002750500000000, 0.0010388700000000, -0.0039830800000000 ] - [ -0.0024784300000000, 0.0015117800000000, 0.0006409800000000 ] - [ 0.0048230200000000, 0.0041027800000000, 0.0016366700000000 ] - [ 0.0003871700000000, 0.0000102900000000, 0.0013553700000000 ] - [ 0.0089605400000000, 0.0042321000000000, -0.0035247000000000 ] - [ 0.0000092600000000, 0.0005124800000000, 0.0020077200000000 ] - [ 0.0461154300000000, -0.0016321900000000, -0.0445726700000000 ] - [ 0.0016595400000000, 0.0005754400000000, 0.0035066200000000 ] - [ 0.0030189000000000, 0.0009274000000000, 0.0036866200000000 ] - [ 0.0017114900000000, 0.0005537000000000, 0.0034069700000000 ] - [ -0.0023329100000000, 0.0005121000000000, -0.0037678500000000 ] - [ -0.0114998400000000, -0.0001032900000000, 0.0309698000000000 ] - [ -0.0021993100000000, 0.0007037500000000, -0.0037593200000000 ] - [ -0.0018930600000000, 0.0005264900000000, -0.0032798100000000 ] - [ -0.0028731000000000, -0.0003034300000000, -0.0033311100000000 ] - [ -0.0065450700000000, 0.0041011000000000, 0.0045840600000000 ] - [ -0.0022702700000000, -0.0004306500000000, -0.0037143600000000 ] - [ -0.0013103100000000, -0.0013506200000000, -0.0022616200000000 ] - [ 0.0010044000000000, -0.0005231200000000, 0.0052328200000000 ] - [ 0.0025249900000000, -0.0004792000000000, 0.0023383100000000 ] - [ 0.0018779400000000, -0.0004795600000000, 0.0040468900000000 ] - [ 0.0017833400000000, -0.0006705800000000, 0.0028971800000000 ] - [ 0.0028365000000000, -0.0015960000000000, -0.0002593400000000 ] - [ 0.0036035500000000, -0.0028601600000000, -0.0040559800000000 ] - [ 0.0028960600000000, -0.0017000200000000, -0.0003937900000000 ] - [ 0.0034081900000000, -0.0030615800000000, -0.0024384800000000 ] - [ -0.0070733100000000, -0.0050257900000000, 0.0010381000000000 ] - [ -0.0038402200000000, -0.0016811400000000, 0.0002207800000000 ] - [ -0.0034714100000000, -0.0009587600000000, 0.0007560300000000 ] - [ -0.0043027800000000, -0.0025349600000000, 0.0003633900000000 ] - [ -0.0025261200000000, 0.0013213700000000, 0.0007754800000000 ] - [ -0.0034502200000000, 0.0022309700000000, 0.0004570600000000 ] - [ -0.0027627000000000, 0.0022107200000000, 0.0009418900000000 ] - [ -0.0030264400000000, 0.0015167500000000, 0.0002219900000000 ] - [ 0.0002082500000000, 0.0027305400000000, -0.0040207900000000 ] - [ 0.0023446600000000, 0.0016015900000000, -0.0000254900000000 ] - [ 0.0031842800000000, 0.0018554200000000, -0.0009438500000000 ] - [ 0.0028982100000000, 0.0018640300000000, -0.0001194900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0032800500000000, 0.0004259400000000, 0.0001522500000000 ] - [ 0.0020694800000000, 0.0020720700000000, 0.0004427800000000 ] - [ 0.0032001500000000, 0.0004566300000000, 0.0002224600000000 ] - [ 0.0030491200000000, -0.0009251700000000, -0.0002664800000000 ] - [ -0.0044497100000000, 0.0010740300000000, -0.0006635300000000 ] - [ -0.0034714500000000, 0.0007883000000000, -0.0004598900000000 ] - [ -0.0030430500000000, 0.0004783400000000, -0.0003607400000000 ] - [ -0.0030391500000000, 0.0001535800000000, -0.0000318000000000 ] - [ -0.0082048300000000, -0.0001886400000000, 0.0056093500000000 ] - [ -0.0031126500000000, -0.0005611500000000, -0.0003151400000000 ] - [ -0.0060926100000000, -0.0050723800000000, -0.0000018600000000 ] - [ -0.0030193700000000, -0.0003570200000000, -0.0001956100000000 ] - [ 0.0024574200000000, 0.0000670600000000, -0.0003276300000000 ] - [ 0.0037976500000000, -0.0002308600000000, -0.0019275100000000 ] - [ 0.0039242900000000, -0.0012104700000000, 0.0012048200000000 ] - [ 0.0028629100000000, -0.0000535900000000, 0.0002295200000000 ] - [ -0.0000614600000000, 0.0003646600000000, -0.0002713700000000 ] - [ -0.0016593100000000, 0.0001938500000000, -0.0012595300000000 ] - [ 0.0001202300000000, 0.0000391000000000, -0.0001124000000000 ] - [ 0.0010352200000000, -0.0004381900000000, 0.0003627700000000 ] - [ -0.0045847700000000, -0.0012126900000000, -0.0041170900000000 ] - [ -0.0000804800000000, -0.0001764000000000, -0.0000691000000000 ] - [ 0.0016755800000000, -0.0031146200000000, 0.0059869400000000 ] - [ 0.0002106000000000, 0.0002348200000000, 0.0006678300000000 ] - [ 0.0018522900000000, 0.0002456700000000, 0.0007949300000000 ] - [ 0.0020928900000000, 0.0003981300000000, 0.0012790500000000 ] - [ 0.0019440200000000, 0.0006247400000000, 0.0008745600000000 ] - [ 0.0015796800000000, 0.0003073700000000, 0.0006507100000000 ] - [ -0.0018476400000000, 0.0002988600000000, -0.0010447200000000 ] - [ -0.0008586500000000, 0.0003481300000000, -0.0013822200000000 ] - [ -0.0016001400000000, 0.0005004700000000, -0.0011849600000000 ] - [ -0.0028956000000000, -0.0004566600000000, -0.0002224600000000 ] - [ -0.0018971500000000, 0.0002891800000000, 0.0001321500000000 ] - [ -0.0014283100000000, 0.0015578900000000, 0.0009546200000000 ] - [ -0.0021349000000000, -0.0010014600000000, -0.0019231900000000 ] - [ -0.0017898700000000, -0.0005647600000000, -0.0010363500000000 ] - [ -0.0011315400000000, -0.0011829800000000, 0.0035890700000000 ] - [ 0.0018365000000000, -0.0004250000000000, 0.0011339500000000 ] - [ -0.0016214100000000, -0.0052521100000000, 0.0011021000000000 ] - [ 0.0018129900000000, -0.0004061400000000, 0.0009676500000000 ] - [ 0.0008172000000000, 0.0019391200000000, -0.0021701000000000 ] - [ 0.0004706500000000, 0.0013071500000000, -0.0012723400000000 ] - [ 0.0005787400000000, 0.0019578000000000, -0.0021002300000000 ] - [ 0.0000433400000000, 0.0011736000000000, -0.0013458700000000 ] - [ -0.0003513600000000, 0.0013352700000000, 0.0014025200000000 ] - [ 0.0013301100000000, 0.0005819600000000, 0.0021557700000000 ] - [ -0.0001910300000000, 0.0011275700000000, 0.0010432600000000 ] - [ -0.0016947400000000, 0.0006328800000000, 0.0001194400000000 ] - [ -0.0030714000000000, -0.0006172200000000, 0.0026496100000000 ] - [ 0.0004159500000000, -0.0012376300000000, -0.0012413700000000 ] - [ 0.0018767900000000, -0.0071408200000000, -0.0061092300000000 ] - [ 0.0004542400000000, -0.0014811000000000, -0.0015425300000000 ] - [ 0.0005041000000000, -0.0013095500000000, 0.0023106300000000 ] - [ -0.0005143100000000, -0.0012365600000000, 0.0016061900000000 ] - [ -0.0014177600000000, -0.0019593000000000, 0.0014528500000000 ] - [ -0.0003258500000000, -0.0012014400000000, 0.0013384500000000 ] - [ 0.0004401600000000, -0.0021572900000000, 0.0024037300000000 ] - [ 0.0014766000000000, -0.0004469700000000, 0.0019220100000000 ] - [ 0.0001393200000000, -0.0001366000000000, 0.0015216700000000 ] - [ -0.0000237600000000, -0.0005641400000000, 0.0008323700000000 ] - [ -0.0008938600000000, -0.0006946100000000, -0.0008662700000000 ] - [ 0.0061551100000000, 0.0022770500000000, -0.0003543700000000 ] - [ -0.0004993300000000, -0.0004897200000000, -0.0013491200000000 ] - [ -0.0033772400000000, 0.0026031000000000, 0.0003063800000000 ] - [ 0.0021945400000000, 0.0015841300000000, 0.0010228300000000 ] - [ -0.0000838900000000, -0.0000471200000000, -0.0011732300000000 ] - [ -0.0030248900000000, -0.0002619000000000, -0.0050794800000000 ] - [ 0.0007008800000000, -0.0005131200000000, -0.0022095500000000 ] - [ 0.0097726100000000, 0.0192763300000000, 0.0143214000000000 ] - [ 0.0003197900000000, 0.0006857700000000, 0.0013966100000000 ] - [ 0.0125766900000000, 0.0134851400000000, -0.0128582000000000 ] - [ 0.0002670700000000, 0.0006350200000000, 0.0009119700000000 ] - [ 0.0042849800000000, -0.0156087800000000, -0.0066391300000000 ] - [ 0.0020926800000000, 0.0006154200000000, 0.0033832300000000 ] - [ 0.0017424600000000, 0.0039486800000000, 0.0036537500000000 ] - [ 0.0021132700000000, 0.0004545000000000, 0.0033789900000000 ] - [ -0.0021557100000000, 0.0000202800000000, -0.0034140800000000 ] - [ -0.0026829800000000, -0.0010684900000000, -0.0013062800000000 ] - [ -0.0019638600000000, 0.0010803100000000, -0.0035990900000000 ] - [ -0.0021453000000000, 0.0003277200000000, -0.0031309800000000 ] - [ -0.0023632100000000, -0.0005373600000000, -0.0033598700000000 ] - [ -0.0068118000000000, -0.0040458600000000, -0.0041208300000000 ] - [ -0.0022390000000000, -0.0005211300000000, -0.0033236600000000 ] - [ -0.0013049100000000, 0.0006583800000000, -0.0034912600000000 ] - [ 0.0021453600000000, -0.0000939500000000, 0.0036476400000000 ] - [ 0.0021901800000000, -0.0008709400000000, 0.0033614600000000 ] - [ 0.0021893800000000, -0.0006862200000000, 0.0033284500000000 ] - [ 0.0019960500000000, -0.0001632500000000, 0.0033369500000000 ] - [ 0.0030765900000000, -0.0019085500000000, -0.0005153600000000 ] - [ 0.0020900400000000, -0.0028736500000000, -0.0024552600000000 ] - [ 0.0030303700000000, -0.0016420900000000, -0.0004995300000000 ] - [ 0.0029429900000000, -0.0008560700000000, 0.0006758400000000 ] - [ -0.0012557900000000, -0.0018881500000000, 0.0011003400000000 ] - [ -0.0031516700000000, -0.0020617700000000, 0.0005186700000000 ] - [ -0.0042910600000000, -0.0010012500000000, 0.0011608900000000 ] - [ -0.0027405800000000, -0.0015980200000000, 0.0005338700000000 ] - [ -0.0028452400000000, -0.0000283600000000, -0.0000925800000000 ] - [ -0.0033635900000000, 0.0017316500000000, 