# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67c067ec-3dad-4b73-bd76-d6b6e18fdba8/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 Ba2P7Cl / P2_1/m (11) / materials id 569613](https://mdr.nims.go.jp/datasets/b2002afb-4f59-46d0-a8ea-e463ffae570b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.276625830000000, 0.000000000000000, -0.003062350000000 ] # a - [ 0.000000000000000, 6.778218200000000, 0.000000000000000 ] # b - [ -1.064564200000000, 0.000000000000000, 11.611762049999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.771457150000000, 0.750000000000000, 0.954000870000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.566229340000000, 0.750000000000000, 0.347066720000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.228542850000000, 0.250000000000000, 0.045999130000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.433770660000000, 0.250000000000000, 0.652933280000000 ] mass: 137.327000 - symbol: P # 5 coordinates: [ 0.991067610000000, 0.750000000000000, 0.548016970000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.883192720000000, 0.002180440000000, 0.193687930000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.674795590000000, 0.250000000000000, 0.220793350000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.331602410000000, 0.750000000000000, 0.592651660000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.851319620000000, 0.576978690000000, 0.686001490000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.851319620000000, 0.923021310000000, 0.686001490000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.148680380000000, 0.076978690000000, 0.313998510000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.116807280000000, 0.997819560000000, 0.806312070000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.325204410000000, 0.750000000000000, 0.779206650000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.116807280000000, 0.502180440000000, 0.806312070000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.148680380000000, 0.423021310000000, 0.313998510000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.668397590000000, 0.250000000000000, 0.407348340000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.883192720000000, 0.497819560000000, 0.193687930000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.008932390000000, 0.250000000000000, 0.451983030000000 ] mass: 30.973762 - symbol: Cl # 19 coordinates: [ 0.638142740000000, 0.250000000000000, 0.911355840000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.361857260000000, 0.750000000000000, 0.088644160000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.159328397046225, 0.000000000000000, 0.014607198012536 ] # a* - [ 0.000000000000000, 0.147531396968011, 0.000000000000000 ] # b* - [ 0.000042019403652, 0.000000000000000, 0.086123426233388 ] # c*unit_cell: lattice: - [ 6.276625830000000, 0.000000000000000, -0.003062350000000 ] # a - [ 0.000000000000000, 6.778218200000000, 0.000000000000000 ] # b - [ -1.064564200000000, 0.000000000000000, 11.611762049999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.771457150000000, 0.750000000000000, 0.954000870000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.566229340000000, 0.750000000000000, 0.347066720000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.228542850000000, 0.250000000000000, 0.045999130000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.433770660000000, 0.250000000000000, 0.652933280000000 ] mass: 137.327000 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.991067610000000, 0.750000000000000, 0.548016970000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.883192720000000, 0.002180440000000, 0.193687930000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.674795590000000, 0.250000000000000, 0.220793350000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.331602410000000, 0.750000000000000, 0.592651660000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.851319620000000, 0.576978690000000, 0.686001490000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.851319620000000, 0.923021310000000, 0.686001490000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.148680380000000, 0.076978690000000, 0.313998510000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.116807280000000, 0.997819560000000, 0.806312070000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.325204410000000, 0.750000000000000, 0.779206650000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.116807280000000, 0.502180440000000, 0.806312070000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.148680380000000, 0.423021310000000, 0.313998510000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.668397590000000, 0.250000000000000, 0.407348340000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.883192720000000, 0.497819560000000, 0.193687930000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.008932390000000, 0.250000000000000, 0.451983030000000 ] mass: 30.973762 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.638142740000000, 0.250000000000000, 0.911355840000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.361857260000000, 0.750000000000000, 0.088644160000000 ] mass: 35.453000 reduced_to: 20supercell: lattice: - [ 12.553251660000001, 0.000000000000000, -0.006124700000000 ] # a - [ 0.000000000000000, 13.556436400000001, 0.000000000000000 ] # b - [ -1.064564200000000, 0.000000000000000, 11.611762049999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.385728575000000, 0.375000000000000, 0.954000870000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.885728575000000, 0.375000000000000, 0.954000870000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.385728575000000, 0.875000000000000, 0.954000870000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.885728575000000, 0.875000000000000, 0.954000870000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.283114670000000, 0.375000000000000, 0.347066720000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.783114670000000, 0.375000000000000, 0.347066720000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.283114670000000, 0.875000000000000, 0.347066720000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.783114670000000, 0.875000000000000, 0.347066720000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.114271425000000, 0.125000000000000, 0.045999130000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.614271425000000, 0.125000000000000, 0.045999130000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.114271425000000, 0.625000000000000, 0.045999130000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.614271425000000, 0.625000000000000, 0.045999130000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.216885330000000, 0.125000000000000, 0.652933280000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.716885330000000, 0.125000000000000, 0.652933280000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.216885330000000, 0.625000000000000, 0.652933280000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.716885330000000, 0.625000000000000, 0.652933280000000 ] mass: 137.327000 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.495533805000000, 0.375000000000000, 0.548016970000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.995533805000000, 0.375000000000000, 0.548016970000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.495533805000000, 0.875000000000000, 0.548016970000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.995533805000000, 0.875000000000000, 0.548016970000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.441596360000000, 0.001090220000000, 0.193687930000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.941596360000000, 0.001090220000000, 0.193687930000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.441596360000000, 0.501090220000000, 0.193687930000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.941596360000000, 0.501090220000000, 0.193687930000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.337397795000000, 0.125000000000000, 0.220793350000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.837397795000000, 0.125000000000000, 0.220793350000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.337397795000000, 0.625000000000000, 0.220793350000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.837397795000000, 0.625000000000000, 0.220793350000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.165801205000000, 0.375000000000000, 0.592651660000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.665801205000000, 0.375000000000000, 0.592651660000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.165801205000000, 0.875000000000000, 0.592651660000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.665801205000000, 0.875000000000000, 0.592651660000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.425659810000000, 0.288489345000000, 0.686001490000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.925659810000000, 0.288489345000000, 0.686001490000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.425659810000000, 0.788489345000000, 0.686001490000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.925659810000000, 0.788489345000000, 0.686001490000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.425659810000000, 0.461510655000000, 0.686001490000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.925659810000000, 0.461510655000000, 0.686001490000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.425659810000000, 0.961510655000000, 0.686001490000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.925659810000000, 0.961510655000000, 0.686001490000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.074340190000000, 0.038489345000000, 0.313998510000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.574340190000000, 0.038489345000000, 0.313998510000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.074340190000000, 0.538489345000000, 0.313998510000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.574340190000000, 0.538489345000000, 0.313998510000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.058403640000000, 0.498909780000000, 0.806312070000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.558403640000000, 0.498909780000000, 0.806312070000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.058403640000000, 0.998909780000000, 0.806312070000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.558403640000000, 0.998909780000000, 0.806312070000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.162602205000000, 0.375000000000000, 0.779206650000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.662602205000000, 0.375000000000000, 0.779206650000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.162602205000000, 0.875000000000000, 0.779206650000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.662602205000000, 0.875000000000000, 0.779206650000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.058403640000000, 0.251090220000000, 0.806312070000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.558403640000000, 0.251090220000000, 0.806312070000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.058403640000000, 0.751090220000000, 0.806312070000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.558403640000000, 0.751090220000000, 0.806312070000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.074340190000000, 0.211510655000000, 0.313998510000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.574340190000000, 0.211510655000000, 0.313998510000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.074340190000000, 0.711510655000000, 0.313998510000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.574340190000000, 0.711510655000000, 0.313998510000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.334198795000000, 0.125000000000000, 0.407348340000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.834198795000000, 0.125000000000000, 0.407348340000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.334198795000000, 0.625000000000000, 0.407348340000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.834198795000000, 0.625000000000000, 0.407348340000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.441596360000000, 0.248909780000000, 0.193687930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.941596360000000, 0.248909780000000, 0.193687930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.441596360000000, 0.748909780000000, 0.193687930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.941596360000000, 0.748909780000000, 0.193687930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.004466195000000, 0.125000000000000, 0.451983030000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.504466195000000, 0.125000000000000, 0.451983030000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.004466195000000, 0.625000000000000, 0.451983030000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.504466195000000, 0.625000000000000, 0.451983030000000 ] mass: 30.973762 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.319071370000000, 0.125000000000000, 0.911355840000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.819071370000000, 0.125000000000000, 0.911355840000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.319071370000000, 0.625000000000000, 0.911355840000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.819071370000000, 0.625000000000000, 0.911355840000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.180928630000000, 0.375000000000000, 0.088644160000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.680928630000000, 0.375000000000000, 0.088644160000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.180928630000000, 0.875000000000000, 0.088644160000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.680928630000000, 0.875000000000000, 0.088644160000000 ] mass: 35.453000 reduced_to: 77born_effective_charge:- # 1 (Ba) - [ 2.647338030000000, 0.000000000000000, -0.451040900000000 ] - [ 0.000000000000000, 2.321571480000000, 0.000000000000000 ] - [ -0.341503630000000, 0.000000000000000, 4.050196580000000 ]- # 2 (Ba) - [ 2.989519380000000, 0.000000000000000, -0.234250890000000 ] - [ 0.000000000000000, 3.421999210000000, 0.000000000000000 ] - [ 0.064516490000000, 0.000000000000000, 2.367198960000000 ]- # 3 (Ba) - [ 2.647338030000000, 0.000000000000000, -0.451040900000000 ] - [ 0.000000000000000, 2.321571480000000, 0.000000000000000 ] - [ -0.341503630000000, 0.000000000000000, 4.050196580000000 ]- # 4 (Ba) - [ 2.989519380000000, 0.000000000000000, -0.234250890000000 ] - [ 0.000000000000000, 3.421999210000000, 0.000000000000000 ] - [ 0.064516490000000, 0.000000000000000, 2.367198960000000 ]- # 5 (P) - [ 0.138803300000000, 0.000000000000000, 0.071997990000000 ] - [ 0.000000000000000, 0.154472800000000, 0.000000000000000 ] - [ -0.129889810000000, 0.000000000000000, -0.648931250000000 ]- # 6 (P) - [ -1.098911380000000, -0.344267270000000, 0.196270000000000 ] - [ -0.072308550000000, -1.223666740000000, -0.303604610000000 ] - [ 0.075711580000000, -0.128669830000000, -1.284771600000000 ]- # 7 (P) - [ -0.350662390000000, 0.000000000000000, -0.652205560000000 ] - [ 0.000000000000000, 0.154087090000000, 0.000000000000000 ] - [ -0.466002410000000, 0.000000000000000, 0.243302870000000 ]- # 8 (P) - [ -0.855709290000000, 0.000000000000000, 0.186714280000000 ] - [ 0.000000000000000, -1.018418370000000, 0.000000000000000 ] - [ 0.133822020000000, 0.000000000000000, -1.182213830000000 ]- # 9 (P) - [ -0.311349290000000, -0.631583820000000, 0.336778400000000 ] - [ -0.708326400000000, -0.532866010000000, 0.009224450000000 ] - [ 0.285016640000000, -0.062233020000000, -0.126936890000000 ]- # 10 (P) - [ -0.311349290000000, 0.631583820000000, 0.336778400000000 ] - [ 0.708326400000000, -0.532866010000000, -0.009224450000000 ] - [ 0.285016640000000, 0.062233020000000, -0.126936890000000 ]- # 11 (P) - [ -0.311349290000000, 0.631583820000000, 0.336778400000000 ] - [ 0.708326400000000, -0.532866010000000, -0.009224450000000 ] - [ 0.285016640000000, 0.062233020000000, -0.126936890000000 ]- # 12 (P) - [ -1.098911380000000, -0.344267270000000, 0.196270000000000 ] - [ -0.072308550000000, -1.223666740000000, -0.303604610000000 ] - [ 0.075711580000000, -0.128669830000000, -1.284771600000000 ]- # 13 (P) - [ -0.350662390000000, 0.000000000000000, -0.652205560000000 ] - [ 0.000000000000000, 0.154087090000000, 0.000000000000000 ] - [ -0.466002410000000, 0.000000000000000, 0.243302870000000 ]- # 14 (P) - [ -1.098911380000000, 0.344267270000000, 0.196270000000000 ] - [ 0.072308550000000, -1.223666740000000, 0.303604610000000 ] - [ 0.075711580000000, 0.128669830000000, -1.284771600000000 ]- # 15 (P) - [ -0.311349290000000, -0.631583820000000, 0.336778400000000 ] - [ -0.708326400000000, -0.532866010000000, 0.009224450000000 ] - [ 0.285016640000000, -0.062233020000000, -0.126936890000000 ]- # 16 (P) - [ -0.855709290000000, 0.000000000000000, 0.186714280000000 ] - [ 0.000000000000000, -1.018418370000000, 0.000000000000000 ] - [ 0.133822020000000, 0.000000000000000, -1.182213830000000 ]- # 17 (P) - [ -1.098911380000000, 0.344267270000000, 0.196270000000000 ] - [ 0.072308550000000, -1.223666740000000, 0.303604610000000 ] - [ 0.075711580000000, 0.128669830000000, -1.284771600000000 ]- # 18 (P) - [ 0.138803300000000, 0.000000000000000, 0.071997990000000 ] - [ 0.000000000000000, 0.154472800000000, 0.000000000000000 ] - [ -0.129889810000000, 0.000000000000000, -0.648931250000000 ]- # 19 (Cl) - [ -1.748767690000000, 0.000000000000000, 0.012688290000000 ] - [ 0.000000000000000, -1.520646710000000, 0.000000000000000 ] - [ 0.017600880000000, 0.000000000000000, -2.006136360000000 ]- # 20 (Cl) - [ -1.748767690000000, 0.000000000000000, 0.012688290000000 ] - [ 0.000000000000000, -1.520646710000000, 0.000000000000000 ] - [ 0.017600880000000, 0.000000000000000, -2.006136360000000 ]dielectric_constant: - [ 7.155748300000000, 0.000000000000000, -0.118767900000000 ] - [ 0.000000000000000, 7.903608610000000, 0.000000000000000 ] - [ -0.118781400000000, 0.000000000000000, 6.759343220000000 ]displacements:- atom: 1 displacement: [ 0.0099999988097804, 0.0000000000000000, -0.0000048789743382 ] forces: - [ -0.0336124100000000, 0.0000000000000000, -0.0089201700000000 ] - [ 0.0079944900000000, 0.0000000000000000, -0.0161184200000000 ] - [ 0.0041765700000000, 0.0000000000000000, -0.0158457700000000 ] - [ 0.0050888400000000, 0.0000000000000000, -0.0155914400000000 ] - [ -0.0082885800000000, 0.0000000000000000, -0.0209254000000000 ] - [ -0.0053815800000000, 0.0000000000000000, -0.0169552900000000 ] - [ -0.0068967400000000, 0.0000000000000000, -0.0181914900000000 ] - [ -0.0062217700000000, 0.0000000000000000, -0.0181334000000000 ] - [ -0.0034092900000000, 0.0025903200000000, 0.0150865400000000 ] - [ -0.0035644400000000, -0.0032390900000000, 0.0166377600000000 ] - [ -0.0034092900000000, -0.0025903200000000, 0.0150865400000000 ] - [ -0.0035644400000000, 0.0032390900000000, 0.0166377600000000 ] - [ 0.0058171100000000, 0.0004727900000000, 0.0190841800000000 ] - [ 0.0075372600000000, -0.0004489500000000, 0.0178193800000000 ] - [ 0.0058171100000000, -0.0004727900000000, 0.0190841800000000 ] - [ 0.0075372600000000, 0.0004489500000000, 0.0178193800000000 ] - [ -0.0004165300000000, 0.0000000000000000, 0.0165071200000000 ] - [ -0.0022951100000000, 0.0000000000000000, 0.0131460900000000 ] - [ -0.0011317700000000, 0.0000000000000000, 0.0143384200000000 ] - [ -0.0013516600000000, 0.0000000000000000, 0.0141185400000000 ] - [ -0.0067942900000000, 0.0708496500000000, 0.0252924800000000 ] - [ -0.0072535900000000, 0.0700924200000000, 0.0249401000000000 ] - [ -0.0060312900000000, 0.0707760200000000, 0.0268692800000000 ] - [ -0.0073209800000000, 0.0705253600000000, 0.0248237600000000 ] - [ 0.0152575400000000, -0.0005909200000000, -0.0138113700000000 ] - [ 0.0158980400000000, 0.0001386800000000, -0.0130945500000000 ] - [ 0.0152575400000000, 0.0005909200000000, -0.0138113700000000 ] - [ 0.0158980400000000, -0.0001386800000000, -0.0130945500000000 ] - [ -0.0143654700000000, 0.0000000000000000, -0.0075266200000000 ] - [ -0.0131918600000000, 0.0000000000000000, -0.0076457600000000 ] - [ -0.0136083700000000, 0.0000000000000000, -0.0081106600000000 ] - [ -0.0134313100000000, 0.0000000000000000, -0.0079897300000000 ] - [ 0.0069771000000000, 0.0008827100000000, -0.0075216400000000 ] - [ 0.0077804800000000, -0.0004210300000000, -0.0051232700000000 ] - [ 0.0078166700000000, -0.0000055300000000, -0.0050608500000000 ] - [ 0.0080392100000000, -0.0000701100000000, -0.0049788600000000 ] - [ 0.0069771000000000, -0.0008827100000000, -0.0075216400000000 ] - [ 0.0077804800000000, 0.0004210300000000, -0.0051232700000000 ] - [ 0.0078166700000000, 0.0000055300000000, -0.0050608500000000 ] - [ 0.0080392100000000, 0.0000701100000000, -0.0049788600000000 ] - [ -0.0082139300000000, 0.0000838700000000, 0.0049286000000000 ] - [ -0.0076563800000000, -0.0001112600000000, 0.0052161300000000 ] - [ -0.0079607900000000, -0.0000960200000000, 0.0052632000000000 ] - [ -0.0076348400000000, 0.0003543600000000, 0.0049980300000000 ] - [ 0.0070018400000000, -0.0711053400000000, -0.0255407200000000 ] - [ 0.0124691600000000, -0.0662154900000000, -0.0284478500000000 ] - [ 0.0070441200000000, -0.0703395800000000, -0.0251249000000000 ] - [ 0.0069787600000000, -0.0705205400000000, -0.0249376300000000 ] - [ -0.0043880300000000, 0.0000000000000000, 0.0220024700000000 ] - [ -0.0141292900000000, 0.0000000000000000, 0.0123128100000000 ] - [ -0.0159506700000000, 0.0000000000000000, 0.0132994000000000 ] - [ -0.0154324700000000, 0.0000000000000000, 0.0129785800000000 ] - [ 0.0070018400000000, 0.0711053400000000, -0.0255407200000000 ] - [ 0.0124691600000000, 0.0662154900000000, -0.0284478500000000 ] - [ 0.0070441200000000, 0.0703395800000000, -0.0251249000000000 ] - [ 0.0069787600000000, 0.0705205400000000, -0.0249376300000000 ] - [ -0.0079607900000000, 0.0000960200000000, 0.0052632000000000 ] - [ -0.0076348400000000, -0.0003543600000000, 0.0049980300000000 ] - [ -0.0082139300000000, -0.0000838700000000, 0.0049286000000000 ] - [ -0.0076563800000000, 0.0001112600000000, 0.0052161300000000 ] - [ 0.0139012200000000, 0.0002665100000000, 0.0075774700000000 ] - [ 0.0132385200000000, -0.0001105200000000, 0.0082552600000000 ] - [ 0.0139012200000000, -0.0002665100000000, 0.0075774700000000 ] - [ 0.0132385200000000, 0.0001105200000000, 0.0082552600000000 ] - [ -0.0060312900000000, -0.0707760200000000, 0.0268692800000000 ] - [ -0.0073209800000000, -0.0705253600000000, 0.0248237600000000 ] - [ -0.0067942900000000, -0.0708496500000000, 0.0252924800000000 ] - [ -0.0072535900000000, -0.0700924200000000, 0.0249401000000000 ] - [ 0.0013010000000000, 0.0001231500000000, -0.0142901100000000 ] - [ 0.0014383400000000, -0.0001452800000000, -0.0143659900000000 ] - [ 0.0013010000000000, -0.0001231500000000, -0.0142901100000000 ] - [ 0.0014383400000000, 0.0001452800000000, -0.0143659900000000 ] - [ 0.0023760600000000, -0.0012011400000000, -0.0096801300000000 ] - [ 0.0001084800000000, 0.0001166300000000, -0.0094641900000000 ] - [ 0.0023760600000000, 0.0012011400000000, -0.0096801300000000 ] - [ 0.0001084800000000, -0.0001166300000000, -0.0094641900000000 ] - [ 0.0083087100000000, 0.0000000000000000, 0.0060893600000000 ] - [ -0.0043056400000000, 0.0000000000000000, 0.0074694700000000 ] - [ -0.0005588600000000, 0.0000000000000000, 0.0095836800000000 ] - [ -0.0008926600000000, 0.0000000000000000, 0.0094080200000000 ]- atom: 1 displacement: [ -0.0099999988097804, 0.0000000000000000, 0.0000048789743382 ] forces: - [ 0.0437177500000000, 0.0000000000000000, -0.0221386700000000 ] - [ 0.0016373700000000, 0.0000000000000000, -0.0151945800000000 ] - [ 0.0054524700000000, 0.0000000000000000, -0.0154613300000000 ] - [ 0.0045415100000000, 0.0000000000000000, -0.0157167700000000 ] - [ -0.0047737200000000, 0.0000000000000000, -0.0153959200000000 ] - [ -0.0076988100000000, 0.0000000000000000, -0.0193623000000000 ] - [ -0.0061754400000000, 0.0000000000000000, -0.0181401600000000 ] - [ -0.0068590700000000, 0.0000000000000000, -0.0181960100000000 ] - [ -0.0062257700000000, -0.0026153300000000, 0.0162236200000000 ] - [ -0.0060695900000000, 0.0032150800000000, 0.0146772900000000 ] - [ -0.0062257700000000, 0.0026153300000000, 0.0162236200000000 ] - [ -0.0060695900000000, -0.0032150800000000, 0.0146772900000000 ] - [ 0.0072652600000000, -0.0004772700000000, 0.0172481500000000 ] - [ 0.0055319200000000, 0.0004518100000000, 0.0185100700000000 ] - [ 0.0072652600000000, 0.0004772700000000, 0.0172481500000000 ] - [ 0.0055319200000000, -0.0004518100000000, 0.0185100700000000 ] - [ -0.0020346200000000, 0.0000000000000000, 0.0119518700000000 ] - [ -0.0001782100000000, 0.0000000000000000, 0.0153205500000000 ] - [ -0.0013366800000000, 0.0000000000000000, 0.0141223200000000 ] - [ -0.0011146000000000, 0.0000000000000000, 0.0143412800000000 ] - [ -0.0072409400000000, 0.0699335600000000, 0.0247130800000000 ] - [ -0.0067811700000000, 0.0706958900000000, 0.0250659600000000 ] - [ -0.0080042300000000, 0.0699987700000000, 0.0231196200000000 ] - [ -0.0067149800000000, 0.0702612300000000, 0.0251811600000000 ] - [ 0.0163052200000000, 0.0005953700000000, -0.0125914900000000 ] - [ 0.0156555800000000, -0.0001397200000000, -0.0133088900000000 ] - [ 0.0163052200000000, -0.0005953700000000, -0.0125914900000000 ] - [ 0.0156555800000000, 0.0001397200000000, -0.0133088900000000 ] - [ -0.0127819000000000, 0.0000000000000000, -0.0085191500000000 ] - [ -0.0139543000000000, 0.0000000000000000, -0.0084192300000000 ] - [ -0.0135369100000000, 0.0000000000000000, -0.0079359000000000 ] - [ -0.0137123800000000, 0.0000000000000000, -0.0080573900000000 ] - [ 0.0088958200000000, -0.0009167400000000, -0.0023877300000000 ] - [ 0.0080976800000000, 0.0003819900000000, -0.0048068100000000 ] - [ 0.0080704100000000, -0.0000405200000000, -0.0048629400000000 ] - [ 0.0078460000000000, 0.0000249300000000, -0.0049437300000000 ] - [ 0.0088958200000000, 0.0009167400000000, -0.0023877300000000 ] - [ 0.0080976800000000, -0.0003819900000000, -0.0048068100000000 ] - [ 0.0080704100000000, 0.0000405200000000, -0.0048629400000000 ] - [ 0.0078460000000000, -0.0000249300000000, -0.0049437300000000 ] - [ -0.0076720700000000, -0.0001282300000000, 0.0049936900000000 ] - [ -0.0082308500000000, 0.0000643700000000, 0.0047067500000000 ] - [ -0.0079227000000000, 0.0000489100000000, 0.0046585900000000 ] - [ -0.0082669600000000, -0.0003967200000000, 0.0049280100000000 ] - [ 0.0070336800000000, -0.0696837100000000, -0.0244631800000000 ] - [ 0.0017148600000000, -0.0744356500000000, -0.0216944500000000 ] - [ 0.0069913600000000, -0.0704478900000000, -0.0248819300000000 ] - [ 0.0070578100000000, -0.0702647200000000, -0.0250674600000000 ] - [ -0.0274252800000000, 0.0000000000000000, 0.0041412700000000 ] - [ -0.0174242300000000, 0.0000000000000000, 0.0140959500000000 ] - [ -0.0156021000000000, 0.0000000000000000, 0.0131046500000000 ] - [ -0.0161230100000000, 0.0000000000000000, 0.0134254200000000 ] - [ 0.0070336800000000, 0.0696837100000000, -0.0244631800000000 ] - [ 0.0017148600000000, 0.0744356500000000, -0.0216944500000000 ] - [ 0.0069913600000000, 0.0704478900000000, -0.0248819300000000 ] - [ 0.0070578100000000, 0.0702647200000000, -0.0250674600000000 ] - [ -0.0079227000000000, -0.0000489100000000, 0.0046585900000000 ] - [ -0.0082669600000000, 0.0003967200000000, 0.0049280100000000 ] - [ -0.0076720700000000, 0.0001282300000000, 0.0049936900000000 ] - [ -0.0082308500000000, -0.0000643700000000, 0.0047067500000000 ] - [ 0.0132444500000000, -0.0002669300000000, 0.0084747400000000 ] - [ 0.0139073200000000, 0.0001126600000000, 0.0077904900000000 ] - [ 0.0132444500000000, 0.0002669300000000, 0.0084747400000000 ] - [ 0.0139073200000000, -0.0001126600000000, 0.0077904900000000 ] - [ -0.0080042300000000, -0.0699987700000000, 0.0231196200000000 ] - [ -0.0067149800000000, -0.0702612300000000, 0.0251811600000000 ] - [ -0.0072409400000000, -0.0699335600000000, 0.0247130800000000 ] - [ -0.0067811700000000, -0.0706958900000000, 0.0250659600000000 ] - [ 0.0011644500000000, -0.0001241600000000, -0.0141696800000000 ] - [ 0.0010308300000000, 0.0001404200000000, -0.0140838300000000 ] - [ 0.0011644500000000, 0.0001241600000000, -0.0141696800000000 ] - [ 0.0010308300000000, -0.0001404200000000, -0.0140838300000000 ] - [ -0.0009638900000000, 0.0011906100000000, -0.0092460200000000 ] - [ 0.0013182800000000, -0.0001135600000000, -0.0094573100000000 ] - [ -0.0009638900000000, -0.0011906100000000, -0.0092460200000000 ] - [ 0.0013182800000000, 0.0001135600000000, -0.0094573100000000 ] - [ -0.0101584800000000, 0.0000000000000000, 0.0130953000000000 ] - [ 0.0028639400000000, 0.0000000000000000, 0.0114317900000000 ] - [ -0.0008684900000000, 0.0000000000000000, 0.0093400700000000 ] - [ -0.0005303400000000, 0.0000000000000000, 0.0095154700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0046753800000000, -0.0246419000000000, -0.0156898200000000 ] - [ 0.0048173800000000, -0.0001800700000000, -0.0156529500000000 ] - [ 0.0048169800000000, 0.0031825900000000, -0.0156531900000000 ] - [ 0.0048151500000000, 0.0001994300000000, -0.0156528500000000 ] - [ -0.0065408900000000, -0.0011575600000000, -0.0181710400000000 ] - [ -0.0065384000000000, -0.0004587700000000, -0.0181645700000000 ] - [ -0.0065384300000000, 0.0008875400000000, -0.0181653800000000 ] - [ -0.0065378000000000, 0.0005144200000000, -0.0181657600000000 ] - [ -0.0022245000000000, 0.0005328300000000, 0.0145645200000000 ] - [ -0.0080259600000000, 0.0023338300000000, 0.0149877300000000 ] - [ -0.0074289400000000, 0.0005308300000000, 0.0167548500000000 ] - [ -0.0015708300000000, 0.0023512000000000, 0.0163317800000000 ] - [ 0.0073731800000000, 0.0002111300000000, 0.0198411200000000 ] - [ 0.0063295700000000, -0.0000860200000000, 0.0179402100000000 ] - [ 0.0056983700000000, 0.0002089500000000, 0.0164735800000000 ] - [ 0.0067424500000000, -0.0000929700000000, 0.0183916000000000 ] - [ -0.0012276700000000, -0.0008615700000000, 0.0142261000000000 ] - [ -0.0012371500000000, 0.0001990400000000, 0.0142285200000000 ] - [ -0.0012334100000000, 0.0002496000000000, 0.0142297400000000 ] - [ -0.0012334300000000, -0.0000700900000000, 0.0142300300000000 ] - [ -0.0067903600000000, 0.0701230400000000, 0.0253853000000000 ] - [ -0.0071474000000000, 0.0703469900000000, 0.0251967200000000 ] - [ -0.0064279700000000, 0.0740880400000000, 0.0304871600000000 ] - [ -0.0068971700000000, 0.0704687100000000, 0.0248108900000000 ] - [ 0.0159582300000000, 0.0010210400000000, -0.0135551400000000 ] - [ 0.0156790000000000, -0.0000014200000000, -0.0132637100000000 ] - [ 0.0155966100000000, 0.0010245000000000, -0.0128412000000000 ] - [ 0.0158759800000000, -0.0000024300000000, -0.0131393100000000 ] - [ -0.0135734100000000, 0.0003660800000000, -0.0080207900000000 ] - [ -0.0135737500000000, 0.0014880200000000, -0.0080266600000000 ] - [ -0.0135718800000000, -0.0002857900000000, -0.0080232400000000 ] - [ -0.0135737400000000, -0.0004104800000000, -0.0080223800000000 ] - [ 0.0079852900000000, 0.0017196100000000, -0.0024681400000000 ] - [ 0.0085854300000000, 0.0004165800000000, -0.0046303900000000 ] - [ 0.0078492900000000, -0.0001628100000000, -0.0048313300000000 ] - [ 0.0076051400000000, -0.0003163800000000, -0.0051710900000000 ] - [ 0.0079086200000000, 0.0017581800000000, -0.0074628000000000 ] - [ 0.0072959700000000, 0.0004611400000000, -0.0052969400000000 ] - [ 0.0080373000000000, -0.0001154400000000, -0.0050893700000000 ] - [ 0.0082819700000000, -0.0002708600000000, -0.0047517200000000 ] - [ -0.0078505500000000, 0.0000242900000000, 0.0050195600000000 ] - [ -0.0076759300000000, -0.0006339200000000, 0.0051307700000000 ] - [ -0.0080347000000000, -0.0000426100000000, 0.0049060200000000 ] - [ -0.0066573300000000, 0.0002595100000000, 0.0052411000000000 ] - [ 0.0069892200000000, -0.0705720100000000, -0.0252781500000000 ] - [ 0.0117458600000000, -0.0658532500000000, -0.0292314500000000 ] - [ 0.0068636900000000, -0.0703478600000000, -0.0250625400000000 ] - [ 0.0068922100000000, -0.0707425800000000, -0.0250041800000000 ] - [ -0.0157554800000000, 0.0002320000000000, 0.0132168100000000 ] - [ -0.0157817600000000, -0.0021970700000000, 0.0132095600000000 ] - [ -0.0157773900000000, 0.0000374800000000, 0.0132017700000000 ] - [ -0.0157782700000000, 0.0002505500000000, 0.0132032300000000 ] - [ 0.0070499200000000, 0.0702199300000000, -0.0247300800000000 ] - [ 0.0023891500000000, 0.0748923900000000, -0.0208691000000000 ] - [ 0.0071746200000000, 0.0704387100000000, -0.0249420000000000 ] - [ 0.0071428600000000, 0.0700435300000000, -0.0250015200000000 ] - [ -0.0078515100000000, 0.0000034700000000, 0.0050170200000000 ] - [ -0.0092340700000000, 0.0002968400000000, 0.0046886300000000 ] - [ -0.0080349400000000, 0.0000708500000000, 0.0049034200000000 ] - [ -0.0082095000000000, -0.0005917300000000, 0.0047940300000000 ] - [ 0.0137371200000000, -0.0002868100000000, 0.0082465800000000 ] - [ 0.0136545400000000, 0.0000448300000000, 0.0080835000000000 ] - [ 0.0134062500000000, -0.0002851600000000, 0.0078051700000000 ] - [ 0.0134887300000000, 0.0000464100000000, 0.0079641100000000 ] - [ -0.0075753500000000, -0.0667339100000000, 0.0196267800000000 ] - [ -0.0071378300000000, -0.0703199400000000, 0.0251935300000000 ] - [ -0.0072475800000000, -0.0706633200000000, 0.0246151700000000 ] - [ -0.0068884900000000, -0.0704396400000000, 0.0248086300000000 ] - [ 0.0011306900000000, -0.0000185400000000, -0.0142289600000000 ] - [ 0.0014713100000000, -0.0002869400000000, -0.0134118000000000 ] - [ 0.0013367500000000, -0.0000185500000000, -0.0142307600000000 ] - [ 0.0009937600000000, -0.0002832400000000, -0.0150434700000000 ] - [ -0.0004863400000000, -0.0022543100000000, -0.0102597400000000 ] - [ 0.0008594800000000, 0.0000044600000000, -0.0096039800000000 ] - [ 0.0019013200000000, -0.0021323300000000, -0.0086759900000000 ] - [ 0.0005648500000000, 0.0000062400000000, -0.0093176300000000 ] - [ -0.0007119300000000, 0.0020832800000000, 0.0094624100000000 ] - [ -0.0007131300000000, 0.0012706600000000, 0.0094615100000000 ] - [ -0.0007115800000000, -0.0006703500000000, 0.0094607100000000 ] - [ -0.0007128300000000, -0.0004201100000000, 0.0094612800000000 ]- atom: 1 displacement: [ -0.0009129693418687, 0.0000000000000000, 0.0099582371422259 ] forces: - [ 0.0148453300000000, 0.0000000000000000, -0.0603949900000000 ] - [ 0.0040650400000000, 0.0000000000000000, -0.0174704400000000 ] - [ 0.0046781700000000, 0.0000000000000000, -0.0164094700000000 ] - [ 0.0048534900000000, 0.0000000000000000, -0.0159756900000000 ] - [ -0.0072127700000000, 0.0000000000000000, -0.0141147000000000 ] - [ -0.0066794900000000, 0.0000000000000000, -0.0166591400000000 ] - [ -0.0070083300000000, 0.0000000000000000, -0.0178219200000000 ] - [ -0.0060502800000000, 0.0000000000000000, -0.0180146500000000 ] - [ -0.0055068600000000, -0.0013277600000000, 0.0147041200000000 ] - [ -0.0039589600000000, -0.0003702400000000, 0.0138053700000000 ] - [ -0.0055068600000000, 0.0013277600000000, 0.0147041200000000 ] - [ -0.0039589600000000, 0.0003702400000000, 0.0138053700000000 ] - [ 0.0069923200000000, 0.0012690600000000, 0.0190117200000000 ] - [ 0.0060300500000000, 0.0016052900000000, 0.0190970100000000 ] - [ 0.0069923200000000, -0.0012690600000000, 0.0190117200000000 ] - [ 0.0060300500000000, -0.0016052900000000, 0.0190970100000000 ] - [ 0.0001577900000000, 0.0000000000000000, 0.0137994600000000 ] - [ -0.0013316200000000, 0.0000000000000000, 0.0147988100000000 ] - [ -0.0009531300000000, 0.0000000000000000, 0.0142063600000000 ] - [ -0.0012054100000000, 0.0000000000000000, 0.0142817100000000 ] - [ -0.0072258300000000, 0.0707046500000000, 0.0244235200000000 ] - [ -0.0069209900000000, 0.0703467600000000, 0.0248681000000000 ] - [ -0.0051669100000000, 0.0774524600000000, 0.0332585100000000 ] - [ -0.0068309100000000, 0.0703369400000000, 0.0249763500000000 ] - [ 0.0146185000000000, -0.0011669500000000, -0.0130449400000000 ] - [ 0.0158709000000000, -0.0001518600000000, -0.0131216600000000 ] - [ 0.0146185000000000, 0.0011669500000000, -0.0130449400000000 ] - [ 0.0158709000000000, 0.0001518600000000, -0.0131216600000000 ] - [ -0.0129716900000000, 0.0000000000000000, -0.0081006800000000 ] - [ -0.0121027900000000, 0.0000000000000000, -0.0099627500000000 ] - [ -0.0134905500000000, 0.0000000000000000, -0.0082296700000000 ] - [ -0.0135944800000000, 0.0000000000000000, -0.0084409600000000 ] - [ 0.0043524400000000, 0.0052017400000000, -0.0005392900000000 ] - [ 0.0067586500000000, -0.0001371800000000, -0.0051737600000000 ] - [ 0.0079205400000000, -0.0002163600000000, -0.0046715600000000 ] - [ 0.0079444400000000, -0.0000355700000000, -0.0048775500000000 ] - [ 0.0043524400000000, -0.0052017400000000, -0.0005392900000000 ] - [ 0.0067586500000000, 0.0001371800000000, -0.0051737600000000 ] - [ 0.0079205400000000, 0.0002163600000000, -0.0046715600000000 ] - [ 0.0079444400000000, 0.0000355700000000, -0.0048775500000000 ] - [ -0.0080802200000000, -0.0000554500000000, 0.0048620600000000 ] - [ -0.0088127100000000, 0.0012789000000000, 0.0044933300000000 ] - [ -0.0081092500000000, -0.0000946000000000, 0.0049526500000000 ] - [ -0.0065439600000000, -0.0005712000000000, 0.0063175100000000 ] - [ 0.0071366800000000, -0.0712564600000000, -0.0253996700000000 ] - [ 0.0045680500000000, -0.0730769100000000, -0.0215825400000000 ] - [ 0.0070804600000000, -0.0704034100000000, -0.0249805200000000 ] - [ 0.0069900000000000, -0.0704757600000000, -0.0252700400000000 ] - [ -0.0084325100000000, 0.0000000000000000, 0.0192796900000000 ] - [ -0.0165674600000000, 0.0000000000000000, 0.0145735600000000 ] - [ -0.0158653300000000, 0.0000000000000000, 0.0133051200000000 ] - [ -0.0161716300000000, 0.0000000000000000, 0.0134058900000000 ] - [ 0.0071366800000000, 0.0712564600000000, -0.0253996700000000 ] - [ 0.0045680500000000, 0.0730769100000000, -0.0215825400000000 ] - [ 0.0070804600000000, 0.0704034100000000, -0.0249805200000000 ] - [ 0.0069900000000000, 0.0704757600000000, -0.0252700400000000 ] - [ -0.0081092500000000, 0.0000946000000000, 0.0049526500000000 ] - [ -0.0065439600000000, 0.0005712000000000, 0.0063175100000000 ] - [ -0.0080802200000000, 0.0000554500000000, 0.0048620600000000 ] - [ -0.0088127100000000, -0.0012789000000000, 0.0044933300000000 ] - [ 0.0137288700000000, 0.0004857700000000, 0.0070305300000000 ] - [ 0.0138286000000000, 0.0000072500000000, 0.0075760000000000 ] - [ 0.0137288700000000, -0.0004857700000000, 0.0070305300000000 ] - [ 0.0138286000000000, -0.0000072500000000, 0.0075760000000000 ] - [ -0.0051669100000000, -0.0774524600000000, 0.0332585100000000 ] - [ -0.0068309100000000, -0.0703369400000000, 0.0249763500000000 ] - [ -0.0072258300000000, -0.0707046500000000, 0.0244235200000000 ] - [ -0.0069209900000000, -0.0703467600000000, 0.0248681000000000 ] - [ 0.0012400100000000, 0.0000388300000000, -0.0140500900000000 ] - [ 0.0012675700000000, 0.0005057500000000, -0.0144582800000000 ] - [ 0.0012400100000000, -0.0000388300000000, -0.0140500900000000 ] - [ 0.0012675700000000, -0.0005057500000000, -0.0144582800000000 ] - [ 0.0003182600000000, -0.0004776700000000, -0.0077691500000000 ] - [ 0.0008426600000000, -0.0003251800000000, -0.0090193900000000 ] - [ 0.0003182600000000, 0.0004776700000000, -0.0077691500000000 ] - [ 0.0008426600000000, 0.0003251800000000, -0.0090193900000000 ] - [ -0.0057588200000000, 0.0000000000000000, 0.0134631800000000 ] - [ -0.0023549400000000, 0.0000000000000000, 0.0102716500000000 ] - [ -0.0006353500000000, 0.0000000000000000, 0.0096789600000000 ] - [ -0.0008780700000000, 0.0000000000000000, 0.0096939600000000 ]- atom: 1 displacement: [ 0.0009129693418687, 0.0000000000000000, -0.0099582371422259 ] forces: - [ -0.0053308000000000, 0.0000000000000000, 0.0291004500000000 ] - [ 0.0055667000000000, 0.0000000000000000, -0.0138346700000000 ] - [ 0.0049447900000000, 0.0000000000000000, -0.0149029700000000 ] - [ 0.0047784200000000, 0.0000000000000000, -0.0153316500000000 ] - [ -0.0058844700000000, 0.0000000000000000, -0.0221862000000000 ] - [ -0.0063943100000000, 0.0000000000000000, -0.0196708600000000 ] - [ -0.0060728100000000, 0.0000000000000000, -0.0185074300000000 ] - [ -0.0070214300000000, 0.0000000000000000, -0.0183153200000000 ] - [ -0.0041161100000000, 0.0013282100000000, 0.0165937200000000 ] - [ -0.0056801300000000, 0.0003790500000000, 0.0174934600000000 ] - [ -0.0041161100000000, -0.0013282100000000, 0.0165937200000000 ] - [ -0.0056801300000000, -0.0003790500000000, 0.0174934600000000 ] - [ 0.0060787500000000, -0.0012746400000000, 0.0173297700000000 ] - [ 0.0070463100000000, -0.0016070100000000, 0.0172305800000000 ] - [ 0.0060787500000000, 0.0012746400000000, 0.0173297700000000 ] - [ 0.0070463100000000, 0.0016070100000000, 0.0172305800000000 ] - [ -0.0026227700000000, 0.0000000000000000, 0.0146124300000000 ] - [ -0.0011554300000000, 0.0000000000000000, 0.0136494800000000 ] - [ -0.0015129700000000, 0.0000000000000000, 0.0142551200000000 ] - [ -0.0012626400000000, 0.0000000000000000, 0.0141775300000000 ] - [ -0.0068140400000000, 0.0700887300000000, 0.0255801200000000 ] - [ -0.0071158500000000, 0.0704397100000000, 0.0251388100000000 ] - [ -0.0087748500000000, 0.0635284700000000, 0.0169804300000000 ] - [ -0.0072055700000000, 0.0704494400000000, 0.0250297100000000 ] - [ 0.0169249700000000, 0.0011563100000000, -0.0133543300000000 ] - [ 0.0156855400000000, 0.0001522300000000, -0.0132811700000000 ] - [ 0.0169249700000000, -0.0011563100000000, -0.0133543300000000 ] - [ 0.0156855400000000, -0.0001522300000000, -0.0132811700000000 ] - [ -0.0141869800000000, 0.0000000000000000, -0.0079442300000000 ] - [ -0.0150574400000000, 0.0000000000000000, -0.0060989300000000 ] - [ -0.0136545100000000, 0.0000000000000000, -0.0078177400000000 ] - [ -0.0135485600000000, 0.0000000000000000, -0.0076088000000000 ] - [ 0.0116487900000000, -0.0052988100000000, -0.0095786200000000 ] - [ 0.0091283600000000, 0.0000958100000000, -0.0047561200000000 ] - [ 0.0079652000000000, 0.0001693300000000, -0.0052527800000000 ] - [ 0.0079409400000000, -0.0000095900000000, -0.0050450300000000 ] - [ 0.0116487900000000, 0.0052988100000000, -0.0095786200000000 ] - [ 0.0091283600000000, -0.0000958100000000, -0.0047561200000000 ] - [ 0.0079652000000000, -0.0001693300000000, -0.0052527800000000 ] - [ 0.0079409400000000, 0.0000095900000000, -0.0050450300000000 ] - [ -0.0078061000000000, 0.0000092100000000, 0.0050610100000000 ] - [ -0.0070818100000000, -0.0013066100000000, 0.0054304900000000 ] - [ -0.0077778400000000, 0.0000482300000000, 0.0049703800000000 ] - [ -0.0093479900000000, 0.0005311600000000, 0.0036357800000000 ] - [ 0.0069038400000000, -0.0695332400000000, -0.0246067300000000 ] - [ 0.0095284500000000, -0.0676557400000000, -0.0284894600000000 ] - [ 0.0069565700000000, -0.0703833600000000, -0.0250269000000000 ] - [ 0.0070482500000000, -0.0703102900000000, -0.0247350200000000 ] - [ -0.0232291600000000, 0.0000000000000000, 0.0070563900000000 ] - [ -0.0149907000000000, 0.0000000000000000, 0.0118341300000000 ] - [ -0.0156896000000000, 0.0000000000000000, 0.0131008700000000 ] - [ -0.0153838300000000, 0.0000000000000000, 0.0129990300000000 ] - [ 0.0069038400000000, 0.0695332400000000, -0.0246067300000000 ] - [ 0.0095284500000000, 0.0676557400000000, -0.0284894600000000 ] - [ 0.0069565700000000, 0.0703833600000000, -0.0250269000000000 ] - [ 0.0070482500000000, 0.0703102900000000, -0.0247350200000000 ] - [ -0.0077778400000000, -0.0000482300000000, 0.0049703800000000 ] - [ -0.0093479900000000, -0.0005311600000000, 0.0036357800000000 ] - [ -0.0078061000000000, -0.0000092100000000, 0.0050610100000000 ] - [ -0.0070818100000000, 0.0013066100000000, 0.0054304900000000 ] - [ 0.0134198800000000, -0.0004832400000000, 0.0090193100000000 ] - [ 0.0133159200000000, -0.0000073800000000, 0.0084716500000000 ] - [ 0.0134198800000000, 0.0004832400000000, 0.0090193100000000 ] - [ 0.0133159200000000, 0.0000073800000000, 0.0084716500000000 ] - [ -0.0087748500000000, -0.0635284700000000, 0.0169804300000000 ] - [ -0.0072055700000000, -0.0704494400000000, 0.0250297100000000 ] - [ -0.0068140400000000, -0.0700887300000000, 0.0255801200000000 ] - [ -0.0071158500000000, -0.0704397100000000, 0.0251388100000000 ] - [ 0.0012268000000000, -0.0000388100000000, -0.0144080900000000 ] - [ 0.0012025200000000, -0.0005133600000000, -0.0139851900000000 ] - [ 0.0012268000000000, 0.0000388100000000, -0.0144080900000000 ] - [ 0.0012025200000000, 0.0005133600000000, -0.0139851900000000 ] - [ 0.0011018200000000, 0.0004470800000000, -0.0111580000000000 ] - [ 0.0005800800000000, 0.0003261200000000, -0.0099027100000000 ] - [ 0.0011018200000000, -0.0004470800000000, -0.0111580000000000 ] - [ 0.0005800800000000, -0.0003261200000000, -0.0099027100000000 ] - [ 0.0041517800000000, 0.0000000000000000, 0.0055326900000000 ] - [ 0.0009290700000000, 0.0000000000000000, 0.0086539600000000 ] - [ -0.0007896100000000, 0.0000000000000000, 0.0092461400000000 ] - [ -0.0005481500000000, 0.0000000000000000, 0.0092304300000000 ]- atom: 5 displacement: [ 0.0099999988097804, 0.0000000000000000, -0.0000048789743382 ] forces: - [ 0.0030553000000000, 0.0000000000000000, -0.0164818000000000 ] - [ 0.0059741000000000, 0.0000000000000000, -0.0156915800000000 ] - [ 0.0044543600000000, 0.0000000000000000, -0.0161582000000000 ] - [ 0.0051338500000000, 0.0000000000000000, -0.0151380000000000 ] - [ -0.0437983700000000, 0.0000000000000000, -0.0136356800000000 ] - [ -0.0048250700000000, 0.0000000000000000, -0.0182187800000000 ] - [ -0.0079383900000000, 0.0000000000000000, -0.0181548600000000 ] - [ -0.0052973800000000, 0.0000000000000000, -0.0185559600000000 ] - [ -0.0055380100000000, 0.0008386000000000, 0.0160457400000000 ] - [ -0.0038127000000000, -0.0002070400000000, 0.0152362500000000 ] - [ -0.0055380100000000, -0.0008386000000000, 0.0160457400000000 ] - [ -0.0038127000000000, 0.0002070400000000, 0.0152362500000000 ] - [ 0.0054696000000000, 0.0006982400000000, 0.0179798100000000 ] - [ 0.0075606900000000, -0.0001507400000000, 0.0181364600000000 ] - [ 0.0054696000000000, -0.0006982400000000, 0.0179798100000000 ] - [ 0.0075606900000000, 0.0001507400000000, 0.0181364600000000 ] - [ 0.0068669200000000, 0.0000000000000000, 0.0214081500000000 ] - [ -0.0005628200000000, 0.0000000000000000, 0.0139646700000000 ] - [ -0.0009773100000000, 0.0000000000000000, 0.0143366900000000 ] - [ -0.0014375000000000, 0.0000000000000000, 0.0142061700000000 ] - [ -0.0066774400000000, 0.0714532600000000, 0.0248575900000000 ] - [ -0.0082703600000000, 0.0694418500000000, 0.0246082200000000 ] - [ -0.0011920700000000, 0.0753472500000000, 0.0193386000000000 ] - [ -0.0070967800000000, 0.0706042400000000, 0.0252833100000000 ] - [ 0.0142563300000000, -0.0008068200000000, -0.0129537700000000 ] - [ 0.0161102500000000, -0.0000946300000000, -0.0136642600000000 ] - [ 0.0142563300000000, 0.0008068200000000, -0.0129537700000000 ] - [ 0.0161102500000000, 0.0000946300000000, -0.0136642600000000 ] - [ -0.0103540800000000, 0.0000000000000000, -0.0117199200000000 ] - [ -0.0134263000000000, 0.0000000000000000, -0.0084871000000000 ] - [ -0.0135461400000000, 0.0000000000000000, -0.0080504100000000 ] - [ -0.0136712500000000, 0.0000000000000000, -0.0079794500000000 ] - [ 0.0068320600000000, -0.0001474700000000, -0.0044341500000000 ] - [ 0.0079346300000000, -0.0000310800000000, -0.0047324300000000 ] - [ 0.0077735900000000, 0.0000143500000000, -0.0048324500000000 ] - [ 0.0081291900000000, -0.0000242000000000, -0.0050287300000000 ] - [ 0.0068320600000000, 0.0001474700000000, -0.0044341500000000 ] - [ 0.0079346300000000, 0.0000310800000000, -0.0047324300000000 ] - [ 0.0077735900000000, -0.0000143500000000, -0.0048324500000000 ] - [ 0.0081291900000000, 0.0000242000000000, -0.0050287300000000 ] - [ -0.0081701200000000, 0.0009656900000000, 0.0047300800000000 ] - [ -0.0078134500000000, 0.0005041800000000, 0.0050497600000000 ] - [ -0.0018801000000000, -0.0043022600000000, 0.0065928000000000 ] - [ -0.0060258700000000, 0.0004233800000000, 0.0061793300000000 ] - [ 0.0066680600000000, -0.0700778700000000, -0.0242625600000000 ] - [ 0.0069345600000000, -0.0705512700000000, -0.0260887300000000 ] - [ 0.0070821400000000, -0.0702703200000000, -0.0249240800000000 ] - [ 0.0069210300000000, -0.0705412900000000, -0.0250925400000000 ] - [ -0.0158892100000000, 0.0000000000000000, 0.0117140500000000 ] - [ -0.0157729300000000, 0.0000000000000000, 0.0129781200000000 ] - [ -0.0159450200000000, 0.0000000000000000, 0.0132085200000000 ] - [ -0.0156342200000000, 0.0000000000000000, 0.0131579500000000 ] - [ 0.0066680600000000, 0.0700778700000000, -0.0242625600000000 ] - [ 0.0069345600000000, 0.0705512700000000, -0.0260887300000000 ] - [ 0.0070821400000000, 0.0702703200000000, -0.0249240800000000 ] - [ 0.0069210300000000, 0.0705412900000000, -0.0250925400000000 ] - [ -0.0018801000000000, 0.0043022600000000, 0.0065928000000000 ] - [ -0.0060258700000000, -0.0004233800000000, 0.0061793300000000 ] - [ -0.0081701200000000, -0.0009656900000000, 0.0047300800000000 ] - [ -0.0078134500000000, -0.0005041800000000, 0.0050497600000000 ] - [ 0.0146179100000000, -0.0001223500000000, 0.0084991300000000 ] - [ 0.0129078000000000, -0.0004895700000000, 0.0081525100000000 ] - [ 0.0146179100000000, 0.0001223500000000, 0.0084991300000000 ] - [ 0.0129078000000000, 0.0004895700000000, 0.0081525100000000 ] - [ -0.0011920700000000, -0.0753472500000000, 0.0193386000000000 ] - [ -0.0070967800000000, -0.0706042400000000, 0.0252833100000000 ] - [ -0.0066774400000000, -0.0714532600000000, 0.0248575900000000 ] - [ -0.0082703600000000, -0.0694418500000000, 0.0246082200000000 ] - [ 0.0016296400000000, 0.0004602500000000, -0.0144693800000000 ] - [ 0.0012973200000000, -0.0006982500000000, -0.0147112900000000 ] - [ 0.0016296400000000, -0.0004602500000000, -0.0144693800000000 ] - [ 0.0012973200000000, 0.0006982500000000, -0.0147112900000000 ] - [ 0.0012632400000000, -0.0000277500000000, -0.0092615100000000 ] - [ 0.0000824800000000, -0.0001249000000000, -0.0095158100000000 ] - [ 0.0012632400000000, 0.0000277500000000, -0.0092615100000000 ] - [ 0.0000824800000000, 0.0001249000000000, -0.0095158100000000 ] - [ 0.0027433900000000, 0.0000000000000000, 0.0116919900000000 ] - [ -0.0016358800000000, 0.0000000000000000, 0.0093163100000000 ] - [ -0.0001849300000000, 0.0000000000000000, 0.0095335500000000 ] - [ -0.0013183500000000, 0.0000000000000000, 0.0093197800000000 ]- atom: 5 displacement: [ -0.0099999988097804, 0.0000000000000000, 0.0000048789743382 ] forces: - [ 0.0065680400000000, 0.0000000000000000, -0.0148216000000000 ] - [ 0.0036580200000000, 0.0000000000000000, -0.0156154600000000 ] - [ 0.0051759900000000, 0.0000000000000000, -0.0151516900000000 ] - [ 0.0044960000000000, 0.0000000000000000, -0.0161709100000000 ] - [ 0.0306720800000000, 0.0000000000000000, -0.0225549300000000 ] - [ -0.0082553000000000, 0.0000000000000000, -0.0181112600000000 ] - [ -0.0051356300000000, 0.0000000000000000, -0.0181719700000000 ] - [ -0.0077824900000000, 0.0000000000000000, -0.0177730800000000 ] - [ -0.0040893700000000, -0.0008346300000000, 0.0152613400000000 ] - [ -0.0058179300000000, 0.0002055400000000, 0.0160731800000000 ] - [ -0.0040893700000000, 0.0008346300000000, 0.0152613400000000 ] - [ -0.0058179300000000, -0.0002055400000000, 0.0160731800000000 ] - [ 0.0076102100000000, -0.0006974000000000, 0.0183480100000000 ] - [ 0.0055156400000000, 0.0001505700000000, 0.0181952300000000 ] - [ 0.0076102100000000, 0.0006974000000000, 0.0183480100000000 ] - [ 0.0055156400000000, -0.0001505700000000, 0.0181952300000000 ] - [ -0.0091590400000000, 0.0000000000000000, 0.0072176800000000 ] - [ -0.0019020800000000, 0.0000000000000000, 0.0144995700000000 ] - [ -0.0014903200000000, 0.0000000000000000, 0.0141223200000000 ] - [ -0.0010291200000000, 0.0000000000000000, 0.0142531000000000 ] - [ -0.0073532000000000, 0.0693480700000000, 0.0251489900000000 ] - [ -0.0057626700000000, 0.0713499200000000, 0.0253987400000000 ] - [ -0.0126896600000000, 0.0655801500000000, 0.0305070600000000 ] - [ -0.0069411900000000, 0.0701860900000000, 0.0247200600000000 ] - [ 0.0172844500000000, 0.0008199300000000, -0.0134353000000000 ] - [ 0.0154358200000000, 0.0000881100000000, -0.0127330100000000 ] - [ 0.0172844500000000, -0.0008199300000000, -0.0134353000000000 ] - [ 0.0154358200000000, -0.0000881100000000, -0.0127330100000000 ] - [ -0.0168151800000000, 0.0000000000000000, -0.0042280900000000 ] - [ -0.0137224600000000, 0.0000000000000000, -0.0075486800000000 ] - [ -0.0135991700000000, 0.0000000000000000, -0.0079969900000000 ] - [ -0.0134740600000000, 0.0000000000000000, -0.0080678000000000 ] - [ 0.0090464900000000, 0.0001054400000000, -0.0054858900000000 ] - [ 0.0079520100000000, -0.0000211000000000, -0.0051888500000000 ] - [ 0.0081127200000000, -0.0000596800000000, -0.0050900400000000 ] - [ 0.0077568500000000, -0.0000218100000000, -0.0048935600000000 ] - [ 0.0090464900000000, -0.0001054400000000, -0.0054858900000000 ] - [ 0.0079520100000000, 0.0000211000000000, -0.0051888500000000 ] - [ 0.0081127200000000, 0.0000596800000000, -0.0050900400000000 ] - [ 0.0077568500000000, 0.0000218100000000, -0.0048935600000000 ] - [ -0.0077208600000000, -0.0010187100000000, 0.0051937300000000 ] - [ -0.0080741900000000, -0.0005614000000000, 0.0048748000000000 ] - [ -0.0141395100000000, 0.0044109400000000, 0.0033005000000000 ] - [ -0.0098523300000000, -0.0004877700000000, 0.0037199600000000 ] - [ 0.0073639000000000, -0.0707076000000000, -0.0257469600000000 ] - [ 0.0071032500000000, -0.0702373400000000, -0.0239242100000000 ] - [ 0.0069534000000000, -0.0705172400000000, -0.0250822500000000 ] - [ 0.0071146100000000, -0.0702459500000000, -0.0249138800000000 ] - [ -0.0156753600000000, 0.0000000000000000, 0.0146908900000000 ] - [ -0.0157750400000000, 0.0000000000000000, 0.0134344700000000 ] - [ -0.0156106800000000, 0.0000000000000000, 0.0131949700000000 ] - [ -0.0159203300000000, 0.0000000000000000, 0.0132466200000000 ] - [ 0.0073639000000000, 0.0707076000000000, -0.0257469600000000 ] - [ 0.0071032500000000, 0.0702373400000000, -0.0239242100000000 ] - [ 0.0069534000000000, 0.0705172400000000, -0.0250822500000000 ] - [ 0.0071146100000000, 0.0702459500000000, -0.0249138800000000 ] - [ -0.0141395100000000, -0.0044109400000000, 0.0033005000000000 ] - [ -0.0098523300000000, 0.0004877700000000, 0.0037199600000000 ] - [ -0.0077208600000000, 0.0010187100000000, 0.0051937300000000 ] - [ -0.0080741900000000, 0.0005614000000000, 0.0048748000000000 ] - [ 0.0125170400000000, 0.0001036100000000, 0.0075484300000000 ] - [ 0.0142360300000000, 0.0004900400000000, 0.0078925000000000 ] - [ 0.0125170400000000, -0.0001036100000000, 0.0075484300000000 ] - [ 0.0142360300000000, -0.0004900400000000, 0.0078925000000000 ] - [ -0.0126896600000000, -0.0655801500000000, 0.0305070600000000 ] - [ -0.0069411900000000, -0.0701860900000000, 0.0247200600000000 ] - [ -0.0073532000000000, -0.0693480700000000, 0.0251489900000000 ] - [ -0.0057626700000000, -0.0713499200000000, 0.0253987400000000 ] - [ 0.0008291500000000, -0.0004672500000000, -0.0139922900000000 ] - [ 0.0011525500000000, 0.0006905600000000, -0.0137406700000000 ] - [ 0.0008291500000000, 0.0004672500000000, -0.0139922900000000 ] - [ 0.0011525500000000, -0.0006905600000000, -0.0137406700000000 ] - [ 0.0001610600000000, 0.0000273900000000, -0.0096629500000000 ] - [ 0.0013432400000000, 0.0001248400000000, -0.0094070000000000 ] - [ 0.0001610600000000, -0.0000273900000000, -0.0096629500000000 ] - [ 0.0013432400000000, -0.0001248400000000, -0.0094070000000000 ] - [ -0.0041810000000000, 0.0000000000000000, 0.0071785200000000 ] - [ 0.0002102500000000, 0.0000000000000000, 0.0096083200000000 ] - [ -0.0012410200000000, 0.0000000000000000, 0.0093900100000000 ] - [ -0.0001071200000000, 0.0000000000000000, 0.0096045700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0048093600000000, -0.0011576000000000, -0.0156508200000000 ] - [ 0.0048181700000000, -0.0004587700000000, -0.0156550800000000 ] - [ 0.0048134000000000, 0.0008876200000000, -0.0156577500000000 ] - [ 0.0048154100000000, 0.0005149600000000, -0.0156533900000000 ] - [ -0.0065559100000000, -0.0306906700000000, -0.0181353700000000 ] - [ -0.0065383500000000, -0.0017198000000000, -0.0181633100000000 ] - [ -0.0065365400000000, 0.0023981700000000, -0.0181633300000000 ] - [ -0.0065384800000000, 0.0020104700000000, -0.0181647600000000 ] - [ -0.0043423900000000, 0.0002118900000000, 0.0169706100000000 ] - [ -0.0052642600000000, -0.0000883500000000, 0.0172232800000000 ] - [ -0.0052937100000000, 0.0002077600000000, 0.0143293600000000 ] - [ -0.0043650300000000, -0.0000902500000000, 0.0140799200000000 ] - [ 0.0072323800000000, 0.0006966200000000, 0.0164548800000000 ] - [ 0.0063885200000000, -0.0000543500000000, 0.0173600100000000 ] - [ 0.0058386200000000, 0.0007006900000000, 0.0198874800000000 ] - [ 0.0066906100000000, -0.0000576400000000, 0.0189739300000000 ] - [ -0.0012440200000000, -0.0009400600000000, 0.0142133300000000 ] - [ -0.0012350500000000, -0.0000036400000000, 0.0142304600000000 ] - [ -0.0012331100000000, 0.0004722400000000, 0.0142294400000000 ] - [ -0.0012335400000000, 0.0000858600000000, 0.0142298300000000 ] - [ -0.0070036700000000, 0.0707673800000000, 0.0250576800000000 ] - [ -0.0077510100000000, 0.0701286900000000, 0.0249579400000000 ] - [ -0.0024523200000000, 0.0738775300000000, 0.0208017000000000 ] - [ -0.0067310400000000, 0.0696958400000000, 0.0246072100000000 ] - [ 0.0147645100000000, 0.0014941900000000, -0.0114432300000000 ] - [ 0.0146484600000000, -0.0002285900000000, -0.0137275900000000 ] - [ 0.0167988500000000, 0.0015228300000000, -0.0149789100000000 ] - [ 0.0169116900000000, -0.0002252300000000, -0.0126710300000000 ] - [ -0.0135558100000000, -0.0010234900000000, -0.0080340000000000 ] - [ -0.0135740700000000, 0.0005327900000000, -0.0080213500000000 ] - [ -0.0135718300000000, -0.0002880600000000, -0.0080243900000000 ] - [ -0.0135723200000000, -0.0002453400000000, -0.0080238500000000 ] - [ 0.0079555300000000, 0.0000459500000000, -0.0055951800000000 ] - [ 0.0081504700000000, 0.0002664400000000, -0.0052623200000000 ] - [ 0.0078220100000000, -0.0002462800000000, -0.0046459900000000 ] - [ 0.0077811900000000, -0.0001478100000000, -0.0048602600000000 ] - [ 0.0079287400000000, 0.0000913900000000, -0.0043298500000000 ] - [ 0.0077349900000000, 0.0003124400000000, -0.0046603500000000 ] - [ 0.0080642900000000, -0.0001985400000000, -0.0052775700000000 ] - [ 0.0081054700000000, -0.0001012600000000, -0.0050624300000000 ] - [ -0.0074090000000000, 0.0004847000000000, 0.0048764800000000 ] - [ -0.0058883500000000, -0.0007543700000000, 0.0046175400000000 ] - [ -0.0135595000000000, 0.0042487700000000, 0.0037443500000000 ] - [ -0.0076641600000000, 0.0002995400000000, 0.0063104300000000 ] - [ 0.0068244100000000, -0.0701180400000000, -0.0246810300000000 ] - [ 0.0073662800000000, -0.0699215800000000, -0.0246190100000000 ] - [ 0.0068530800000000, -0.0706163700000000, -0.0250601200000000 ] - [ 0.0068101300000000, -0.0707054300000000, -0.0251768200000000 ] - [ -0.0157802200000000, 0.0009097600000000, 0.0132005400000000 ] - [ -0.0157747000000000, 0.0002601700000000, 0.0132046900000000 ] - [ -0.0157778800000000, 0.0000076200000000, 0.0132019100000000 ] - [ -0.0157773800000000, -0.0000975200000000, 0.0132022100000000 ] - [ 0.0072102100000000, 0.0706650500000000, -0.0253221800000000 ] - [ 0.0066705500000000, 0.0708652100000000, -0.0253872100000000 ] - [ 0.0071836200000000, 0.0701697600000000, -0.0249464300000000 ] - [ 0.0072257600000000, 0.0700815300000000, -0.0248293000000000 ] - [ -0.0024376700000000, 0.0042082300000000, 0.0061692000000000 ] - [ -0.0082320900000000, 0.0003479400000000, 0.0036063600000000 ] - [ -0.0084875800000000, 0.0005309200000000, 0.0050467900000000 ] - [ -0.0099948600000000, -0.0007007800000000, 0.0053083300000000 ] - [ 0.0138931900000000, 0.0047615000000000, 0.0070397700000000 ] - [ 0.0130310700000000, -0.0004499400000000, 0.0080157000000000 ] - [ 0.0132951200000000, 0.0050487300000000, 0.0090701400000000 ] - [ 0.0141110100000000, -0.0004496100000000, 0.0080306700000000 ] - [ -0.0114699500000000, -0.0669387100000000, 0.0291291400000000 ] - [ -0.0073022100000000, -0.0710886300000000, 0.0253966600000000 ] - [ -0.0070336300000000, -0.0700190600000000, 0.0249542900000000 ] - [ -0.0062891600000000, -0.0706558600000000, 0.0250470200000000 ] - [ 0.0012597000000000, 0.0004840100000000, -0.0147159700000000 ] - [ -0.0009228500000000, -0.0009654800000000, -0.0142058100000000 ] - [ 0.0012055500000000, 0.0004912100000000, -0.0137441300000000 ] - [ 0.0033825600000000, -0.0009671000000000, -0.0142519700000000 ] - [ 0.0006808400000000, -0.0000211400000000, -0.0099111900000000 ] - [ 0.0008904500000000, 0.0000513100000000, -0.0097703100000000 ] - [ 0.0007441800000000, -0.0000182700000000, -0.0090103700000000 ] - [ 0.0005331900000000, 0.0000528100000000, -0.0091524100000000 ] - [ -0.0007088800000000, 0.0022614700000000, 0.0094788100000000 ] - [ -0.0007140200000000, 0.0010203900000000, 0.0094636600000000 ] - [ -0.0007116000000000, -0.0006980300000000, 0.0094620000000000 ] - [ -0.0007154300000000, -0.0010207500000000, 0.0094626100000000 ]- atom: 5 displacement: [ -0.0009129693418687, 0.0000000000000000, 0.0099582371422259 ] forces: - [ 0.0022371500000000, 0.0000000000000000, -0.0118097200000000 ] - [ 0.0059048100000000, 0.0000000000000000, -0.0140302100000000 ] - [ 0.0048232900000000, 0.0000000000000000, -0.0152660900000000 ] - [ 0.0048168700000000, 0.0000000000000000, -0.0155445100000000 ] - [ 0.0012478100000000, 0.0000000000000000, -0.0575167100000000 ] - [ -0.0067493600000000, 0.0000000000000000, -0.0188139000000000 ] - [ -0.0064011000000000, 0.0000000000000000, -0.0185562900000000 ] - [ -0.0070423800000000, 0.0000000000000000, -0.0181011000000000 ] - [ -0.0038387900000000, 0.0015913700000000, 0.0165429800000000 ] - [ -0.0052502500000000, -0.0002084300000000, 0.0165980500000000 ] - [ -0.0038387900000000, -0.0015913700000000, 0.0165429800000000 ] - [ -0.0052502500000000, 0.0002084300000000, 0.0165980500000000 ] - [ 0.0064517700000000, -0.0017823900000000, 0.0187089600000000 ] - [ 0.0064151400000000, -0.0007922900000000, 0.0176762200000000 ] - [ 0.0064517700000000, 0.0017823900000000, 0.0187089600000000 ] - [ 0.0064151400000000, 0.0007922900000000, 0.0176762200000000 ] - [ 0.0042157400000000, 0.0000000000000000, 0.0193700200000000 ] - [ -0.0033480800000000, 0.0000000000000000, 0.0127862200000000 ] - [ -0.0013954500000000, 0.0000000000000000, 0.0142391500000000 ] - [ -0.0013303500000000, 0.0000000000000000, 0.0141616800000000 ] - [ -0.0073960000000000, 0.0703937200000000, 0.0261188000000000 ] - [ -0.0068053400000000, 0.0704829700000000, 0.0251913000000000 ] - [ -0.0127450100000000, 0.0653459300000000, 0.0309428600000000 ] - [ -0.0071738700000000, 0.0700910300000000, 0.0248326100000000 ] - [ 0.0162645500000000, 0.0012985800000000, -0.0144575300000000 ] - [ 0.0159392300000000, 0.0004616600000000, -0.0128592900000000 ] - [ 0.0162645500000000, -0.0012985800000000, -0.0144575300000000 ] - [ 0.0159392300000000, -0.0004616600000000, -0.0128592900000000 ] - [ -0.0191455200000000, 0.0000000000000000, 0.0005796200000000 ] - [ -0.0131076000000000, 0.0000000000000000, -0.0086154100000000 ] - [ -0.0135373800000000, 0.0000000000000000, -0.0078651600000000 ] - [ -0.0135279700000000, 0.0000000000000000, -0.0078298500000000 ] - [ 0.0078867200000000, 0.0003355100000000, -0.0044149800000000 ] - [ 0.0090325000000000, 0.0000537900000000, -0.0056208000000000 ] - [ 0.0079737600000000, 0.0000018000000000, -0.0050837600000000 ] - [ 0.0079617800000000, 0.0000185300000000, -0.0050461400000000 ] - [ 0.0078867200000000, -0.0003355100000000, -0.0044149800000000 ] - [ 0.0090325000000000, -0.0000537900000000, -0.0056208000000000 ] - [ 0.0079737600000000, -0.0000018000000000, -0.0050837600000000 ] - [ 0.0079617800000000, -0.0000185300000000, -0.0050461400000000 ] - [ -0.0076968700000000, -0.0000846300000000, 0.0052264200000000 ] - [ -0.0071572100000000, -0.0010388800000000, 0.0055813100000000 ] - [ -0.0071267000000000, -0.0004883800000000, 0.0055934400000000 ] - [ -0.0088238100000000, 0.0001990100000000, 0.0033286400000000 ] - [ 0.0074402800000000, -0.0704760500000000, -0.0258544900000000 ] - [ 0.0072050800000000, -0.0699826600000000, -0.0253992000000000 ] - [ 0.0070009900000000, -0.0704228400000000, -0.0250612100000000 ] - [ 0.0070146800000000, -0.0703255300000000, -0.0248434600000000 ] - [ -0.0158346100000000, 0.0000000000000000, 0.0153810500000000 ] - [ -0.0176559100000000, 0.0000000000000000, 0.0119518100000000 ] - [ -0.0156523700000000, 0.0000000000000000, 0.0131933400000000 ] - [ -0.0157045800000000, 0.0000000000000000, 0.0130336800000000 ] - [ 0.0074402800000000, 0.0704760500000000, -0.0258544900000000 ] - [ 0.0072050800000000, 0.0699826600000000, -0.0253992000000000 ] - [ 0.0070009900000000, 0.0704228400000000, -0.0250612100000000 ] - [ 0.0070146800000000, 0.0703255300000000, -0.0248434600000000 ] - [ -0.0071267000000000, 0.0004883800000000, 0.0055934400000000 ] - [ -0.0088238100000000, -0.0001990100000000, 0.0033286400000000 ] - [ -0.0076968700000000, 0.0000846300000000, 0.0052264200000000 ] - [ -0.0071572100000000, 0.0010388800000000, 0.0055813100000000 ] - [ 0.0137965400000000, -0.0013286100000000, 0.0091313500000000 ] - [ 0.0131681300000000, -0.0001868900000000, 0.0084049300000000 ] - [ 0.0137965400000000, 0.0013286100000000, 0.0091313500000000 ] - [ 0.0131681300000000, 0.0001868900000000, 0.0084049300000000 ] - [ -0.0127450100000000, -0.0653459300000000, 0.0309428600000000 ] - [ -0.0071738700000000, -0.0700910300000000, 0.0248326100000000 ] - [ -0.0073960000000000, -0.0703937200000000, 0.0261188000000000 ] - [ -0.0068053400000000, -0.0704829700000000, 0.0251913000000000 ] - [ 0.0009179700000000, -0.0001587300000000, -0.0145545700000000 ] - [ 0.0017564000000000, -0.0003209900000000, -0.0138265900000000 ] - [ 0.0009179700000000, 0.0001587300000000, -0.0145545700000000 ] - [ 0.0017564000000000, 0.0003209900000000, -0.0138265900000000 ] - [ 0.0007726400000000, 0.0000015200000000, -0.0100154000000000 ] - [ 0.0008748500000000, 0.0003472200000000, -0.0097535400000000 ] - [ 0.0007726400000000, -0.0000015200000000, -0.0100154000000000 ] - [ 0.0008748500000000, -0.0003472200000000, -0.0097535400000000 ] - [ 0.0013083900000000, 0.0000000000000000, 0.0172537100000000 ] - [ -0.0004266300000000, 0.0000000000000000, 0.0090097100000000 ] - [ -0.0008238200000000, 0.0000000000000000, 0.0093881900000000 ] - [ -0.0005893000000000, 0.0000000000000000, 0.0094270000000000 ]- atom: 5 displacement: [ 0.0009129693418687, 0.0000000000000000, -0.0099582371422259 ] forces: - [ 0.0074188400000000, 0.0000000000000000, -0.0195287300000000 ] - [ 0.0037175800000000, 0.0000000000000000, -0.0172694700000000 ] - [ 0.0048080600000000, 0.0000000000000000, -0.0160395700000000 ] - [ 0.0048123500000000, 0.0000000000000000, -0.0157573400000000 ] - [ -0.0143951900000000, 0.0000000000000000, 0.0214135800000000 ] - [ -0.0063284200000000, 0.0000000000000000, -0.0175229100000000 ] - [ -0.0066735800000000, 0.0000000000000000, -0.0177728200000000 ] - [ -0.0060358600000000, 0.0000000000000000, -0.0182331300000000 ] - [ -0.0058003400000000, -0.0016092000000000, 0.0147654800000000 ] - [ -0.0043801500000000, 0.0002033400000000, 0.0147186500000000 ] - [ -0.0058003400000000, 0.0016092000000000, 0.0147654800000000 ] - [ -0.0043801500000000, -0.0002033400000000, 0.0147186500000000 ] - [ 0.0066224400000000, 0.0017631900000000, 0.0176268300000000 ] - [ 0.0066609100000000, 0.0007872800000000, 0.0186528200000000 ] - [ 0.0066224400000000, -0.0017631900000000, 0.0176268300000000 ] - [ 0.0066609100000000, -0.0007872800000000, 0.0186528200000000 ] - [ -0.0065385100000000, 0.0000000000000000, 0.0091518900000000 ] - [ 0.0008592900000000, 0.0000000000000000, 0.0156656400000000 ] - [ -0.0010722800000000, 0.0000000000000000, 0.0142219100000000 ] - [ -0.0011378200000000, 0.0000000000000000, 0.0142989700000000 ] - [ -0.0066421900000000, 0.0704044200000000, 0.0238829300000000 ] - [ -0.0072373300000000, 0.0703029300000000, 0.0248143400000000 ] - [ -0.0011292500000000, 0.0755590100000000, 0.0189818400000000 ] - [ -0.0068624400000000, 0.0706983000000000, 0.0251785200000000 ] - [ 0.0152846100000000, -0.0012919700000000, -0.0119349700000000 ] - [ 0.0156117300000000, -0.0004673300000000, -0.0135475300000000 ] - [ 0.0152846100000000, 0.0012919700000000, -0.0119349700000000 ] - [ 0.0156117300000000, 0.0004673300000000, -0.0135475300000000 ] - [ -0.0081836000000000, 0.0000000000000000, -0.0163140600000000 ] - [ -0.0140429100000000, 0.0000000000000000, -0.0074185200000000 ] - [ -0.0136063500000000, 0.0000000000000000, -0.0081788900000000 ] - [ -0.0136181300000000, 0.0000000000000000, -0.0082154200000000 ] - [ 0.0079960800000000, -0.0003660000000000, -0.0055063000000000 ] - [ 0.0068609300000000, -0.0001011200000000, -0.0043034900000000 ] - [ 0.0079123700000000, -0.0000466600000000, -0.0048385700000000 ] - [ 0.0079243600000000, -0.0000637600000000, -0.0048767700000000 ] - [ 0.0079960800000000, 0.0003660000000000, -0.0055063000000000 ] - [ 0.0068609300000000, 0.0001011200000000, -0.0043034900000000 ] - [ 0.0079123700000000, 0.0000466600000000, -0.0048385700000000 ] - [ 0.0079243600000000, 0.0000637600000000, -0.0048767700000000 ] - [ -0.0081901900000000, 0.0000453100000000, 0.0046959300000000 ] - [ -0.0087168900000000, 0.0009867000000000, 0.0043376900000000 ] - [ -0.0087344100000000, 0.0004335700000000, 0.0043365200000000 ] - [ -0.0070672800000000, -0.0002547700000000, 0.0065797900000000 ] - [ 0.0065984000000000, -0.0703066700000000, -0.0241497000000000 ] - [ 0.0068341800000000, -0.0708020500000000, -0.0246048700000000 ] - [ 0.0070358300000000, -0.0703638300000000, -0.0249436100000000 ] - [ 0.0070210400000000, -0.0704612400000000, -0.0251618700000000 ] - [ -0.0157382900000000, 0.0000000000000000, 0.0110421300000000 ] - [ -0.0139035300000000, 0.0000000000000000, 0.0144533200000000 ] - [ -0.0159014700000000, 0.0000000000000000, 0.0132108200000000 ] - [ -0.0158489700000000, 0.0000000000000000, 0.0133711000000000 ] - [ 0.0065984000000000, 0.0703066700000000, -0.0241497000000000 ] - [ 0.0068341800000000, 0.0708020500000000, -0.0246048700000000 ] - [ 0.0070358300000000, 0.0703638300000000, -0.0249436100000000 ] - [ 0.0070210400000000, 0.0704612400000000, -0.0251618700000000 ] - [ -0.0087344100000000, -0.0004335700000000, 0.0043365200000000 ] - [ -0.0070672800000000, 0.0002547700000000, 0.0065797900000000 ] - [ -0.0081901900000000, -0.0000453100000000, 0.0046959300000000 ] - [ -0.0087168900000000, -0.0009867000000000, 0.0043376900000000 ] - [ 0.0133539100000000, 0.0013261000000000, 0.0069152900000000 ] - [ 0.0139730100000000, 0.0001861800000000, 0.0076407500000000 ] - [ 0.0133539100000000, -0.0013261000000000, 0.0069152900000000 ] - [ 0.0139730100000000, -0.0001861800000000, 0.0076407500000000 ] - [ -0.0011292500000000, -0.0755590100000000, 0.0189818400000000 ] - [ -0.0068624400000000, -0.0706983000000000, 0.0251785200000000 ] - [ -0.0066421900000000, -0.0704044200000000, 0.0238829300000000 ] - [ -0.0072373300000000, -0.0703029300000000, 0.0248143400000000 ] - [ 0.0015460100000000, 0.0001565100000000, -0.0139073600000000 ] - [ 0.0006957000000000, 0.0003188800000000, -0.0146317600000000 ] - [ 0.0015460100000000, -0.0001565100000000, -0.0139073600000000 ] - [ 0.0006957000000000, -0.0003188800000000, -0.0146317600000000 ] - [ 0.0006505400000000, 0.0000030200000000, -0.0089066400000000 ] - [ 0.0005518800000000, -0.0003442600000000, -0.0091709400000000 ] - [ 0.0006505400000000, -0.0000030200000000, -0.0089066400000000 ] - [ 0.0005518800000000, 0.0003442600000000, -0.0091709400000000 ] - [ -0.0029001400000000, 0.0000000000000000, 0.0011980100000000 ] - [ -0.0009995500000000, 0.0000000000000000, 0.0099107400000000 ] - [ -0.0006014000000000, 0.0000000000000000, 0.0095330300000000 ] - [ -0.0008371300000000, 0.0000000000000000, 0.0094936500000000 ]- atom: 17 displacement: [ 0.0099999988097804, 0.0000000000000000, -0.0000048789743382 ] forces: - [ 0.0056189100000000, 0.0000000000000000, -0.0141975200000000 ] - [ 0.0037592300000000, 0.0000000000000000, -0.0158385000000000 ] - [ 0.0049161500000000, 0.0000000000000000, -0.0153620900000000 ] - [ 0.0046968600000000, 0.0000000000000000, -0.0156357600000000 ] - [ 0.0013850800000000, 0.0000000000000000, -0.0121232700000000 ] - [ -0.0058698400000000, 0.0000000000000000, -0.0202258300000000 ] - [ -0.0062813000000000, 0.0000000000000000, -0.0183061600000000 ] - [ -0.0067439500000000, 0.0000000000000000, -0.0182815100000000 ] - [ -0.0047444400000000, -0.0001029300000000, 0.0156643700000000 ] - [ -0.0046117800000000, 0.0002375800000000, 0.0157081100000000 ] - [ -0.0047444400000000, 0.0001029300000000, 0.0156643700000000 ] - [ -0.0046117800000000, -0.0002375800000000, 0.0157081100000000 ] - [ 0.0069451900000000, 0.0000342400000000, 0.0178943100000000 ] - [ 0.0066119800000000, -0.0021671000000000, 0.0187083600000000 ] - [ 0.0069451900000000, -0.0000342400000000, 0.0178943100000000 ] - [ 0.0066119800000000, 0.0021671000000000, 0.0187083600000000 ] - [ -0.1539680000000000, 0.0000000000000000, 0.0129283200000000 ] - [ -0.0010033900000000, 0.0000000000000000, 0.0143584600000000 ] - [ -0.0014361800000000, 0.0000000000000000, 0.0141825800000000 ] - [ -0.0011793700000000, 0.0000000000000000, 0.0142066600000000 ] - [ -0.0070666200000000, 0.0700004100000000, 0.0245573000000000 ] - [ -0.0070738100000000, 0.0704598400000000, 0.0251036100000000 ] - [ -0.0071654200000000, 0.0702391000000000, 0.0248020400000000 ] - [ -0.0071433400000000, 0.0704269900000000, 0.0251950000000000 ] - [ 0.0160523600000000, -0.0003197200000000, -0.0129578000000000 ] - [ 0.0156996000000000, 0.0000647800000000, -0.0134308800000000 ] - [ 0.0160523600000000, 0.0003197200000000, -0.0129578000000000 ] - [ 0.0156996000000000, -0.0000647800000000, -0.0134308800000000 ] - [ -0.0138894800000000, 0.0000000000000000, -0.0082795200000000 ] - [ 0.0762279700000000, 0.0000000000000000, 0.0157401600000000 ] - [ -0.0136443200000000, 0.0000000000000000, -0.0079831400000000 ] - [ -0.0134516800000000, 0.0000000000000000, -0.0078027200000000 ] - [ 0.0335804200000000, 0.0158736700000000, -0.0281000600000000 ] - [ 0.0083360400000000, 0.0003143800000000, -0.0044596000000000 ] - [ 0.0080598300000000, 0.0000411300000000, -0.0050108200000000 ] - [ 0.0078834900000000, -0.0000782300000000, -0.0049367800000000 ] - [ 0.0335804200000000, -0.0158736700000000, -0.0281000600000000 ] - [ 0.0083360400000000, -0.0003143800000000, -0.0044596000000000 ] - [ 0.0080598300000000, -0.0000411300000000, -0.0050108200000000 ] - [ 0.0078834900000000, 0.0000782300000000, -0.0049367800000000 ] - [ -0.0079936200000000, 0.0000277500000000, 0.0050806900000000 ] - [ -0.0080510700000000, -0.0002357100000000, 0.0048056100000000 ] - [ -0.0079614000000000, -0.0000662300000000, 0.0049769000000000 ] - [ -0.0082584900000000, 0.0000925500000000, 0.0054447800000000 ] - [ 0.0067932800000000, -0.0701714400000000, -0.0251454000000000 ] - [ 0.0045167900000000, -0.0707896300000000, -0.0272514900000000 ] - [ 0.0069640500000000, -0.0704118000000000, -0.0250048300000000 ] - [ 0.0071766400000000, -0.0702799400000000, -0.0252217400000000 ] - [ -0.0150525900000000, 0.0000000000000000, 0.0124179500000000 ] - [ -0.0090852400000000, 0.0000000000000000, 0.0346870500000000 ] - [ -0.0157892500000000, 0.0000000000000000, 0.0131502500000000 ] - [ -0.0158267700000000, 0.0000000000000000, 0.0133219500000000 ] - [ 0.0067932800000000, 0.0701714400000000, -0.0251454000000000 ] - [ 0.0045167900000000, 0.0707896300000000, -0.0272514900000000 ] - [ 0.0069640500000000, 0.0704118000000000, -0.0250048300000000 ] - [ 0.0071766400000000, 0.0702799400000000, -0.0252217400000000 ] - [ -0.0079614000000000, 0.0000662300000000, 0.0049769000000000 ] - [ -0.0082584900000000, -0.0000925500000000, 0.0054447800000000 ] - [ -0.0079936200000000, -0.0000277500000000, 0.0050806900000000 ] - [ -0.0080510700000000, 0.0002357100000000, 0.0048056100000000 ] - [ 0.0133015000000000, -0.0001362200000000, 0.0078278400000000 ] - [ 0.0134293500000000, 0.0000653500000000, 0.0082425400000000 ] - [ 0.0133015000000000, 0.0001362200000000, 0.0078278400000000 ] - [ 0.0134293500000000, -0.0000653500000000, 0.0082425400000000 ] - [ -0.0071654200000000, -0.0702391000000000, 0.0248020400000000 ] - [ -0.0071433400000000, -0.0704269900000000, 0.0251950000000000 ] - [ -0.0070666200000000, -0.0700004100000000, 0.0245573000000000 ] - [ -0.0070738100000000, -0.0704598400000000, 0.0251036100000000 ] - [ 0.0014464200000000, 0.0000682400000000, -0.0141550300000000 ] - [ 0.0015317100000000, 0.0003737400000000, -0.0145978000000000 ] - [ 0.0014464200000000, -0.0000682400000000, -0.0141550300000000 ] - [ 0.0015317100000000, -0.0003737400000000, -0.0145978000000000 ] - [ 0.0005837200000000, -0.0000687200000000, -0.0092738700000000 ] - [ 0.0008345000000000, -0.0002111600000000, -0.0096395800000000 ] - [ 0.0005837200000000, 0.0000687200000000, -0.0092738700000000 ] - [ 0.0008345000000000, 0.0002111600000000, -0.0096395800000000 ] - [ -0.0006510900000000, 0.0000000000000000, 0.0099834600000000 ] - [ -0.0006455200000000, 0.0000000000000000, 0.0105738700000000 ] - [ -0.0008689200000000, 0.0000000000000000, 0.0094291500000000 ] - [ -0.0005711100000000, 0.0000000000000000, 0.0094045600000000 ]- atom: 17 displacement: [ -0.0099999988097804, 0.0000000000000000, 0.0000048789743382 ] forces: - [ 0.0040011400000000, 0.0000000000000000, -0.0171388100000000 ] - [ 0.0058753800000000, 0.0000000000000000, -0.0154670300000000 ] - [ 0.0047112700000000, 0.0000000000000000, -0.0159433500000000 ] - [ 0.0049338900000000, 0.0000000000000000, -0.0156718400000000 ] - [ -0.0146401800000000, 0.0000000000000000, -0.0243861000000000 ] - [ -0.0072077700000000, 0.0000000000000000, -0.0161242500000000 ] - [ -0.0067942800000000, 0.0000000000000000, -0.0180275600000000 ] - [ -0.0063351800000000, 0.0000000000000000, -0.0180499800000000 ] - [ -0.0048805500000000, 0.0001032700000000, 0.0156393600000000 ] - [ -0.0050188500000000, -0.0002393700000000, 0.0156057900000000 ] - [ -0.0048805500000000, -0.0001032700000000, 0.0156393600000000 ] - [ -0.0050188500000000, 0.0002393700000000, 0.0156057900000000 ] - [ 0.0061454100000000, -0.0000206100000000, 0.0184505700000000 ] - [ 0.0064668400000000, 0.0021386300000000, 0.0176295500000000 ] - [ 0.0061454100000000, 0.0000206100000000, 0.0184505700000000 ] - [ 0.0064668400000000, -0.0021386300000000, 0.0176295500000000 ] - [ 0.1472324800000000, 0.0000000000000000, 0.0131262400000000 ] - [ -0.0014662000000000, 0.0000000000000000, 0.0140971900000000 ] - [ -0.0010323000000000, 0.0000000000000000, 0.0142770800000000 ] - [ -0.0012860500000000, 0.0000000000000000, 0.0142520800000000 ] - [ -0.0069710700000000, 0.0707783200000000, 0.0254472900000000 ] - [ -0.0069639900000000, 0.0703277500000000, 0.0249035700000000 ] - [ -0.0068686700000000, 0.0705450300000000, 0.0252085800000000 ] - [ -0.0068967200000000, 0.0703581700000000, 0.0248122500000000 ] - [ 0.0155042500000000, 0.0003208100000000, -0.0134479000000000 ] - [ 0.0158541600000000, -0.0000641700000000, -0.0129761700000000 ] - [ 0.0155042500000000, -0.0003208100000000, -0.0134479000000000 ] - [ 0.0158541600000000, 0.0000641700000000, -0.0129761700000000 ] - [ -0.0132540400000000, 0.0000000000000000, -0.0077723800000000 ] - [ -0.0986526000000000, 0.0000000000000000, -0.0303512500000000 ] - [ -0.0135011900000000, 0.0000000000000000, -0.0080649000000000 ] - [ -0.0136904900000000, 0.0000000000000000, -0.0082414400000000 ] - [ -0.0178995600000000, -0.0163330300000000, 0.0187268600000000 ] - [ 0.0075478400000000, -0.0003601400000000, -0.0054668900000000 ] - [ 0.0078268800000000, -0.0000864000000000, -0.0049127200000000 ] - [ 0.0080016300000000, 0.0000303100000000, -0.0049850300000000 ] - [ -0.0178995600000000, 0.0163330300000000, 0.0187268600000000 ] - [ 0.0075478400000000, 0.0003601400000000, -0.0054668900000000 ] - [ 0.0078268800000000, 0.0000864000000000, -0.0049127200000000 ] - [ 0.0080016300000000, -0.0000303100000000, -0.0049850300000000 ] - [ -0.0078940900000000, -0.0000715800000000, 0.0048430200000000 ] - [ -0.0078383400000000, 0.0001909300000000, 0.0051088000000000 ] - [ -0.0079232900000000, 0.0000201600000000, 0.0049481300000000 ] - [ -0.0076239800000000, -0.0001252700000000, 0.0044892700000000 ] - [ 0.0072423100000000, -0.0706125700000000, -0.0248590800000000 ] - [ 0.0095475600000000, -0.0700397300000000, -0.0228370600000000 ] - [ 0.0070706100000000, -0.0703754500000000, -0.0250015400000000 ] - [ 0.0068624200000000, -0.0705073600000000, -0.0247879100000000 ] - [ -0.0164939300000000, 0.0000000000000000, 0.0139843900000000 ] - [ -0.0224395600000000, 0.0000000000000000, -0.0081036000000000 ] - [ -0.0157667000000000, 0.0000000000000000, 0.0132527700000000 ] - [ -0.0157280100000000, 0.0000000000000000, 0.0130832500000000 ] - [ 0.0072423100000000, 0.0706125700000000, -0.0248590800000000 ] - [ 0.0095475600000000, 0.0700397300000000, -0.0228370600000000 ] - [ 0.0070706100000000, 0.0703754500000000, -0.0250015400000000 ] - [ 0.0068624200000000, 0.0705073600000000, -0.0247879100000000 ] - [ -0.0079232900000000, -0.0000201600000000, 0.0049481300000000 ] - [ -0.0076239800000000, 0.0001252700000000, 0.0044892700000000 ] - [ -0.0078940900000000, 0.0000715800000000, 0.0048430200000000 ] - [ -0.0078383400000000, -0.0001909300000000, 0.0051088000000000 ] - [ 0.0138440700000000, 0.0001453800000000, 0.0082211000000000 ] - [ 0.0137132900000000, -0.0000637900000000, 0.0078086600000000 ] - [ 0.0138440700000000, -0.0001453800000000, 0.0082211000000000 ] - [ 0.0137132900000000, 0.0000637900000000, 0.0078086600000000 ] - [ -0.0068686700000000, -0.0705450300000000, 0.0252085800000000 ] - [ -0.0068967200000000, -0.0703581700000000, 0.0248122500000000 ] - [ -0.0069710700000000, -0.0707783200000000, 0.0254472900000000 ] - [ -0.0069639900000000, -0.0703277500000000, 0.0249035700000000 ] - [ 0.0010217200000000, -0.0000669500000000, -0.0143042000000000 ] - [ 0.0009521200000000, -0.0003660100000000, -0.0138580500000000 ] - [ 0.0010217200000000, 0.0000669500000000, -0.0143042000000000 ] - [ 0.0009521200000000, 0.0003660100000000, -0.0138580500000000 ] - [ 0.0008386400000000, 0.0000562700000000, -0.0096342600000000 ] - [ 0.0005889500000000, 0.0002116700000000, -0.0092853400000000 ] - [ 0.0008386400000000, -0.0000562700000000, -0.0096342600000000 ] - [ 0.0005889500000000, -0.0002116700000000, -0.0092853400000000 ] - [ -0.0007766900000000, 0.0000000000000000, 0.0089307900000000 ] - [ -0.0007779300000000, 0.0000000000000000, 0.0083534700000000 ] - [ -0.0005579800000000, 0.0000000000000000, 0.0094947600000000 ] - [ -0.0008522300000000, 0.0000000000000000, 0.0095171500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0048181200000000, -0.0008612200000000, -0.0156686300000000 ] - [ 0.0048166900000000, 0.0001991600000000, -0.0156550900000000 ] - [ 0.0048140500000000, 0.0002499400000000, -0.0156548200000000 ] - [ 0.0048153500000000, -0.0000692100000000, -0.0156537300000000 ] - [ -0.0065189700000000, -0.0009397900000000, -0.0181396000000000 ] - [ -0.0065328800000000, -0.0000033500000000, -0.0181657400000000 ] - [ -0.0065402500000000, 0.0004723600000000, -0.0181653700000000 ] - [ -0.0065379700000000, 0.0000859700000000, -0.0181657300000000 ] - [ -0.0046919700000000, -0.0000177300000000, 0.0157022400000000 ] - [ -0.0049556200000000, -0.0002815400000000, 0.0161494800000000 ] - [ -0.0049391200000000, -0.0000193200000000, 0.0156018300000000 ] - [ -0.0046704500000000, -0.0002878600000000, 0.0151519600000000 ] - [ 0.0069996000000000, 0.0004890500000000, 0.0180530700000000 ] - [ 0.0058450200000000, -0.0009701600000000, 0.0177842200000000 ] - [ 0.0060723300000000, 0.0004864400000000, 0.0182845400000000 ] - [ 0.0072342300000000, -0.0009622000000000, 0.0185540700000000 ] - [ -0.0005270600000000, -0.0625171600000000, 0.0133791500000000 ] - [ -0.0012341900000000, 0.0002316300000000, 0.0142283800000000 ] - [ -0.0012334000000000, 0.0000346000000000, 0.0142295300000000 ] - [ -0.0012337300000000, -0.0000189200000000, 0.0142295900000000 ] - [ -0.0069012600000000, 0.0703437200000000, 0.0241296300000000 ] - [ -0.0070689000000000, 0.0703971100000000, 0.0250161800000000 ] - [ -0.0069878800000000, 0.0704375700000000, 