0.0003941000000000 ] - [ -0.0029379300000000, 0.0032908400000000, 0.0019601400000000 ] - [ -0.0030870700000000, 0.0020887300000000, 0.0006416000000000 ] - [ -0.0004266800000000, -0.0006530600000000, -0.0013247100000000 ] - [ 0.0028469900000000, 0.0017695400000000, -0.0007631200000000 ] - [ 0.0041663100000000, 0.0029634300000000, -0.0007142000000000 ] - [ 0.0030172600000000, 0.0019621800000000, -0.0005557100000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0030858300000000, 0.0005709300000000, 0.0004045800000000 ] - [ 0.0043210100000000, -0.0010415900000000, 0.0001417600000000 ] - [ 0.0031653900000000, 0.0005397200000000, 0.0003343500000000 ] - [ 0.0033070000000000, 0.0019221600000000, 0.0008270800000000 ] - [ -0.0019137400000000, -0.0000674500000000, 0.0000974000000000 ] - [ -0.0028904300000000, 0.0002071700000000, -0.0000945300000000 ] - [ -0.0033174100000000, 0.0005160500000000, -0.0001983600000000 ] - [ -0.0033256400000000, 0.0008407000000000, -0.0005247300000000 ] - [ 0.0019049900000000, -0.0010125500000000, -0.0065257400000000 ] - [ -0.0032497000000000, -0.0004348700000000, -0.0002416800000000 ] - [ -0.0002885800000000, 0.0040501100000000, -0.0005450100000000 ] - [ -0.0033430600000000, -0.0006368200000000, -0.0003617500000000 ] - [ 0.0039052800000000, -0.0010629300000000, 0.0008864500000000 ] - [ 0.0025595100000000, -0.0008044200000000, 0.0025366500000000 ] - [ 0.0024441200000000, 0.0002115400000000, -0.0006401300000000 ] - [ 0.0035011200000000, -0.0009382400000000, 0.0003219700000000 ] - [ 0.0000631200000000, -0.0000467900000000, 0.0002702700000000 ] - [ 0.0016702200000000, 0.0001326500000000, 0.0012790100000000 ] - [ -0.0001188100000000, 0.0002756200000000, 0.0001106200000000 ] - [ -0.0010468800000000, 0.0007562400000000, -0.0003642600000000 ] - [ 0.0045742500000000, 0.0008928700000000, 0.0041155700000000 ] - [ 0.0000878700000000, -0.0001421500000000, 0.0000743600000000 ] - [ -0.0016645500000000, 0.0027812700000000, -0.0059495800000000 ] - [ -0.0002110100000000, -0.0005512400000000, -0.0006700300000000 ] - [ 0.0017132200000000, 0.0005744100000000, 0.0012282100000000 ] - [ 0.0014730700000000, 0.0004226400000000, 0.0007482300000000 ] - [ 0.0016228100000000, 0.0002015700000000, 0.0011524700000000 ] - [ 0.0019828600000000, 0.0005227100000000, 0.0013816300000000 ] - [ -0.0017164100000000, 0.0005239900000000, -0.0009835100000000 ] - [ -0.0027136600000000, 0.0004677400000000, -0.0006359900000000 ] - [ -0.0019607200000000, 0.0003274400000000, -0.0008452700000000 ] - [ -0.0006601100000000, 0.0013149400000000, -0.0018033900000000 ] - [ -0.0016680500000000, -0.0011083600000000, -0.0021523700000000 ] - [ -0.0021372500000000, -0.0023835100000000, -0.0029910600000000 ] - [ -0.0014327700000000, 0.0001755600000000, -0.0001057200000000 ] - [ -0.0017682400000000, -0.0002712900000000, -0.0009981500000000 ] - [ 0.0045973500000000, 0.0005156600000000, -0.0017251000000000 ] - [ 0.0017286700000000, -0.0003987200000000, 0.0008951000000000 ] - [ 0.0051752200000000, 0.0044101300000000, 0.0009527300000000 ] - [ 0.0017537700000000, -0.0004189400000000, 0.0010613400000000 ] - [ -0.0000986900000000, 0.0007334100000000, -0.0006281700000000 ] - [ 0.0002476300000000, 0.0013685200000000, -0.0015235900000000 ] - [ 0.0001462200000000, 0.0007299800000000, -0.0007050800000000 ] - [ 0.0006788100000000, 0.0015061400000000, -0.0014497800000000 ] - [ -0.0003677800000000, 0.0013428600000000, 0.0013946100000000 ] - [ -0.0020643500000000, 0.0020897600000000, 0.0006407300000000 ] - [ -0.0005271700000000, 0.0015491800000000, 0.0017513100000000 ] - [ 0.0009496400000000, 0.0020735800000000, 0.0026924200000000 ] - [ 0.0037635400000000, -0.0020515600000000, -0.0054162400000000 ] - [ 0.0003030800000000, -0.0014371100000000, -0.0015540300000000 ] - [ -0.0011548700000000, 0.0044124800000000, 0.0032741700000000 ] - [ 0.0002690400000000, -0.0012001900000000, -0.0012570300000000 ] - [ -0.0012173900000000, -0.0013662600000000, 0.0004923100000000 ] - [ -0.0002031500000000, -0.0014367200000000, 0.0011884700000000 ] - [ 0.0006938400000000, -0.0007234600000000, 0.0013503800000000 ] - [ -0.0003949200000000, -0.0014897300000000, 0.0014677800000000 ] - [ 0.0005800200000000, 0.0008848200000000, 0.0002270800000000 ] - [ -0.0004565100000000, -0.0008161000000000, 0.0006884000000000 ] - [ 0.0008792000000000, -0.0011153900000000, 0.0011042300000000 ] - [ 0.0010548200000000, -0.0006872200000000, 0.0017920700000000 ] - [ -0.0001365300000000, -0.0005649600000000, -0.0017507300000000 ] - [ -0.0071491000000000, -0.0036461700000000, -0.0023427500000000 ] - [ -0.0005262900000000, -0.0007668400000000, -0.0012714400000000 ] - [ 0.0023874000000000, -0.0038702100000000, -0.0029517400000000 ] - [ -0.0032124000000000, -0.0003213000000000, -0.0036477200000000 ] - [ -0.0009658000000000, 0.0013406000000000, -0.0014555700000000 ] - [ 0.0019817600000000, 0.0015120400000000, 0.0024311400000000 ] - [ -0.0017281200000000, 0.0017645900000000, -0.0004048400000000 ] - [ -0.0086626000000000, -0.0179887900000000, -0.0118129500000000 ] - [ 0.0006977700000000, 0.0005756500000000, 0.0012212700000000 ] - [ -0.0114779300000000, -0.0121282400000000, 0.0153493200000000 ] - [ 0.0007586800000000, 0.0006196100000000, 0.0017092000000000 ] - [ -0.0002084800000000, 0.0167626900000000, 0.0145021000000000 ] - [ 0.0021834800000000, 0.0004443700000000, 0.0034031700000000 ] - [ 0.0025347100000000, -0.0028844700000000, 0.0031400500000000 ] - [ 0.0021621400000000, 0.0006051500000000, 0.0034081000000000 ] - [ -0.0021223000000000, 0.0010378400000000, -0.0033748900000000 ] - [ -0.0014160200000000, 0.0020622700000000, -0.0059072900000000 ] - [ -0.0023114600000000, -0.0000189900000000, -0.0031913200000000 ] - [ -0.0021346300000000, 0.0007346700000000, -0.0036453500000000 ] - [ -0.0019155600000000, -0.0005216900000000, -0.0034277300000000 ] - [ 0.0025063900000000, 0.0030086300000000, -0.0026444900000000 ] - [ -0.0020398100000000, -0.0005362300000000, -0.0034627500000000 ] - [ -0.0029590600000000, -0.0017192200000000, -0.0032980100000000 ] - [ 0.0021381400000000, -0.0009677800000000, 0.0031458500000000 ] - [ 0.0020857400000000, -0.0001877600000000, 0.0034246800000000 ] - [ 0.0020864300000000, -0.0003728600000000, 0.0034594700000000 ] - [ 0.0022797600000000, -0.0008957600000000, 0.0034485300000000 ] - [ 0.0029991400000000, -0.0018366200000000, -0.0006496200000000 ] - [ 0.0039813500000000, -0.0008473300000000, 0.0013034100000000 ] - [ 0.0030442400000000, -0.0021007200000000, -0.0006652600000000 ] - [ 0.0031360300000000, -0.0028859600000000, -0.0018329600000000 ] - [ -0.0048418100000000, -0.0018509700000000, 0.0000655900000000 ] - [ -0.0029238600000000, -0.0016804600000000, 0.0006446000000000 ] - [ -0.0017954100000000, -0.0027403200000000, 0.0000070900000000 ] - [ -0.0033373200000000, -0.0021485300000000, 0.0006300300000000 ] - [ -0.0032272900000000, 0.0037612600000000, 0.0012526100000000 ] - [ -0.0027100100000000, 0.0020089400000000, 0.0007688800000000 ] - [ -0.0031355400000000, 0.0004595900000000, -0.0007885700000000 ] - [ -0.0029906600000000, 0.0016605400000000, 0.0005258100000000 ] - [ 0.0064844700000000, 0.0043810400000000, 0.0001608800000000 ] - [ 0.0032255500000000, 0.0019726700000000, -0.0004020100000000 ] - [ 0.0019047200000000, 0.0007831800000000, -0.0004551200000000 ] - [ 0.0030594000000000, 0.0017859400000000, -0.0006121500000000 ]- atom: 73 displacement: [ -0.0062464646882355, 0.0000000000000000, 0.0078090766994970 ] forces: - [ 0.0036061000000000, 0.0001451700000000, -0.0001459300000000 ] - [ -0.0066401100000000, 0.0023682300000000, 0.0061610400000000 ] - [ 0.0036205400000000, 0.0008502100000000, 0.0000184600000000 ] - [ 0.0029656700000000, 0.0006575800000000, 0.0010376100000000 ] - [ -0.0008864800000000, 0.0003572500000000, -0.0014822000000000 ] - [ -0.0030365400000000, 0.0000007500000000, 0.0005966200000000 ] - [ -0.0028760500000000, 0.0010051400000000, -0.0010074200000000 ] - [ -0.0034944500000000, 0.0007269700000000, -0.0000257600000000 ] - [ -0.0196826200000000, 0.0143894200000000, 0.0384066700000000 ] - [ -0.0029762900000000, -0.0005056300000000, -0.0007979000000000 ] - [ -0.0029924700000000, 0.0004898900000000, 0.0002143100000000 ] - [ -0.0032319500000000, -0.0009933600000000, -0.0009411700000000 ] - [ 0.0019195300000000, 0.0000945000000000, -0.0001963500000000 ] - [ 0.0056288000000000, 0.0042267800000000, -0.0059842400000000 ] - [ 0.0027216600000000, -0.0007071000000000, 0.0004827300000000 ] - [ 0.0042036800000000, -0.0013705700000000, 0.0000857100000000 ] - [ 0.0010365800000000, -0.0000928400000000, 0.0002020300000000 ] - [ 0.0029723900000000, 0.0012610400000000, 0.0035590100000000 ] - [ 0.0006567800000000, 0.0005021800000000, -0.0003488800000000 ] - [ 0.0000684600000000, 0.0001567900000000, 0.0008722400000000 ] - [ -0.0050647600000000, -0.0016859800000000, -0.0041992500000000 ] - [ -0.0006819700000000, 0.0002717600000000, -0.0010968900000000 ] - [ -0.0012508700000000, -0.0000583200000000, -0.0006599000000000 ] - [ -0.0001044000000000, -0.0008783400000000, -0.0014790500000000 ] - [ 0.0027719800000000, -0.0000392300000000, -0.0001644300000000 ] - [ 0.0007145100000000, 0.0013555500000000, 0.0016262500000000 ] - [ 0.0030212600000000, -0.0004161000000000, 0.0000343500000000 ] - [ 0.0015813300000000, 0.0007407400000000, 0.0019322100000000 ] - [ -0.0002187000000000, 0.0016218800000000, -0.0014553000000000 ] - [ -0.0013218900000000, -0.0007036000000000, 0.0000158600000000 ] - [ -0.0014918500000000, 0.0001049000000000, -0.0010637900000000 ] - [ 0.0005260500000000, 0.0039911300000000, -0.0008976400000000 ] - [ -0.0024969100000000, -0.0003151400000000, -0.0009983800000000 ] - [ -0.0018760400000000, -0.0039314400000000, -0.0042422900000000 ] - [ -0.0023925100000000, -0.0009274400000000, -0.0019237000000000 ] - [ -0.0022694400000000, 0.0007053800000000, -0.0014390300000000 ] - [ 0.0011702300000000, -0.0044168000000000, 0.0059121600000000 ] - [ 0.0023166000000000, -0.0000192800000000, 0.0003804300000000 ] - [ -0.0028326900000000, -0.0053664200000000, 0.0028960300000000 ] - [ 0.0020576600000000, -0.0000654400000000, 0.0004848000000000 ] - [ 0.0017435100000000, 0.0022990700000000, -0.0019579500000000 ] - [ 0.0000569200000000, 0.0011177300000000, -0.0008397200000000 ] - [ 0.0016183000000000, 0.0003894900000000, -0.0013820100000000 ] - [ 0.0007508200000000, 0.0015382400000000, -0.0010714300000000 ] - [ 0.0002635500000000, 0.0009011200000000, 0.0005271000000000 ] - [ -0.0017679600000000, 0.0022719000000000, 0.0038180800000000 ] - [ 0.0002475100000000, 0.0007288300000000, 0.0006407000000000 ] - [ -0.0028350500000000, 0.0038052800000000, 0.0051529800000000 ] - [ -0.0001346700000000, -0.0001321700000000, -0.0028451200000000 ] - [ 0.0008660000000000, -0.0022718300000000, -0.0026098700000000 ] - [ 0.0014650600000000, -0.0070491200000000, -0.0064379400000000 ] - [ 0.0002633100000000, -0.0010566400000000, -0.0015408800000000 ] - [ -0.0015627500000000, -0.0024709000000000, 0.0025086100000000 ] - [ 0.0008555300000000, -0.0010209600000000, 0.0000640500000000 ] - [ -0.0016312300000000, -0.0018178200000000, 0.0015791500000000 ] - [ 0.0006115400000000, 0.0003603600000000, -0.0004654000000000 ] - [ -0.0018134000000000, 0.0003373100000000, 0.0023199900000000 ] - [ -0.0007769100000000, -0.0011792700000000, -0.0008193200000000 ] - [ -0.0017846600000000, -0.0016598000000000, 0.0033479500000000 ] - [ 0.0011600900000000, -0.0011975100000000, -0.0000161800000000 ] - [ -0.0017683100000000, 0.0001158000000000, -0.0009569700000000 ] - [ -0.0064588100000000, -0.0138247800000000, -0.0109688200000000 ] - [ -0.0019645000000000, -0.0012710200000000, 0.0001563000000000 ] - [ 0.0001113300000000, 0.0005255000000000, -0.0041653600000000 ] - [ 0.0028411300000000, 0.0014569000000000, 0.0007959100000000 ] - [ 0.0007571500000000, -0.0028616200000000, 0.0014177400000000 ] - [ 0.0017198500000000, 0.0011461500000000, -0.0015187500000000 ] - [ -0.0037209600000000, 0.0031254600000000, 0.0019343200000000 ] - [ 0.0107813900000000, 0.0177899600000000, 0.0108205400000000 ] - [ 0.0007719000000000, 0.0000683100000000, 0.0024068800000000 ] - [ 0.0022586700000000, -0.0048212800000000, 0.0040247600000000 ] - [ 0.0000308100000000, 0.0009070500000000, 0.0030690200000000 ] - [ 0.0683615800000000, -0.0086007000000000, -0.1483219900000000 ] - [ 0.0017483500000000, 0.0005504900000000, 0.0038990800000000 ] - [ 0.0024696400000000, 0.0009739100000000, 0.0017328600000000 ] - [ 0.0018588400000000, 0.0005333400000000, 0.0038040700000000 ] - [ -0.0019691000000000, 0.0005348600000000, -0.0032173300000000 ] - [ -0.0359072400000000, -0.0016716300000000, 0.0982329500000000 ] - [ -0.0018925800000000, 0.0007970000000000, -0.0032253800000000 ] - [ -0.0020717600000000, 0.0003262200000000, -0.0037796500000000 ] - [ -0.0026475900000000, -0.0003618000000000, -0.0030587700000000 ] - [ -0.0111481800000000, 0.0017893600000000, 0.0025106300000000 ] - [ -0.0019710200000000, -0.0004133100000000, -0.0034865600000000 ] - [ -0.0025090200000000, -0.0011208100000000, -0.0030009600000000 ] - [ -0.0000257100000000, -0.0007228900000000, 0.0060425300000000 ] - [ 0.0032048900000000, -0.0004724300000000, 0.0027005700000000 ] - [ 0.0014618500000000, -0.0004469500000000, 0.0041138300000000 ] - [ 0.0023048900000000, -0.0005749000000000, 0.0032388700000000 ] - [ 0.0027603400000000, -0.0014191800000000, 0.0000914700000000 ] - [ 0.0065271600000000, -0.0038830900000000, -0.0016519300000000 ] - [ 0.0027461800000000, -0.0014565100000000, -0.0000448400000000 ] - [ 0.0034583500000000, -0.0020237500000000, -0.0015351000000000 ] - [ -0.0076227000000000, -0.0047261000000000, -0.0008615000000000 ] - [ -0.0034558600000000, -0.0016923900000000, 0.0003263200000000 ] - [ -0.0030523700000000, -0.0010999800000000, -0.0003815500000000 ] - [ -0.0037114500000000, -0.0022762400000000, 0.0004950300000000 ] - [ -0.0030426800000000, 0.0018085500000000, 0.0024662700000000 ] - [ -0.0029447300000000, 0.0025864500000000, 0.0013562000000000 ] - [ -0.0030804400000000, 0.0029759200000000, 0.0022060600000000 ] - [ -0.0026774900000000, 0.0014482800000000, 0.0005992500000000 ] - [ 0.0051429300000000, 0.0035540900000000, -0.0020819300000000 ] - [ 0.0021181500000000, 0.0013670100000000, 0.0001606100000000 ] - [ 0.0041502000000000, 0.0023027300000000, -0.0007844400000000 ] - [ 0.0027205900000000, 0.0016344500000000, 0.0000978900000000 ]- atom: 73 displacement: [ 0.0062464646882355, 0.0000000000000000, -0.0078090766994970 ] forces: - [ 0.0027581800000000, 0.0008501400000000, 0.0007043400000000 ] - [ 0.0135991900000000, -0.0012462300000000, -0.0056198700000000 ] - [ 0.0027475300000000, 0.0001515900000000, 0.0005393500000000 ] - [ 0.0033989300000000, 0.0003390300000000, -0.0004822000000000 ] - [ -0.0055344400000000, 0.0006604100000000, 0.0009318700000000 ] - [ -0.0033262900000000, 0.0009944100000000, -0.0011546400000000 ] - [ -0.0034894000000000, -0.0000059800000000, 0.0004469800000000 ] - [ -0.0028682900000000, 0.0002677100000000, -0.0005315700000000 ] - [ 0.0136824100000000, -0.0165840600000000, -0.0407383100000000 ] - [ -0.0033840600000000, -0.0004882200000000, 0.0002436700000000 ] - [ -0.0033608800000000, -0.0014810500000000, -0.0007758800000000 ] - [ -0.0031294800000000, 0.0000018000000000, 0.0003879900000000 ] - [ 0.0044483300000000, -0.0010917700000000, 0.0007573200000000 ] - [ 0.0007267600000000, -0.0052749400000000, 0.0066236600000000 ] - [ 0.0036412400000000, -0.0002905000000000, 0.0000766000000000 ] - [ 0.0021548700000000, 0.0003796700000000, 0.0004705700000000 ] - [ -0.0010388600000000, 0.0004082500000000, -0.0002095900000000 ] - [ -0.0029831600000000, -0.0009538300000000, -0.0035684800000000 ] - [ -0.0006573100000000, -0.0001843400000000, 0.0003468300000000 ] - [ -0.0000681500000000, 0.0001598700000000, -0.0008750900000000 ] - [ 0.0050816500000000, 0.0013849400000000, 0.0042248500000000 ] - [ 0.0006929900000000, -0.0005907500000000, 0.0011080200000000 ] - [ 0.0012512600000000, -0.0002544400000000, 0.0006442500000000 ] - [ 0.0001060100000000, 0.0005671800000000, 0.0014907500000000 ] - [ 0.0007907000000000, 0.0008640900000000, 0.0021917300000000 ] - [ 0.0028527800000000, -0.0005328200000000, 0.0004041500000000 ] - [ 0.0005392200000000, 0.0012509700000000, 0.0019931200000000 ] - [ 0.0019845200000000, 0.0000845100000000, 0.0000946300000000 ] - [ -0.0033299300000000, -0.0007879100000000, -0.0005744100000000 ] - [ -0.0022444700000000, 0.0015344400000000, -0.0020491800000000 ] - [ -0.0020695000000000, 0.0007206400000000, -0.0009668100000000 ] - [ -0.0040983000000000, -0.0031699800000000, -0.0011371200000000 ] - [ -0.0010658900000000, -0.0005120400000000, -0.0010304600000000 ] - [ -0.0016867800000000, 0.0031337200000000, 0.0022426600000000 ] - [ -0.0011714600000000, 0.0001061700000000, -0.0001006200000000 ] - [ -0.0012883700000000, -0.0015401000000000, -0.0005914000000000 ] - [ 0.0023378300000000, 0.0036448800000000, -0.0038793900000000 ] - [ 0.0012444000000000, -0.0008091100000000, 0.0016532500000000 ] - [ 0.0064157100000000, 0.0045729800000000, -0.0008658400000000 ] - [ 0.0015074400000000, -0.0007603200000000, 0.0015472000000000 ] - [ -0.0010259800000000, 0.0003705700000000, -0.0008426000000000 ] - [ 0.0006645700000000, 0.0015612100000000, -0.0019592400000000 ] - [ -0.0008892000000000, 0.0022905700000000, -0.0014252800000000 ] - [ -0.0000322300000000, 0.0011375500000000, -0.0017252400000000 ] - [ -0.0009819500000000, 0.0017780400000000, 0.0022688800000000 ] - [ 0.0010498800000000, 0.0004016000000000, -0.0010300600000000 ] - [ -0.0009672200000000, 0.0019479200000000, 0.0021546500000000 ] - [ 0.0021250800000000, -0.0011442400000000, -0.0023758400000000 ] - [ 0.0008690700000000, -0.0025612300000000, 0.0000521600000000 ] - [ -0.0001480100000000, -0.0003991000000000, -0.0001787200000000 ] - [ -0.0007437500000000, 0.0043651500000000, 0.0036413500000000 ] - [ 0.0004596300000000, -0.0016229200000000, -0.0012550300000000 ] - [ 0.0008383000000000, -0.0002111000000000, 0.0002913800000000 ] - [ -0.0015820800000000, -0.0016576600000000, 0.0027393100000000 ] - [ 0.0009137200000000, -0.0008588500000000, 