0.0252676500000000 ] - [ -0.0069775000000000, 0.0703832600000000, 0.0249362300000000 ] - [ 0.0154536000000000, -0.0002652800000000, -0.0129535300000000 ] - [ 0.0156951900000000, -0.0000168400000000, -0.0133356300000000 ] - [ 0.0161060200000000, -0.0002659900000000, -0.0134497500000000 ] - [ 0.0158608200000000, -0.0000167100000000, -0.0130680900000000 ] - [ -0.0135715700000000, -0.0002058700000000, -0.0080223300000000 ] - [ -0.0137976100000000, 0.0090952900000000, -0.0080215000000000 ] - [ -0.0135720200000000, -0.0000494300000000, -0.0080242700000000 ] - [ -0.0135724300000000, 0.0000900900000000, -0.0080243200000000 ] - [ 0.0165407400000000, 0.0218273100000000, -0.0347657500000000 ] - [ 0.0080411100000000, 0.0006959800000000, -0.0050915200000000 ] - [ 0.0079853900000000, -0.0000095300000000, -0.0048844400000000 ] - [ 0.0079205700000000, -0.0000235200000000, -0.0049738900000000 ] - [ -0.0011667700000000, 0.0219391800000000, 0.0256930200000000 ] - [ 0.0078381900000000, 0.0007410800000000, -0.0048329900000000 ] - [ 0.0079018200000000, 0.0000398100000000, -0.0050381000000000 ] - [ 0.0079658000000000, 0.0000219100000000, -0.0049489500000000 ] - [ -0.0079411000000000, -0.0000019400000000, 0.0050041800000000 ] - [ -0.0083721900000000, 0.0002962100000000, 0.0054840600000000 ] - [ -0.0079441300000000, -0.0000474400000000, 0.0049419800000000 ] - [ -0.0081350300000000, 0.0004918900000000, 0.0046749200000000 ] - [ 0.0070854300000000, -0.0707102000000000, -0.0251180400000000 ] - [ 0.0066368700000000, -0.0666592100000000, -0.0173418300000000 ] - [ 0.0069982200000000, -0.0703680200000000, -0.0249862800000000 ] - [ 0.0070248100000000, -0.0704384500000000, -0.0250792300000000 ] - [ -0.0157737000000000, 0.0003728900000000, 0.0132074200000000 ] - [ -0.0157648400000000, 0.0027675000000000, 0.0131635900000000 ] - [ -0.0157777900000000, -0.0000014000000000, 0.0132023600000000 ] - [ -0.0157793600000000, -0.0000672100000000, 0.0132032900000000 ] - [ 0.0069510200000000, 0.0700763400000000, -0.0248881900000000 ] - [ 0.0073934600000000, 0.0740605500000000, -0.0326342200000000 ] - [ 0.0070390100000000, 0.0704185500000000, -0.0250210500000000 ] - [ 0.0070125000000000, 0.0703503600000000, -0.0249298100000000 ] - [ -0.0079431300000000, -0.0000017600000000, 0.0049813000000000 ] - [ -0.0077552700000000, 0.0005199000000000, 0.0052408900000000 ] - [ -0.0079458500000000, 0.0000440400000000, 0.0049187400000000 ] - [ -0.0075046500000000, 0.0003578300000000, 0.0044186100000000 ] - [ 0.0135687100000000, -0.0000319900000000, 0.0076001100000000 ] - [ 0.0134861000000000, 0.0000312500000000, 0.0080887400000000 ] - [ 0.0135688600000000, -0.0000228000000000, 0.0084445000000000 ] - [ 0.0136576300000000, 0.0000308300000000, 0.0079587200000000 ] - [ -0.0070450200000000, -0.0703510600000000, 0.0247441100000000 ] - [ -0.0070588300000000, -0.0704037500000000, 0.0250705400000000 ] - [ -0.0071320800000000, -0.0704455700000000, 0.0258887500000000 ] - [ -0.0069678000000000, -0.0703891200000000, 0.0249901200000000 ] - [ 0.0013016900000000, 0.0000335800000000, -0.0142664600000000 ] - [ 0.0016000100000000, 0.0000076200000000, -0.0137586200000000 ] - [ 0.0011664800000000, 0.0000327900000000, -0.0141922300000000 ] - [ 0.0008596300000000, -0.0000225900000000, -0.0147025700000000 ] - [ 0.0006281600000000, -0.0001987700000000, -0.0094197500000000 ] - [ 0.0006636200000000, 0.0000764800000000, -0.0095057300000000 ] - [ 0.0007958400000000, -0.0001932900000000, -0.0095001700000000 ] - [ 0.0007612400000000, 0.0000776200000000, -0.0094163500000000 ] - [ -0.0007134800000000, 0.0000771600000000, 0.0094630900000000 ] - [ -0.0007131400000000, -0.0001519500000000, 0.0094600500000000 ] - [ -0.0007118300000000, -0.0000663600000000, 0.0094619800000000 ] - [ -0.0007132000000000, -0.0000103100000000, 0.0094614900000000 ]- atom: 17 displacement: [ -0.0009129693418687, 0.0000000000000000, 0.0099582371422259 ] forces: - [ 0.0069986200000000, 0.0000000000000000, -0.0159649000000000 ] - [ 0.0038293100000000, 0.0000000000000000, -0.0151594600000000 ] - [ 0.0049130300000000, 0.0000000000000000, -0.0156909800000000 ] - [ 0.0047148300000000, 0.0000000000000000, -0.0156112800000000 ] - [ -0.0002488300000000, 0.0000000000000000, -0.0129790500000000 ] - [ -0.0068708200000000, 0.0000000000000000, -0.0194372400000000 ] - [ -0.0064559700000000, 0.0000000000000000, -0.0181351900000000 ] - [ -0.0065447100000000, 0.0000000000000000, -0.0182267900000000 ] - [ -0.0048810000000000, 0.0000101100000000, 0.0158271000000000 ] - [ -0.0049716500000000, 0.0007872500000000, 0.0154050800000000 ] - [ -0.0048810000000000, -0.0000101100000000, 0.0158271000000000 ] - [ -0.0049716500000000, -0.0007872500000000, 0.0154050800000000 ] - [ 0.0062633800000000, -0.0004880800000000, 0.0178449700000000 ] - [ 0.0060537700000000, 0.0002227500000000, 0.0184685100000000 ] - [ 0.0062633800000000, 0.0004880800000000, 0.0178449700000000 ] - [ 0.0060537700000000, -0.0002227500000000, 0.0184685100000000 ] - [ 0.0135121700000000, 0.0000000000000000, -0.1167916000000000 ] - [ -0.0011236400000000, 0.0000000000000000, 0.0143862100000000 ] - [ -0.0012622100000000, 0.0000000000000000, 0.0140724400000000 ] - [ -0.0012610900000000, 0.0000000000000000, 0.0142450500000000 ] - [ -0.0073415500000000, 0.0702406700000000, 0.0256488000000000 ] - [ -0.0070286200000000, 0.0704623700000000, 0.0250760000000000 ] - [ -0.0069320600000000, 0.0705601900000000, 0.0250201000000000 ] - [ -0.0070053800000000, 0.0704168100000000, 0.0250566700000000 ] - [ 0.0159077800000000, 0.0004544400000000, -0.0134155700000000 ] - [ 0.0158227600000000, 0.0000544700000000, -0.0132253900000000 ] - [ 0.0159077800000000, -0.0004544400000000, -0.0134155700000000 ] - [ 0.0158227600000000, -0.0000544700000000, -0.0132253900000000 ] - [ -0.0139869000000000, 0.0000000000000000, -0.0082590400000000 ] - [ -0.0056203800000000, 0.0000000000000000, 0.0049661400000000 ] - [ -0.0135685400000000, 0.0000000000000000, -0.0079486900000000 ] - [ -0.0135457200000000, 0.0000000000000000, -0.0079447600000000 ] - [ -0.0126848300000000, -0.0348590000000000, 0.0338145000000000 ] - [ 0.0080886500000000, 0.0004020900000000, -0.0051280700000000 ] - [ 0.0079673900000000, 0.0000835100000000, -0.0050115500000000 ] - [ 0.0079316200000000, 0.0000376300000000, -0.0049846100000000 ] - [ -0.0126848300000000, 0.0348590000000000, 0.0338145000000000 ] - [ 0.0080886500000000, -0.0004020900000000, -0.0051280700000000 ] - [ 0.0079673900000000, -0.0000835100000000, -0.0050115500000000 ] - [ 0.0079316200000000, -0.0000376300000000, -0.0049846100000000 ] - [ -0.0078920000000000, -0.0000387300000000, 0.0050043300000000 ] - [ -0.0077043100000000, 0.0004228500000000, 0.0049705100000000 ] - [ -0.0079433600000000, -0.0000364200000000, 0.0049070700000000 ] - [ -0.0080001700000000, -0.0001772700000000, 0.0048712200000000 ] - [ 0.0070631000000000, -0.0703125000000000, -0.0249858600000000 ] - [ 0.0107105000000000, -0.0698596500000000, -0.0117951200000000 ] - [ 0.0070712200000000, -0.0703753700000000, -0.0250262600000000 ] - [ 0.0072770900000000, -0.0702249400000000, -0.0247245700000000 ] - [ -0.0166284500000000, 0.0000000000000000, 0.0129304800000000 ] - [ -0.0103858900000000, 0.0000000000000000, 0.0206098700000000 ] - [ -0.0157494600000000, 0.0000000000000000, 0.0131819900000000 ] - [ -0.0159811800000000, 0.0000000000000000, 0.0132846200000000 ] - [ 0.0070631000000000, 0.0703125000000000, -0.0249858600000000 ] - [ 0.0107105000000000, 0.0698596500000000, -0.0117951200000000 ] - [ 0.0070712200000000, 0.0703753700000000, -0.0250262600000000 ] - [ 0.0072770900000000, 0.0702249400000000, -0.0247245700000000 ] - [ -0.0079433600000000, 0.0000364200000000, 0.0049070700000000 ] - [ -0.0080001700000000, 0.0001772700000000, 0.0048712200000000 ] - [ -0.0078920000000000, 0.0000387300000000, 0.0050043300000000 ] - [ -0.0077043100000000, -0.0004228500000000, 0.0049705100000000 ] - [ 0.0135817100000000, -0.0001148000000000, 0.0085096600000000 ] - [ 0.0135733200000000, 0.0000335500000000, 0.0080776700000000 ] - [ 0.0135817100000000, 0.0001148000000000, 0.0085096600000000 ] - [ 0.0135733200000000, -0.0000335500000000, 0.0080776700000000 ] - [ -0.0069320600000000, -0.0705601900000000, 0.0250201000000000 ] - [ -0.0070053800000000, -0.0704168100000000, 0.0250566700000000 ] - [ -0.0073415500000000, -0.0702406700000000, 0.0256488000000000 ] - [ -0.0070286200000000, -0.0704623700000000, 0.0250760000000000 ] - [ 0.0012884900000000, -0.0000432200000000, -0.0141769800000000 ] - [ 0.0008447000000000, 0.0004426900000000, -0.0139625800000000 ] - [ 0.0012884900000000, 0.0000432200000000, -0.0141769800000000 ] - [ 0.0008447000000000, -0.0004426900000000, -0.0139625800000000 ] - [ 0.0008686700000000, 0.0003750400000000, -0.0100952600000000 ] - [ 0.0008636600000000, -0.0001085400000000, -0.0095908400000000 ] - [ 0.0008686700000000, -0.0003750400000000, -0.0100952600000000 ] - [ 0.0008636600000000, 0.0001085400000000, -0.0095908400000000 ] - [ -0.0009597500000000, 0.0000000000000000, 0.0094993700000000 ] - [ 0.0000413300000000, 0.0000000000000000, 0.0113235700000000 ] - [ -0.0007372800000000, 0.0000000000000000, 0.0094102600000000 ] - [ -0.0006642200000000, 0.0000000000000000, 0.0094798700000000 ]- atom: 17 displacement: [ 0.0009129693418687, 0.0000000000000000, -0.0099582371422259 ] forces: - [ 0.0026107300000000, 0.0000000000000000, -0.0153003700000000 ] - [ 0.0058013500000000, 0.0000000000000000, -0.0161447900000000 ] - [ 0.0047168600000000, 0.0000000000000000, -0.0156104800000000 ] - [ 0.0049152600000000, 0.0000000000000000, -0.0156931100000000 ] - [ -0.0129205500000000, 0.0000000000000000, -0.0233732900000000 ] - [ -0.0062145600000000, 0.0000000000000000, -0.0168844500000000 ] - [ -0.0066223800000000, 0.0000000000000000, -0.0181975800000000 ] - [ -0.0065351700000000, 0.0000000000000000, -0.0181068100000000 ] - [ -0.0047488600000000, -0.0000105100000000, 0.0154817800000000 ] - [ -0.0046534900000000, -0.0007940700000000, 0.0159123000000000 ] - [ -0.0047488600000000, 0.0000105100000000, 0.0154817800000000 ] - [ -0.0046534900000000, 0.0007940700000000, 0.0159123000000000 ] - [ 0.0068116800000000, 0.0004845300000000, 0.0184841900000000 ] - [ 0.0070333800000000, -0.0002164400000000, 0.0178496000000000 ] - [ 0.0068116800000000, -0.0004845300000000, 0.0184841900000000 ] - [ 0.0070333800000000, 0.0002164400000000, 0.0178496000000000 ] - [ -0.0137100000000000, 0.0000000000000000, 0.1426832900000000 ] - [ -0.0013412400000000, 0.0000000000000000, 0.0140725600000000 ] - [ -0.0012046300000000, 0.0000000000000000, 0.0143860300000000 ] - [ -0.0012059000000000, 0.0000000000000000, 0.0142141500000000 ] - [ -0.0066868000000000, 0.0705470700000000, 0.0243459700000000 ] - [ -0.0070080500000000, 0.0703249800000000, 0.0249304900000000 ] - [ -0.0071095500000000, 0.0702233400000000, 0.0249826900000000 ] - [ -0.0070316400000000, 0.0703704200000000, 0.0249505200000000 ] - [ 0.0156437500000000, -0.0004597800000000, -0.0129829600000000 ] - [ 0.0157311000000000, -0.0000546100000000, -0.0131793600000000 ] - [ 0.0156437500000000, 0.0004597800000000, -0.0129829600000000 ] - [ 0.0157311000000000, 0.0000546100000000, -0.0131793600000000 ] - [ -0.0131569000000000, 0.0000000000000000, -0.0077850500000000 ] - [ -0.0217812600000000, 0.0000000000000000, -0.0213163000000000 ] - [ -0.0135769400000000, 0.0000000000000000, -0.0080974000000000 ] - [ -0.0135999500000000, 0.0000000000000000, -0.0081019500000000 ] - [ 0.0276132400000000, 0.0335719000000000, -0.0424973700000000 ] - [ 0.0077938100000000, -0.0004473800000000, -0.0047960500000000 ] - [ 0.0079176600000000, -0.0001278100000000, -0.0049135800000000 ] - [ 0.0079550500000000, -0.0000838900000000, -0.0049384300000000 ] - [ 0.0276132400000000, -0.0335719000000000, -0.0424973700000000 ] - [ 0.0077938100000000, 0.0004473800000000, -0.0047960500000000 ] - [ 0.0079176600000000, 0.0001278100000000, -0.0049135800000000 ] - [ 0.0079550500000000, 0.0000838900000000, -0.0049384300000000 ] - [ -0.0079934600000000, -0.0000069500000000, 0.0049179100000000 ] - [ -0.0081874000000000, -0.0004887700000000, 0.0049467800000000 ] - [ -0.0079415800000000, -0.0000098100000000, 0.0050158700000000 ] - [ -0.0078915200000000, 0.0001295400000000, 0.0050761400000000 ] - [ 0.0069743400000000, -0.0704707300000000, -0.0250162900000000 ] - [ 0.0032879700000000, -0.0709175100000000, -0.0380636500000000 ] - [ 0.0069648900000000, -0.0704113100000000, -0.0249803800000000 ] - [ 0.0067546800000000, -0.0705571100000000, -0.0252775900000000 ] - [ -0.0149270600000000, 0.0000000000000000, 0.0134684900000000 ] - [ -0.0210803300000000, 0.0000000000000000, 0.0058614100000000 ] - [ -0.0158057000000000, 0.0000000000000000, 0.0132219200000000 ] - [ -0.0155649900000000, 0.0000000000000000, 0.0131138200000000 ] - [ 0.0069743400000000, 0.0704707300000000, -0.0250162900000000 ] - [ 0.0032879700000000, 0.0709175100000000, -0.0380636500000000 ] - [ 0.0069648900000000, 0.0704113100000000, -0.0249803800000000 ] - [ 0.0067546800000000, 0.0705571100000000, -0.0252775900000000 ] - [ -0.0079415800000000, 0.0000098100000000, 0.0050158700000000 ] - [ -0.0078915200000000, -0.0001295400000000, 0.0050761400000000 ] - [ -0.0079934600000000, 0.0000069500000000, 0.0049179100000000 ] - [ -0.0081874000000000, 0.0004887700000000, 0.0049467800000000 ] - [ 0.0135609000000000, 0.0001103800000000, 0.0075343600000000 ] - [ 0.0135705500000000, -0.0000338200000000, 0.0079706400000000 ] - [ 0.0135609000000000, -0.0001103800000000, 0.0075343600000000 ] - [ 0.0135705500000000, 0.0000338200000000, 0.0079706400000000 ] - [ -0.0071095500000000, -0.0702233400000000, 0.0249826900000000 ] - [ -0.0070316400000000, -0.0703704200000000, 0.0249505200000000 ] - [ -0.0066868000000000, -0.0705470700000000, 0.0243459700000000 ] - [ -0.0070080500000000, -0.0703249800000000, 0.0249304900000000 ] - [ 0.0011783900000000, 0.0000430500000000, -0.0142827600000000 ] - [ 0.0016340000000000, -0.0004297700000000, -0.0145004600000000 ] - [ 0.0011783900000000, -0.0000430500000000, -0.0142827600000000 ] - [ 0.0016340000000000, 0.0004297700000000, -0.0145004600000000 ] - [ 0.0005590000000000, -0.0003729700000000, -0.0088297300000000 ] - [ 0.0005596100000000, 0.0001095100000000, -0.0093339800000000 ] - [ 0.0005590000000000, 0.0003729700000000, -0.0088297300000000 ] - [ 0.0005596100000000, -0.0001095100000000, -0.0093339800000000 ] - [ -0.0004648100000000, 0.0000000000000000, 0.0094197700000000 ] - [ -0.0014674300000000, 0.0000000000000000, 0.0076043400000000 ] - [ -0.0006883100000000, 0.0000000000000000, 0.0095118800000000 ] - [ -0.0007594500000000, 0.0000000000000000, 0.0094406400000000 ]- atom: 21 displacement: [ 0.0099999988097804, 0.0000000000000000, -0.0000048789743382 ] forces: - [ 0.0050374300000000, 0.0002270700000000, -0.0158389700000000 ] - [ 0.0045792700000000, -0.0001300400000000, -0.0155772100000000 ] - [ 0.0057972300000000, 0.0005753400000000, -0.0137507600000000 ] - [ 0.0045128000000000, 0.0001214100000000, -0.0154921000000000 ] - [ -0.0061998500000000, 0.0000026500000000, -0.0185177200000000 ] - [ -0.0077923800000000, -0.0007320600000000, -0.0180629400000000 ] - [ -0.0008755200000000, 0.0044410500000000, -0.0233885000000000 ] - [ -0.0066151100000000, 0.0002889300000000, -0.0183291600000000 ] - [ -0.0048313700000000, -0.0000284700000000, 0.0157711600000000 ] - [ 0.0006358800000000, 0.0047515400000000, 0.0136050500000000 ] - [ -0.0047897000000000, -0.0001563800000000, 0.0157174500000000 ] - [ -0.0048514000000000, -0.0001265600000000, 0.0156154400000000 ] - [ 0.0061897700000000, -0.0001924200000000, 0.0185567400000000 ] - [ 0.0064550300000000, 0.0003469200000000, 0.0183385700000000 ] - [ 0.0066018800000000, -0.0001656600000000, 0.0181546000000000 ] - [ 0.0064420500000000, -0.0002090100000000, 0.0181549600000000 ] - [ -0.0012838700000000, 0.0001153400000000, 0.0138951200000000 ] - [ -0.0012886000000000, -0.0000508400000000, 0.0142139600000000 ] - [ -0.0013789200000000, 0.0000301600000000, 0.0143073600000000 ] - [ -0.0013563800000000, 0.0000408200000000, 0.0142316700000000 ] - [ -0.1161193700000000, 0.0809644800000000, -0.0075706700000000 ] - [ -0.0068559500000000, 0.0704424700000000, 0.0249755600000000 ] - [ -0.0076451700000000, 0.0689141100000000, 0.0246579100000000 ] - [ -0.0066853600000000, 0.0705462800000000, 0.0249593600000000 ] - [ 0.0483977600000000, -0.0389102200000000, -0.0225859000000000 ] - [ 0.0157525700000000, -0.0000440200000000, -0.0130136100000000 ] - [ 0.0164903800000000, -0.0001073200000000, -0.0138659200000000 ] - [ 0.0158094100000000, 0.0000175500000000, -0.0131597000000000 ] - [ -0.0134984500000000, 0.0000037500000000, -0.0081138800000000 ] - [ -0.0135555300000000, -0.0001317500000000, -0.0078093900000000 ] - [ -0.0134352700000000, 0.0001267800000000, -0.0085361400000000 ] - [ -0.0136122700000000, -0.0000797400000000, -0.0080781500000000 ] - [ 0.0081030100000000, 0.0000565100000000, -0.0049161000000000 ] - [ 0.0078989400000000, -0.0000243800000000, -0.0050281300000000 ] - [ 0.0078274000000000, -0.0002678000000000, -0.0048448800000000 ] - [ 0.0080442200000000, 0.0000530400000000, -0.0049872300000000 ] - [ 0.0079769000000000, 0.0000398700000000, -0.0049286600000000 ] - [ 0.0079752300000000, -0.0000594100000000, -0.0050449500000000 ] - [ 0.0080735900000000, 0.0001457200000000, -0.0049377200000000 ] - [ 0.0079616800000000, -0.0000664300000000, -0.0050989300000000 ] - [ -0.0078480200000000, -0.0004259500000000, 0.0050091100000000 ] - [ 0.0464540500000000, 0.0159519000000000, 0.0485008200000000 ] - [ -0.0080075600000000, -0.0001367300000000, 0.0049178400000000 ] - [ -0.0079221000000000, 0.0009553400000000, 0.0050293000000000 ] - [ 0.0071287800000000, -0.0703975100000000, -0.0250304800000000 ] - [ 0.0068600600000000, -0.0702954800000000, -0.0247141500000000 ] - [ 0.0072825000000000, -0.0703878200000000, -0.0251287600000000 ] - [ 0.0067584200000000, -0.0704922000000000, -0.0251051500000000 ] - [ -0.0157091500000000, -0.0000563500000000, 0.0133367700000000 ] - [ -0.0158579700000000, 0.0000698700000000, 0.0129347500000000 ] - [ -0.0157371500000000, -0.0001128500000000, 0.0133711300000000 ] - [ -0.0159580600000000, 0.0000808500000000, 0.0131648300000000 ] - [ 0.0071026800000000, 0.0704321400000000, -0.0250341100000000 ] - [ 0.0068194900000000, 0.0703690900000000, -0.0250842300000000 ] - [ 0.0071031800000000, 0.0703913900000000, -0.0250151400000000 ] - [ 0.0068208500000000, 0.0704475600000000, -0.0249248400000000 ] - [ -0.0077155200000000, 0.0004359400000000, 0.0045784000000000 ] - [ -0.0021400400000000, 0.0147912700000000, 0.0062900200000000 ] - [ -0.0078251500000000, 0.0002631800000000, 0.0050224600000000 ] - [ -0.0076179300000000, -0.0006343900000000, 0.0056730300000000 ] - [ 0.0192515800000000, -0.0044414900000000, 0.0029650600000000 ] - [ 0.0142574700000000, -0.0002379500000000, 0.0080485000000000 ] - [ 0.0134342800000000, 0.0004180300000000, 0.0080013500000000 ] - [ 0.0136583800000000, 0.0001438900000000, 0.0080549700000000 ] - [ -0.0056877900000000, -0.0748941800000000, 0.0290866700000000 ] - [ -0.0067343700000000, -0.0705530900000000, 0.0250962700000000 ] - [ -0.0111658400000000, -0.0708784700000000, 0.0248078900000000 ] - [ -0.0069187300000000, -0.0703049600000000, 0.0250015900000000 ] - [ 0.0010129600000000, 0.0000695900000000, -0.0142076900000000 ] - [ -0.0013078700000000, -0.0003926700000000, -0.0107313100000000 ] - [ 0.0011803300000000, -0.0000201600000000, -0.0141807700000000 ] - [ 0.0013877000000000, 0.0000057600000000, -0.0139500600000000 ] - [ 0.0010721000000000, -0.0007034800000000, -0.0086258800000000 ] - [ 0.0014456800000000, -0.0002952800000000, -0.0099271200000000 ] - [ 0.0006847700000000, 0.0002512100000000, -0.0094776400000000 ] - [ 0.0007827800000000, 0.0000468200000000, -0.0095059300000000 ] - [ -0.0007229100000000, -0.0000046700000000, 0.0094613600000000 ] - [ -0.0006555000000000, 0.0003209200000000, 0.0094390600000000 ] - [ 0.0003713600000000, 0.0004805000000000, 0.0100665500000000 ] - [ 0.0007703200000000, -0.0010288100000000, 0.0091079400000000 ]- atom: 21 displacement: [ -0.0099999988097804, 0.0000000000000000, 0.0000048789743382 ] forces: - [ 0.0045914100000000, -0.0002297600000000, -0.0154670900000000 ] - [ 0.0050515300000000, 0.0001289200000000, -0.0157296800000000 ] - [ 0.0038245100000000, -0.0005666300000000, -0.0175459000000000 ] - [ 0.0051187400000000, -0.0001195400000000, -0.0158130300000000 ] - [ -0.0068753500000000, -0.0000269900000000, -0.0178216000000000 ] - [ -0.0052850200000000, 0.0007298400000000, -0.0182667700000000 ] - [ -0.0123728500000000, -0.0045814300000000, -0.0127716200000000 ] - [ -0.0064587900000000, -0.0002825500000000, -0.0180025000000000 ] - [ -0.0047999300000000, 0.0000317500000000, 0.0155393400000000 ] - [ -0.0101193300000000, -0.0046100000000000, 0.0176042600000000 ] - [ -0.0048423300000000, 0.0001544900000000, 0.0155881300000000 ] - [ -0.0047721000000000, 0.0001239700000000, 0.0156807600000000 ] - [ 0.0068863200000000, 0.0001935600000000, 0.0177743100000000 ] - [ 0.0066227500000000, -0.0003486600000000, 0.0179810300000000 ] - [ 0.0064734100000000, 0.0001646600000000, 0.0181777100000000 ] - [ 0.0066356300000000, 0.0002063800000000, 0.0181791100000000 ] - [ -0.0011883200000000, -0.0001163600000000, 0.0145619300000000 ] - [ -0.0011785300000000, 0.0000502900000000, 0.0142447900000000 ] - [ -0.0010823700000000, -0.0000266400000000, 0.0141563200000000 ] - [ -0.0011094800000000, -0.0000404900000000, 0.0142279800000000 ] - [ 0.1013097300000000, 0.0575089600000000, 0.0552286600000000 ] - [ -0.0071800600000000, 0.0703422100000000, 0.0250280800000000 ] - [ -0.0064044200000000, 0.0718600500000000, 0.0253261100000000 ] - [ -0.0073503000000000, 0.0702416200000000, 0.0250451300000000 ] - [ -0.0176386100000000, 0.0404497600000000, -0.0034820200000000 ] - [ 0.0157958300000000, 0.0000403400000000, -0.0133901500000000 ] - [ 0.0150507900000000, 0.0001089900000000, -0.0125291700000000 ] - [ 0.0157469600000000, -0.0000176100000000, -0.0132444800000000 ] - [ -0.0136458900000000, -0.0000033300000000, -0.0079331100000000 ] - [ -0.0135879100000000, 0.0001292300000000, -0.0082381300000000 ] - [ -0.0137086600000000, -0.0001283400000000, -0.0075113100000000 ] - [ -0.0135315600000000, 0.0000801800000000, -0.0079667100000000 ] - [ 0.0077823300000000, -0.0000997700000000, -0.0050097300000000 ] - [ 0.0079867900000000, -0.0000217200000000, -0.0048956100000000 ] - [ 0.0080555900000000, 0.0002206000000000, -0.0050763700000000 ] - [ 0.0078423000000000, -0.0000990100000000, -0.0049354200000000 ] - [ 0.0079090900000000, 0.0000049000000000, -0.0049891900000000 ] - [ 0.0079106500000000, 0.0001051900000000, -0.0048770900000000 ] - [ 0.0078092800000000, -0.0000988600000000, -0.0049869800000000 ] - [ 0.0079249300000000, 0.0001127500000000, -0.0048221700000000 ] - [ -0.0080312700000000, 0.0003814400000000, 0.0049100700000000 ] - [ -0.0606710000000000, -0.0151944500000000, -0.0366217800000000 ] - [ -0.0078783500000000, 0.0000911700000000, 0.0050038500000000 ] - [ -0.0079575700000000, -0.0009749700000000, 0.0048993700000000 ] - [ 0.0069076600000000, -0.0703891700000000, -0.0249745400000000 ] - [ 0.0071771500000000, -0.0704879000000000, -0.0252852300000000 ] - [ 0.0067528100000000, -0.0703985900000000, -0.0248752600000000 ] - [ 0.0072759700000000, -0.0702951600000000, -0.0248974500000000 ] - [ -0.0158451100000000, 0.0000558700000000, 0.0130678500000000 ] - [ -0.0156967700000000, -0.0000680200000000, 0.0134687100000000 ] - [ -0.0158174200000000, 0.0001119100000000, 0.0130332000000000 ] - [ -0.0155960300000000, -0.0000841400000000, 0.0132399300000000 ] - [ 0.0069334000000000, 0.0703551100000000, -0.0249730400000000 ] - [ 0.0072148100000000, 0.0704179400000000, -0.0249241100000000 ] - [ 0.0069338800000000, 0.0703944200000000, -0.0249922400000000 ] - [ 0.0072159900000000, 0.0703394400000000, -0.0250859900000000 ] - [ -0.0081730000000000, -0.0003853900000000, 0.0053440600000000 ] - [ -0.0136660900000000, -0.0147820500000000, 0.0037150800000000 ] - [ -0.0080611800000000, -0.0002159700000000, 0.0049014100000000 ] - [ -0.0082507900000000, 0.0006677400000000, 0.0042684400000000 ] - [ 0.0078969300000000, 0.0044821800000000, 0.0130758400000000 ] - [ 0.0128759500000000, 0.0002311100000000, 0.0080052300000000 ] - [ 0.0137103300000000, -0.0004197000000000, 0.0080445800000000 ] - [ 0.0134866300000000, -0.0001437400000000, 0.0079926700000000 ] - [ -0.0084331700000000, -0.0659387300000000, 0.0208504200000000 ] - [ -0.0073010900000000, -0.0702341600000000, 0.0249133100000000 ] - [ -0.0028834500000000, -0.0698298000000000, 0.0251772900000000 ] - [ -0.0071190200000000, -0.0704803500000000, 0.0250064400000000 ] - [ 0.0014617400000000, -0.0000650200000000, -0.0142558800000000 ] - [ 0.0037176400000000, 0.0003712200000000, -0.0177121000000000 ] - [ 0.0012867600000000, 0.0000204800000000, -0.0142781000000000 ] - [ 0.0010730200000000, -0.0000067900000000, -0.0145034500000000 ] - [ 0.0003600600000000, 0.0007033200000000, -0.0103012700000000 ] - [ -0.0000197100000000, 0.0002937100000000, -0.0089949800000000 ] - [ 0.0007409500000000, -0.0002479000000000, -0.0094436800000000 ] - [ 0.0006410600000000, -0.0000463500000000, -0.0094159200000000 ] - [ -0.0007054900000000, 0.0000118300000000, 0.0094581700000000 ] - [ -0.0007697900000000, -0.0003190000000000, 0.0094845100000000 ] - [ -0.0018237100000000, -0.0004988800000000, 0.0088425300000000 ] - [ -0.0021595200000000, 0.0010063800000000, 0.0097942500000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0052729700000000, -0.0002686000000000, -0.0153040100000000 ] - [ 0.0045127500000000, -0.0000465200000000, -0.0157278200000000 ] - [ 0.0051961700000000, 0.0036681900000000, -0.0086781300000000 ] - [ 0.0049465700000000, 0.0000742600000000, -0.0156980700000000 ] - [ -0.0054811500000000, 0.0003658400000000, -0.0180766500000000 ] - [ -0.0074989800000000, -0.0002671300000000, -0.0181630600000000 ] - [ -0.0016988900000000, 0.0034620700000000, -0.0228110500000000 ] - [ -0.0063303400000000, -0.0006968800000000, -0.0184526000000000 ] - [ -0.0055235000000000, -0.0001778200000000, 0.0147210200000000 ] - [ -0.0006718900000000, 0.0045296300000000, 0.0132856400000000 ] - [ -0.0047612700000000, 0.0000457800000000, 0.0156483300000000 ] - [ -0.0049417200000000, -0.0003489500000000, 0.0155576800000000 ] - [ 0.0068535400000000, 0.0002732700000000, 0.0181090800000000 ] - [ 0.0063827000000000, 0.0004716300000000, 0.0185624700000000 ] - [ 0.0066615900000000, -0.0002226400000000, 0.0181477900000000 ] - [ 0.0063911100000000, -0.0003119300000000, 0.0182206700000000 ] - [ -0.0016222200000000, -0.0000522100000000, 0.0140372900000000 ] - [ -0.0011671900000000, 0.0000034100000000, 0.0143050800000000 ] - [ -0.0013876300000000, 0.0000405900000000, 0.0143833500000000 ] - [ -0.0011995700000000, -0.0000107300000000, 0.0142564200000000 ] - [ 0.0057595500000000, -0.0455417700000000, -0.0160148900000000 ] - [ -0.0069673800000000, 0.0704904900000000, 0.0250539900000000 ] - [ -0.0084911800000000, 0.0714363100000000, 0.0250552800000000 ] - [ -0.0068658100000000, 0.0704719800000000, 0.0249945400000000 ] - [ -0.0187134400000000, 0.0583906500000000, 0.0006674600000000 ] - [ 0.0157720200000000, -0.0001316200000000, -0.0133192100000000 ] - [ 0.0163204500000000, 0.0007235400000000, -0.0134740000000000 ] - [ 0.0157731300000000, 0.0000474600000000, -0.0131493100000000 ] - [ -0.0135644000000000, 0.0000124500000000, -0.0079881300000000 ] - [ -0.0134744100000000, -0.0000153200000000, -0.0077684900000000 ] - [ -0.0135523600000000, 0.0000452400000000, -0.0083307100000000 ] - [ -0.0135324000000000, -0.0001204500000000, -0.0082024400000000 ] - [ 0.0079867400000000, 0.0002568400000000, -0.0048965800000000 ] - [ 0.0078519800000000, -0.0000250900000000, -0.0049555800000000 ] - [ 0.0079198100000000, -0.0000759200000000, -0.0049569500000000 ] - [ 0.0079868000000000, -0.0000535300000000, -0.0049347000000000 ] - [ 0.0079920600000000, -0.0001098500000000, -0.0048930000000000 ] - [ 0.0078600700000000, 0.0000250900000000, -0.0049745700000000 ] - [ 0.0079748700000000, -0.0000662900000000, -0.0050016500000000 ] - [ 