0.0012202300000000 ] - [ -0.0013373300000000, -0.0030581000000000, 0.0032797900000000 ] - [ 0.0028344200000000, -0.0016231300000000, 0.0003317900000000 ] - [ 0.0018049500000000, -0.0000742500000000, 0.0034469300000000 ] - [ 0.0028085000000000, 0.0003971100000000, -0.0007188000000000 ] - [ -0.0001370000000000, -0.0000590300000000, 0.0026397000000000 ] - [ 0.0007401800000000, -0.0013739600000000, -0.0016620600000000 ] - [ 0.0054849100000000, 0.0126300000000000, 0.0083936400000000 ] - [ 0.0009352700000000, 0.0000040600000000, -0.0027681600000000 ] - [ -0.0011417700000000, -0.0017907700000000, 0.0015589500000000 ] - [ -0.0038795700000000, -0.0002037000000000, -0.0034313900000000 ] - [ -0.0018128900000000, 0.0041650100000000, -0.0040519600000000 ] - [ -0.0027366400000000, 0.0001185000000000, -0.0010998500000000 ] - [ 0.0027182900000000, -0.0018826600000000, -0.0045696800000000 ] - [ -0.0097479200000000, -0.0165933800000000, -0.0082842800000000 ] - [ 0.0002454700000000, 0.0011919000000000, 0.0002039700000000 ] - [ -0.0012972700000000, 0.0060962800000000, -0.0013634700000000 ] - [ 0.0009935100000000, 0.0003498400000000, -0.0004592800000000 ] - [ -0.0640808900000000, 0.0107270100000000, 0.1529223300000000 ] - [ 0.0025285700000000, 0.0005093800000000, 0.0028854700000000 ] - [ 0.0018085700000000, 0.0000778400000000, 0.0050582600000000 ] - [ 0.0024163100000000, 0.0005256100000000, 0.0029813800000000 ] - [ -0.0023085900000000, 0.0005252500000000, -0.0035709500000000 ] - [ 0.0306570200000000, 0.0027135300000000, -0.1010495300000000 ] - [ -0.0023841300000000, 0.0002614800000000, -0.0035638000000000 ] - [ -0.0022037100000000, 0.0007347400000000, -0.0030025800000000 ] - [ -0.0016305000000000, -0.0006944200000000, -0.0037299600000000 ] - [ 0.0069857400000000, -0.0028795700000000, -0.0093697800000000 ] - [ -0.0023069400000000, -0.0006456600000000, -0.0033024400000000 ] - [ -0.0017672500000000, 0.0000634100000000, -0.0037882600000000 ] - [ 0.0043183700000000, -0.0003354700000000, 0.0007259700000000 ] - [ 0.0010675400000000, -0.0005869100000000, 0.0040850700000000 ] - [ 0.0028172500000000, -0.0006135500000000, 0.0026738500000000 ] - [ 0.0019707500000000, -0.0004847600000000, 0.0035476400000000 ] - [ 0.0033156400000000, -0.0023270700000000, -0.0012572400000000 ] - [ -0.0004672300000000, 0.0001509900000000, 0.0004866000000000 ] - [ 0.0033296700000000, -0.0022876900000000, -0.0011203800000000 ] - [ 0.0026165500000000, -0.0017218300000000, 0.0003744700000000 ] - [ 0.0014950000000000, 0.0009528000000000, 0.0020168900000000 ] - [ -0.0026180600000000, -0.0020531600000000, 0.0008393100000000 ] - [ -0.0030211800000000, -0.0026435400000000, 0.0015439200000000 ] - [ -0.0023620700000000, -0.0014666200000000, 0.0006693600000000 ] - [ -0.0030319800000000, 0.0019349400000000, -0.0013122800000000 ] - [ -0.0031269000000000, 0.0011545700000000, -0.0001945900000000 ] - [ -0.0029936700000000, 0.0007638800000000, -0.0010417100000000 ] - [ -0.0034011300000000, 0.0022992200000000, 0.0005654400000000 ] - [ 0.0009465600000000, 0.0002050000000000, 0.0009134100000000 ] - [ 0.0039620800000000, 0.0023801400000000, -0.0013300900000000 ] - [ 0.0019206900000000, 0.0014376400000000, -0.0003811400000000 ] - [ 0.0033560400000000, 0.0021125600000000, -0.0012693800000000 ]- atom: 89 displacement: [ 0.0099998262564098, 0.0000000000000000, 0.0000589477872122 ] forces: - [ 0.0047977400000000, 0.0009348200000000, 0.0009512000000000 ] - [ 0.0028476400000000, 0.0002644600000000, -0.0000333500000000 ] - [ 0.0040493500000000, 0.0003075400000000, 0.0002514300000000 ] - [ 0.0028399400000000, 0.0001262100000000, 0.0000372300000000 ] - [ -0.0039772500000000, -0.0006175400000000, -0.0006934100000000 ] - [ -0.0054340000000000, 0.0012933600000000, 0.0001052200000000 ] - [ -0.0065732700000000, 0.0054357500000000, 0.0002254900000000 ] - [ -0.0033600300000000, 0.0003054000000000, -0.0000964500000000 ] - [ -0.0030168100000000, -0.0004425900000000, -0.0000993800000000 ] - [ -0.0030823700000000, -0.0012347600000000, -0.0013285900000000 ] - [ -0.0031202400000000, -0.0000921400000000, 0.0000852100000000 ] - [ -0.0029118900000000, -0.0003602200000000, -0.0005129200000000 ] - [ 0.0030478700000000, -0.0001483500000000, 0.0009588100000000 ] - [ 0.0029219100000000, -0.0003842000000000, -0.0003645700000000 ] - [ 0.0033626600000000, -0.0012662800000000, 0.0006118500000000 ] - [ 0.0027316400000000, 0.0000346300000000, -0.0002626900000000 ] - [ 0.0009795300000000, -0.0017289400000000, 0.0004985700000000 ] - [ -0.0007368500000000, 0.0003254800000000, -0.0005871400000000 ] - [ 0.0026641100000000, 0.0016904800000000, 0.0041695300000000 ] - [ -0.0005040400000000, 0.0000333300000000, -0.0002414600000000 ] - [ 0.0013230100000000, 0.0004982700000000, 0.0012603500000000 ] - [ -0.0005929100000000, -0.0002998600000000, -0.0006914800000000 ] - [ 0.0001893300000000, 0.0000112000000000, 0.0004201600000000 ] - [ -0.0004033000000000, 0.0000568400000000, -0.0007964300000000 ] - [ 0.0048918800000000, -0.0008999500000000, 0.0047831300000000 ] - [ 0.0014126600000000, 0.0004018100000000, 0.0011488700000000 ] - [ 0.0027501000000000, -0.0000288900000000, 0.0000505300000000 ] - [ 0.0012488000000000, 0.0010030900000000, 0.0012053800000000 ] - [ -0.0000855900000000, 0.0002775300000000, -0.0005080400000000 ] - [ -0.0023098500000000, 0.0000846000000000, -0.0009944400000000 ] - [ -0.0011981000000000, 0.0000498500000000, -0.0002092700000000 ] - [ -0.0020542600000000, 0.0005733200000000, -0.0012844300000000 ] - [ 0.0001507400000000, -0.0011693400000000, -0.0004286000000000 ] - [ -0.0020039200000000, -0.0004330800000000, -0.0013103700000000 ] - [ -0.0030995300000000, -0.0011333200000000, 0.0017237400000000 ] - [ -0.0021050900000000, -0.0004594500000000, -0.0012613200000000 ] - [ 0.0014944900000000, -0.0005239300000000, 0.0013040800000000 ] - [ 0.0019192500000000, 0.0005847300000000, -0.0001563800000000 ] - [ 0.0018573400000000, -0.0005485800000000, 0.0013518200000000 ] - [ 0.0016190600000000, -0.0006376200000000, 0.0007189700000000 ] - [ -0.0028302600000000, 0.0011547200000000, 0.0023134000000000 ] - [ -0.0002256600000000, 0.0009834200000000, -0.0013628000000000 ] - [ -0.0002635300000000, 0.0005709500000000, -0.0009998600000000 ] - [ -0.0000185500000000, 0.0017991300000000, -0.0016813300000000 ] - [ 0.0061542000000000, 0.0089585700000000, 0.0101005600000000 ] - [ -0.0005934800000000, 0.0012827800000000, 0.0013487900000000 ] - [ 0.0007812000000000, 0.0014366800000000, 0.0014901900000000 ] - [ -0.0006018600000000, 0.0013564300000000, 0.0013203000000000 ] - [ -0.0022695900000000, -0.0006152800000000, -0.0001470100000000 ] - [ 0.0005751200000000, -0.0013881000000000, -0.0017565600000000 ] - [ 0.0009870800000000, -0.0014429000000000, -0.0014895800000000 ] - [ 0.0004938600000000, -0.0017582600000000, -0.0018667400000000 ] - [ -0.0005044000000000, -0.0016386400000000, 0.0019870500000000 ] - [ -0.0003658000000000, -0.0009636700000000, 0.0007590700000000 ] - [ -0.0015925300000000, -0.0017689800000000, 0.0033200000000000 ] - [ -0.0005549200000000, -0.0012099400000000, 0.0008251700000000 ] - [ 0.0019647100000000, 0.0025571500000000, 0.0029192300000000 ] - [ 0.0016699000000000, -0.0018712700000000, 0.0020100500000000 ] - [ 0.0110452000000000, -0.0136302600000000, -0.0113062900000000 ] - [ 0.0013473500000000, -0.0001352100000000, 0.0010380300000000 ] - [ -0.0043574300000000, 0.0005905400000000, -0.0041489100000000 ] - [ 0.0001679700000000, -0.0006540500000000, -0.0008330500000000 ] - [ -0.0041855100000000, -0.0030855000000000, -0.0084640200000000 ] - [ 0.0002344800000000, -0.0002531500000000, -0.0011838300000000 ] - [ 0.0021501600000000, -0.0015531800000000, -0.0067274800000000 ] - [ 0.0003271100000000, 0.0005664400000000, -0.0003645000000000 ] - [ -0.0004828300000000, 0.0008709100000000, -0.0015838900000000 ] - [ -0.0000950600000000, 0.0002750700000000, -0.0003283400000000 ] - [ -0.0005717400000000, 0.0013696900000000, 0.0004129600000000 ] - [ 0.0010617600000000, 0.0015066000000000, 0.0022995500000000 ] - [ 0.0007766000000000, 0.0005854400000000, 0.0010753400000000 ] - [ -0.0001811200000000, -0.0001598000000000, 0.0024061800000000 ] - [ 0.0023384000000000, 0.0005699700000000, 0.0032013300000000 ] - [ 0.0015718700000000, -0.0004291600000000, 0.0073731300000000 ] - [ 0.0022807700000000, 0.0005213900000000, 0.0031346500000000 ] - [ 0.0017871300000000, 0.0004464000000000, 0.0036370400000000 ] - [ 0.0017653700000000, -0.0012342800000000, -0.0060435200000000 ] - [ -0.0013280400000000, 0.0006444900000000, -0.0032878100000000 ] - [ -0.0017072200000000, 0.0017684800000000, -0.0030787800000000 ] - [ -0.0008628100000000, 0.0002306300000000, -0.0032426300000000 ] - [ -0.0026488700000000, -0.0003460500000000, -0.0037862200000000 ] - [ -0.0017274100000000, -0.0008576800000000, -0.0029385200000000 ] - [ -0.0024155900000000, -0.0004136200000000, -0.0036461100000000 ] - [ -0.0021545400000000, -0.0005786000000000, -0.0029407600000000 ] - [ 0.0049621600000000, 0.0029536600000000, 0.0083477900000000 ] - [ 0.0028304600000000, -0.0003411300000000, 0.0027792500000000 ] - [ 0.0019890400000000, -0.0016650300000000, 0.0047068900000000 ] - [ 0.0022760600000000, -0.0005089800000000, 0.0031064800000000 ] - [ -0.0217211500000000, -0.0019319300000000, -0.0064809500000000 ] - [ 0.0033334300000000, -0.0018938700000000, -0.0004710200000000 ] - [ 0.0025697300000000, -0.0020990600000000, -0.0008441800000000 ] - [ 0.0033799900000000, -0.0019652000000000, -0.0004688000000000 ] - [ -0.0025167800000000, -0.0009315900000000, -0.0012240500000000 ] - [ -0.0025014800000000, -0.0016070100000000, 0.0008516500000000 ] - [ -0.0028801700000000, -0.0017633800000000, -0.0000420200000000 ] - [ -0.0028652600000000, -0.0021467900000000, 0.0009037100000000 ] - [ 0.0005445000000000, 0.0047089400000000, -0.0005263400000000 ] - [ -0.0029027200000000, 0.0019188000000000, 0.0007824400000000 ] - [ -0.0054854300000000, 0.0015603000000000, 0.0007791300000000 ] - [ -0.0029488300000000, 0.0019576600000000, 0.0007799700000000 ] - [ 0.0029992800000000, 0.0020936300000000, -0.0012013400000000 ] - [ 0.0032586700000000, 0.0015777600000000, 0.0000343200000000 ] - [ 0.0029503500000000, 0.0023230800000000, -0.0014086100000000 ] - [ 0.0032568600000000, 0.0018181900000000, -0.0001686600000000 ]- atom: 89 displacement: [ -0.0099998262564098, 0.0000000000000000, -0.0000589477872122 ] forces: - [ 0.0015608700000000, 0.0000717500000000, -0.0004037100000000 ] - [ 0.0035182800000000, 0.0007313100000000, 0.0005915300000000 ] - [ 0.0023390600000000, 0.0005832800000000, 0.0002255100000000 ] - [ 0.0035252100000000, 0.0008713200000000, 0.0005208200000000 ] - [ -0.0023838000000000, 0.0015974100000000, 0.0001327500000000 ] - [ -0.0008965000000000, -0.0003077500000000, -0.0006708000000000 ] - [ 0.0001829400000000, -0.0043953700000000, -0.0007667400000000 ] - [ -0.0030056200000000, 0.0006959700000000, -0.0004658300000000 ] - [ -0.0033449400000000, -0.0005541900000000, -0.0004542400000000 ] - [ -0.0032870500000000, 0.0002443000000000, 0.0007728400000000 ] - [ -0.0032450200000000, -0.0008791800000000, -0.0006234800000000 ] - [ -0.0034614900000000, -0.0006442000000000, -0.0000490800000000 ] - [ 0.0033032300000000, -0.0008581500000000, -0.0003946800000000 ] - [ 0.0034386900000000, -0.0006112000000000, 0.0009196900000000 ] - [ 0.0029978100000000, 0.0002759100000000, -0.0000550100000000 ] - [ 0.0036311800000000, -0.0010308800000000, 0.0008206700000000 ] - [ -0.0009559000000000, 0.0020385200000000, -0.0004975000000000 ] - [ 0.0007424900000000, -0.0000148300000000, 0.0005904700000000 ] - [ -0.0025781100000000, -0.0013787300000000, -0.0041038700000000 ] - [ 0.0005053300000000, 0.0002838400000000, 0.0002407400000000 ] - [ -0.0013346900000000, -0.0008229100000000, -0.0012614200000000 ] - [ 0.0005875300000000, -0.0000126700000000, 0.0006879000000000 ] - [ -0.0002008100000000, -0.0003245100000000, -0.0004230400000000 ] - [ 0.0003989500000000, -0.0003775000000000, 0.0007970500000000 ] - [ -0.0010059100000000, 0.0015137100000000, -0.0026381100000000 ] - [ 0.0021521300000000, 0.0004246000000000, 0.0008783200000000 ] - [ 0.0008268200000000, 0.0008524600000000, 0.0019742700000000 ] - [ 0.0023198400000000, -0.0001880600000000, 0.0008183000000000 ] - [ -0.0034128800000000, 0.0005550100000000, -0.0015651200000000 ] - [ -0.0012499200000000, 0.0007422200000000, -0.0010344000000000 ] - [ -0.0023562300000000, 0.0007695400000000, -0.0018136500000000 ] - [ -0.0015079400000000, 0.0002514400000000, -0.0007442700000000 ] - [ -0.0037334600000000, 0.0003526900000000, -0.0016051700000000 ] - [ -0.0015617400000000, -0.0003927200000000, -0.0007194200000000 ] - [ -0.0004623800000000, 0.0003040600000000, -0.0037753800000000 ] - [ -0.0014626300000000, -0.0003630500000000, -0.0007671200000000 ] - [ 0.0020562100000000, -0.0003046400000000, 0.0007388300000000 ] - [ 0.0016379500000000, -0.0014229200000000, 0.0021976000000000 ] - [ 0.0017054400000000, -0.0002760400000000, 0.0006800100000000 ] - [ 0.0019407600000000, -0.0001849300000000, 0.0013074000000000 ] - [ 0.0035243900000000, 0.0015299700000000, -0.0050698200000000 ] - [ 0.0009512600000000, 0.0017005000000000, -0.0014369000000000 ] - [ 0.0009829800000000, 0.0021007400000000, -0.0017914600000000 ] - [ 0.0007423900000000, 0.0008732600000000, -0.0011139200000000 ] - [ -0.0066568100000000, -0.0062993400000000, -0.0073478900000000 ] - [ -0.0001266400000000, 0.0013955900000000, 0.0014482600000000 ] - [ -0.0014994600000000, 0.0012445700000000, 0.0013056600000000 ] - [ -0.0001170100000000, 0.0013204500000000, 0.0014767100000000 ] - [ 0.0029877600000000, -0.0019685300000000, -0.0025272100000000 ] - [ 0.0001416000000000, -0.0012918900000000, -0.0010413000000000 ] - [ -0.0002663700000000, -0.0012359800000000, -0.0013059400000000 ] - [ 0.0002233500000000, -0.0009177800000000, -0.0009326200000000 ] - [ -0.0002197200000000, -0.0010425900000000, 0.0008124400000000 ] - [ -0.0003564200000000, -0.0017163400000000, 0.0020390600000000 ] - [ 0.0008810300000000, -0.0009090100000000, -0.0005347800000000 ] - [ -0.0001664600000000, -0.0014670900000000, 0.0019696200000000 ] - [ -0.0009445800000000, -0.0037815200000000, -0.0002969600000000 ] - [ -0.0006579100000000, 0.0006328900000000, 0.0006036300000000 ] - [ -0.0099202600000000, 0.0121983300000000, 0.0137535600000000 ] - [ -0.0003262700000000, -0.0011317400000000, 0.0015900200000000 ] - [ 0.0032964400000000, -0.0018530800000000, 0.0015152300000000 ] - [ -0.0011983300000000, -0.0006018700000000, -0.0017911100000000 ] - [ 0.0028376400000000, 0.0020019700000000, 0.0059865300000000 ] - [ -0.0012615200000000, -0.0010076000000000, -0.0014351900000000 ] - [ -0.0032004200000000, 0.0028357500000000, 0.0041602300000000 ] - [ -0.0013450800000000, 0.0006884400000000, -0.0022520100000000 ] - [ -0.0005299600000000, 0.0003896500000000, -0.0010328900000000 ] - [ -0.0009257600000000, 0.0009843600000000, -0.0022940400000000 ] - [ 0.0016017200000000, -0.0001101800000000, 0.0022033900000000 ] - [ -0.0000315100000000, -0.0002561800000000, 0.0003275300000000 ] - [ 0.0002961600000000, 0.0006382400000000, 0.0015118400000000 ] - [ 0.0012231700000000, 0.0014332400000000, 0.0002125900000000 ] - [ 0.0019368500000000, 0.0004917700000000, 0.0035810900000000 ] - [ 0.0027368900000000, 0.0014842600000000, -0.0006354600000000 ] - [ 0.0019957600000000, 0.0005343200000000, 0.0036457100000000 ] - [ 0.0025122100000000, 0.0006246200000000, 0.0031533500000000 ] - [ -0.0061859200000000, 0.0023585900000000, -0.0007063000000000 ] - [ -0.0029422300000000, 0.0004159400000000, -0.0035025300000000 ] - [ -0.0025705500000000, -0.0007202000000000, -0.0037152700000000 ] - [ -0.0034044800000000, 0.0008269200000000, -0.0035468000000000 ] - [ -0.0016269000000000, -0.0007201200000000, -0.0029838500000000 ] - [ -0.0025522000000000, -0.0002019200000000, -0.0038436400000000 ] - [ -0.0018639400000000, -0.0006273900000000, -0.0031185200000000 ] - [ -0.0021277700000000, -0.0004828400000000, -0.0038465300000000 ] - [ -0.0006700100000000, -0.0039665400000000, -0.0015083300000000 ] - [ 0.0014414600000000, -0.0007217700000000, 0.0040180900000000 ] - [ 0.0022834300000000, 0.0005950200000000, 0.0020902600000000 ] - [ 0.0019996900000000, -0.0005506000000000, 0.0036887200000000 ] - [ 0.0275356400000000, -0.0014978700000000, 0.0053938100000000 ] - [ 0.0027418100000000, -0.0018505200000000, -0.0006930500000000 ] - [ 0.0035040200000000, -0.0016472700000000, -0.0003224400000000 ] - [ 0.0026946800000000, -0.0017785800000000, -0.0006954700000000 ] - [ -0.0035674100000000, -0.0028106000000000, 0.0023690600000000 ] - [ -0.0035758800000000, -0.0021414800000000, 0.0003133700000000 ] - [ -0.0031981000000000, -0.0019807600000000, 0.0012013300000000 ] - [ -0.0032087200000000, -0.0015947100000000, 0.0002600100000000 ] - [ -0.0066993500000000, -0.0011899400000000, 0.0013864900000000 ] - [ -0.0031705400000000, 0.0018269200000000, 0.0003829400000000 ] - [ -0.0005934900000000, 0.0021775400000000, 0.0003840400000000 ] - [ -0.0031239800000000, 0.0017868500000000, 0.0003872700000000 ] - [ 0.0030789200000000, 0.0016566100000000, 0.0000351100000000 ] - [ 0.0028163200000000, 0.0021688100000000, -0.0012005200000000 ] - [ 0.0031214800000000, 0.0014169400000000, 0.0002482200000000 ] - [ 0.0028191700000000, 0.0019258700000000, -0.0009950600000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0032005600000000, 0.0004138900000000, 0.0018774200000000 ] - [ 0.0032571900000000, 0.0001369700000000, -0.0001438400000000 ] - [ 0.0030351300000000, -0.0047514900000000, -0.0031051400000000 ] - [ 0.0033081400000000, 0.0007365200000000, 0.0003030500000000 ] - [ -0.0040698300000000, 0.0006692500000000, -0.0005240500000000 ] - [ -0.0018994000000000, 0.0000438700000000, -0.0007023000000000 ] - [ -0.0012124900000000, -0.0017472200000000, 0.0006138000000000 ] - [ -0.0036037100000000, 0.0009172900000000, -0.0005508000000000 ] - [ -0.0029518100000000, 0.0003175700000000, -0.0005374400000000 ] - [ -0.0035465200000000, 0.0004610700000000, 0.0001834800000000 ] - [ -0.0030200700000000, -0.0020954600000000, -0.0015122800000000 ] - [ -0.0036135400000000, -0.0013445000000000, -0.0008183700000000 ] - [ 0.0029781800000000, 0.0011449300000000, -0.0002665900000000 ] - [ 0.0027291200000000, -0.0000774800000000, 0.0004754700000000 ] - [ 0.0036807600000000, -0.0015276600000000, 0.0007055200000000 ] - [ 0.0033998900000000, -0.0008917200000000, 0.0005025800000000 ] - [ -0.0006543000000000, -0.0017563700000000, 0.0001287800000000 ] - [ 0.0000848300000000, -0.0000605700000000, -0.0000056800000000 ] - [ 0.0047660000000000, -0.0025696600000000, -0.0002635200000000 ] - [ -0.0000840300000000, 0.0003524900000000, -0.0002946300000000 ] - [ 0.0010988700000000, 0.0017138300000000, -0.0000539900000000 ] - [ -0.0001547400000000, 0.0000938800000000, -0.0001447600000000 ] - [ 0.0008077700000000, -0.0010258100000000, 0.0001601000000000 ] - [ -0.0001535800000000, -0.0004558400000000, 0.0001529900000000 ] - [ -0.0016769200000000, 0.0038836700000000, 0.0001408400000000 ] - [ 0.0017726500000000, 0.0005894600000000, 0.0009150900000000 ] - [ 0.0017674000000000, -0.0010284800000000, 0.0003565200000000 ] - [ 0.0019809200000000, -0.0000992100000000, 0.0007279700000000 ] - [ 0.0033047900000000, 0.0015301900000000, -0.0061528500000000 ] - [ -0.0015051200000000, 0.0010629600000000, -0.0014854700000000 ] - [ -0.0020763500000000, -0.0010286900000000, 0.0002081100000000 ] - [ -0.0019104200000000, 0.0000328500000000, -0.0009249300000000 ] - [ -0.0013849100000000, -0.0012409500000000, -0.0008858400000000 ] - [ -0.0018569500000000, -0.0004970400000000, -0.0009391600000000 ] - [ -0.0029323600000000, 0.0011797800000000, 0.0010322800000000 ] - [ -0.0018271900000000, -0.0002384200000000, -0.0009669700000000 ] - [ 0.0027177900000000, -0.0004276100000000, 0.0002393900000000 ] - [ 0.0013765600000000, -0.0014116600000000, 0.0017356200000000 ] - [ 0.0019805600000000, -0.0000171500000000, 0.0008683300000000 ] - [ 0.0015488500000000, -0.0000451800000000, 0.0006639800000000 ] - [ 0.0027876000000000, 0.0021420800000000, -0.0029462900000000 ] - [ 0.0005418600000000, 0.0019043500000000, -0.0018055100000000 ] - [ -0.0007466600000000, 0.0003848500000000, -0.0011067800000000 ] - [ 0.0003800800000000, 0.0008948000000000, -0.0012773200000000 ] - [ 0.0088498500000000, 0.0402448000000000, 0.0426206100000000 ] - [ -0.0002430200000000, 0.0013793300000000, 0.0012363600000000 ] - [ 0.0001994200000000, -0.0005485500000000, 0.0012054400000000 ] - [ -0.0002297400000000, 0.0010857100000000, 0.0011604000000000 ] - [ 0.0012057800000000, -0.0074446900000000, -0.0056791700000000 ] - [ 0.0002195200000000, -0.0015782900000000, -0.0013796000000000 ] - [ -0.0000045300000000, -0.0001976900000000, -0.0010872700000000 ] - [ 0.0002251300000000, -0.0010838300000000, -0.0014752100000000 ] - [ 0.0000978100000000, -0.0014135100000000, 0.0010220900000000 ] - [ -0.0006356300000000, -0.0017863300000000, 0.0017519800000000 ] - [ -0.0007288800000000, -0.0005771500000000, 0.0019966700000000 ] - [ -0.0003548200000000, -0.0011006700000000, 0.0014225300000000 ] - [ 0.0043883900000000, 0.0020193300000000, 0.0034455000000000 ] - [ 0.0001219900000000, 0.0003231900000000, 0.0011060500000000 ] - [ -0.0088656300000000, 0.0034655000000000, 0.0025491800000000 ] - [ 0.0005874400000000, -0.0012931200000000, 0.0019446100000000 ] - [ -0.0015823800000000, 0.0035700300000000, -0.0054073300000000 ] - [ -0.0003855000000000, -0.0000386600000000, -0.0010631400000000 ] - [ -0.0123294700000000, 0.0138690000000000, 0.0143166200000000 ] - [ -0.0009432700000000, -0.0011788500000000, -0.0008327500000000 ] - [ 0.0007430900000000, -0.0046824000000000, -0.0042864900000000 ] - [ -0.0004689100000000, 0.0001795500000000, -0.0012957800000000 ] - [ -0.0023981900000000, 0.0024020100000000, -0.0006706300000000 ] - [ -0.0002750700000000, 0.0011568400000000, -0.0017173100000000 ] - [ 0.0009462000000000, -0.0014587700000000, 0.0014987700000000 ] - [ 0.0005612100000000, -0.0003279800000000, 0.0018101000000000 ] - [ -0.0027993600000000, 0.0031083000000000, 0.0038491300000000 ] - [ 0.0014999700000000, 0.0019423200000000, 0.0010439800000000 ] - [ 0.0018609700000000, 0.0004943700000000, 0.0037514200000000 ] - [ 0.0031486300000000, -0.0004881900000000, 0.0016112900000000 ] - [ 0.0019656200000000, 0.0007573800000000, 0.0037852600000000 ] - [ 0.0033318400000000, 0.0015476300000000, 0.0041515100000000 ] - [ -0.0052602200000000, 0.0005086600000000, -0.0022382800000000 ] - [ -0.0019456000000000, 0.0003379200000000, -0.0034710200000000 ] - [ -0.0012267200000000, 0.0013982800000000, -0.0036498700000000 ] - [ -0.0028049500000000, 0.0008056700000000, -0.0034089500000000 ] - [ -0.0015890700000000, -0.0024299200000000, -0.0030391000000000 ] - [ -0.0025017000000000, -0.0006669300000000, -0.0027710700000000 ] - [ -0.0024789700000000, 0.0008917800000000, -0.0022462800000000 ] - [ -0.0017819800000000, -0.0003168400000000, -0.0036512300000000 ] - [ 0.0029799100000000, -0.0030528700000000, 0.0019301600000000 ] - [ 0.0018655100000000, -0.0006319000000000, 0.0038239100000000 ] - [ 0.0021249100000000, 0.0005626200000000, 0.0028283200000000 ] - [ 0.0021266500000000, -0.0004419700000000, 0.0036918200000000 ] - [ 0.0034221400000000, -0.1107725100000000, -0.1028001700000000 ] - [ 0.0030151400000000, -0.0018772800000000, -0.0004890000000000 ] - [ 0.0028078700000000, 0.0006111900000000, 0.0001926800000000 ] - [ 0.0029432200000000, -0.0017315900000000, -0.0004670400000000 ] - [ -0.0039799500000000, -0.0034297700000000, 0.0009769900000000 ] - [ -0.0033076400000000, -0.0024438700000000, 0.0007503600000000 ] - [ -0.0031428300000000, -0.0010298800000000, 0.0003640700000000 ] - [ -0.0027621700000000, -0.0014755100000000, 0.0005527200000000 ] - [ -0.0003877000000000, 0.0623084700000000, 0.0585079500000000 ] - [ -0.0029918700000000, 0.0018552500000000, 0.0006134200000000 ] - [ -0.0033315700000000, 0.0026824300000000, -0.0015649000000000 ] - [ -0.0029530300000000, 0.0018940000000000, 0.0007074400000000 ] - [ 0.0028197700000000, 0.0016796700000000, -0.0003001100000000 ] - [ 0.0033327900000000, 0.0022693000000000, -0.0007867700000000 ] - [ 0.0025840400000000, 0.0021292300000000, -0.0004448000000000 ] - [ 0.0030910100000000, 0.0017514100000000, -0.0005728800000000 ]- atom: 89 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0031658300000000, 0.0005824000000000, -0.0012975600000000 ] - [ 0.0031083200000000, 0.0008640900000000, 0.0007080700000000 ] - [ 0.0033431800000000, 0.0056893200000000, 0.0036208600000000 ] - [ 0.0030577100000000, 0.0002609700000000, 0.0002554000000000 ] - [ -0.0023020100000000, 0.0003385200000000, -0.0000452800000000 ] - [ -0.0044529100000000, 0.0009460400000000, 0.0001426900000000 ] - [ -0.0051456600000000, 0.0027296800000000, -0.0011765100000000 ] - [ -0.0027590200000000, 0.0000800000000000, -0.0000084300000000 ] - [ -0.0034127000000000, -0.0013154800000000, -0.0000181400000000 ] - [ -0.0028183700000000, -0.0014496600000000, -0.0007347400000000 ] - [ -0.0033478500000000, 0.0011205500000000, 0.0009692900000000 ] - [ -0.0027539400000000, 0.0003457200000000, 0.0002615900000000 ] - [ 0.0033817500000000, -0.0021378800000000, 0.0008172400000000 ] - [ 0.0036393500000000, -0.0009197900000000, 0.0000826100000000 ] - [ 0.0026818800000000, 0.0005354800000000, -0.0001505500000000 ] - [ 0.0029646900000000, -0.0001068600000000, 0.0000575000000000 ] - [ 0.0006435100000000, 0.0020541000000000, -0.0001395300000000 ] - [ -0.0000804100000000, 0.0003732600000000, 0.0000089600000000 ] - [ -0.0047720800000000, 0.0028840700000000, 0.0002715400000000 ] - [ 0.0000864500000000, -0.0000365000000000, 0.0002972600000000 ] - [ -0.0011089200000000, -0.0020335800000000, 0.0000564000000000 ] - [ 0.0001571900000000, -0.0004071800000000, 0.0001482500000000 ] - [ -0.0008189000000000, 0.0007145200000000, -0.0001656100000000 ] - [ 0.0001550500000000, 0.0001370100000000, -0.0001495700000000 ] - [ 0.0054159800000000, -0.0030970000000000, 0.0019276800000000 ] - [ 0.0017921800000000, 0.0002365400000000, 0.0011148800000000 ] - [ 0.0017981600000000, 0.0018507800000000, 0.0016558500000000 ] - [ 0.0015857900000000, 0.0009202200000000, 0.0012995300000000 ] - [ -0.0068599700000000, -0.0006973500000000, 0.0041184000000000 ] - [ -0.0020558300000000, -0.0002393900000000, -0.0005399500000000 ] - [ -0.0014953500000000, 0.0018379900000000, -0.0022200900000000 ] - [ -0.0016508600000000, 0.0007939500000000, -0.0011036700000000 ] - [ -0.0022014700000000, 0.0004282000000000, -0.0011491200000000 ] - [ -0.0017063200000000, -0.0003282600000000, -0.0010898700000000 ] - [ -0.0006582300000000, -0.0020329200000000, -0.0030527600000000 ] - [ -0.0017359500000000, -0.0005859900000000, -0.0010608700000000 ] - [ 0.0008331400000000, -0.0003997400000000, 0.0017991400000000 ] - [ 0.0021871900000000, 0.0005801900000000, 0.0003006300000000 ] - [ 0.0015805600000000, -0.0008092900000000, 0.0011635300000000 ] - [ 0.0020158300000000, -0.0007784600000000, 0.0013652700000000 ] - [ -0.0020657300000000, 0.0005350200000000, 0.0001430500000000 ] - [ 0.0001810600000000, 0.0007760700000000, -0.0009925800000000 ] - [ 0.0014546100000000, 