0.0079683200000000, 0.0000076600000000, -0.0049351100000000 ] - [ -0.0078236000000000, -0.0004858000000000, 0.0049430400000000 ] - [ 0.0035040800000000, 0.0137836200000000, 0.0198357600000000 ] - [ -0.0078992000000000, -0.0000549800000000, 0.0048797800000000 ] - [ -0.0079164000000000, 0.0006253200000000, 0.0053120200000000 ] - [ 0.0070139100000000, -0.0704177800000000, -0.0250333300000000 ] - [ 0.0071141500000000, -0.0702282500000000, -0.0245991200000000 ] - [ 0.0070229200000000, -0.0703498700000000, -0.0249410100000000 ] - [ 0.0069198200000000, -0.0704356300000000, -0.0250441800000000 ] - [ -0.0157000300000000, -0.0000149000000000, 0.0132054000000000 ] - [ -0.0157382900000000, 0.0001885400000000, 0.0130125900000000 ] - [ -0.0156876600000000, -0.0001589700000000, 0.0133299700000000 ] - [ -0.0159087400000000, 0.0000736900000000, 0.0131717600000000 ] - [ 0.0070197800000000, 0.0704023600000000, -0.0249675400000000 ] - [ 0.0069646500000000, 0.0703955900000000, -0.0249400500000000 ] - [ 0.0069796900000000, 0.0704027500000000, -0.0250454700000000 ] - [ 0.0070436200000000, 0.0703962000000000, -0.0249997200000000 ] - [ -0.0081643600000000, 0.0000755000000000, 0.0049008300000000 ] - [ -0.0076037900000000, 0.0095230200000000, 0.0085128000000000 ] - [ -0.0078543000000000, 0.0002350000000000, 0.0050722800000000 ] - [ -0.0077581800000000, -0.0003930300000000, 0.0049287900000000 ] - [ 0.0112386000000000, -0.0005556100000000, 0.0152655900000000 ] - [ 0.0136296800000000, 0.0002517200000000, 0.0077121200000000 ] - [ 0.0133850800000000, -0.0000959800000000, 0.0081665600000000 ] - [ 0.0136269800000000, 0.0001258300000000, 0.0080037000000000 ] - [ -0.0025031500000000, -0.0566948800000000, 0.0270297400000000 ] - [ -0.0068581500000000, -0.0704563300000000, 0.0249185900000000 ] - [ -0.0064902100000000, -0.0659214500000000, 0.0245044000000000 ] - [ -0.0071058800000000, -0.0702884800000000, 0.0250599000000000 ] - [ 0.0014553600000000, -0.0003171700000000, -0.0141300500000000 ] - [ 0.0008811000000000, 0.0036880100000000, -0.0137625600000000 ] - [ 0.0012152300000000, 0.0000249200000000, -0.0142133600000000 ] - [ 0.0013466900000000, -0.0000436900000000, -0.0140530200000000 ] - [ 0.0001847600000000, -0.0001701200000000, -0.0098772100000000 ] - [ 0.0014677000000000, -0.0002571600000000, -0.0098678600000000 ] - [ 0.0006410300000000, 0.0002268000000000, -0.0094954700000000 ] - [ 0.0007889400000000, 0.0001230500000000, -0.0094406700000000 ] - [ -0.0006435900000000, -0.0004587200000000, 0.0097087800000000 ] - [ -0.0004825900000000, 0.0000550900000000, 0.0093866300000000 ] - [ -0.0011280300000000, 0.0000002900000000, 0.0094230200000000 ] - [ -0.0021151100000000, 0.0009024300000000, 0.0098272000000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0043568200000000, 0.0002716000000000, -0.0160064500000000 ] - [ 0.0051166100000000, 0.0000465000000000, -0.0155792800000000 ] - [ 0.0044123200000000, -0.0036856700000000, -0.0227307100000000 ] - [ 0.0046827100000000, -0.0000742400000000, -0.0156093100000000 ] - [ -0.0075861400000000, -0.0003824500000000, -0.0182592800000000 ] - [ -0.0055903700000000, 0.0002604600000000, -0.0181692200000000 ] - [ -0.0114602400000000, -0.0034761700000000, -0.0134508700000000 ] - [ -0.0067478400000000, 0.0006963400000000, -0.0178812700000000 ] - [ -0.0041012800000000, 0.0001747400000000, 0.0165819900000000 ] - [ -0.0088892200000000, -0.0045093600000000, 0.0179761100000000 ] - [ -0.0048699100000000, -0.0000447900000000, 0.0156582800000000 ] - [ -0.0046862200000000, 0.0003500400000000, 0.0157470700000000 ] - [ 0.0062233400000000, -0.0002739300000000, 0.0182219000000000 ] - [ 0.0066958000000000, -0.0004723700000000, 0.0177685000000000 ] - [ 0.0064140900000000, 0.0002240300000000, 0.0181846600000000 ] - [ 0.0066860300000000, 0.0003122500000000, 0.0181117400000000 ] - [ -0.0008440800000000, 0.0000503500000000, 0.0144160400000000 ] - [ -0.0012994000000000, -0.0000037800000000, 0.0141546200000000 ] - [ -0.0010818800000000, -0.0000451600000000, 0.0140727000000000 ] - [ -0.0012684400000000, 0.0000106100000000, 0.0142031200000000 ] - [ -0.0176872300000000, 0.1843202500000000, 0.0654820400000000 ] - [ -0.0070677000000000, 0.0702975900000000, 0.0249505600000000 ] - [ -0.0055450000000000, 0.0693520100000000, 0.0249490400000000 ] - [ -0.0071705000000000, 0.0703144500000000, 0.0250090900000000 ] - [ 0.0482125400000000, -0.0563567900000000, -0.0264900700000000 ] - [ 0.0157806800000000, 0.0001306400000000, -0.0130840900000000 ] - [ 0.0152133700000000, -0.0007438700000000, -0.0129233200000000 ] - [ 0.0157820700000000, -0.0000487300000000, -0.0132545300000000 ] - [ -0.0135805300000000, -0.0000127800000000, -0.0080603500000000 ] - [ -0.0136699600000000, 0.0000139800000000, -0.0082762000000000 ] - [ -0.0135912900000000, -0.0000463200000000, -0.0077138500000000 ] - [ -0.0136129800000000, 0.0001211500000000, -0.0078484000000000 ] - [ 0.0078985900000000, -0.0003053600000000, -0.0050264800000000 ] - [ 0.0080339600000000, -0.0000211000000000, -0.0049678200000000 ] - [ 0.0079688500000000, 0.0000321500000000, -0.0049659200000000 ] - [ 0.0078987700000000, 0.0000073400000000, -0.0049893500000000 ] - [ 0.0078941400000000, 0.0001572900000000, -0.0050310200000000 ] - [ 0.0080258100000000, 0.0000205800000000, -0.0049472100000000 ] - [ 0.0079101100000000, 0.0001113800000000, -0.0049214000000000 ] - [ 0.0079163200000000, 0.0000382900000000, -0.0049873100000000 ] - [ -0.0080616900000000, 0.0004357400000000, 0.0049778000000000 ] - [ -0.0195063900000000, -0.0141344400000000, -0.0099388000000000 ] - [ -0.0079870700000000, 0.0000081700000000, 0.0050424200000000 ] - [ -0.0079767300000000, -0.0006635400000000, 0.0046046700000000 ] - [ 0.0070223200000000, -0.0703699300000000, -0.0249718100000000 ] - [ 0.0069214200000000, -0.0705598000000000, -0.0254032100000000 ] - [ 0.0070121800000000, -0.0704374400000000, -0.0250628100000000 ] - [ 0.0071169500000000, -0.0703515100000000, -0.0249613700000000 ] - [ -0.0158544500000000, 0.0000149300000000, 0.0131994600000000 ] - [ -0.0158163000000000, -0.0001868200000000, 0.0133901900000000 ] - [ -0.0158683400000000, 0.0001602200000000, 0.0130730000000000 ] - [ -0.0156455600000000, -0.0000746200000000, 0.0132354400000000 ] - [ 0.0070166800000000, 0.0703842900000000, -0.0250395400000000 ] - [ 0.0070725600000000, 0.0703901600000000, -0.0250669300000000 ] - [ 0.0070567200000000, 0.0703846900000000, -0.0249624300000000 ] - [ 0.0069947000000000, 0.0703907400000000, -0.0250087200000000 ] - [ -0.0077209500000000, -0.0000249800000000, 0.0050222500000000 ] - [ -0.0082432200000000, -0.0092353400000000, 0.0014732600000000 ] - [ -0.0080307300000000, -0.0001904100000000, 0.0048502400000000 ] - [ -0.0081180700000000, 0.0004400800000000, 0.0050053300000000 ] - [ 0.0158338000000000, 0.0005668700000000, 0.0008328200000000 ] - [ 0.0135102900000000, -0.0002539400000000, 0.0083332800000000 ] - [ 0.0137613300000000, 0.0000961700000000, 0.0078766500000000 ] - [ 0.0135171600000000, -0.0001258600000000, 0.0080428600000000 ] - [ -0.0114610500000000, -0.0839194900000000, 0.0230213500000000 ] - [ -0.0071772100000000, -0.0703319600000000, 0.0250881600000000 ] - [ -0.0075384100000000, -0.0749145800000000, 0.0254868000000000 ] - [ -0.0069308000000000, -0.0704986600000000, 0.0249483300000000 ] - [ 0.0010139600000000, 0.0003174400000000, -0.0143291500000000 ] - [ 0.0016298800000000, -0.0037126500000000, -0.0147553600000000 ] - [ 0.0012514800000000, -0.0000248500000000, -0.0142458600000000 ] - [ 0.0011189600000000, 0.0000451300000000, -0.0144071300000000 ] - [ 0.0012426400000000, 0.0001758100000000, -0.0090421600000000 ] - [ -0.0000397200000000, 0.0002575000000000, -0.0090557400000000 ] - [ 0.0007846600000000, -0.0002285000000000, -0.0094261400000000 ] - [ 0.0006355800000000, -0.0001239700000000, -0.0094816100000000 ] - [ -0.0007804100000000, 0.0004574300000000, 0.0092138600000000 ] - [ -0.0009438300000000, -0.0000588400000000, 0.0095340500000000 ] - [ -0.0002938900000000, -0.0000090600000000, 0.0095025100000000 ] - [ 0.0007088100000000, -0.0009053200000000, 0.0090902700000000 ]- atom: 21 displacement: [ -0.0009129693418687, 0.0000000000000000, 0.0099582371422259 ] forces: - [ 0.0050827700000000, 0.0003657000000000, -0.0161941300000000 ] - [ 0.0047729200000000, 0.0002056000000000, -0.0158020100000000 ] - [ 0.0065643100000000, 0.0052629100000000, -0.0076108600000000 ] - [ 0.0046659600000000, -0.0002001300000000, -0.0157110200000000 ] - [ -0.0067164900000000, 0.0000540100000000, -0.0170253500000000 ] - [ -0.0068133500000000, 0.0000272800000000, -0.0180214500000000 ] - [ -0.0126909000000000, -0.0046163400000000, -0.0121840200000000 ] - [ -0.0062488100000000, -0.0004237500000000, -0.0182971300000000 ] - [ -0.0053509100000000, -0.0002742000000000, 0.0151968100000000 ] - [ -0.0086114900000000, -0.0045446800000000, 0.0189441900000000 ] - [ -0.0049371200000000, -0.0000440600000000, 0.0156598500000000 ] - [ -0.0047470500000000, 0.0000101500000000, 0.0153949700000000 ] - [ 0.0073080400000000, 0.0003361800000000, 0.0173482500000000 ] - [ 0.0054631600000000, 0.0003495500000000, 0.0176522900000000 ] - [ 0.0066126100000000, -0.0000419300000000, 0.0181159800000000 ] - [ 0.0064579400000000, -0.0001544000000000, 0.0183181400000000 ] - [ -0.0016747200000000, -0.0008924400000000, 0.0148736500000000 ] - [ -0.0011286700000000, 0.0000183600000000, 0.0143132100000000 ] - [ -0.0014240200000000, 0.0002587200000000, 0.0142210900000000 ] - [ -0.0010322200000000, -0.0000700700000000, 0.0142994400000000 ] - [ -0.0290877300000000, 0.0285945900000000, -0.0685723000000000 ] - [ -0.0070592500000000, 0.0704401300000000, 0.0249753900000000 ] - [ -0.0072884200000000, 0.0705720000000000, 0.0250717000000000 ] - [ -0.0070918300000000, 0.0703719100000000, 0.0249177700000000 ] - [ 0.0062388000000000, 0.0111002800000000, 0.0004601300000000 ] - [ 0.0157944100000000, -0.0000363500000000, -0.0133751900000000 ] - [ 0.0155919900000000, -0.0000637100000000, -0.0130671600000000 ] - [ 0.0157108700000000, -0.0000833500000000, -0.0132444700000000 ] - [ -0.0136008200000000, -0.0000327500000000, -0.0079978000000000 ] - [ -0.0135080800000000, 0.0001648900000000, -0.0078906400000000 ] - [ -0.0135667300000000, -0.0000403900000000, -0.0078501700000000 ] - [ -0.0136839700000000, -0.0001322800000000, -0.0077462500000000 ] - [ 0.0080254100000000, 0.0005111000000000, -0.0055463200000000 ] - [ 0.0078664800000000, -0.0000436500000000, -0.0049428800000000 ] - [ 0.0080366200000000, -0.0000354200000000, -0.0047465000000000 ] - [ 0.0079043200000000, -0.0000378300000000, -0.0048830500000000 ] - [ 0.0079310900000000, 0.0001915800000000, -0.0045028900000000 ] - [ 0.0078727200000000, 0.0000387900000000, -0.0049118000000000 ] - [ 0.0078345800000000, 0.0002483600000000, -0.0051704500000000 ] - [ 0.0079506300000000, 0.0000640800000000, -0.0048042000000000 ] - [ -0.0079606700000000, -0.0001073900000000, 0.0048994500000000 ] - [ 0.0285857700000000, 0.0178561100000000, 0.0492770200000000 ] - [ -0.0079974000000000, 0.0000427700000000, 0.0049492600000000 ] - [ -0.0078747000000000, 0.0004919500000000, 0.0049187700000000 ] - [ 0.0069801200000000, -0.0704238700000000, -0.0249821000000000 ] - [ 0.0073174500000000, -0.0700005000000000, -0.0247656100000000 ] - [ 0.0068683300000000, -0.0703336000000000, -0.0248269100000000 ] - [ 0.0069400000000000, -0.0704244600000000, -0.0246437000000000 ] - [ -0.0156983300000000, 0.0000580300000000, 0.0131646000000000 ] - [ -0.0157454000000000, 0.0002524100000000, 0.0133203500000000 ] - [ -0.0157478600000000, -0.0000644300000000, 0.0130805900000000 ] - [ -0.0156356600000000, -0.0001534300000000, 0.0133288800000000 ] - [ 0.0069995800000000, 0.0704310300000000, -0.0249458600000000 ] - [ 0.0071170900000000, 0.0703901000000000, -0.0247640600000000 ] - [ 0.0069800500000000, 0.0703584000000000, -0.0249483000000000 ] - [ 0.0069578700000000, 0.0703253500000000, -0.0247815800000000 ] - [ -0.0079512000000000, -0.0001318000000000, 0.0048869600000000 ] - [ -0.0078379400000000, 0.0047235700000000, 0.0039121100000000 ] - [ -0.0080285400000000, -0.0002196200000000, 0.0049154100000000 ] - [ -0.0075923600000000, -0.0002320800000000, 0.0051415900000000 ] - [ 0.0143898500000000, 0.0049945800000000, 0.0163855900000000 ] - [ 0.0138434800000000, 0.0000837700000000, 0.0078290500000000 ] - [ 0.0136293700000000, -0.0002484100000000, 0.0080860100000000 ] - [ 0.0135695800000000, 0.0000080700000000, 0.0079369900000000 ] - [ -0.0030608900000000, -0.0720159200000000, 0.0222040900000000 ] - [ -0.0069530000000000, -0.0702932700000000, 0.0248089600000000 ] - [ -0.0068283100000000, -0.0698369900000000, 0.0229888900000000 ] - [ -0.0070304600000000, -0.0704570400000000, 0.0251230600000000 ] - [ 0.0011121300000000, -0.0001219800000000, -0.0142281800000000 ] - [ -0.0007020000000000, 0.0077338200000000, -0.0015162800000000 ] - [ 0.0012365600000000, 0.0000183900000000, -0.0142575900000000 ] - [ 0.0010038600000000, -0.0000763800000000, -0.0139986500000000 ] - [ 0.0015422300000000, -0.0006174400000000, -0.0081636600000000 ] - [ 0.0000440100000000, 0.0002035900000000, -0.0088342800000000 ] - [ 0.0006953700000000, 0.0002823600000000, -0.0093722100000000 ] - [ 0.0007782700000000, 0.0000278400000000, -0.0094155600000000 ] - [ -0.0006822800000000, -0.0002747900000000, 0.0095190900000000 ] - [ -0.0005981600000000, -0.0003235500000000, 0.0093132100000000 ] - [ 0.0002440800000000, 0.0006022200000000, 0.0095616100000000 ] - [ -0.0003329300000000, 0.0000541300000000, 0.0092281400000000 ]- atom: 21 displacement: [ 0.0009129693418687, 0.0000000000000000, -0.0099582371422259 ] forces: - [ 0.0045473200000000, -0.0003609300000000, -0.0151258900000000 ] - [ 0.0048556900000000, -0.0002060400000000, -0.0155067200000000 ] - [ 0.0030023600000000, -0.0054502300000000, -0.0238851400000000 ] - [ 0.0049667500000000, 0.0002013500000000, -0.0155967400000000 ] - [ -0.0063652800000000, -0.0000477900000000, -0.0192991600000000 ] - [ -0.0062545900000000, -0.0000190800000000, -0.0183084600000000 ] - [ -0.0005255000000000, 0.0044982000000000, -0.0240949800000000 ] - [ -0.0068232100000000, 0.0004129400000000, -0.0180331700000000 ] - [ -0.0042809100000000, 0.0002672500000000, 0.0161089800000000 ] - [ -0.0009086500000000, 0.0046383600000000, 0.0122886500000000 ] - [ -0.0046907200000000, 0.0000488500000000, 0.0156471900000000 ] - [ -0.0048837200000000, -0.0000087300000000, 0.0159116900000000 ] - [ 0.0057665800000000, -0.0003360900000000, 0.0189888800000000 ] - [ 0.0076031400000000, -0.0003505600000000, 0.0186766000000000 ] - [ 0.0064664400000000, 0.0000424900000000, 0.0182167200000000 ] - [ 0.0066172900000000, 0.0001552700000000, 0.0180136900000000 ] - [ -0.0007981700000000, 0.0008788700000000, 0.0135912700000000 ] - [ -0.0013383600000000, -0.0000183500000000, 0.0141467100000000 ] - [ -0.0010465400000000, -0.0002589200000000, 0.0142346200000000 ] - [ -0.0014362900000000, 0.0000695100000000, 0.0141587800000000 ] - [ 0.0136842700000000, 0.1118906900000000, 0.1180017800000000 ] - [ -0.0069770200000000, 0.0703465300000000, 0.0250293600000000 ] - [ -0.0067362800000000, 0.0701978600000000, 0.0249291700000000 ] - [ -0.0069455100000000, 0.0704145100000000, 0.0250878300000000 ] - [ 0.0253461400000000, -0.0111347500000000, -0.0270892800000000 ] - [ 0.0157658000000000, 0.0000345200000000, -0.0130254900000000 ] - [ 0.0159590400000000, 0.0000599900000000, -0.0133270600000000 ] - [ 0.0158429600000000, 0.0000834300000000, -0.0131592400000000 ] - [ -0.0135428100000000, 0.0000316700000000, -0.0080508700000000 ] - [ -0.0136358600000000, -0.0001625800000000, -0.0081595400000000 ] - [ -0.0135767600000000, 0.0000423100000000, -0.0082018900000000 ] - [ -0.0134595300000000, 0.0001313300000000, -0.0083065700000000 ] - [ 0.0078647700000000, -0.0005566200000000, -0.0043892800000000 ] - [ 0.0080191300000000, -0.0000021500000000, -0.0049803800000000 ] - [ 0.0078499000000000, -0.0000061000000000, -0.0051798000000000 ] - [ 0.0079820900000000, -0.0000079300000000, -0.0050404600000000 ] - [ 0.0079535100000000, -0.0001364500000000, -0.0054125000000000 ] - [ 0.0080138400000000, 0.0000066400000000, -0.0050102200000000 ] - [ 0.0080524800000000, -0.0002035400000000, -0.0047495900000000 ] - [ 0.0079346800000000, -0.0000183600000000, -0.0051187600000000 ] - [ -0.0079273400000000, 0.0000643500000000, 0.0050247700000000 ] - [ -0.0430125700000000, -0.0174138100000000, -0.0385915600000000 ] - [ -0.0078884800000000, -0.0000873700000000, 0.0049746200000000 ] - [ -0.0080029600000000, -0.0005556200000000, 0.0050069700000000 ] - [ 0.0070559100000000, -0.0703636600000000, -0.0250234400000000 ] - [ 0.0067196300000000, -0.0707839500000000, -0.0252422900000000 ] - [ 0.0071688800000000, -0.0704542100000000, -0.0251796800000000 ] - [ 0.0070992300000000, -0.0703602500000000, -0.0253577100000000 ] - [ -0.0158565100000000, -0.0000579400000000, 0.0132402800000000 ] - [ -0.0158110400000000, -0.0002540300000000, 0.0130862200000000 ] - [ -0.0158063800000000, 0.0000650800000000, 0.0133259900000000 ] - [ -0.0159216900000000, 0.0001555600000000, 0.0130765800000000 ] - [ 0.0070377400000000, 0.0703555000000000, -0.0250624800000000 ] - [ 0.0069201800000000, 0.0703947700000000, -0.0252411900000000 ] - [ 0.0070562500000000, 0.0704299000000000, -0.0250614200000000 ] - [ 0.0070809600000000, 0.0704616300000000, -0.0252294000000000 ] - [ -0.0079367700000000, 0.0001719100000000, 0.0050377700000000 ] - [ -0.0080550300000000, -0.0047557600000000, 0.0060321200000000 ] - [ -0.0078575600000000, 0.0002630100000000, 0.0050094000000000 ] - [ -0.0083017700000000, 0.0002795200000000, 0.0047850800000000 ] - [ 0.0127497600000000, -0.0049655800000000, -0.0002997700000000 ] - [ 0.0132967500000000, -0.0000823700000000, 0.0082157400000000 ] - [ 0.0135120500000000, 0.0002495900000000, 0.0079619800000000 ] - [ 0.0135751600000000, -0.0000078700000000, 0.0081100800000000 ] - [ -0.0110090500000000, -0.0688428400000000, 0.0277886400000000 ] - [ -0.0070831700000000, -0.0704917100000000, 0.0251970000000000 ] - [ -0.0072145300000000, -0.0709117700000000, 0.0270253400000000 ] - [ -0.0070073400000000, -0.0703302800000000, 0.0248854000000000 ] - [ 0.0013564900000000, 0.0001205100000000, -0.0142276700000000 ] - [ 0.0032219500000000, -0.0075630700000000, -0.0267444300000000 ] - [ 0.0012303300000000, -0.0000186500000000, -0.0142021600000000 ] - [ 0.0014644900000000, 0.0000749500000000, -0.0144610600000000 ] - [ -0.0001279600000000, 0.0006286400000000, -0.0107640800000000 ] - [ 0.0013876400000000, -0.0002063900000000, -0.0100918900000000 ] - [ 0.0007281400000000, -0.0002880300000000, -0.0095511300000000 ] - [ 0.0006472700000000, -0.0000279300000000, -0.0095069500000000 ] - [ -0.0007420500000000, 0.0002736600000000, 0.0094048000000000 ] - [ -0.0008274000000000, 0.0003250800000000, 0.0096123600000000 ] - [ -0.0016941300000000, -0.0006093500000000, 0.0093597900000000 ] - [ -0.0010935900000000, -0.0000485800000000, 0.0096966000000000 ]- atom: 25 displacement: [ 0.0099999988097804, 0.0000000000000000, -0.0000048789743382 ] forces: - [ 0.0042883100000000, 0.0001789000000000, -0.0168670800000000 ] - [ 0.0049366300000000, -0.0000988600000000, -0.0155504600000000 ] - [ 0.0042883100000000, -0.0001789000000000, -0.0168670800000000 ] - [ 0.0049366300000000, 0.0000988600000000, -0.0155504600000000 ] - [ -0.0080521100000000, -0.0010437800000000, -0.0178161400000000 ] - [ -0.0062018600000000, -0.0011336200000000, -0.0179677800000000 ] - [ -0.0080521100000000, 0.0010437800000000, -0.0178161400000000 ] - [ -0.0062018600000000, 0.0011336200000000, -0.0179677800000000 ] - [ 0.0065962500000000, 0.0000000000000000, 0.0240249000000000 ] - [ -0.0031620400000000, 0.0000000000000000, 0.0150094200000000 ] - [ -0.0049908500000000, 0.0000000000000000, 0.0155478700000000 ] - [ -0.0044674100000000, 0.0000000000000000, 0.0152856300000000 ] - [ 0.0064404800000000, 0.0000000000000000, 0.0181023800000000 ] - [ 0.0065400100000000, 0.0000000000000000, 0.0162734200000000 ] - [ 0.0063706200000000, 0.0000000000000000, 0.0182761700000000 ] - [ 0.0066820700000000, 0.0000000000000000, 0.0182525800000000 ] - [ -0.0009595700000000, -0.0003283400000000, 0.0143882400000000 ] - [ -0.0013097200000000, -0.0000825800000000, 0.0142687400000000 ] - [ -0.0009595700000000, 0.0003283400000000, 0.0143882400000000 ] - [ -0.0013097200000000, 0.0000825800000000, 0.0142687400000000 ] - [ 0.0263474000000000, 0.0362687500000000, 0.0182564500000000 ] - [ -0.0070372700000000, 0.0703892500000000, 0.0250134900000000 ] - [ -0.0062935300000000, 0.0709396900000000, 0.0248772600000000 ] - [ -0.0069865800000000, 0.0703889100000000, 0.0249391200000000 ] - [ -0.1157129900000000, 0.0000000000000000, -0.0135161800000000 ] - [ 0.0151499700000000, 0.0000000000000000, -0.0130053400000000 ] - [ 0.0151222600000000, 0.0000000000000000, -0.0129451100000000 ] - [ 0.0159804100000000, 0.0000000000000000, -0.0131524000000000 ] - [ -0.0135483900000000, -0.0000241500000000, -0.0080233300000000 ] - [ -0.0135347900000000, 0.0002081600000000, -0.0078430800000000 ] - [ -0.0135483900000000, 0.0000241500000000, -0.0080233300000000 ] - [ -0.0135347900000000, -0.0002081600000000, -0.0078430800000000 ] - [ 0.0078194400000000, -0.0000498500000000, -0.0049638500000000 ] - [ 0.0079698700000000, 0.0000406200000000, -0.0050781400000000 ] - [ 0.0077794700000000, -0.0000753900000000, -0.0048526200000000 ] - [ 0.0079737100000000, -0.0000041600000000, -0.0049142300000000 ] - [ 0.0077794700000000, 0.0000753900000000, -0.0048526200000000 ] - [ 0.0079737100000000, 0.0000041600000000, -0.0049142300000000 ] - [ 0.0078194400000000, 0.0000498500000000, -0.0049638500000000 ] - [ 0.0079698700000000, -0.0000406200000000, -0.0050781400000000 ] - [ -0.0067006400000000, -0.0000088900000000, 0.0048787600000000 ] - [ 0.0091378600000000, 0.0028233900000000, 0.0153651100000000 ] - [ -0.0080404700000000, -0.0001376700000000, 0.0049315300000000 ] - [ -0.0077528100000000, 0.0000636100000000, 0.0051446600000000 ] - [ 0.0070858900000000, -0.0703163100000000, -0.0249177700000000 ] - [ 0.0069378700000000, -0.0703534700000000, -0.0249769000000000 ] - [ 0.0070575000000000, -0.0703038800000000, -0.0249696400000000 ] - [ 0.0068362300000000, -0.0705262000000000, -0.0248760000000000 ] - [ -0.0156366900000000, 0.0001297000000000, 0.0132930700000000 ] - [ -0.0156983100000000, 0.0000702400000000, 0.0130401300000000 ] - [ -0.0156366900000000, -0.0001297000000000, 0.0132930700000000 ] - [ -0.0156983100000000, -0.0000702400000000, 0.0130401300000000 ] - [ 0.0070575000000000, 0.0703038800000000, -0.0249696400000000 ] - [ 0.0068362300000000, 0.0705262000000000, -0.0248760000000000 ] - [ 0.0070858900000000, 0.0703163100000000, -0.0249177700000000 ] - [ 0.0069378700000000, 0.0703534700000000, -0.0249769000000000 ] - [ -0.0067006400000000, 0.0000088900000000, 0.0048787600000000 ] - [ 0.0091378600000000, -0.0028233900000000, 0.0153651100000000 ] - [ -0.0080404700000000, 0.0001376700000000, 0.0049315300000000 ] - [ -0.0077528100000000, -0.0000636100000000, 0.0051446600000000 ] - [ 0.0238208000000000, 0.0000000000000000, -0.0098482400000000 ] - [ 0.0135480900000000, 0.0000000000000000, 0.0087820600000000 ] - [ 0.0136194300000000, 0.0000000000000000, 0.0079162600000000 ] - [ 0.0135726900000000, 0.0000000000000000, 0.0080643500000000 ] - [ 0.0263474000000000, -0.0362687500000000, 0.0182564500000000 ] - [ -0.0070372700000000, -0.0703892500000000, 0.0250134900000000 ] - [ -0.0062935300000000, -0.0709396900000000, 0.0248772600000000 ] - [ -0.0069865800000000, -0.0703889100000000, 0.0249391200000000 ] - [ 0.0019571400000000, 0.0000000000000000, -0.0150163000000000 ] - [ 0.0078963000000000, 0.0000000000000000, -0.0082413200000000 ] - [ 0.0012219700000000, 0.0000000000000000, -0.0142020700000000 ] - [ 0.0011807700000000, 0.0000000000000000, -0.0144412600000000 ] - [ 0.0012487400000000, 0.0000000000000000, -0.0108896600000000 ] - [ 0.0004971400000000, 0.0000000000000000, -0.0090529800000000 ] - [ 0.0007944600000000, 0.0000000000000000, -0.0093299600000000 ] - [ 0.0006171100000000, 0.0000000000000000, -0.0094032900000000 ] - [ -0.0004507900000000, 0.0003927200000000, 0.0094804900000000 ] - [ -0.0012283300000000, 0.0000289100000000, 0.0094945300000000 ] - [ -0.0004507900000000, -0.0003927200000000, 0.0094804900000000 ] - [ -0.0012283300000000, -0.0000289100000000, 0.0094945300000000 ]- atom: 25 displacement: [ -0.0099999988097804, 0.0000000000000000, 0.0000048789743382 ] forces: - [ 0.0053366900000000, -0.0001832200000000, -0.0144549700000000 ] - [ 0.0046944300000000, 0.0000979800000000, -0.0157588600000000 ] - [ 0.0053366900000000, 0.0001832200000000, -0.0144549700000000 ] - [ 0.0046944300000000, -0.0000979800000000, -0.0157588600000000 ] - [ -0.0050236000000000, 0.0009915400000000, -0.0185241400000000 ] - [ -0.0068761000000000, 0.0011290400000000, -0.0183585000000000 ] - [ -0.0050236000000000, -0.0009915400000000, -0.0185241400000000 ] - [ -0.0068761000000000, -0.0011290400000000, -0.0183585000000000 ] - [ -0.0164395800000000, 0.0000000000000000, 0.0070594100000000 ] - [ -0.0064572500000000, 0.0000000000000000, 0.0162922700000000 ] - [ -0.0046422000000000, 0.0000000000000000, 0.0157566700000000 ] - [ -0.0051575500000000, 0.0000000000000000, 0.0160139900000000 ] - [ 0.0066523100000000, 0.0000000000000000, 0.0182209100000000 ] - [ 0.0065389900000000, 0.0000000000000000, 0.0200410000000000 ] - [ 0.0067048600000000, 0.0000000000000000, 0.0180570200000000 ] - [ 0.0063956800000000, 0.0000000000000000, 0.0180814700000000 ] - [ -0.0015078500000000, 0.0003242000000000, 0.0140725500000000 ] - [ -0.0011556600000000, 0.0000828400000000, 0.0141906900000000 ] - [ -0.0015078500000000, -0.0003242000000000, 0.0140725500000000 ] - [ -0.0011556600000000, -0.0000828400000000, 0.0141906900000000 ] - [ -0.0396921900000000, 0.1031930000000000, 0.0314078000000000 ] - [ -0.0069936800000000, 0.0703981400000000, 0.0249885000000000 ] - [ -0.0077335400000000, 0.0698330300000000, 0.0251138900000000 ] - [ -0.0070489600000000, 0.0703981000000000, 0.0250659400000000 ] - [ 0.1455450200000000, 0.0000000000000000, -0.0119088800000000 ] - [ 0.0164022100000000, 0.0000000000000000, -0.0133951500000000 ] - [ 0.0164141000000000, 0.0000000000000000, -0.0134482600000000 ] - [ 0.0155757900000000, 0.0000000000000000, -0.0132512500000000 ] - [ -0.0135970200000000, 0.0000258000000000, -0.0080252900000000 ] - [ -0.0136090400000000, -0.0002084300000000, -0.0082047900000000 ] - [ -0.0135970200000000, -0.0000258000000000, -0.0080252900000000 ] - [ -0.0136090400000000, 0.0002084300000000, -0.0082047900000000 ] - [ 0.0080637400000000, 0.0000049200000000, -0.0049620700000000 ] - [ 0.0079171800000000, -0.0000866000000000, -0.0048428900000000 ] - [ 0.0081062000000000, 0.0000289000000000, -0.0050664700000000 ] - [ 0.0079111200000000, -0.0000430600000000, -0.0050082400000000 ] - [ 0.0081062000000000, -0.0000289000000000, -0.0050664700000000 ] - [ 0.0079111200000000, 0.0000430600000000, -0.0050082400000000 ] - [ 0.0080637400000000, -0.0000049200000000, -0.0049620700000000 ] - [ 0.0079171800000000, 0.0000866000000000, -0.0048428900000000 ] - [ -0.0091991600000000, -0.0000551400000000, 0.0050404600000000 ] - [ -0.0247480500000000, -0.0028738500000000, -0.0052840800000000 ] - [ -0.0078462600000000, 0.0000913300000000, 0.0049911800000000 ] - [ -0.0081262200000000, -0.0001000600000000, 0.0047822000000000 ] - [ 0.0069499400000000, -0.0704708500000000, -0.0250888900000000 ] - [ 0.0070987500000000, -0.0704317600000000, -0.0250277800000000 ] - [ 0.0069772800000000, -0.0704845900000000, -0.0250357100000000 ] - [ 0.0071981000000000, -0.0702632500000000, -0.0251297400000000 ] - [ -0.0159180800000000, -0.0001292100000000, 0.0131112600000000 ] - [ -0.0158557800000000, -0.0000687500000000, 0.0133645500000000 ] - [ -0.0159180800000000, 0.0001292100000000, 0.0131112600000000 ] - [ -0.0158557800000000, 0.0000687500000000, 0.0133645500000000 ] - [ 0.0069772800000000, 0.0704845900000000, -0.0250357100000000 ] - [ 0.0071981000000000, 0.0702632500000000, -0.0251297400000000 ] - [ 0.0069499400000000, 0.0704708500000000, -0.0250888900000000 ] - [ 0.0070987500000000, 