0.0022859400000000, -0.0016939600000000 ] - [ 0.0003420400000000, 0.0017817400000000, -0.0015195400000000 ] - [ -0.0097537300000000, -0.0385985500000000, -0.0417017800000000 ] - [ -0.0004771300000000, 0.0012996200000000, 0.0015627200000000 ] - [ -0.0009202900000000, 0.0032119300000000, 0.0015973200000000 ] - [ -0.0004898800000000, 0.0015940100000000, 0.0016393300000000 ] - [ -0.0005068600000000, 0.0048326000000000, 0.0029863100000000 ] - [ 0.0004999000000000, -0.0011000600000000, -0.0014154500000000 ] - [ 0.0007261800000000, -0.0024923600000000, -0.0017024100000000 ] - [ 0.0004939100000000, -0.0015914600000000, -0.0013203500000000 ] - [ -0.0008192100000000, -0.0012655800000000, 0.0017758700000000 ] - [ -0.0000836200000000, -0.0008921900000000, 0.0010472100000000 ] - [ 0.0000063000000000, -0.0021011300000000, 0.0007989700000000 ] - [ -0.0003635000000000, -0.0015787900000000, 0.0013772300000000 ] - [ -0.0033107100000000, -0.0032561000000000, -0.0007810900000000 ] - [ 0.0008964500000000, -0.0015744900000000, 0.0015104400000000 ] - [ 0.0099140400000000, -0.0047000700000000, 0.0001127300000000 ] - [ 0.0004348700000000, 0.0000322000000000, 0.0006762500000000 ] - [ 0.0005639400000000, -0.0047874900000000, 0.0027233700000000 ] - [ -0.0006460600000000, -0.0012232800000000, -0.0015625500000000 ] - [ 0.0112159600000000, -0.0151395000000000, -0.0170202500000000 ] - [ -0.0000820400000000, -0.0000790200000000, -0.0017906400000000 ] - [ -0.0017540400000000, 0.0059503200000000, 0.0016766900000000 ] - [ -0.0005602400000000, 0.0010796600000000, -0.0013281100000000 ] - [ 0.0013777600000000, -0.0011432800000000, -0.0019442600000000 ] - [ -0.0007511200000000, 0.0001020800000000, -0.0009056700000000 ] - [ 0.0000791500000000, 0.0027218500000000, 0.0011126300000000 ] - [ 0.0004612100000000, 0.0015790300000000, 0.0008065300000000 ] - [ 0.0038743000000000, -0.0018781200000000, -0.0012469800000000 ] - [ -0.0004722200000000, -0.0006775500000000, 0.0015714600000000 ] - [ 0.0024164500000000, 0.0005663100000000, 0.0030328200000000 ] - [ 0.0011376400000000, 0.0015383200000000, 0.0051678000000000 ] - [ 0.0023117000000000, 0.0002991300000000, 0.0029974300000000 ] - [ 0.0009515000000000, -0.0004820100000000, 0.0026339100000000 ] - [ 0.0009662400000000, 0.0005462600000000, -0.0045292800000000 ] - [ -0.0023303800000000, 0.0007192500000000, -0.0033167900000000 ] - [ -0.0030537500000000, -0.0003405000000000, -0.0031346000000000 ] - [ -0.0014730000000000, 0.0002555300000000, -0.0033801200000000 ] - [ -0.0026842000000000, 0.0013600600000000, -0.0037531800000000 ] - [ -0.0017730200000000, -0.0003893500000000, -0.0040217200000000 ] - [ -0.0017987500000000, -0.0019393100000000, -0.0045347800000000 ] - [ -0.0025004200000000, -0.0007447200000000, -0.0031362900000000 ] - [ 0.0012724600000000, 0.0019815800000000, 0.0048530500000000 ] - [ 0.0024117900000000, -0.0004283600000000, 0.0029635700000000 ] - [ 0.0021534500000000, -0.0016172500000000, 0.0039588200000000 ] - [ 0.0021497700000000, -0.0006180300000000, 0.0030977900000000 ] - [ 0.0026555600000000, 0.1070259700000000, 0.1016221700000000 ] - [ 0.0030596300000000, -0.0018676400000000, -0.0006766300000000 ] - [ 0.0032687200000000, -0.0043511900000000, -0.0013484000000000 ] - [ 0.0031311000000000, -0.0020130800000000, -0.0006989800000000 ] - [ -0.0020961200000000, -0.0003197400000000, 0.0001891200000000 ] - [ -0.0027712200000000, -0.0013036200000000, 0.0004138700000000 ] - [ -0.0029279900000000, -0.0027102800000000, 0.0007981200000000 ] - [ -0.0033144600000000, -0.0022686200000000, 0.0006115000000000 ] - [ -0.0056149500000000, -0.0574994400000000, -0.0555280300000000 ] - [ -0.0030832600000000, 0.0018902000000000, 0.0005492200000000 ] - [ -0.0027396000000000, 0.0010782300000000, 0.0027385100000000 ] - [ -0.0031223400000000, 0.0018504700000000, 0.0004567900000000 ] - [ 0.0032601400000000, 0.0020670100000000, -0.0008652200000000 ] - [ 0.0027395600000000, 0.0014752300000000, -0.0003805300000000 ] - [ 0.0034919400000000, 0.0016133200000000, -0.0007187700000000 ] - [ 0.0029835500000000, 0.0019949600000000, -0.0005939000000000 ]- atom: 89 displacement: [ -0.0062464646882355, 0.0000000000000000, 0.0078090766994970 ] forces: - [ 0.0021191100000000, 0.0023221600000000, -0.0006262400000000 ] - [ 0.0033194000000000, 0.0002046200000000, -0.0001797500000000 ] - [ 0.0031499500000000, -0.0050769800000000, -0.0045379800000000 ] - [ 0.0033303600000000, 0.0006087400000000, 0.0001321200000000 ] - [ -0.0028373600000000, 0.0007085700000000, 0.0007938300000000 ] - [ -0.0018520100000000, 0.0002004400000000, -0.0008096000000000 ] - [ -0.0012928700000000, -0.0017404300000000, 0.0006370300000000 ] - [ -0.0030944400000000, 0.0008461300000000, -0.0006120900000000 ] - [ -0.0031451900000000, -0.0006183300000000, -0.0010996400000000 ] - [ -0.0038580400000000, -0.0001488800000000, -0.0001630400000000 ] - [ -0.0030900600000000, -0.0016016600000000, -0.0012467700000000 ] - [ -0.0037496500000000, -0.0009431900000000, -0.0004428900000000 ] - [ 0.0042234200000000, -0.0015413100000000, 0.0004642400000000 ] - [ 0.0027152500000000, -0.0002853000000000, 0.0006148400000000 ] - [ 0.0038345100000000, -0.0006826600000000, 0.0003400700000000 ] - [ 0.0031822400000000, -0.0007292800000000, 0.0005321700000000 ] - [ -0.0000777900000000, 0.0017877400000000, 0.0016573800000000 ] - [ 0.0001233100000000, 0.0000128400000000, -0.0000677000000000 ] - [ 0.0042881500000000, -0.0024509500000000, 0.0004413600000000 ] - [ 0.0000387600000000, 0.0002798400000000, -0.0002703300000000 ] - [ -0.0003197200000000, -0.0005237600000000, -0.0009136500000000 ] - [ -0.0003262200000000, -0.0000495900000000, -0.0001887100000000 ] - [ 0.0007691800000000, -0.0005041800000000, -0.0001338300000000 ] - [ -0.0002414800000000, -0.0003034900000000, 0.0000530200000000 ] - [ -0.0012230800000000, 0.0026019200000000, 0.0014928100000000 ] - [ 0.0019675500000000, 0.0003205500000000, 0.0007145200000000 ] - [ 0.0004188200000000, 0.0003981900000000, 0.0028249700000000 ] - [ 0.0020523600000000, -0.0000822000000000, 0.0006417700000000 ] - [ 0.0013059600000000, 0.0004027400000000, -0.0054210900000000 ] - [ -0.0015834700000000, 0.0009019500000000, -0.0014726000000000 ] - [ -0.0014365900000000, 0.0011258200000000, -0.0013460600000000 ] - [ -0.0018194100000000, 0.0002502000000000, -0.0010712500000000 ] - [ -0.0011267500000000, -0.0004804000000000, -0.0011576800000000 ] - [ -0.0018879400000000, -0.0004045600000000, -0.0009064400000000 ] - [ 0.0008598900000000, 0.0005682400000000, -0.0032788700000000 ] - [ -0.0018701900000000, -0.0002861700000000, -0.0009557100000000 ] - [ 0.0030025700000000, -0.0001752900000000, 0.0000933000000000 ] - [ 0.0012623100000000, -0.0010597500000000, 0.0015162900000000 ] - [ 0.0024355700000000, 0.0000568500000000, 0.0001422400000000 ] - [ 0.0013328100000000, -0.0004840100000000, 0.0009567000000000 ] - [ 0.0022704500000000, 0.0017076100000000, -0.0020319900000000 ] - [ 0.0006735600000000, 0.0017069100000000, -0.0016209400000000 ] - [ 0.0007486200000000, 0.0017329700000000, -0.0008323000000000 ] - [ 0.0005204500000000, 0.0011075000000000, -0.0013564800000000 ] - [ 0.0045597800000000, 0.0282977100000000, 0.0362951500000000 ] - [ -0.0001598900000000, 0.0012523800000000, 0.0011239400000000 ] - [ -0.0015768300000000, 0.0020973800000000, 0.0029705900000000 ] - [ -0.0001685500000000, 0.0010779000000000, 0.0010825700000000 ] - [ 0.0027598200000000, -0.0039602000000000, -0.0067269300000000 ] - [ 0.0001207900000000, -0.0013976600000000, -0.0014665300000000 ] - [ 0.0003475700000000, -0.0008249900000000, -0.0019870500000000 ] - [ 0.0001731500000000, -0.0012870400000000, -0.0015798700000000 ] - [ 0.0004046700000000, -0.0009851100000000, 0.0005042400000000 ] - [ -0.0006541800000000, -0.0016675000000000, 0.0017403000000000 ] - [ 0.0015122800000000, -0.0009403200000000, -0.0006697500000000 ] - [ -0.0005177300000000, -0.0012815800000000, 0.0015557700000000 ] - [ -0.0008315000000000, -0.0031080800000000, -0.0027925600000000 ] - [ -0.0000196400000000, 0.0001085100000000, 0.0013050600000000 ] - [ -0.0080384400000000, 0.0036748800000000, 0.0013150300000000 ] - [ 0.0001270100000000, -0.0009407600000000, 0.0018318200000000 ] - [ 0.0012646500000000, -0.0050429900000000, -0.0013558000000000 ] - [ -0.0005493800000000, -0.0002036400000000, -0.0009130400000000 ] - [ -0.0124716100000000, 0.0148763500000000, 0.0173809700000000 ] - [ -0.0009608800000000, -0.0009414200000000, -0.0007295600000000 ] - [ -0.0059076800000000, 0.0032728700000000, 0.0037451800000000 ] - [ -0.0002614400000000, 0.0004109600000000, -0.0014018700000000 ] - [ -0.0022190400000000, 0.0014310600000000, -0.0004694700000000 ] - [ -0.0001622200000000, 0.0009195100000000, -0.0016966000000000 ] - [ 0.0002803800000000, 0.0000553700000000, 0.0039276900000000 ] - [ 0.0011043000000000, 0.0004726100000000, 0.0018506800000000 ] - [ -0.0019612500000000, 0.0023917500000000, 0.0030870200000000 ] - [ 0.0014306900000000, 0.0012890900000000, 0.0011779600000000 ] - [ 0.0017590300000000, 0.0005595600000000, 0.0039866200000000 ] - [ 0.0052365700000000, -0.0003523500000000, 0.0020013500000000 ] - [ 0.0019015300000000, 0.0005957800000000, 0.0039739500000000 ] - [ 0.0038329100000000, 0.0015744200000000, 0.0034516600000000 ] - [ -0.0049912400000000, 0.0012592200000000, -0.0034560400000000 ] - [ -0.0023596400000000, 0.0005071700000000, -0.0034905600000000 ] - [ -0.0025417200000000, -0.0007101600000000, -0.0046714900000000 ] - [ -0.0027622800000000, 0.0007544400000000, -0.0034391400000000 ] - [ -0.0019776800000000, -0.0011766000000000, -0.0013727700000000 ] - [ -0.0022989600000000, -0.0004696500000000, -0.0028243700000000 ] - [ -0.0022504900000000, 0.0004877600000000, -0.0018170800000000 ] - [ -0.0018493000000000, -0.0004557700000000, -0.0034345800000000 ] - [ 0.0030383000000000, -0.0021118700000000, 0.0009441700000000 ] - [ 0.0012586500000000, -0.0005063500000000, 0.0041761300000000 ] - [ 0.0025142200000000, 0.0002792700000000, 0.0025991600000000 ] - [ 0.0016815900000000, -0.0005657500000000, 0.0039692900000000 ] - [ 0.0143579600000000, -0.0819504600000000, -0.0988433900000000 ] - [ 0.0029382300000000, -0.0017852900000000, -0.0004224300000000 ] - [ 0.0031336800000000, -0.0011278500000000, -0.0018340100000000 ] - [ 0.0029105900000000, -0.0017230100000000, -0.0004185900000000 ] - [ -0.0047724900000000, -0.0027708100000000, 0.0013714300000000 ] - [ -0.0031642400000000, -0.0021718200000000, 0.0006177100000000 ] - [ -0.0036234600000000, -0.0017696400000000, 0.0007472500000000 ] - [ -0.0028936100000000, -0.0016764300000000, 0.0005136700000000 ] - [ -0.0061868100000000, 0.0453175200000000, 0.0563092300000000 ] - [ -0.0029664800000000, 0.0018697500000000, 0.0007234900000000 ] - [ -0.0013413600000000, 0.0003682700000000, 0.0004323700000000 ] - [ -0.0029403600000000, 0.0019172200000000, 0.0007668800000000 ] - [ 0.0025770900000000, 0.0015164900000000, 0.0000648900000000 ] - [ 0.0033807900000000, 0.0022155800000000, -0.0007563800000000 ] - [ 0.0024380500000000, 0.0014756100000000, 0.0003603100000000 ] - [ 0.0032237700000000, 0.0018985500000000, -0.0006387500000000 ]- atom: 89 displacement: [ 0.0062464646882355, 0.0000000000000000, -0.0078090766994970 ] forces: - [ 0.0042457200000000, -0.0013348300000000, 0.0011737400000000 ] - [ 0.0030449100000000, 0.0007948700000000, 0.0007433300000000 ] - [ 0.0032281700000000, 0.0060056100000000, 0.0050417200000000 ] - [ 0.0030341700000000, 0.0003886800000000, 0.0004267200000000 ] - [ -0.0035231000000000, 0.0002952000000000, -0.0013619200000000 ] - [ -0.0044998600000000, 0.0007895800000000, 0.0002515200000000 ] - [ -0.0050609800000000, 0.0027230400000000, -0.0011959800000000 ] - [ -0.0032672700000000, 0.0001515900000000, 0.0000543500000000 ] - [ -0.0032266400000000, -0.0003866900000000, 0.0005367500000000 ] - [ -0.0025052600000000, -0.0008393500000000, -0.0003888600000000 ] - [ -0.0032787700000000, 0.0006263100000000, 0.0007046000000000 ] - [ -0.0026186000000000, -0.0000551600000000, -0.0001145500000000 ] - [ 0.0021498100000000, 0.0005272800000000, 0.0001014000000000 ] - [ 0.0036527300000000, -0.0007114000000000, -0.0000570700000000 ] - [ 0.0025296900000000, -0.0003060700000000, 0.0002157300000000 ] - [ 0.0031832300000000, -0.0002686000000000, 0.0000270500000000 ] - [ 0.0000951800000000, -0.0014670000000000, -0.0016826500000000 ] - [ -0.0001188500000000, 0.0002996600000000, 0.0000715000000000 ] - [ -0.0042693100000000, 0.0027599100000000, -0.0004394600000000 ] - [ -0.0000362600000000, 0.0000362500000000, 0.0002737100000000 ] - [ 0.0003011400000000, 0.0001990800000000, 0.0009016800000000 ] - [ 0.0003283300000000, -0.0002636300000000, 0.0001912100000000 ] - [ -0.0007820200000000, 0.0001918200000000, 0.0001286200000000 ] - [ 0.0002424600000000, -0.0000152700000000, -0.0000507500000000 ] - [ 0.0048616500000000, -0.0018202400000000, 0.0005869100000000 ] - [ 0.0015979800000000, 0.0005054800000000, 0.0013161200000000 ] - [ 0.0031460400000000, 0.0004293700000000, -0.0008017700000000 ] - [ 0.0015145700000000, 0.0009027900000000, 0.0013855200000000 ] - [ -0.0048430300000000, 0.0004439600000000, 0.0033766600000000 ] - [ -0.0019789800000000, -0.0000791900000000, -0.0005524200000000 ] - [ -0.0021270500000000, -0.0003118700000000, -0.0006783300000000 ] - [ -0.0017427000000000, 0.0005757900000000, -0.0009565000000000 ] - [ -0.0024520500000000, -0.0003356800000000, -0.0008781600000000 ] - [ -0.0016743000000000, -0.0004218800000000, -0.0011234600000000 ] - [ -0.0043854600000000, -0.0013821300000000, 0.0012114400000000 ] - [ -0.0016927000000000, -0.0005384200000000, -0.0010725600000000 ] - [ 0.0005497600000000, -0.0006526700000000, 0.0019442700000000 ] - [ 0.0023012500000000, 0.0002295000000000, 0.0005183700000000 ] - [ 0.0011268500000000, -0.0008770800000000, 0.0018781300000000 ] - [ 0.0022312000000000, -0.0003396500000000, 0.0010713200000000 ] - [ -0.0015426500000000, 0.0009765900000000, -0.0007776000000000 ] - [ 0.0000484700000000, 0.0009719800000000, -0.0011743200000000 ] - [ -0.0000307100000000, 0.0009448300000000, -0.0019702400000000 ] - [ 0.0002018400000000, 0.0015677300000000, -0.0014386900000000 ] - [ -0.0056148800000000, -0.0266342700000000, -0.0344535000000000 ] - [ -0.0005608700000000, 0.0014267100000000, 0.0016752000000000 ] - [ 0.0008605000000000, 0.0005790700000000, -0.0001799000000000 ] - [ -0.0005513500000000, 0.0016013300000000, 0.0017168300000000 ] - [ -0.0020455700000000, 0.0013666700000000, 0.0040202800000000 ] - [ 0.0005994800000000, -0.0012815600000000, -0.0013303500000000 ] - [ 0.0003666800000000, -0.0018497800000000, -0.0008172800000000 ] - [ 0.0005466200000000, -0.0013886100000000, -0.0012169300000000 ] - [ -0.0011264500000000, -0.0016940200000000, 0.0022918900000000 ] - [ -0.0000647500000000, -0.0010106800000000, 0.0010582100000000 ] - [ -0.0022096100000000, -0.0017352800000000, 0.0034395400000000 ] - [ -0.0002004600000000, -0.0013978300000000, 0.0012444400000000 ] - [ 0.0018700700000000, 0.0018526400000000, 0.0054430200000000 ] - [ 0.0010359200000000, -0.0013585200000000, 0.0013108600000000 ] - [ 0.0090545200000000, -0.0049296300000000, 0.0013472900000000 ] - [ 0.0008941400000000, -0.0003198900000000, 0.0007856100000000 ] - [ -0.0023004100000000, 0.0038227900000000, -0.0012668800000000 ] - [ -0.0004808400000000, -0.0010569000000000, -0.0017127500000000 ] - [ 0.0113015900000000, -0.0162105000000000, -0.0200248800000000 ] - [ -0.0000634900000000, -0.0003163700000000, -0.0018941200000000 ] - [ 0.0047996300000000, -0.0019665700000000, -0.0062808400000000 ] - [ -0.0007680000000000, 0.0008481600000000, -0.0012208100000000 ] - [ 0.0012048100000000, -0.0001737800000000, -0.0021430200000000 ] - [ -0.0008651000000000, 0.0003394700000000, -0.0009254800000000 ] - [ 0.0007622400000000, 0.0012025500000000, -0.0012694000000000 ] - [ -0.0000827100000000, 0.0007782100000000, 0.0007694400000000 ] - [ 0.0030337700000000, -0.0011576000000000, -0.0004895200000000 ] - [ -0.0004033000000000, -0.0000242000000000, 0.0014410700000000 ] - [ 0.0025182600000000, 0.0005028900000000, 0.0028010900000000 ] - [ -0.0009488700000000, 0.0014013000000000, 0.0047868100000000 ] - [ 0.0023766300000000, 0.0004576900000000, 0.0028117600000000 ] - [ 0.0004574300000000, -0.0005055100000000, 0.0033345700000000 ] - [ 0.0006631700000000, -0.0001731600000000, -0.0033474200000000 ] - [ -0.0019198900000000, 0.0005510700000000, -0.0032958700000000 ] - [ -0.0017416200000000, 0.0017497300000000, -0.0021305600000000 ] - [ -0.0015179200000000, 0.0003066100000000, -0.0033485400000000 ] - [ -0.0022989700000000, 0.0001125100000000, -0.0054166500000000 ] - [ -0.0019720900000000, -0.0005853300000000, -0.0039676800000000 ] - [ -0.0020287700000000, -0.0015352900000000, -0.0049565700000000 ] - [ -0.0024304200000000, -0.0006064600000000, -0.0033542000000000 ] - [ 0.0012072200000000, 0.0010451000000000, 0.0058316600000000 ] - [ 0.0030099200000000, -0.0005517600000000, 0.0026115100000000 ] - [ 0.0017632800000000, -0.0013356300000000, 0.0041853500000000 ] - [ 0.0025913900000000, -0.0004954300000000, 0.0028215700000000 ] - [ -0.0082786100000000, 0.0781488800000000, 0.0977272900000000 ] - [ 0.0031361700000000, -0.0019595100000000, -0.0007430000000000 ] - [ 0.0029427200000000, -0.0026191000000000, 0.0006687500000000 ] - [ 0.0031634700000000, -0.0020215900000000, -0.0007469700000000 ] - [ -0.0013010700000000, -0.0009790600000000, -0.0002034800000000 ] - [ -0.0029131700000000, -0.0015740000000000, 0.0005450700000000 ] - [ -0.0024519900000000, -0.0019742600000000, 0.0004195900000000 ] - [ -0.0031825400000000, -0.0020674700000000, 0.0006494600000000 ] - [ 0.0004792300000000, -0.0404621400000000, -0.0543065500000000 ] - [ -0.0031096400000000, 0.0018766600000000, 0.0004400000000000 ] - [ -0.0047075300000000, 0.0033593600000000, 0.0007305500000000 ] - [ -0.0031354300000000, 0.0018272200000000, 0.0003981300000000 ] - [ 0.0035003400000000, 0.0022327600000000, -0.0012277500000000 ] - [ 0.0026917900000000, 0.0015277200000000, -0.0004104000000000 ] - [ 0.0036356700000000, 0.0022567200000000, -0.0015146700000000 ] - [ 0.0028511000000000, 0.0018477600000000, -0.0005279500000000 ]