0.0704317600000000, -0.0250277800000000 ] - [ -0.0091991600000000, 0.0000551400000000, 0.0050404600000000 ] - [ -0.0247480500000000, 0.0028738500000000, -0.0052840800000000 ] - [ -0.0078462600000000, -0.0000913300000000, 0.0049911800000000 ] - [ -0.0081262200000000, 0.0001000600000000, 0.0047822000000000 ] - [ 0.0033424300000000, 0.0000000000000000, 0.0255741800000000 ] - [ 0.0135803800000000, 0.0000000000000000, 0.0072764100000000 ] - [ 0.0135284700000000, 0.0000000000000000, 0.0081273100000000 ] - [ 0.0135720200000000, 0.0000000000000000, 0.0079823500000000 ] - [ -0.0396921900000000, -0.1031930000000000, 0.0314078000000000 ] - [ -0.0069936800000000, -0.0703981400000000, 0.0249885000000000 ] - [ -0.0077335400000000, -0.0698330300000000, 0.0251138900000000 ] - [ -0.0070489600000000, -0.0703981000000000, 0.0250659400000000 ] - [ 0.0005157000000000, 0.0000000000000000, -0.0134399200000000 ] - [ -0.0054420600000000, 0.0000000000000000, -0.0201959300000000 ] - [ 0.0012446100000000, 0.0000000000000000, -0.0142563900000000 ] - [ 0.0012800000000000, 0.0000000000000000, -0.0140141100000000 ] - [ 0.0001743600000000, 0.0000000000000000, -0.0080445700000000 ] - [ 0.0009264600000000, 0.0000000000000000, -0.0098671500000000 ] - [ 0.0006313600000000, 0.0000000000000000, -0.0095908500000000 ] - [ 0.0008074800000000, 0.0000000000000000, -0.0095183200000000 ] - [ -0.0009728300000000, -0.0003870600000000, 0.0094406500000000 ] - [ -0.0001961900000000, -0.0000271000000000, 0.0094266500000000 ] - [ -0.0009728300000000, 0.0003870600000000, 0.0094406500000000 ] - [ -0.0001961900000000, 0.0000271000000000, 0.0094266500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0042209900000000, 0.0010262300000000, -0.0168734500000000 ] - [ 0.0049544900000000, 0.0000002700000000, -0.0157928800000000 ] - [ 0.0054086300000000, 0.0010197800000000, -0.0144314500000000 ] - [ 0.0046762100000000, -0.0000030700000000, -0.0155128400000000 ] - [ -0.0073647200000000, 0.0015211700000000, -0.0169278300000000 ] - [ -0.0066289100000000, -0.0002256700000000, -0.0177094600000000 ] - [ -0.0057386400000000, 0.0014962200000000, -0.0193805300000000 ] - [ -0.0064465900000000, -0.0002281700000000, -0.0186255100000000 ] - [ -0.0047806000000000, 0.0002316700000000, 0.0156689900000000 ] - [ -0.0048086200000000, -0.0021969700000000, 0.0156477300000000 ] - [ -0.0048147400000000, 0.0000374100000000, 0.0156537900000000 ] - [ -0.0048147700000000, 0.0002506600000000, 0.0156543500000000 ] - [ 0.0065426300000000, 0.0009101000000000, 0.0181651700000000 ] - [ 0.0065417900000000, 0.0002599900000000, 0.0181670400000000 ] - [ 0.0065380200000000, 0.0000077200000000, 0.0181656500000000 ] - [ 0.0065384800000000, -0.0000973100000000, 0.0181655600000000 ] - [ -0.0015550500000000, -0.0002642300000000, 0.0146593500000000 ] - [ -0.0011690500000000, -0.0000173200000000, 0.0142902000000000 ] - [ -0.0009148900000000, -0.0002673200000000, 0.0137999800000000 ] - [ -0.0012980700000000, -0.0000164300000000, 0.0141689000000000 ] - [ -0.0456683000000000, 0.1267424300000000, 0.0323524400000000 ] - [ -0.0070595900000000, 0.0702630100000000, 0.0249617400000000 ] - [ -0.0071277700000000, 0.0711217700000000, 0.0249289400000000 ] - [ -0.0070009700000000, 0.0704415800000000, 0.0249205200000000 ] - [ 0.0137318500000000, -0.1344259300000000, -0.0126400900000000 ] - [ 0.0157743400000000, 0.0000598600000000, -0.0132018900000000 ] - [ 0.0157747100000000, 0.0002759100000000, -0.0131986200000000 ] - [ 0.0157770600000000, -0.0000833000000000, -0.0132018100000000 ] - [ -0.0135727000000000, -0.0000720300000000, -0.0080057500000000 ] - [ -0.0134706400000000, 0.0000168900000000, -0.0079424700000000 ] - [ -0.0135721200000000, -0.0000719300000000, -0.0080419500000000 ] - [ -0.0136738100000000, 0.0000182100000000, -0.0081072400000000 ] - [ 0.0078006400000000, 0.0002453400000000, -0.0053375200000000 ] - [ 0.0078529200000000, -0.0000314100000000, -0.0050139900000000 ] - [ 0.0078415800000000, -0.0000182700000000, -0.0052082200000000 ] - [ 0.0079648200000000, -0.0000052400000000, -0.0050077500000000 ] - [ 0.0080480900000000, 0.0000272400000000, -0.0047133000000000 ] - [ 0.0079214100000000, 0.0000415400000000, -0.0049146900000000 ] - [ 0.0080788900000000, 0.0002937800000000, -0.0045888600000000 ] - [ 0.0080329800000000, 0.0000147700000000, -0.0049080900000000 ] - [ -0.0074692000000000, 0.0002666800000000, 0.0043577600000000 ] - [ -0.0198016400000000, 0.0008027600000000, -0.0042212400000000 ] - [ -0.0079382300000000, -0.0001108200000000, 0.0049962700000000 ] - [ -0.0078960000000000, 0.0001349100000000, 0.0047773000000000 ] - [ 0.0069613800000000, -0.0704083800000000, -0.0249498900000000 ] - [ 0.0070876600000000, -0.0702055700000000, -0.0247413500000000 ] - [ 0.0069045100000000, -0.0705524100000000, -0.0250775600000000 ] - [ 0.0071013000000000, -0.0703184400000000, -0.0251497100000000 ] - [ -0.0156479400000000, 0.0001628100000000, 0.0132313200000000 ] - [ -0.0157079200000000, 0.0002022300000000, 0.0131903900000000 ] - [ -0.0159068800000000, 0.0001619200000000, 0.0131733500000000 ] - [ -0.0158468800000000, 0.0002007200000000, 0.0132157300000000 ] - [ 0.0071294500000000, 0.0702336700000000, -0.0249283100000000 ] - [ 0.0069365900000000, 0.0704671500000000, -0.0248559300000000 ] - [ 0.0070737700000000, 0.0703789400000000, -0.0250574500000000 ] - [ 0.0069497400000000, 0.0705812800000000, -0.0252640100000000 ] - [ -0.0084159900000000, 0.0003234500000000, 0.0055703400000000 ] - [ 0.0039044400000000, 0.0009642900000000, 0.0140554200000000 ] - [ -0.0079470600000000, -0.0000650800000000, 0.0049267300000000 ] - [ -0.0079928500000000, 0.0001824000000000, 0.0051458100000000 ] - [ 0.0136100700000000, 0.0089813600000000, 0.0079085000000000 ] - [ 0.0135682600000000, -0.0003050700000000, 0.0080217400000000 ] - [ 0.0135725900000000, -0.0002418700000000, 0.0080229600000000 ] - [ 0.0135722100000000, 0.0000770900000000, 0.0080236400000000 ] - [ 0.0336986100000000, -0.0119958300000000, 0.0172922500000000 ] - [ -0.0069750800000000, -0.0705248500000000, 0.0250421800000000 ] - [ -0.0069116400000000, -0.0696545700000000, 0.0250746200000000 ] - [ -0.0070362300000000, -0.0703448700000000, 0.0250864100000000 ] - [ 0.0012348300000000, 0.0003726900000000, -0.0142299600000000 ] - [ 0.0011776400000000, 0.0027671400000000, -0.0142519400000000 ] - [ 0.0012335000000000, -0.0000015900000000, -0.0142296900000000 ] - [ 0.0012334800000000, -0.0000674700000000, -0.0142288400000000 ] - [ 0.0007159100000000, 0.0002507300000000, -0.0094607900000000 ] - [ 0.0007083500000000, -0.0001167400000000, -0.0094570800000000 ] - [ 0.0007128700000000, -0.0001390100000000, -0.0094619100000000 ] - [ 0.0007123900000000, -0.0000101700000000, -0.0094613400000000 ] - [ -0.0004420900000000, 0.0003312900000000, 0.0093847400000000 ] - [ -0.0017878700000000, -0.0006944600000000, 0.0098564400000000 ] - [ -0.0009910500000000, 0.0003092100000000, 0.0095289600000000 ] - [ 0.0003750700000000, -0.0006945000000000, 0.0090599600000000 ]- atom: 25 displacement: [ -0.0009129693418687, 0.0000000000000000, 0.0099582371422259 ] forces: - [ 0.0042599100000000, -0.0003679100000000, -0.0154405800000000 ] - [ 0.0049093900000000, -0.0000534400000000, -0.0155723300000000 ] - [ 0.0042599100000000, 0.0003679100000000, -0.0154405800000000 ] - [ 0.0049093900000000, 0.0000534400000000, -0.0155723300000000 ] - [ -0.0061593600000000, 0.0018433300000000, -0.0194499800000000 ] - [ -0.0070337300000000, -0.0004231300000000, -0.0178824300000000 ] - [ -0.0061593600000000, -0.0018433300000000, -0.0194499800000000 ] - [ -0.0070337300000000, 0.0004231300000000, -0.0178824300000000 ] - [ 0.0029609300000000, 0.0000000000000000, 0.0217870600000000 ] - [ -0.0058529000000000, 0.0000000000000000, 0.0169987000000000 ] - [ -0.0047019400000000, 0.0000000000000000, 0.0157738800000000 ] - [ -0.0050691100000000, 0.0000000000000000, 0.0158701200000000 ] - [ 0.0050659100000000, 0.0000000000000000, 0.0202096800000000 ] - [ 0.0063130300000000, 0.0000000000000000, 0.0170606000000000 ] - [ 0.0065610800000000, 0.0000000000000000, 0.0181472800000000 ] - [ 0.0064805200000000, 0.0000000000000000, 0.0179846400000000 ] - [ -0.0010148200000000, 0.0002773800000000, 0.0140199300000000 ] - [ -0.0014534900000000, -0.0001265500000000, 0.0141822200000000 ] - [ -0.0010148200000000, -0.0002773800000000, 0.0140199300000000 ] - [ -0.0014534900000000, 0.0001265500000000, 0.0141822200000000 ] - [ -0.0195722500000000, 0.0870002100000000, 0.0385731300000000 ] - [ -0.0068286200000000, 0.0702756200000000, 0.0248437600000000 ] - [ -0.0077534800000000, 0.0700644900000000, 0.0250829800000000 ] - [ -0.0069784300000000, 0.0704458000000000, 0.0249703400000000 ] - [ 0.0272351500000000, 0.0000000000000000, -0.1454903900000000 ] - [ 0.0160271700000000, 0.0000000000000000, -0.0126395600000000 ] - [ 0.0160882500000000, 0.0000000000000000, -0.0136668800000000 ] - [ 0.0158083600000000, 0.0000000000000000, -0.0131983900000000 ] - [ -0.0134253100000000, -0.0000627000000000, -0.0080806500000000 ] - [ -0.0135720400000000, -0.0000150800000000, -0.0079908400000000 ] - [ -0.0134253100000000, 0.0000627000000000, -0.0080806500000000 ] - [ -0.0135720400000000, 0.0000150800000000, -0.0079908400000000 ] - [ 0.0081914800000000, -0.0001838000000000, -0.0046319600000000 ] - [ 0.0078955600000000, 0.0000424000000000, -0.0051189500000000 ] - [ 0.0079066900000000, -0.0000881300000000, -0.0051634500000000 ] - [ 0.0080960700000000, 0.0001055300000000, -0.0050556100000000 ] - [ 0.0079066900000000, 0.0000881300000000, -0.0051634500000000 ] - [ 0.0080960700000000, -0.0001055300000000, -0.0050556100000000 ] - [ 0.0081914800000000, 0.0001838000000000, -0.0046319600000000 ] - [ 0.0078955600000000, -0.0000424000000000, -0.0051189500000000 ] - [ -0.0084219800000000, 0.0009978300000000, 0.0053915900000000 ] - [ -0.0079649100000000, -0.0035603100000000, 0.0070065100000000 ] - [ -0.0078932500000000, -0.0000166300000000, 0.0049138500000000 ] - [ -0.0080305900000000, 0.0001719900000000, 0.0049894800000000 ] - [ 0.0071463900000000, -0.0703970000000000, -0.0250368900000000 ] - [ 0.0067594600000000, -0.0705840800000000, -0.0249127400000000 ] - [ 0.0071828600000000, -0.0702735700000000, -0.0251127000000000 ] - [ 0.0069966400000000, -0.0704123700000000, -0.0248929700000000 ] - [ -0.0156994500000000, 0.0000171300000000, 0.0134144300000000 ] - [ -0.0159472100000000, -0.0000182300000000, 0.0129664200000000 ] - [ -0.0156994500000000, -0.0000171300000000, 0.0134144300000000 ] - [ -0.0159472100000000, 0.0000182300000000, 0.0129664200000000 ] - [ 0.0071828600000000, 0.0702735700000000, -0.0251127000000000 ] - [ 0.0069966400000000, 0.0704123700000000, -0.0248929700000000 ] - [ 0.0071463900000000, 0.0703970000000000, -0.0250368900000000 ] - [ 0.0067594600000000, 0.0705840800000000, -0.0249127400000000 ] - [ -0.0084219800000000, -0.0009978300000000, 0.0053915900000000 ] - [ -0.0079649100000000, 0.0035603100000000, 0.0070065100000000 ] - [ -0.0078932500000000, 0.0000166300000000, 0.0049138500000000 ] - [ -0.0080305900000000, -0.0001719900000000, 0.0049894800000000 ] - [ 0.0057304100000000, 0.0000000000000000, 0.0913759000000000 ] - [ 0.0136298700000000, 0.0000000000000000, 0.0088092800000000 ] - [ 0.0135026000000000, 0.0000000000000000, 0.0079519100000000 ] - [ 0.0136009700000000, 0.0000000000000000, 0.0080841000000000 ] - [ -0.0195722500000000, -0.0870002100000000, 0.0385731300000000 ] - [ -0.0068286200000000, -0.0702756200000000, 0.0248437600000000 ] - [ -0.0077534800000000, -0.0700644900000000, 0.0250829800000000 ] - [ -0.0069784300000000, -0.0704458000000000, 0.0249703400000000 ] - [ 0.0003782700000000, 0.0000000000000000, -0.0145033800000000 ] - [ 0.0220208400000000, 0.0000000000000000, -0.0053414900000000 ] - [ 0.0011831700000000, 0.0000000000000000, -0.0142570900000000 ] - [ 0.0013574500000000, 0.0000000000000000, -0.0141131100000000 ] - [ 0.0001055100000000, 0.0000000000000000, -0.0080565800000000 ] - [ 0.0009913400000000, 0.0000000000000000, -0.0094425100000000 ] - [ 0.0007220100000000, 0.0000000000000000, -0.0095480900000000 ] - [ 0.0007069500000000, 0.0000000000000000, -0.0095331400000000 ] - [ -0.0008249700000000, 0.0003499300000000, 0.0093213700000000 ] - [ -0.0011934700000000, -0.0004336100000000, 0.0095348000000000 ] - [ -0.0008249700000000, -0.0003499300000000, 0.0093213700000000 ] - [ -0.0011934700000000, 0.0004336100000000, 0.0095348000000000 ]- atom: 25 displacement: [ 0.0009129693418687, 0.0000000000000000, -0.0099582371422259 ] forces: - [ 0.0053789500000000, 0.0003763300000000, -0.0158597800000000 ] - [ 0.0047181800000000, 0.0000523800000000, -0.0157334500000000 ] - [ 0.0053789500000000, -0.0003763300000000, -0.0158597800000000 ] - [ 0.0047181800000000, -0.0000523800000000, -0.0157334500000000 ] - [ -0.0069135400000000, -0.0018630000000000, -0.0169076400000000 ] - [ -0.0060445800000000, 0.0004224700000000, -0.0184507500000000 ] - [ -0.0069135400000000, 0.0018630000000000, -0.0169076400000000 ] - [ -0.0060445800000000, -0.0004224700000000, -0.0184507500000000 ] - [ -0.0127263300000000, 0.0000000000000000, 0.0094823500000000 ] - [ -0.0037779500000000, 0.0000000000000000, 0.0143044300000000 ] - [ -0.0049281100000000, 0.0000000000000000, 0.0155329300000000 ] - [ -0.0045615100000000, 0.0000000000000000, 0.0154373800000000 ] - [ 0.0080083400000000, 0.0000000000000000, 0.0161315500000000 ] - [ 0.0067687200000000, 0.0000000000000000, 0.0192603400000000 ] - [ 0.0065166500000000, 0.0000000000000000, 0.0181835900000000 ] - [ 0.0065946800000000, 0.0000000000000000, 0.0183459700000000 ] - [ -0.0014528200000000, -0.0002763200000000, 0.0144369600000000 ] - [ -0.0010149300000000, 0.0001248300000000, 0.0142772300000000 ] - [ -0.0014528200000000, 0.0002763200000000, 0.0144369600000000 ] - [ -0.0010149300000000, -0.0001248300000000, 0.0142772300000000 ] - [ 0.0054626600000000, 0.0538577200000000, 0.0115671100000000 ] - [ -0.0072073700000000, 0.0705094000000000, 0.0251615700000000 ] - [ -0.0062908000000000, 0.0707142200000000, 0.0249236600000000 ] - [ -0.0070571700000000, 0.0703407100000000, 0.0250364500000000 ] - [ 0.0051076900000000, 0.0000000000000000, 0.1141063400000000 ] - [ 0.0155244300000000, 0.0000000000000000, -0.0137591900000000 ] - [ 0.0154696800000000, 0.0000000000000000, -0.0127376600000000 ] - [ 0.0157469100000000, 0.0000000000000000, -0.0132061400000000 ] - [ -0.0137166700000000, 0.0000625500000000, -0.0079674600000000 ] - [ -0.0135726000000000, 0.0000151500000000, -0.0080579800000000 ] - [ -0.0137166700000000, -0.0000625500000000, -0.0079674600000000 ] - [ -0.0135726000000000, -0.0000151500000000, -0.0080579800000000 ] - [ 0.0076906000000000, 0.0001364500000000, -0.0052920800000000 ] - [ 0.0079891000000000, -0.0000894300000000, -0.0048045400000000 ] - [ 0.0079801700000000, 0.0000409500000000, -0.0047574500000000 ] - [ 0.0077917500000000, -0.0001504700000000, -0.0048680100000000 ] - [ 0.0079801700000000, -0.0000409500000000, -0.0047574500000000 ] - [ 0.0077917500000000, 0.0001504700000000, -0.0048680100000000 ] - [ 0.0076906000000000, -0.0001364500000000, -0.0052920800000000 ] - [ 0.0079891000000000, 0.0000894300000000, -0.0048045400000000 ] - [ -0.0074767000000000, -0.0010150400000000, 0.0045437700000000 ] - [ -0.0079895100000000, 0.0034980000000000, 0.0028846800000000 ] - [ -0.0079916000000000, -0.0000300300000000, 0.0050084600000000 ] - [ -0.0078571900000000, -0.0002178400000000, 0.0049327700000000 ] - [ 0.0068911600000000, -0.0703892400000000, -0.0249698200000000 ] - [ 0.0072765000000000, -0.0702013500000000, -0.0250931300000000 ] - [ 0.0068538500000000, -0.0705133500000000, -0.0248918600000000 ] - [ 0.0070383900000000, -0.0703733800000000, -0.0251149300000000 ] - [ -0.0158551200000000, -0.0000168900000000, 0.0129900300000000 ] - [ -0.0156096100000000, 0.0000197100000000, 0.0134367100000000 ] - [ -0.0158551200000000, 0.0000168900000000, 0.0129900300000000 ] - [ -0.0156096100000000, -0.0000197100000000, 0.0134367100000000 ] - [ 0.0068538500000000, 0.0705133500000000, -0.0248918600000000 ] - [ 0.0070383900000000, 0.0703733800000000, -0.0251149300000000 ] - [ 0.0068911600000000, 0.0703892400000000, -0.0249698200000000 ] - [ 0.0072765000000000, 0.0702013500000000, -0.0250931300000000 ] - [ -0.0074767000000000, 0.0010150400000000, 0.0045437700000000 ] - [ -0.0079895100000000, -0.0034980000000000, 0.0028846800000000 ] - [ -0.0079916000000000, 0.0000300300000000, 0.0050084600000000 ] - [ -0.0078571900000000, 0.0002178400000000, 0.0049327700000000 ] - [ 0.0209188900000000, 0.0000000000000000, -0.0706316800000000 ] - [ 0.0134988300000000, 0.0000000000000000, 0.0072453600000000 ] - [ 0.0136387400000000, 0.0000000000000000, 0.0080934000000000 ] - [ 0.0135449300000000, 0.0000000000000000, 0.0079629500000000 ] - [ 0.0054626600000000, -0.0538577200000000, 0.0115671100000000 ] - [ -0.0072073700000000, -0.0705094000000000, 0.0251615700000000 ] - [ -0.0062908000000000, -0.0707142200000000, 0.0249236600000000 ] - [ -0.0070571700000000, -0.0703407100000000, 0.0250364500000000 ] - [ 0.0020701700000000, 0.0000000000000000, -0.0139656600000000 ] - [ -0.0193807400000000, 0.0000000000000000, -0.0229058000000000 ] - [ 0.0012834000000000, 0.0000000000000000, -0.0142023400000000 ] - [ 0.0011108000000000, 0.0000000000000000, -0.0143441200000000 ] - [ 0.0013218300000000, 0.0000000000000000, -0.0109250000000000 ] - [ 0.0004354400000000, 0.0000000000000000, -0.0094773200000000 ] - [ 0.0007022100000000, 0.0000000000000000, -0.0093753300000000 ] - [ 0.0007192900000000, 0.0000000000000000, -0.0093905000000000 ] - [ -0.0006002500000000, -0.0003568400000000, 0.0096007500000000 ] - [ -0.0002243500000000, 0.0004363900000000, 0.0093857800000000 ] - [ -0.0006002500000000, 0.0003568400000000, 0.0096007500000000 ] - [ -0.0002243500000000, -0.0004363900000000, 0.0093857800000000 ]- atom: 29 displacement: [ 0.0099999988097804, 0.0000000000000000, -0.0000048789743382 ] forces: - [ 0.0040215500000000, 0.0000000000000000, -0.0151121000000000 ] - [ 0.0051961400000000, 0.0000000000000000, -0.0141514600000000 ] - [ 0.0047796100000000, 0.0000000000000000, -0.0155748400000000 ] - [ 0.0049550300000000, 0.0000000000000000, -0.0156633200000000 ] - [ -0.0033135300000000, 0.0000000000000000, -0.0234104900000000 ] - [ -0.0063942900000000, 0.0000000000000000, -0.0176784100000000 ] - [ -0.0065119000000000, 0.0000000000000000, -0.0181282500000000 ] - [ -0.0066370900000000, 0.0000000000000000, -0.0181295900000000 ] - [ -0.0044859900000000, 0.0001649000000000, 0.0158404100000000 ] - [ -0.0051478200000000, 0.0000824400000000, 0.0158806100000000 ] - [ -0.0044859900000000, -0.0001649000000000, 0.0158404100000000 ] - [ -0.0051478200000000, -0.0000824400000000, 0.0158806100000000 ] - [ 0.0075908500000000, 0.0003027700000000, 0.0184818500000000 ] - [ 0.0058796500000000, -0.0005352800000000, 0.0177025100000000 ] - [ 0.0075908500000000, -0.0003027700000000, 0.0184818500000000 ] - [ 0.0058796500000000, 0.0005352800000000, 0.0177025100000000 ] - [ -0.0015524400000000, 0.0000000000000000, 0.0137779100000000 ] - [ 0.0838292400000000, 0.0000000000000000, 0.0297332600000000 ] - [ -0.0013045700000000, 0.0000000000000000, 0.0142269500000000 ] - [ -0.0011146000000000, 0.0000000000000000, 0.0142680800000000 ] - [ -0.0069447100000000, 0.0704018100000000, 0.0249812400000000 ] - [ -0.0070020800000000, 0.0704901900000000, 0.0250684700000000 ] - [ -0.0068820300000000, 0.0704123900000000, 0.0250202800000000 ] - [ -0.0070576200000000, 0.0704350600000000, 0.0248881500000000 ] - [ 0.0158012400000000, -0.0000003200000000, -0.0130542400000000 ] - [ 0.0158133400000000, 0.0001008900000000, -0.0131980300000000 ] - [ 0.0158012400000000, 0.0000003200000000, -0.0130542400000000 ] - [ 0.0158133400000000, -0.0001008900000000, -0.0131980300000000 ] - [ -0.1458070500000000, 0.0000000000000000, 0.0027424300000000 ] - [ -0.0140177000000000, 0.0000000000000000, -0.0081786300000000 ] - [ -0.0138387100000000, 0.0000000000000000, -0.0082284800000000 ] - [ -0.0135795200000000, 0.0000000000000000, -0.0079948900000000 ] - [ 0.0089163800000000, -0.0015438900000000, -0.0047117600000000 ] - [ 0.0167735700000000, 0.0062697900000000, -0.0148093300000000 ] - [ 0.0079308200000000, 0.0000234800000000, -0.0050046600000000 ] - [ 0.0078900800000000, -0.0001156500000000, -0.0049430300000000 ] - [ 0.0089163800000000, 0.0015438900000000, -0.0047117600000000 ] - [ 0.0167735700000000, -0.0062697900000000, -0.0148093300000000 ] - [ 0.0079308200000000, -0.0000234800000000, -0.0050046600000000 ] - [ 0.0078900800000000, 0.0001156500000000, -0.0049430300000000 ] - [ -0.0077984400000000, -0.0000271900000000, 0.0050867500000000 ] - [ -0.0078054700000000, -0.0001180200000000, 0.0048698900000000 ] - [ -0.0080022000000000, -0.0002641100000000, 0.0049431600000000 ] - [ -0.0080017900000000, 0.0000038400000000, 0.0049016600000000 ] - [ 0.0127103400000000, -0.0727016100000000, -0.0236885900000000 ] - [ 0.0077148900000000, -0.0703336800000000, -0.0246568700000000 ] - [ 0.0068810200000000, -0.0705808500000000, -0.0249579500000000 ] - [ 0.0071035900000000, -0.0703384100000000, -0.0249976800000000 ] - [ -0.0054684900000000, 0.0000000000000000, 0.0063873400000000 ] - [ -0.0157995100000000, 0.0000000000000000, 0.0132649500000000 ] - [ -0.0157308100000000, 0.0000000000000000, 0.0131376200000000 ] - [ -0.0157771000000000, 0.0000000000000000, 0.0132299900000000 ] - [ 0.0127103400000000, 0.0727016100000000, -0.0236885900000000 ] - [ 0.0077148900000000, 0.0703336800000000, -0.0246568700000000 ] - [ 0.0068810200000000, 0.0705808500000000, -0.0249579500000000 ] - [ 0.0071035900000000, 0.0703384100000000, -0.0249976800000000 ] - [ -0.0080022000000000, 0.0002641100000000, 0.0049431600000000 ] - [ -0.0080017900000000, -0.0000038400000000, 0.0049016600000000 ] - [ -0.0077984400000000, 0.0000271900000000, 0.0050867500000000 ] - [ -0.0078054700000000, 0.0001180200000000, 0.0048698900000000 ] - [ 0.0137435600000000, -0.0000886000000000, 0.0079760400000000 ] - [ 0.0135612100000000, -0.0001116400000000, 0.0081778100000000 ] - [ 0.0137435600000000, 0.0000886000000000, 0.0079760400000000 ] - [ 0.0135612100000000, 0.0001116400000000, 0.0081778100000000 ] - [ -0.0068820300000000, -0.0704123900000000, 0.0250202800000000 ] - [ -0.0070576200000000, -0.0704350600000000, 0.0248881500000000 ] - [ -0.0069447100000000, -0.0704018100000000, 0.0249812400000000 ] - [ -0.0070020800000000, -0.0704901900000000, 0.0250684700000000 ] - [ 0.0009615700000000, -0.0000005500000000, -0.0142430600000000 ] - [ 0.0010905300000000, -0.0000860900000000, -0.0142412800000000 ] - [ 0.0009615700000000, 0.0000005500000000, -0.0142430600000000 ] - [ 0.0010905300000000, 0.0000860900000000, -0.0142412800000000 ] - [ 0.0007394100000000, -0.0002138800000000, -0.0093992500000000 ] - [ 0.0014830200000000, 0.0008196100000000, -0.0101906600000000 ] - [ 0.0007394100000000, 0.0002138800000000, -0.0093992500000000 ] - [ 0.0014830200000000, -0.0008196100000000, -0.0101906600000000 ] - [ -0.0009178200000000, 0.0000000000000000, 0.0099866600000000 ] - [ -0.0005653300000000, 0.0000000000000000, 0.0092141200000000 ] - [ -0.0007629200000000, 0.0000000000000000, 0.0094475200000000 ] - [ -0.0006020300000000, 0.0000000000000000, 0.0093887400000000 ]- atom: 29 displacement: [ -0.0099999988097804, 0.0000000000000000, 0.0000048789743382 ] forces: - [ 0.0056057100000000, 0.0000000000000000, -0.0161876200000000 ] - [ 0.0044329000000000, 0.0000000000000000, -0.0171905000000000 ] - [ 0.0048509500000000, 0.0000000000000000, -0.0157331600000000 ] - [ 0.0046741700000000, 0.0000000000000000, -0.0156435700000000 ] - [ -0.0097723000000000, 0.0000000000000000, -0.0129897000000000 ] - [ -0.0066910200000000, 0.0000000000000000, -0.0186459500000000 ] - [ -0.0065645100000000, 0.0000000000000000, -0.0182025000000000 ] - [ -0.0064393300000000, 0.0000000000000000, -0.0182025300000000 ] - [ -0.0051430900000000, -0.0001657200000000, 0.0154688300000000 ] - [ -0.0044788100000000, -0.0000834000000000, 0.0154268600000000 ] - [ -0.0051430900000000, 0.0001657200000000, 0.0154688300000000 ] - [ -0.0044788100000000, 0.0000834000000000, 0.0154268600000000 ] - [ 0.0054899500000000, -0.0002973800000000, 0.0178466900000000 ] - [ 0.0072082500000000, 0.0005448800000000, 0.0186339700000000 ] - [ 0.0054899500000000, 0.0002973800000000, 0.0178466900000000 ] - [ 0.0072082500000000, -0.0005448800000000, 0.0186339700000000 ] - [ -0.0009165800000000, 0.0000000000000000, 0.0146699700000000 ] - [ -0.0910433100000000, 0.0000000000000000, -0.0025374500000000 ] - [ -0.0011613300000000, 0.0000000000000000, 0.0142320400000000 ] - [ -0.0013530600000000, 0.0000000000000000, 0.0141921800000000 ] - [ -0.0070920800000000, 0.0703863700000000, 0.0250261900000000 ] - [ -0.0070342000000000, 0.0702955900000000, 0.0249375700000000 ] - [ -0.0071558200000000, 0.0703737200000000, 0.0249855700000000 ] - [ -0.0069766600000000, 0.0703549300000000, 0.0251214500000000 ] - [ 0.0157530300000000, 0.0000003000000000, -0.0133509100000000 ] - [ 0.0157398700000000, -0.0001021200000000, -0.0132048900000000 ] - [ 0.0157530300000000, -0.0000003000000000, -0.0133509100000000 ] - [ 0.0157398700000000, 0.0001021200000000, -0.0132048900000000 ] - [ 0.1236615400000000, 0.0000000000000000, -0.0173005400000000 ] - [ -0.0131309000000000, 0.0000000000000000, -0.0078720000000000 ] - [ -0.0133043600000000, 0.0000000000000000, -0.0078157200000000 ] - [ -0.0135659200000000, 0.0000000000000000, -0.0080525500000000 ] - [ 0.0069830600000000, 0.0014621100000000, -0.0052188700000000 ] - [ -0.0011256900000000, -0.0063997500000000, 0.0049555500000000 ] - [ 0.0079542400000000, -0.0000699700000000, -0.0049175200000000 ] - [ 0.0079961200000000, 0.0000701300000000, -0.0049801300000000 ] - [ 0.0069830600000000, -0.0014621100000000, -0.0052188700000000 ] - [ -0.0011256900000000, 0.0063997500000000, 0.0049555500000000 ] - [ 0.0079542400000000, 0.0000699700000000, -0.0049175200000000 ] - [ 0.0079961200000000, -0.0000701300000000, -0.0049801300000000 ] - [ -0.0080895300000000, -0.0000109700000000, 0.0048349300000000 ] - [ -0.0080794200000000, 0.0000723100000000, 0.0050522900000000 ] - [ -0.0078771900000000, 0.0002239700000000, 0.0049737900000000 ] - [ -0.0078842200000000, -0.0000494100000000, 0.0050209600000000 ] - [ 0.0013500300000000, -0.0681003400000000, -0.0263691800000000 ] - [ 0.0063327900000000, -0.0704539100000000, -0.0253330200000000 ] - [ 0.0071570200000000, -0.0702050300000000, -0.0250504900000000 ] - [ 0.0069318800000000, -0.0704487200000000, -0.0250080400000000 ] - [ -0.0259577000000000, 0.0000000000000000, 0.0198291000000000 ] - [ -0.0157668400000000, 0.0000000000000000, 0.0131369200000000 ] - [ -0.0158222500000000, 0.0000000000000000, 0.0132657800000000 ] - [ -0.0157782400000000, 0.0000000000000000, 0.0131734100000000 ] - [ 0.0013500300000000, 0.0681003400000000, -0.0263691800000000 ] - [ 0.0063327900000000, 0.0704539100000000, -0.0253330200000000 ] - [ 0.0071570200000000, 0.0702050300000000, -0.0250504900000000 ] - [ 0.0069318800000000, 0.0704487200000000, -0.0250080400000000 ] - [ -0.0078771900000000, -0.0002239700000000, 0.0049737900000000 ] - [ -0.0078842200000000, 0.0000494100000000, 0.0050209600000000 ] - [ -0.0080895300000000, 0.0000109700000000, 0.0048349300000000 ] - [ -0.0080794200000000, -0.0000723100000000, 0.0050522900000000 ] - [ 0.0134025000000000, 0.0000887000000000, 0.0080723900000000 ] - [ 0.0135825700000000, 0.0001117200000000, 0.0078661800000000 ] - [ 0.0134025000000000, -0.0000887000000000, 0.0080723900000000 ] - [ 0.0135825700000000, -0.0001117200000000, 0.0078661800000000 ] - [ -0.0071558200000000, -0.0703737200000000, 0.0249855700000000 ] - [ -0.0069766600000000, -0.0703549300000000, 0.0251214500000000 ] - [ -0.0070920800000000, -0.0703863700000000, 0.0250261900000000 ] - [ -0.0070342000000000, -0.0702955900000000, 0.0249375700000000 ] - [ 0.0015038300000000, -0.0000007400000000, -0.0142140900000000 ] - [ 0.0013747300000000, 0.0000854500000000, -0.0142182700000000 ] - [ 0.0015038300000000, 0.0000007400000000, -0.0142140900000000 ] - [ 0.0013747300000000, -0.0000854500000000, -0.0142182700000000 ] - [ 0.0006842000000000, 0.0002157100000000, -0.0095256200000000 ] - [ -0.0000604800000000, -0.0008281700000000, -0.0087222900000000 ] - [ 0.0006842000000000, -0.0002157100000000, -0.0095256200000000 ] - [ -0.0000604800000000, 0.0008281700000000, -0.0087222900000000 ] - [ -0.0005062800000000, 0.0000000000000000, 0.0089378700000000 ] - [ -0.0008599700000000, 0.0000000000000000, 0.0097074600000000 ] - [ -0.0006615000000000, 0.0000000000000000, 0.0094750800000000 ] - [ -0.0008236000000000, 0.0000000000000000, 0.0095341600000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0048130800000000, 0.0003659600000000, -0.0156521100000000 ] - [ 0.0048112600000000, 0.0014882400000000, -0.0156499800000000 ] - [ 0.0048149400000000, -0.0002854900000000, -0.0156545700000000 ] - [ 0.0048153500000000, -0.0004098200000000, -0.0156545700000000 ] - [ -0.0065400300000000, -0.0010233900000000, -0.0181622900000000 ] - [ -0.0065383100000000, 0.0005331100000000, -0.0181626300000000 ] - [ -0.0065368500000000, -0.0002880400000000, -0.0181653800000000 ] - [ -0.0065396900000000, -0.0002452400000000, -0.0181641700000000 ] - [ -0.0045462700000000, -0.0002861200000000, 0.0161649300000000 ] - [ -0.0049280700000000, 0.0000460200000000, 0.0156507000000000 ] - [ -0.0050802100000000, -0.0002859100000000, 0.0151433400000000 ] - [ -0.0047049400000000, 0.0000455100000000, 0.0156563900000000 ] - [ 0.0064381500000000, 0.0047654400000000, 0.0168598800000000 ] - [ 0.0060463000000000, -0.0004511900000000, 0.0179325000000000 ] - [ 0.0066658800000000, 0.0050448500000000, 0.0195473100000000 ] - [ 0.0070262400000000, -0.0004483400000000, 0.0183971200000000 ] - [ -0.0012337300000000, -0.0002060300000000, 0.0142259600000000 ] - [ -0.0010539800000000, 0.0090956100000000, 0.0142280500000000 ] - [ -0.0012334200000000, -0.0000496000000000, 0.0142303000000000 ] - [ -0.0012324500000000, 0.0000899100000000, 0.0142296800000000 ] - [ -0.0070154800000000, 0.0704055400000000, 0.0249712700000000 ] - [ -0.0071470100000000, 0.0703797400000000, 0.0251549200000000 ] - [ -0.0068881700000000, 0.0704406900000000, 0.0249728700000000 ] - [ -0.0070985300000000, 0.0702714600000000, 0.0248627100000000 ] - [ 0.0157529600000000, -0.0000700800000000, -0.0132680900000000 ] - [ 0.0159863500000000, 0.0000180300000000, -0.0131974300000000 ] - [ 0.0158030800000000, -0.0000738500000000, -0.0131378200000000 ] - [ 0.0155697500000000, 0.0000170700000000, -0.0132052600000000 ] - [ -0.0138139200000000, -0.0316490800000000, -0.0079782400000000 ] - [ -0.0135746400000000, -0.0000721300000000, -0.0080248000000000 ] - [ -0.0135733000000000, 0.0011271600000000, -0.0080233000000000 ] - [ -0.0135708700000000, 0.0002800600000000, -0.0080233400000000 ] - [ 0.0073550200000000, -0.0005824700000000, -0.0050795500000000 ] - [ 0.0148762500000000, 0.0018015200000000, -0.0080753800000000 ] - [ 0.0080727100000000, 0.0000590700000000, -0.0049945200000000 ] - [ 0.0083364100000000, 0.0000939700000000, -0.0048658800000000 ] - [ 0.0085141100000000, -0.0005691500000000, -0.0048472700000000 ] - [ 0.0009849100000000, 0.0017735700000000, -0.0018477000000000 ] - [ 0.0078153400000000, 0.0001026100000000, -0.0049291700000000 ] - [ 0.0075482700000000, 0.0001395400000000, -0.0050563500000000 ] - [ -0.0076769200000000, 0.0002119400000000, 0.0049058400000000 ] - [ -0.0080568800000000, 0.0000094100000000, 0.0049963400000000 ] - [ -0.0081888000000000, 0.0000310800000000, 0.0052493200000000 ] - [ -0.0079284100000000, -0.0000507400000000, 0.0049050900000000 ] - [ 0.0025690300000000, -0.0709580600000000, -0.0204078100000000 ] - [ 0.0067811100000000, -0.0701354400000000, -0.0249383100000000 ] - [ 0.0074363700000000, -0.0704893200000000, -0.0252133400000000 ] - [ 0.0071625100000000, -0.0702676100000000, -0.0249813100000000 ] - [ -0.0157140400000000, 0.0089818000000000, 0.0130582600000000 ] - [ -0.0157753400000000, -0.0003050500000000, 0.0132030400000000 ] - [ -0.0157764600000000, -0.0002419300000000, 0.0132011900000000 ] - [ -0.0157765300000000, 0.0000771200000000, 0.0132019900000000 ] - [ 0.0114877500000000, 0.0698361100000000, -0.0295934800000000 ] - [ 0.0072501400000000, 0.0706414300000000, -0.0250636800000000 ] - [ 0.0065989900000000, 0.0702974900000000, -0.0247913800000000 ] - [ 0.0068750300000000, 0.0705196300000000, -0.0250251300000000 ] - [ -0.0076941000000000, 0.0000834600000000, 0.0046732000000000 ] - [ -0.0079611800000000, -0.0000041300000000, 0.0050149300000000 ] - [ -0.0082096200000000, 0.0002599400000000, 0.0050204000000000 ] - [ -0.0078296400000000, 0.0000574000000000, 0.0049288500000000 ] - [ 0.0134818400000000, 0.0000384600000000, 0.0082498600000000 ] - [ 0.0134608400000000, 0.0001127300000000, 0.0082966000000000 ] - [ 0.0136589400000000, 0.0000427800000000, 0.0078006800000000 ] - [ 0.0136839500000000, 0.0001122500000000, 0.0077513600000000 ] - [ -0.0071432300000000, -0.0703487900000000, 0.0250341000000000 ] - [ -0.0069385100000000, -0.0705125800000000, 0.0251437100000000 ] - [ -0.0070225200000000, -0.0703799300000000, 0.0250369100000000 ] - [ -0.0068862100000000, -0.0704085300000000, 0.0248515300000000 ] - [ 0.0010908700000000, -0.0000321600000000, -0.0143519400000000 ] - [ 0.0012995500000000, 0.0000316100000000, -0.0141898200000000 ] - [ 0.0013725300000000, -0.0000231000000000, -0.0140998800000000 ] - [ 0.0011703600000000, 0.0000300600000000, -0.0142693500000000 ] - [ 0.0004170500000000, 0.0000668400000000, -0.0098051500000000 ] - [ 0.0013024700000000, 0.0005457700000000, -0.0097484000000000 ] - [ 0.0010081800000000, 0.0000666300000000, -0.0091162000000000 ] - [ 0.0001274700000000, 0.0005415300000000, -0.0091786700000000 ] - [ -0.0007159100000000, -0.0001260800000000, 0.0094589500000000 ] - [ -0.0007122800000000, -0.0000608700000000, 0.0094603900000000 ] - [ -0.0007128700000000, 0.0002192400000000, 0.0094615600000000 ] - [ -0.0007120500000000, 0.0001408900000000, 0.0094616400000000 ]- atom: 29 displacement: [ -0.0009129693418687, 0.0000000000000000, 0.0099582371422259 ] forces: - [ 0.0053927700000000, 0.0000000000000000, -0.0157272200000000 ] - [ 0.0051652900000000, 0.0000000000000000, -0.0176830300000000 ] - [ 0.0047310400000000, 0.0000000000000000, -0.0158742500000000 ] - [ 0.0048355500000000, 0.0000000000000000, -0.0160634700000000 ] - [ -0.0104663100000000, 0.0000000000000000, -0.0097347400000000 ] - [ -0.0070224400000000, 0.0000000000000000, -0.0188485100000000 ] - [ -0.0065682700000000, 0.0000000000000000, -0.0180151100000000 ] - [ -0.0064849500000000, 0.0000000000000000, -0.0179730600000000 ] - [ -0.0052936100000000, 0.0002031200000000, 0.0146029100000000 ] - [ -0.0045523200000000, 0.0000519700000000, 0.0152064800000000 ] - [ -0.0052936100000000, -0.0002031200000000, 0.0146029100000000 ] - [ -0.0045523200000000, -0.0000519700000000, 0.0152064800000000 ] - [ 0.0069186500000000, -0.0010277200000000, 0.0192833000000000 ] - [ 0.0067258300000000, 0.0000398800000000, 0.0186029700000000 ] - [ 0.0069186500000000, 0.0010277200000000, 0.0192833000000000 ] - [ 0.0067258300000000, -0.0000398800000000, 0.0186029700000000 ] - [ -0.0014583300000000, 0.0000000000000000, 0.0140106900000000 ] - [ 0.0138422500000000, 0.0000000000000000, 0.0280678000000000 ] - [ -0.0011864800000000, 0.0000000000000000, 0.0143074900000000 ] - [ -0.0010259600000000, 0.0000000000000000, 0.0143239900000000 ] - [ -0.0071151400000000, 0.0704290200000000, 0.0250231000000000 ] - [ -0.0068072500000000, 0.0706357400000000, 0.0251510700000000 ] - [ -0.0075394500000000, 0.0700853900000000, 0.0251297200000000 ] - [ -0.0070698800000000, 0.0702129600000000, 0.0252873300000000 ] - [ 0.0157764800000000, 0.0000180600000000, -0.0132726600000000 ] - [ 0.0159548200000000, 0.0000731400000000, -0.0131525400000000 ] - [ 0.0157764800000000, -0.0000180600000000, -0.0132726600000000 ] - [ 0.0159548200000000, -0.0000731400000000, -0.0131525400000000 ] - [ 0.0088006200000000, 0.0000000000000000, -0.1369292300000000 ] - [ -0.0136824500000000, 0.0000000000000000, -0.0078918100000000 ] - [ -0.0137517800000000, 0.0000000000000000, -0.0085079000000000 ] - [ -0.0135433300000000, 0.0000000000000000, -0.0080853800000000 ] - [ 0.0080408400000000, -0.0010113800000000, -0.0044857300000000 ] - [ 0.0064996100000000, 0.0023134700000000, -0.0019883400000000 ] - [ 0.0079095900000000, -0.0000127000000000, -0.0049626300000000 ] - [ 0.0079225300000000, -0.0001038300000000, -0.0049138800000000 ] - [ 0.0080408400000000, 0.0010113800000000, -0.0044857300000000 ] - [ 0.0064996100000000, -0.0023134700000000, -0.0019883400000000 ] - [ 0.0079095900000000, 0.0000127000000000, -0.0049626300000000 ] - [ 0.0079225300000000, 0.0001038300000000, -0.0049138800000000 ] - [ -0.0079364000000000, 0.0000049800000000, 0.0053461600000000 ] - [ -0.0081610000000000, 0.0002097400000000, 0.0050642800000000 ] - [ -0.0082257600000000, -0.0001824500000000, 0.0046682300000000 ] - [ -0.0077792000000000, -0.0000150000000000, 0.0052094600000000 ] - [ 0.0014458600000000, -0.0629557700000000, -0.0171750600000000 ] - [ 0.0069786500000000, -0.0707076300000000, -0.0252278700000000 ] - [ 0.0070091400000000, -0.0702292400000000, -0.0249467200000000 ] - [ 0.0070413900000000, -0.0704176500000000, -0.0250880700000000 ] - [ -0.0347132100000000, 0.0000000000000000, 0.0955725500000000 ] - [ -0.0150196500000000, 0.0000000000000000, 0.0140482500000000 ] - [ -0.0158850700000000, 0.0000000000000000, 0.0131266100000000 ] - [ -0.0157370100000000, 0.0000000000000000, 0.0132636000000000 ] - [ 0.0014458600000000, 0.0629557700000000, -0.0171750600000000 ] - [ 0.0069786500000000, 0.0707076300000000, -0.0252278700000000 ] - [ 0.0070091400000000, 0.0702292400000000, -0.0249467200000000 ] - [ 0.0070413900000000, 0.0704176500000000, -0.0250880700000000 ] - [ -0.0082257600000000, 0.0001824500000000, 0.0046682300000000 ] - [ -0.0077792000000000, 0.0000150000000000, 0.0052094600000000 ] - [ -0.0079364000000000, -0.0000049800000000, 0.0053461600000000 ] - [ -0.0081610000000000, -0.0002097400000000, 0.0050642800000000 ] - [ 0.0135077600000000, 0.0002315200000000, 0.0079148400000000 ] - [ 0.0137278800000000, 0.0002811200000000, 0.0080402600000000 ] - [ 0.0135077600000000, -0.0002315200000000, 0.0079148400000000 ] - [ 0.0137278800000000, -0.0002811200000000, 0.0080402600000000 ] - [ -0.0075394500000000, -0.0700853900000000, 0.0251297200000000 ] - [ -0.0070698800000000, -0.0702129600000000, 0.0252873300000000 ] - [ -0.0071151400000000, -0.0704290200000000, 0.0250231000000000 ] - [ -0.0068072500000000, -0.0706357400000000, 0.0251510700000000 ] - [ 0.0010644600000000, -0.0004183700000000, -0.0137617600000000 ] - [ 0.0014627700000000, 0.0000729300000000, -0.0141557700000000 ] - [ 0.0010644600000000, 0.0004183700000000, -0.0137617600000000 ] - [ 0.0014627700000000, -0.0000729300000000, -0.0141557700000000 ] - [ 0.0009304600000000, -0.0000064500000000, -0.0092682800000000 ] - [ -0.0001576700000000, -0.0006075900000000, -0.0091422500000000 ] - [ 0.0009304600000000, 0.0000064500000000, -0.0092682800000000 ] - [ -0.0001576700000000, 0.0006075900000000, -0.0091422500000000 ] - [ -0.0004204000000000, 0.0000000000000000, 0.0093665000000000 ] - [ -0.0009540800000000, 0.0000000000000000, 0.0100175300000000 ] - [ -0.0006800200000000, 0.0000000000000000, 0.0096152500000000 ] - [ -0.0007259000000000, 0.0000000000000000, 0.0096362900000000 ]- atom: 29 displacement: [ 0.0009129693418687, 0.0000000000000000, -0.0099582371422259 ] forces: - [ 0.0042595300000000, 0.0000000000000000, -0.0155636500000000 ] - [ 0.0044663800000000, 0.0000000000000000, -0.0136123900000000 ] - [ 0.0048986600000000, 0.0000000000000000, -0.0154321000000000 ] - [ 0.0047940400000000, 0.0000000000000000, -0.0152400900000000 ] - [ -0.0024227600000000, 0.0000000000000000, -0.0268948800000000 ] - [ -0.0060606100000000, 0.0000000000000000, -0.0174773600000000 ] - [ -0.0065105500000000, 0.0000000000000000, -0.0183163900000000 ] - [ -0.0065916500000000, 0.0000000000000000, -0.0183592100000000 ] - [ -0.0043390700000000, -0.0002062500000000, 0.0167071000000000 ] - [ -0.0050755700000000, -0.0000517600000000, 0.0161007600000000 ] - [ -0.0043390700000000, 0.0002062500000000, 0.0167071000000000 ] - [ -0.0050755700000000, 0.0000517600000000, 0.0161007600000000 ] - [ 0.0061631100000000, 0.0010484200000000, 0.0170379700000000 ] - [ 0.0063455700000000, -0.0000437800000000, 0.0177292500000000 ] - [ 0.0061631100000000, -0.0010484200000000, 0.0170379700000000 ] - [ 0.0063455700000000, 0.0000437800000000, 0.0177292500000000 ] - [ -0.0010110200000000, 0.0000000000000000, 0.0144498200000000 ] - [ -0.0160825600000000, 0.0000000000000000, 0.0005231100000000 ] - [ -0.0012809700000000, 0.0000000000000000, 0.0141511400000000 ] - [ -0.0014411300000000, 0.0000000000000000, 0.0141340300000000 ] - [ -0.0069216500000000, 0.0703582500000000, 0.0249829800000000 ] - [ -0.0072313600000000, 0.0701475400000000, 0.0248556000000000 ] - [ -0.0064939600000000, 0.0707028400000000, 0.0248752600000000 ] - [ -0.0069665000000000, 0.0705724700000000, 0.0247164400000000 ] - [ 0.0157788700000000, -0.0000180800000000, -0.0131324900000000 ] - [ 0.0156011900000000, -0.0000723700000000, -0.0132519300000000 ] - [ 0.0157788700000000, 0.0000180800000000, -0.0131324900000000 ] - [ 0.0156011900000000, 0.0000723700000000, -0.0132519300000000 ] - [ -0.0356692400000000, 0.0000000000000000, 0.1160681400000000 ] - [ -0.0134582800000000, 0.0000000000000000, -0.0081501600000000 ] - [ -0.0133892400000000, 0.0000000000000000, -0.0075397400000000 ] - [ -0.0136020900000000, 0.0000000000000000, -0.0079615200000000 ] - [ 0.0078452600000000, 0.0009681400000000, -0.0054215700000000 ] - [ 0.0094581600000000, -0.0023410900000000, -0.0079602700000000 ] - [ 0.0079759400000000, -0.0000335700000000, -0.0049612100000000 ] - [ 0.0079650000000000, 0.0000582300000000, -0.0050096000000000 ] - [ 0.0078452600000000, -0.0009681400000000, -0.0054215700000000 ] - [ 0.0094581600000000, 0.0023410900000000, -0.0079602700000000 ] - [ 0.0079759400000000, 0.0000335700000000, -0.0049612100000000 ] - [ 0.0079650000000000, -0.0000582300000000, -0.0050096000000000 ] - [ -0.0079497000000000, -0.0000537000000000, 0.0045702600000000 ] - [ -0.0077245900000000, -0.0002568300000000, 0.0048586000000000 ] - [ -0.0076544300000000, 0.0001402500000000, 0.0052569100000000 ] - [ -0.0081070300000000, -0.0000318000000000, 0.0047116700000000 ] - [ 0.0125437400000000, -0.0777481300000000, -0.0326934900000000 ] - [ 0.0070621000000000, -0.0700776800000000, -0.0247831500000000 ] - [ 0.0070270600000000, -0.0705518300000000, -0.0250580700000000 ] - [ 0.0069952500000000, -0.0703681800000000, -0.0249194700000000 ] - [ 0.0023635700000000, 0.0000000000000000, -0.0644284900000000 ] - [ -0.0165223000000000, 0.0000000000000000, 0.0123589400000000 ] - [ -0.0156665500000000, 0.0000000000000000, 0.0132758100000000 ] - [ -0.0158184800000000, 0.0000000000000000, 0.0131402600000000 ] - [ 0.0125437400000000, 0.0777481300000000, -0.0326934900000000 ] - [ 0.0070621000000000, 0.0700776800000000, -0.0247831500000000 ] - [ 0.0070270600000000, 0.0705518300000000, -0.0250580700000000 ] - [ 0.0069952500000000, 0.0703681800000000, -0.0249194700000000 ] - [ -0.0076544300000000, -0.0001402500000000, 0.0052569100000000 ] - [ -0.0081070300000000, 0.0000318000000000, 0.0047116700000000 ] - [ -0.0079497000000000, 0.0000537000000000, 0.0045702600000000 ] - [ -0.0077245900000000, 0.0002568300000000, 0.0048586000000000 ] - [ 0.0136350800000000, -0.0002318800000000, 0.0081333700000000 ] - [ 0.0134157900000000, -0.0002822000000000, 0.0080097100000000 ] - [ 0.0136350800000000, 0.0002318800000000, 0.0081333700000000 ] - [ 0.0134157900000000, 0.0002822000000000, 0.0080097100000000 ] - [ -0.0064939600000000, -0.0707028400000000, 0.0248752600000000 ] - [ -0.0069665000000000, -0.0705724700000000, 0.0247164400000000 ] - [ -0.0069216500000000, -0.0703582500000000, 0.0249829800000000 ] - [ -0.0072313600000000, -0.0701475400000000, 0.0248556000000000 ] - [ 0.0014058900000000, 0.0004225300000000, -0.0147029200000000 ] - [ 0.0010045900000000, -0.0000722100000000, -0.0143035400000000 ] - [ 0.0014058900000000, -0.0004225300000000, -0.0147029200000000 ] - [ 0.0010045900000000, 0.0000722100000000, -0.0143035400000000 ] - [ 0.0004932200000000, 0.0000101500000000, -0.0096576500000000 ] - [ 0.0015792200000000, 0.0006066900000000, -0.0097816200000000 ] - [ 0.0004932200000000, -0.0000101500000000, -0.0096576500000000 ] - [ 0.0015792200000000, -0.0006066900000000, -0.0097816200000000 ] - [ -0.0010040500000000, 0.0000000000000000, 0.0095626300000000 ] - [ -0.0004690700000000, 0.0000000000000000, 0.0089009700000000 ] - [ -0.0007442000000000, 0.0000000000000000, 0.0093070600000000 ] - [ -0.0006997600000000, 0.0000000000000000, 0.0092862600000000 ]- atom: 33 displacement: [ 0.0099999988097804, 0.0000000000000000, -0.0000048789743382 ] forces: - [ 0.0038529100000000, 0.0000268800000000, -0.0194263500000000 ] - [ 0.0046528200000000, 0.0006463100000000, -0.0168604600000000 ] - [ 0.0046873600000000, -0.0000932500000000, -0.0156868400000000 ] - [ 0.0049121400000000, -0.0003385400000000, -0.0156423800000000 ] - [ -0.0076466900000000, 0.0000073000000000, -0.0183171800000000 ] - [ -0.0065457000000000, 0.0002069200000000, -0.0170749900000000 ] - [ -0.0067077800000000, -0.0001199300000000, -0.0181509700000000 ] - [ -0.0063519200000000, -0.0001618700000000, -0.0181303200000000 ] - [ -0.0048335400000000, 0.0000911200000000, 0.0154848600000000 ] - [ -0.0044954000000000, -0.0012931400000000, 0.0171000600000000 ] - [ -0.0050866000000000, -0.0000922200000000, 0.0154906700000000 ] - [ -0.0045268500000000, -0.0002676100000000, 0.0148094500000000 ] - [ 0.0126195800000000, 0.0054958600000000, 0.0195217200000000 ] - [ 0.0084556000000000, -0.0002849500000000, 0.0174572600000000 ] - [ 0.0063173900000000, -0.0005390400000000, 0.0183918500000000 ] - [ 0.0066659900000000, -0.0020630500000000, 0.0189641800000000 ] - [ 0.0245998900000000, 0.0090711200000000, -0.0038570200000000 ] - [ -0.0008494600000000, 0.0000975600000000, 0.0144105700000000 ] - [ -0.0011167000000000, 0.0000422700000000, 0.0142649600000000 ] - [ -0.0012922200000000, -0.0000224700000000, 0.0142125400000000 ] - [ -0.0068561400000000, 0.0704366300000000, 0.0250913000000000 ] - [ -0.0070619000000000, 0.0703026700000000, 0.0249220700000000 ] - [ -0.0071319300000000, 0.0703695500000000, 0.0250866400000000 ] - [ -0.0069173000000000, 0.0704373900000000, 0.0249725000000000 ] - [ 0.0156553000000000, -0.0001424800000000, -0.0129570800000000 ] - [ 0.0158031500000000, -0.0000900800000000, -0.0132473000000000 ] - [ 0.0156142300000000, -0.0001026200000000, -0.0132528100000000 ] - [ 0.0158092100000000, 0.0000214700000000, -0.0130464700000000 ] - [ -0.0126001100000000, -0.0005718000000000, -0.0078377400000000 ] - [ -0.0045560400000000, 0.0069769700000000, -0.0087142000000000 ] - [ -0.0135838200000000, 0.0001281700000000, -0.0080581300000000 ] - [ -0.0136252000000000, 0.0003940900000000, -0.0080489100000000 ] - [ -0.1123013700000000, -0.0193661200000000, -0.0345642800000000 ] - [ 0.0076001800000000, 0.0004066300000000, -0.0050048100000000 ] - [ 0.0080762200000000, 0.0005411400000000, -0.0048734000000000 ] - [ 0.0080454800000000, -0.0000187900000000, -0.0049137100000000 ] - [ 0.0070775100000000, 0.0008094200000000, 0.0019617700000000 ] - [ 0.0079005200000000, 0.0003387100000000, -0.0049839700000000 ] - [ 0.0071935100000000, -0.0001040500000000, -0.0053142700000000 ] - [ 0.0079592700000000, 0.0000982600000000, -0.0049978400000000 ] - [ -0.0080105300000000, -0.0000467500000000, 0.0049031900000000 ] - [ -0.0075846300000000, -0.0001113200000000, 0.0047251200000000 ] - [ -0.0080109700000000, -0.0000382400000000, 0.0049707000000000 ] - [ -0.0075837100000000, 0.0000096600000000, 0.0045650900000000 ] - [ 0.0072456200000000, -0.0706135900000000, -0.0249892600000000 ] - [ 0.0127756000000000, -0.0700659900000000, -0.0243591100000000 ] - [ 0.0071361200000000, -0.0703050900000000, -0.0250771800000000 ] - [ 0.0073299100000000, -0.0702033700000000, -0.0246120900000000 ] - [ -0.0145342800000000, -0.0004689200000000, 0.0128527800000000 ] - [ 0.0012860700000000, 0.0119192200000000, 0.0148222300000000 ] - [ -0.0158746500000000, -0.0000047000000000, 0.0132423500000000 ] - [ -0.0155847700000000, -0.0000482700000000, 0.0131303700000000 ] - [ 0.0071108500000000, 0.0702726500000000, -0.0250136500000000 ] - [ 0.0614207600000000, 0.0585302800000000, 0.0167984000000000 ] - [ 0.0069542400000000, 0.0703506500000000, -0.0250641200000000 ] - [ 0.0070354300000000, 0.0703616100000000, -0.0249353900000000 ] - [ -0.0080238700000000, -0.0000003800000000, 0.0050426600000000 ] - [ -0.0075637700000000, -0.0000153000000000, 0.0048468900000000 ] - [ -0.0079693000000000, 0.0000495500000000, 0.0048874200000000 ] - [ -0.0078767700000000, -0.0002574000000000, 0.0049803300000000 ] - [ 0.0135078900000000, 0.0002487000000000, 0.0077272500000000 ] - [ 0.0135136600000000, -0.0000163300000000, 0.0081832400000000 ] - [ 0.0137175800000000, -0.0002685200000000, 0.0080423400000000 ] - [ 0.0137094500000000, 0.0001134700000000, 0.0078173800000000 ] - [ -0.0068852900000000, -0.0704252600000000, 0.0249050300000000 ] - [ -0.0070001900000000, -0.0704195600000000, 0.0250136700000000 ] - [ -0.0069835900000000, -0.0704428300000000, 0.0249941400000000 ] - [ -0.0069857400000000, -0.0703107300000000, 0.0249362000000000 ] - [ 0.0012144800000000, 0.0000006200000000, -0.0142320300000000 ] - [ 0.0009177200000000, 0.0001901500000000, -0.0143101800000000 ] - [ 0.0011836100000000, -0.0000023900000000, -0.0141829900000000 ] - [ 0.0011278300000000, 0.0004343500000000, -0.0139912600000000 ] - [ 0.0008812900000000, 0.0001045000000000, -0.0091953300000000 ] - [ 0.0001270900000000, -0.0000135200000000, -0.0094848400000000 ] - [ 0.0007715900000000, -0.0000123700000000, -0.0094673500000000 ] - [ 0.0011460500000000, 0.0007487900000000, -0.0089824700000000 ] - [ -0.0003217500000000, 0.0000095200000000, 0.0095171200000000 ] - [ -0.0012965800000000, -0.0008505700000000, 0.0088946700000000 ] - [ -0.0006206200000000, 0.0000563700000000, 0.0094660100000000 ] - [ -0.0008133800000000, 0.0002668800000000, 0.0094516700000000 ]- atom: 33 displacement: [ -0.0099999988097804, 0.0000000000000000, 0.0000048789743382 ] forces: - [ 0.0057729900000000, -0.0000477700000000, -0.0119204800000000 ] - [ 0.0049717200000000, -0.0006426600000000, -0.0144518800000000 ] - [ 0.0049410400000000, 0.0000951700000000, -0.0156185300000000 ] - [ 0.0047193000000000, 0.0003380900000000, -0.0156636200000000 ] - [ -0.0054314600000000, -0.0000201400000000, -0.0180035500000000 ] - [ -0.0065295200000000, -0.0002084900000000, -0.0192547800000000 ] - [ -0.0063681800000000, 0.0001230000000000, -0.0181811600000000 ] - [ -0.0067241800000000, 0.0001625900000000, -0.0182018400000000 ] - [ -0.0047946900000000, -0.0000920200000000, 0.0158211600000000 ] - [ -0.0051289300000000, 0.0012834700000000, 0.0142277300000000 ] - [ -0.0045443500000000, 0.0000924800000000, 0.0158156300000000 ] - [ -0.0051000800000000, 0.0002660300000000, 0.0164946300000000 ] - [ 0.0003611600000000, -0.0056246500000000, 0.0167838400000000 ] - [ 0.0046308000000000, 0.0002818300000000, 0.0188687600000000 ] - [ 0.0067661900000000, 0.0005396000000000, 0.0179379800000000 ] - [ 0.0064046900000000, 0.0020441400000000, 0.0173744600000000 ] - [ -0.0268850400000000, -0.0086641700000000, 0.0319153400000000 ] - [ -0.0016378500000000, -0.0001054400000000, 0.0140418300000000 ] - [ -0.0013500200000000, -0.0000411500000000, 0.0141934400000000 ] - [ -0.0011741900000000, 0.0000228800000000, 0.0142467400000000 ] - [ -0.0071768500000000, 0.0703485600000000, 0.0249001400000000 ] - [ -0.0069741500000000, 0.0704847300000000, 0.0250834900000000 ] - [ -0.0069037300000000, 0.0704186600000000, 0.0249203500000000 ] - [ -0.0071192900000000, 0.0703494600000000, 0.0250322400000000 ] - [ 0.0158991000000000, 0.0001355100000000, -0.0134373500000000 ] - [ 0.0157502400000000, 0.0000901100000000, -0.0131584000000000 ] - [ 0.0159409300000000, 0.0001036600000000, -0.0131492300000000 ] - [ 0.0157463800000000, -0.0000219500000000, -0.0133579100000000 ] - [ -0.0145330000000000, 0.0005877200000000, -0.0082111200000000 ] - [ -0.0224640800000000, -0.0069175000000000, -0.0073818900000000 ] - [ -0.0135603700000000, -0.0001290200000000, -0.0079896300000000 ] - [ -0.0135190300000000, -0.0003937900000000, -0.0079967500000000 ] - [ 0.1261148500000000, 0.0197587900000000, 0.0231452100000000 ] - [ 0.0082819400000000, -0.0004534000000000, -0.0049155800000000 ] - [ 0.0078088100000000, -0.0005797200000000, -0.0050524600000000 ] - [ 0.0078398100000000, -0.0000270900000000, -0.0050098200000000 ] - [ 0.0087548300000000, -0.0009598400000000, -0.0119562300000000 ] - [ 0.0079841700000000, -0.0002884000000000, -0.0049396900000000 ] - [ 0.0086834500000000, 0.0001496100000000, -0.0046134900000000 ] - [ 0.0079266300000000, -0.0000525500000000, -0.0049244700000000 ] - [ -0.0078746400000000, 0.0000008900000000, 0.0050192400000000 ] - [ -0.0083020600000000, 0.0000692300000000, 0.0051975100000000 ] - [ -0.0078751800000000, -0.0000078100000000, 0.0049515600000000 ] - [ -0.0083010400000000, -0.0000591200000000, 0.0053552500000000 ] - [ 0.0067875900000000, -0.0701699500000000, -0.0250168700000000 ] - [ 0.0012503700000000, -0.0707014300000000, -0.0256352600000000 ] - [ 0.0069002100000000, -0.0704812100000000, -0.0249272200000000 ] - [ 0.0066974600000000, -0.0705633900000000, -0.0253824400000000 ] - [ -0.0170324400000000, 0.0004787300000000, 0.0135733200000000 ] - [ -0.0325910300000000, -0.0117777000000000, 0.0116926000000000 ] - [ -0.0156804700000000, 0.0000041100000000, 0.0131612300000000 ] - [ -0.0159578700000000, 0.0000486500000000, 0.0132701600000000 ] - [ 0.0069276500000000, 0.0705106600000000, -0.0249970800000000 ] - [ -0.0457028100000000, 0.0815387800000000, -0.0648876800000000 ] - [ 0.0070835700000000, 0.0704385700000000, -0.0249429000000000 ] - [ 0.0070000200000000, 0.0704213700000000, -0.0250676600000000 ] - [ -0.0078623100000000, 0.0000469100000000, 0.0048800100000000 ] - [ -0.0083193600000000, 0.0000600300000000, 0.0050737900000000 ] - [ -0.0079168100000000, -0.0000039000000000, 0.0050362100000000 ] - [ -0.0080111200000000, 0.0003026200000000, 0.0049426100000000 ] - [ 0.0136329900000000, -0.0002464100000000, 0.0083121300000000 ] - [ 0.0136308100000000, 0.0000164700000000, 0.0078651700000000 ] - [ 0.0134263800000000, 0.0002642600000000, 0.0080029000000000 ] - [ 0.0134354200000000, -0.0001138800000000, 0.0082307600000000 ] - [ -0.0071494200000000, -0.0703603700000000, 0.0250995200000000 ] - [ -0.0070370700000000, -0.0703675100000000, 0.0249945500000000 ] - [ -0.0070514900000000, -0.0703448700000000, 0.0250111500000000 ] - [ -0.0070503700000000, -0.0704764200000000, 0.0250721300000000 ] - [ 0.0012527800000000, -0.0000003800000000, -0.0142267900000000 ] - [ 0.0015530400000000, -0.0001892700000000, -0.0141428900000000 ] - [ 0.0012833900000000, 0.0000023400000000, -0.0142757600000000 ] - [ 0.0013403100000000, -0.0004336100000000, -0.0144569600000000 ] - [ 0.0005457500000000, -0.0001090400000000, -0.0097208500000000 ] - [ 0.0012992300000000, 0.0000109800000000, -0.0094368200000000 ] - [ 0.0006542500000000, 0.0000118900000000, -0.0094549600000000 ] - [ 0.0002834400000000, -0.0007428500000000, -0.0099379200000000 ] - [ -0.0011022400000000, -0.0000078000000000, 0.0094067100000000 ] - [ -0.0001314900000000, 0.0008472900000000, 0.0100212100000000 ] - [ -0.0008043200000000, -0.0000569200000000, 0.0094565700000000 ] - [ -0.0006111200000000, -0.0002662400000000, 0.0094706100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0057052600000000, 0.0017206900000000, -0.0102778100000000 ] - [ 0.0044143600000000, 0.0004384200000000, -0.0158053400000000 ] - [ 0.0048320600000000, -0.0001387800000000, -0.0158447900000000 ] - [ 0.0047676300000000, -0.0002930800000000, -0.0156702000000000 ] - [ -0.0066622200000000, 0.0000685800000000, -0.0178177700000000 ] - [ -0.0065409900000000, 0.0002904700000000, -0.0180910000000000 ] - [ -0.0065015000000000, -0.0002221700000000, -0.0181388100000000 ] - [ -0.0065401900000000, -0.0001244300000000, -0.0181250200000000 ] - [ -0.0047427800000000, -0.0000199100000000, 0.0157315100000000 ] - [ -0.0051893900000000, 0.0002827500000000, 0.0161731500000000 ] - [ -0.0049210700000000, 0.0000478900000000, 0.0156757900000000 ] - [ -0.0047251600000000, -0.0006105200000000, 0.0143633000000000 ] - [ 0.0108356100000000, 0.0041936200000000, 0.0190254600000000 ] - [ 0.0060734300000000, 0.0003311900000000, 0.0178961300000000 ] - [ 0.0055499200000000, 0.0005049200000000, 0.0181417000000000 ] - [ 0.0060077600000000, -0.0007281900000000, 0.0191335000000000 ] - [ 0.0150334700000000, 0.0219304400000000, -0.0189784600000000 ] - [ -0.0008998900000000, 0.0007252900000000, 0.0146899200000000 ] - [ -0.0011700100000000, 0.0000142700000000, 0.0143413800000000 ] - [ -0.0012879700000000, -0.0000009900000000, 0.0142855500000000 ] - [ -0.0069394500000000, 0.0706745500000000, 0.0255433200000000 ] - [ -0.0070198400000000, 0.0703918900000000, 0.0249815900000000 ] - [ -0.0072629000000000, 0.0703394700000000, 0.0249637900000000 ] - [ -0.0069424500000000, 0.0703632400000000, 0.0249945600000000 ] - [ 0.0157498200000000, 0.0002696400000000, -0.0133654900000000 ] - [ 0.0158410200000000, -0.0000079800000000, -0.0131304000000000 ] - [ 0.0157253100000000, 0.0000055800000000, -0.0132711100000000 ] - [ 0.0157967600000000, 0.0000183300000000, -0.0130724300000000 ] - [ -0.0150761200000000, -0.0005881100000000, -0.0091601800000000 ] - [ -0.0072340900000000, 0.0018166900000000, -0.0050891100000000 ] - [ -0.0135254400000000, 0.0000820800000000, -0.0080083300000000 ] - [ -0.0136647400000000, 0.0001174800000000, -0.0081130400000000 ] - [ -0.0117307600000000, -0.0916806200000000, 0.0298784800000000 ] - [ 0.0083752600000000, 0.0003267000000000, -0.0049594200000000 ] - [ 0.0085018000000000, -0.0009016500000000, -0.0043787500000000 ] - [ 0.0079470800000000, 0.0001088400000000, -0.0049577000000000 ] - [ 0.0070764400000000, 0.0339363800000000, -0.0035639200000000 ] - [ 0.0076222000000000, 0.0001900800000000, -0.0049121600000000 ] - [ 0.0080676300000000, 0.0012887000000000, -0.0047046800000000 ] - [ 0.0078671900000000, -0.0001362700000000, -0.0050393400000000 ] - [ -0.0079282600000000, -0.0000424600000000, 0.0049026800000000 ] - [ -0.0079775000000000, -0.0001056100000000, 0.0047934700000000 ] - [ -0.0079190700000000, -0.0000427400000000, 0.0049160500000000 ] - [ -0.0078535400000000, -0.0001031700000000, 0.0051015100000000 ] - [ 0.0074282200000000, -0.0703430300000000, -0.0251183200000000 ] - [ 0.0218540600000000, -0.0609649200000000, -0.0188711700000000 ] - [ 0.0072578200000000, -0.0701796600000000, -0.0252234600000000 ] - [ 0.0063714900000000, -0.0708124100000000, -0.0253159800000000 ] - [ -0.0157926800000000, 0.0002993700000000, 0.0121873500000000 ] - [ -0.0186331000000000, 0.0008414900000000, 0.0164592500000000 ] - [ -0.0156630600000000, -0.0000884800000000, 0.0132056300000000 ] - [ -0.0158565800000000, 0.0001600000000000, 0.0129978800000000 ] - [ 0.0074215300000000, 0.0699298700000000, -0.0248784300000000 ] - [ -0.0086096500000000, 0.0844248200000000, -0.0441125200000000 ] - [ 0.0071325600000000, 0.0703621800000000, -0.0250588700000000 ] - [ 0.0060487500000000, 0.0710265100000000, -0.0256156300000000 ] - [ -0.0079663200000000, -0.0000120600000000, 0.0049109500000000 ] - [ -0.0079816900000000, 0.0000910700000000, 0.0051263400000000 ] - [ -0.0079163700000000, 0.0000712100000000, 0.0049165800000000 ] - [ -0.0082242500000000, -0.0000077700000000, 0.0053456300000000 ] - [ 0.0138152500000000, 0.0000567900000000, 0.0082104700000000 ] - [ 0.0135453500000000, -0.0000273800000000, 0.0080129200000000 ] - [ 0.0135792200000000, 0.0002357900000000, 0.0079938400000000 ] - [ 0.0136671300000000, 0.0000332800000000, 0.0077986300000000 ] - [ -0.0071411100000000, -0.0704810800000000, 0.0247665300000000 ] - [ -0.0069285200000000, -0.0704085400000000, 0.0249711100000000 ] - [ -0.0070351600000000, -0.0705270100000000, 0.0248362700000000 ] - [ -0.0069359000000000, -0.0703909900000000, 0.0249955400000000 ] - [ 0.0012773800000000, -0.0000243500000000, -0.0142126700000000 ] - [ 0.0011289800000000, 0.0005048100000000, -0.0140823500000000 ] - [ 0.0011839900000000, 0.0000205900000000, -0.0142182400000000 ] - [ 0.0014494900000000, 0.0003254600000000, -0.0146689600000000 ] - [ 0.0009147200000000, 0.0002395500000000, -0.0100276300000000 ] - [ 0.0001331900000000, 0.0004046800000000, -0.0096147200000000 ] - [ 0.0005565800000000, 0.0001050700000000, -0.0094704300000000 ] - [ 0.0012552000000000, 0.0003764300000000, -0.0090886900000000 ] - [ -0.0007116100000000, -0.0000753000000000, 0.0093569200000000 ] - [ -0.0007299500000000, -0.0000489700000000, 0.0094873400000000 ] - [ -0.0006984600000000, 0.0000579900000000, 0.0094542800000000 ] - [ -0.0007311800000000, 0.0000934800000000, 0.0094870400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0039007400000000, -0.0017573400000000, -0.0209872200000000 ] - [ 0.0052178300000000, -0.0004395100000000, -0.0154976100000000 ] - [ 0.0047976500000000, 0.0001393700000000, -0.0154607900000000 ] - [ 0.0048628800000000, 0.0002940200000000, -0.0156352800000000 ] - [ -0.0064095000000000, -0.0000692400000000, -0.0184992500000000 ] - [ -0.0065305200000000, -0.0002888900000000, -0.0182457900000000 ] - [ -0.0065751300000000, 0.0002223900000000, -0.0181939900000000 ] - [ -0.0065376500000000, 0.0001245500000000, -0.0182075000000000 ] - [ -0.0048880200000000, 0.0000190800000000, 0.0155746800000000 ] - [ -0.0044390700000000, -0.0002740300000000, 0.0151348500000000 ] - [ -0.0047090100000000, -0.0000476200000000, 0.0156304600000000 ] - [ -0.0048996100000000, 0.0006149100000000, 0.0169435200000000 ] - [ 0.0021221400000000, -0.0042633100000000, 0.0173010500000000 ] - [ 0.0069845300000000, -0.0003165900000000, 0.0184357200000000 ] - [ 0.0075339500000000, -0.0005107800000000, 0.0181933000000000 ] - [ 0.0070720800000000, 0.0007268400000000, 0.0171972600000000 ] - [ -0.0171416700000000, -0.0218360400000000, 0.0467769600000000 ] - [ -0.0015748400000000, -0.0007115100000000, 0.0137750800000000 ] - [ -0.0012975800000000, -0.0000156300000000, 0.0141174900000000 ] - [ -0.0011793300000000, 0.0000009300000000, 0.0141734400000000 ] - [ -0.0070961800000000, 0.0701119100000000, 0.0244567100000000 ] - [ -0.0070170800000000, 0.0703952900000000, 0.0250235200000000 ] - [ -0.0067744200000000, 0.0704470600000000, 0.0250380000000000 ] - [ -0.0070944600000000, 0.0704236100000000, 0.0250106300000000 ] - [ 0.0158046100000000, -0.0002695600000000, -0.0130389600000000 ] - [ 0.0157135500000000, 0.0000086200000000, -0.0132746300000000 ] - [ 0.0158295300000000, -0.0000034100000000, -0.0131320600000000 ] - [ 0.0157576100000000, -0.0000180100000000, -0.0133332300000000 ] - [ -0.0120697700000000, 0.0005636600000000, -0.0068963800000000 ] - [ -0.0199058300000000, -0.0017591000000000, -0.0109247500000000 ] - [ -0.0136190400000000, -0.0000795600000000, -0.0080376700000000 ] - [ -0.0134789600000000, -0.0001160400000000, -0.0079330900000000 ] - [ 0.0273756600000000, 0.0889758600000000, -0.0392931500000000 ] - [ 0.0075152600000000, -0.0003726400000000, -0.0049631500000000 ] - [ 0.0073804200000000, 0.0008606400000000, -0.0055485600000000 ] - [ 0.0079387700000000, -0.0001556500000000, -0.0049658800000000 ] - [ 0.0088437300000000, -0.0314347000000000, -0.0063393600000000 ] - [ 0.0082494900000000, -0.0001349000000000, -0.0050066000000000 ] - [ 0.0078137900000000, -0.0012450700000000, -0.0052228300000000 ] - [ 0.0080182400000000, 0.0001837200000000, -0.0048821000000000 ] - [ -0.0079584900000000, -0.0000029500000000, 0.0050196900000000 ] - [ -0.0079084100000000, 0.0000541900000000, 0.0051227300000000 ] - [ -0.0079665500000000, -0.0000032000000000, 0.0050063900000000 ] - [ -0.0080341300000000, 0.0000567200000000, 0.0048280800000000 ] - [ 0.0066070800000000, -0.0704439100000000, -0.0248884500000000 ] - [ -0.0077245900000000, -0.0797231000000000, -0.0311015200000000 ] - [ 0.0067789700000000, -0.0706055800000000, -0.0247824500000000 ] - [ 0.0076741900000000, -0.0699801300000000, -0.0246825100000000 ] - [ -0.0157456400000000, -0.0002908400000000, 0.0142131600000000 ] - [ -0.0129381600000000, -0.0009246900000000, 0.0098941100000000 ] - [ -0.0158918800000000, 0.0000874000000000, 0.0131983200000000 ] - [ -0.0156927000000000, -0.0001574300000000, 0.0134045700000000 ] - [ 0.0066139200000000, 0.0708509000000000, -0.0251248800000000 ] - [ 0.0225431300000000, 0.0565055300000000, -0.0058438700000000 ] - [ 0.0069047600000000, 0.0704247400000000, -0.0249489300000000 ] - [ 0.0079798000000000, 0.0697370600000000, -0.0243863800000000 ] - [ -0.0079190500000000, 0.0000574600000000, 0.0050131900000000 ] - [ -0.0079065100000000, -0.0000448700000000, 0.0047989800000000 ] - [ -0.0079698300000000, -0.0000253900000000, 0.0050067200000000 ] - [ -0.0076646600000000, 0.0000564700000000, 0.0045759000000000 ] - [ 0.0133271900000000, -0.0000577700000000, 0.0078415200000000 ] - [ 0.0135988200000000, 0.0000274800000000, 0.0080345600000000 ] - [ 0.0135632500000000, -0.0002361100000000, 0.0080511000000000 ] - [ 0.0134772100000000, -0.0000336200000000, 0.0082496000000000 ] - [ -0.0068964500000000, -0.0703038300000000, 0.0252425600000000 ] - [ -0.0071077300000000, -0.0703784100000000, 0.0250373200000000 ] - [ -0.0070001500000000, -0.0702603300000000, 0.0251685400000000 ] - [ -0.0071006300000000, -0.0703959000000000, 0.0250126100000000 ] - [ 0.0011908900000000, 0.0000250800000000, -0.0142472000000000 ] - [ 0.0013466700000000, -0.0005064600000000, -0.0143702900000000 ] - [ 0.0012833300000000, -0.0000212100000000, -0.0142409500000000 ] - [ 0.0010231900000000, -0.0003280200000000, -0.0137927000000000 ] - [ 0.0005060600000000, -0.0002457900000000, -0.0088872800000000 ] - [ 0.0012959200000000, -0.0004070600000000, -0.0093079300000000 ] - [ 0.0008693200000000, -0.0001051900000000, -0.0094487400000000 ] - [ 0.0001745000000000, -0.0003744400000000, -0.0098329300000000 ] - [ -0.0007119300000000, 0.0000749700000000, 0.0095661000000000 ] - [ -0.0006952400000000, 0.0000573200000000, 0.0094347200000000 ] - [ -0.0007264500000000, -0.0000576100000000, 0.0094685300000000 ] - [ -0.0006938000000000, -0.0000948300000000, 0.0094351500000000 ]- atom: 33 displacement: [ -0.0009129693418687, 0.0000000000000000, 0.0099582371422259 ] forces: - [ 0.0023182800000000, 0.0025322200000000, -0.0109273200000000 ] - [ 0.0046738500000000, 0.0002710200000000, -0.0157650800000000 ] - [ 0.0047274700000000, 0.0001377400000000, -0.0153667200000000 ] - [ 0.0047887500000000, -0.0001762800000000, -0.0155709200000000 ] - [ -0.0059094300000000, -0.0006280900000000, -0.0175538100000000 ] - [ -0.0063108700000000, -0.0003187200000000, -0.0189052000000000 ] - [ -0.0063945900000000, 0.0003231400000000, -0.0182785400000000 ] - [ -0.0066234200000000, 0.0001146500000000, -0.0182605600000000 ] - [ -0.0045114600000000, 0.0000469400000000, 0.0156868900000000 ] - [ -0.0048022100000000, -0.0001561000000000, 0.0168634700000000 ] - [ -0.0048218500000000, -0.0000506100000000, 0.0155673600000000 ] - [ -0.0045897000000000, -0.0001442900000000, 0.0152895300000000 ] - [ 0.0076349600000000, 0.0007119700000000, 0.0188235200000000 ] - [ 0.0075946900000000, -0.0013304300000000, 0.0167185800000000 ] - [ 0.0063286000000000, 0.0001343000000000, 0.0183876900000000 ] - [ 0.0066144400000000, 0.0005328000000000, 0.0187203600000000 ] - [ -0.0263347600000000, -0.0301732500000000, 0.0511899100000000 ] - [ -0.0007707800000000, -0.0001376500000000, 0.0140940500000000 ] - [ -0.0012934300000000, 0.0000726100000000, 0.0141728800000000 ] - [ -0.0012045100000000, -0.0000100100000000, 0.0142101900000000 ] - [ -0.0069856300000000, 0.0704526000000000, 0.0244223000000000 ] - [ -0.0070801800000000, 0.0704079200000000, 0.0250226200000000 ] - [ -0.0068896100000000, 0.0704004900000000, 0.0252229700000000 ] - [ -0.0070532500000000, 0.0704168600000000, 0.0250814600000000 ] - [ 0.0157891400000000, -0.0003589900000000, -0.0128950700000000 ] - [ 0.0156578900000000, -0.0000446100000000, -0.0133664100000000 ] - [ 0.0159000500000000, -0.0002360800000000, -0.0133913200000000 ] - [ 0.0158208700000000, -0.0000480600000000, -0.0133063900000000 ] - [ -0.0134089800000000, -0.0000618400000000, -0.0075531500000000 ] - [ -0.0242502200000000, -0.0037549000000000, -0.0058987900000000 ] - [ -0.0136152300000000, -0.0000431500000000, -0.0080247200000000 ] - [ -0.0135488300000000, 0.0000590500000000, -0.0079707500000000 ] - [ -0.0112243900000000, 0.0357670300000000, -0.1100177100000000 ] - [ 0.0079285600000000, -0.0000579300000000, -0.0049723600000000 ] - [ 0.0080196700000000, 0.0005075000000000, -0.0049934300000000 ] - [ 0.0079817200000000, -0.0000189600000000, -0.0049606700000000 ] - [ 0.0149930100000000, -0.0015494000000000, 0.0066766700000000 ] - [ 0.0079220900000000, -0.0000548400000000, -0.0049257800000000 ] - [ 0.0076636400000000, -0.0002243700000000, -0.0054068200000000 ] - [ 0.0079045300000000, 0.0000940900000000, -0.0050450200000000 ] - [ -0.0079276900000000, 0.0000245800000000, 0.0049950300000000 ] - [ -0.0083651400000000, -0.0001525800000000, 0.0051914100000000 ] - [ -0.0079938000000000, 0.0000366800000000, 0.0049889700000000 ] - [ -0.0082148700000000, 0.0001431100000000, 0.0052162800000000 ] - [ 0.0066153000000000, -0.0704331100000000, -0.0251134000000000 ] - [ 0.0077790100000000, -0.0669145500000000, -0.0260032300000000 ] - [ 0.0070690600000000, -0.0702909200000000, -0.0250383100000000 ] - [ 0.0076852400000000, -0.0704438900000000, -0.0247958400000000 ] - [ -0.0159690900000000, 0.0006447400000000, 0.0136539700000000 ] - [ -0.0070661300000000, 0.0080157400000000, 0.0160729900000000 ] - [ -0.0157984500000000, -0.0000342400000000, 0.0131487300000000 ] - [ -0.0156111100000000, 0.0001880900000000, 0.0132509500000000 ] - [ 0.0070603000000000, 0.0704216900000000, -0.0250607600000000 ] - [ 0.0452594100000000, 0.0563993400000000, 0.0194937300000000 ] - [ 0.0069810600000000, 0.0704782600000000, -0.0250147800000000 ] - [ 0.0070791200000000, 0.0700437400000000, -0.0250455300000000 ] - [ -0.0078546600000000, -0.0000258700000000, 0.0050582500000000 ] - [ -0.0080916100000000, 0.0001899700000000, 0.0053275400000000 ] - [ -0.0080142000000000, -0.0000245300000000, 0.0050404500000000 ] - [ -0.0079306200000000, 0.0004339500000000, 0.0047334900000000 ] - [ 0.0135600300000000, -0.0003089900000000, 0.0077505700000000 ] - [ 0.0135177200000000, 0.0000561100000000, 0.0082536300000000 ] - [ 0.0136833800000000, 0.0000818800000000, 0.0084219800000000 ] - [ 0.0134687300000000, -0.0000441900000000, 0.0081379700000000 ] - [ -0.0070060600000000, -0.0703499900000000, 0.0248059200000000 ] - [ -0.0071583000000000, -0.0704169400000000, 0.0251480700000000 ] - [ -0.0069916900000000, -0.0704552000000000, 0.0254606600000000 ] - [ -0.0071050100000000, -0.0703877000000000, 0.0250518300000000 ] - [ 0.0012503800000000, 0.0000191600000000, -0.0142824200000000 ] - [ 0.0017343900000000, 0.0002667400000000, -0.0142754700000000 ] - [ 0.0013567300000000, -0.0000428800000000, -0.0141803600000000 ] - [ 0.0010976800000000, -0.0005763100000000, -0.0142542600000000 ] - [ 0.0003657400000000, -0.0011440300000000, -0.0082247500000000 ] - [ 0.0001873600000000, 0.0003032500000000, -0.0099229400000000 ] - [ 0.0005258600000000, 0.0002693300000000, -0.0092547500000000 ] - [ 0.0010163400000000, 0.0004162600000000, -0.0093544700000000 ] - [ -0.0007246800000000, 0.0000651700000000, 0.0094095600000000 ] - [ -0.0006640900000000, 0.0002697600000000, 0.0095699100000000 ] - [ -0.0007584100000000, -0.0000613500000000, 0.0094562000000000 ] - [ -0.0006860900000000, -0.0000646600000000, 0.0093892500000000 ]- atom: 33 displacement: [ 0.0009129693418687, 0.0000000000000000, -0.0099582371422259 ] forces: - [ 0.0072521700000000, -0.0024366400000000, -0.0201840700000000 ] - [ 0.0049599700000000, -0.0002756600000000, -0.0155385400000000 ] - [ 0.0049010000000000, -0.0001372700000000, -0.0159365100000000 ] - [ 0.0048412200000000, 0.0001789900000000, -0.0157333900000000 ] - [ -0.0071598000000000, 0.0006335900000000, -0.0187700400000000 ] - [ -0.0067663000000000, 0.0003180800000000, -0.0174309500000000 ] - [ -0.0066818300000000, -0.0003283100000000, -0.0180541700000000 ] - [ -0.0064545800000000, -0.0001168500000000, -0.0180726300000000 ] - [ -0.0051172000000000, -0.0000462200000000, 0.0156184700000000 ] - [ -0.0048154500000000, 0.0001596100000000, 0.0144372400000000 ] - [ -0.0048064300000000, 0.0000490300000000, 0.0157419800000000 ] - [ -0.0050441100000000, 0.0001429000000000, 0.0160261100000000 ] - [ 0.0054755600000000, -0.0006865200000000, 0.0175156300000000 ] - [ 0.0054961400000000, 0.0013112700000000, 0.0196159900000000 ] - [ 0.0067493400000000, -0.0001331100000000, 0.0179407900000000 ] - [ 0.0064636100000000, -0.0005295500000000, 0.0176054900000000 ] - [ 0.0249721400000000, 0.0316620200000000, -0.0241123200000000 ] - [ -0.0017016300000000, 0.0001376100000000, 0.0143682500000000 ] - [ -0.0011742500000000, -0.0000734600000000, 0.0142869300000000 ] - [ -0.0012631300000000, 0.0000100900000000, 0.0142493800000000 ] - [ -0.0070489500000000, 0.0703313500000000, 0.0255883800000000 ] - [ -0.0069561500000000, 0.0703792300000000, 0.0249828700000000 ] - [ -0.0071411900000000, 0.0703871600000000, 0.0247841600000000 ] - [ -0.0069833200000000, 0.0703705400000000, 0.0249236800000000 ] - [ 0.0157682500000000, 0.0003604900000000, -0.0135111400000000 ] - [ 0.0158971500000000, 0.0000437600000000, -0.0130385300000000 ] - [ 0.0156574800000000, 0.0002372000000000, -0.0130142600000000 ] - [ 0.0157330700000000, 0.0000479000000000, -0.0130989000000000 ] - [ -0.0137383800000000, 0.0000631200000000, -0.0085013300000000 ] - [ -0.0029364400000000, 0.0037145700000000, -0.0101887600000000 ] - [ -0.0135307500000000, 0.0000446700000000, -0.0080217000000000 ] - [ -0.0135956800000000, -0.0000592900000000, -0.0080746100000000 ] - [ 0.0245558000000000, -0.0367018000000000, 0.1005109400000000 ] - [ 0.0079554900000000, 0.0000167700000000, -0.0049536300000000 ] - [ 0.0078659100000000, -0.0005548800000000, -0.0049327400000000 ] - [ 0.0079048600000000, -0.0000264400000000, -0.0049625400000000 ] - [ 0.0009683800000000, 0.0013770600000000, -0.0166757700000000 ] - [ 0.0079586300000000, 0.0000965000000000, -0.0049984900000000 ] - [ 0.0082260400000000, 0.0002688300000000, -0.0045150300000000 ] - [ 0.0079806600000000, -0.0000486400000000, -0.0048778100000000 ] - [ -0.0079592200000000, -0.0000696300000000, 0.0049271000000000 ] - [ -0.0075129600000000, 0.0001032500000000, 0.0047227600000000 ] - [ -0.0078907400000000, -0.0000825000000000, 0.0049333200000000 ] - [ -0.0076791700000000, -0.0001784500000000, 0.0047185800000000 ] - [ 0.0074197500000000, -0.0703527200000000, -0.0248899600000000 ] - [ 0.0062682300000000, -0.0738656800000000, -0.0240013700000000 ] - [ 0.0069703100000000, -0.0704958800000000, -0.0249688800000000 ] - [ 0.0063440600000000, -0.0703349900000000, -0.0252101400000000 ] - [ -0.0155804900000000, -0.0006485500000000, 0.0127552100000000 ] - [ -0.0245379500000000, -0.0080194400000000, 0.0103516000000000 ] - [ -0.0157568400000000, 0.0000349000000000, 0.0132562200000000 ] - [ -0.0159380700000000, -0.0001871300000000, 0.0131484200000000 ] - [ 0.0069785000000000, 0.0703653200000000, -0.0249458200000000 ] - [ -0.0297620000000000, 0.0839554000000000, -0.0686884900000000 ] - [ 0.0070549400000000, 0.0703082000000000, -0.0249924000000000 ] - [ 0.0069532100000000, 0.0707423800000000, -0.0249569700000000 ] - [ -0.0080314900000000, 0.0000715800000000, 0.0048650000000000 ] - [ -0.0077970900000000, -0.0001428600000000, 0.0045978500000000 ] - [ -0.0078709600000000, 0.0000700300000000, 0.0048832300000000 ] - [ -0.0079556400000000, -0.0003838000000000, 0.0051839500000000 ] - [ 0.0135794900000000, 0.0003106300000000, 0.0082880900000000 ] - [ 0.0136255600000000, -0.0000556300000000, 0.0077955000000000 ] - [ 0.0134588400000000, -0.0000802500000000, 0.0076263900000000 ] - [ 0.0136753900000000, 0.0000444000000000, 0.0079110000000000 ] - [ -0.0070306800000000, -0.0704359400000000, 0.0252050100000000 ] - [ -0.0068794200000000, -0.0703697800000000, 0.0248608300000000 ] - [ -0.0070461200000000, -0.0703267700000000, 0.0245443100000000 ] - [ -0.0069319500000000, -0.0703999100000000, 0.0249567000000000 ] - [ 0.0012181400000000, -0.0000192000000000, -0.0141762600000000 ] - [ 0.0007245700000000, -0.0002614100000000, -0.0141728100000000 ] - [ 0.0011106400000000, 0.0000424200000000, -0.0142795300000000 ] - [ 0.0013800100000000, 0.0005643000000000, -0.0142072700000000 ] - [ 0.0010428500000000, 0.0011113500000000, -0.0106703400000000 ] - [ 0.0012477100000000, -0.0003100700000000, -0.0089972600000000 ] - [ 0.0009007600000000, -0.0002697100000000, -0.0096748300000000 ] - [ 0.0004091300000000, -0.0004164900000000, -0.0095674500000000 ] - [ -0.0007069500000000, -0.0000664300000000, 0.0095157600000000 ] - [ -0.0007566800000000, -0.0002655300000000, 0.0093567800000000 ] - [ -0.0006671800000000, 0.0000616900000000, 0.0094658500000000 ] - [ -0.0007377800000000, 0.0000651600000000, 0.0095319300000000 ]- atom: 73 displacement: [ 0.0099999988097804, 0.0000000000000000, -0.0000048789743382 ] forces: - [ 0.0064929900000000, -0.0011824600000000, -0.0158931600000000 ] - [ 0.0042100700000000, 0.0001462100000000, -0.0155769200000000 ] - [ 0.0064929900000000, 0.0011824600000000, -0.0158931600000000 ] - [ 0.0042100700000000, -0.0001462100000000, -0.0155769200000000 ] - [ -0.0059877200000000, -0.0000309900000000, -0.0180531400000000 ] - [ -0.0071681200000000, 0.0001785300000000, -0.0180614600000000 ] - [ -0.0059877200000000, 0.0000309900000000, -0.0180531400000000 ] - [ -0.0071681200000000, -0.0001785300000000, -0.0180614600000000 ] - [ 0.0041999000000000, 0.0000000000000000, 0.0116606600000000 ] - [ -0.0083984400000000, 0.0000000000000000, 0.0136684700000000 ] - [ -0.0046608100000000, 0.0000000000000000, 0.0157454500000000 ] - [ -0.0049958200000000, 0.0000000000000000, 0.0154710600000000 ] - [ 0.0099943900000000, 0.0000000000000000, 0.0205613400000000 ] - [ 0.0056152000000000, 0.0000000000000000, 0.0183704600000000 ] - [ 0.0070663000000000, 0.0000000000000000, 0.0181022500000000 ] - [ 0.0059329600000000, 0.0000000000000000, 0.0182346300000000 ] - [ -0.0013601600000000, -0.0000828200000000, 0.0143727900000000 ] - [ -0.0011108400000000, -0.0000490000000000, 0.0143941700000000 ] - [ -0.0013601600000000, 0.0000828200000000, 0.0143727900000000 ] - [ -0.0011108400000000, 0.0000490000000000, 0.0143941700000000 ] - [ -0.0066635300000000, 0.0698634100000000, 0.0258761300000000 ] - [ -0.0062877700000000, 0.0711450500000000, 0.0243985300000000 ] - [ -0.0070466000000000, 0.0703215900000000, 0.0249835700000000 ] - [ -0.0069470700000000, 0.0704701500000000, 0.0250754400000000 ] - [ 0.0163194100000000, 0.0000000000000000, -0.0137671700000000 ] - [ 0.0155656400000000, 0.0000000000000000, -0.0129413700000000 ] - [ 0.0158586500000000, 0.0000000000000000, -0.0131847200000000 ] - [ 0.0156826400000000, 0.0000000000000000, -0.0132168900000000 ] - [ -0.0135431900000000, -0.0002962800000000, -0.0078022600000000 ] - [ -0.0127995500000000, 0.0005885300000000, -0.0088288400000000 ] - [ -0.0135431900000000, 0.0002962800000000, -0.0078022600000000 ] - [ -0.0127995500000000, -0.0005885300000000, -0.0088288400000000 ] - [ 0.0081106900000000, 0.0001824900000000, -0.0052830600000000 ] - [ 0.0073560200000000, -0.0006004200000000, -0.0055473300000000 ] - [ 0.0080010800000000, -0.0001800800000000, -0.0051446600000000 ] - [ 0.0083738200000000, 0.0005169100000000, -0.0046182300000000 ] - [ 0.0080010800000000, 0.0001800800000000, -0.0051446600000000 ] - [ 0.0083738200000000, -0.0005169100000000, -0.0046182300000000 ] - [ 0.0081106900000000, -0.0001824900000000, -0.0052830600000000 ] - [ 0.0073560200000000, 0.0006004200000000, -0.0055473300000000 ] - [ -0.0075538900000000, -0.0000236800000000, 0.0049880200000000 ] - [ -0.0085248700000000, -0.0000056800000000, 0.0049546800000000 ] - [ -0.0078513300000000, -0.0000370600000000, 0.0049237000000000 ] - [ -0.0080438600000000, -0.0000038500000000, 0.0049778300000000 ] - [ 0.0070100100000000, -0.0703251400000000, -0.0249730700000000 ] - [ 0.0070739900000000, -0.0701631000000000, -0.0248819500000000 ] - [ 0.0081077500000000, -0.0708089900000000, -0.0239362600000000 ] - [ 0.0084944500000000, -0.0718151500000000, -0.0244842000000000 ] - [ -0.0155166300000000, 0.0002728700000000, 0.0131120000000000 ] - [ -0.0162938200000000, -0.0010835100000000, 0.0126649600000000 ] - [ -0.0155166300000000, -0.0002728700000000, 0.0131120000000000 ] - [ -0.0162938200000000, 0.0010835100000000, 0.0126649600000000 ] - [ 0.0081077500000000, 0.0708089900000000, -0.0239362600000000 ] - [ 0.0084944500000000, 0.0718151500000000, -0.0244842000000000 ] - [ 0.0070100100000000, 0.0703251400000000, -0.0249730700000000 ] - [ 0.0070739900000000, 0.0701631000000000, -0.0248819500000000 ] - [ -0.0075538900000000, 0.0000236800000000, 0.0049880200000000 ] - [ -0.0085248700000000, 0.0000056800000000, 0.0049546800000000 ] - [ -0.0078513300000000, 0.0000370600000000, 0.0049237000000000 ] - [ -0.0080438600000000, 0.0000038500000000, 0.0049778300000000 ] - [ 0.0133647000000000, 0.0000000000000000, 0.0082998900000000 ] - [ 0.0137195600000000, 0.0000000000000000, 0.0077944100000000 ] - [ 0.0135214200000000, 0.0000000000000000, 0.0080511700000000 ] - [ 0.0136831900000000, 0.0000000000000000, 0.0080205500000000 ] - [ -0.0066635300000000, -0.0698634100000000, 0.0258761300000000 ] - [ -0.0062877700000000, -0.0711450500000000, 0.0243985300000000 ] - [ -0.0070466000000000, -0.0703215900000000, 0.0249835700000000 ] - [ -0.0069470700000000, -0.0704701500000000, 0.0250754400000000 ] - [ 0.0012995800000000, 0.0000000000000000, -0.0144713300000000 ] - [ 0.0012978900000000, 0.0000000000000000, -0.0134698700000000 ] - [ 0.0010781100000000, 0.0000000000000000, -0.0142682200000000 ] - [ 0.0013741000000000, 0.0000000000000000, -0.0141692700000000 ] - [ -0.0184536100000000, 0.0000000000000000, -0.0071656000000000 ] - [ 0.0013670000000000, 0.0000000000000000, -0.0094077000000000 ] - [ 0.0003209300000000, 0.0000000000000000, -0.0095074000000000 ] - [ 0.0009615500000000, 0.0000000000000000, -0.0094501800000000 ] - [ -0.0010476800000000, -0.0005796000000000, 0.0092463100000000 ] - [ -0.0003414500000000, 0.0001440700000000, 0.0096361100000000 ] - [ -0.0010476800000000, 0.0005796000000000, 0.0092463100000000 ] - [ -0.0003414500000000, -0.0001440700000000, 0.0096361100000000 ]- atom: 73 displacement: [ -0.0099999988097804, 0.0000000000000000, 0.0000048789743382 ] forces: - [ 0.0031531000000000, 0.0012048400000000, -0.0154107900000000 ] - [ 0.0054199700000000, -0.0001488000000000, -0.0157292800000000 ] - [ 0.0031531000000000, -0.0012048400000000, -0.0154107900000000 ] - [ 0.0054199700000000, 0.0001488000000000, -0.0157292800000000 ] - [ -0.0070899400000000, 0.0000318300000000, -0.0182774900000000 ] - [ -0.0059072800000000, -0.0001790100000000, -0.0182706000000000 ] - [ -0.0070899400000000, -0.0000318300000000, -0.0182774900000000 ] - [ -0.0059072800000000, 0.0001790100000000, -0.0182706000000000 ] - [ -0.0142667500000000, 0.0000000000000000, 0.0199268500000000 ] - [ -0.0012289300000000, 0.0000000000000000, 0.0176241800000000 ] - [ -0.0049705400000000, 0.0000000000000000, 0.0155624800000000 ] - [ -0.0046333800000000, 0.0000000000000000, 0.0158358100000000 ] - [ 0.0030696800000000, 0.0000000000000000, 0.0157109600000000 ] - [ 0.0074608300000000, 0.0000000000000000, 0.0179641700000000 ] - [ 0.0060103500000000, 0.0000000000000000, 0.0182288500000000 ] - [ 0.0071439100000000, 0.0000000000000000, 0.0180969300000000 ] - [ -0.0011050600000000, 0.0000848100000000, 0.0140845700000000 ] - [ -0.0013565400000000, 0.0000486300000000, 0.0140663700000000 ] - [ -0.0011050600000000, -0.0000848100000000, 0.0140845700000000 ] - [ -0.0013565400000000, -0.0000486300000000, 0.0140663700000000 ] - [ -0.0073758300000000, 0.0709209400000000, 0.0241348900000000 ] - [ -0.0077530800000000, 0.0696372100000000, 0.0256140600000000 ] - [ -0.0069904700000000, 0.0704651900000000, 0.0250215300000000 ] - [ -0.0070890100000000, 0.0703168900000000, 0.0249306800000000 ] - [ 0.0152440000000000, 0.0000000000000000, -0.0126431300000000 ] - [ 0.0159948200000000, 0.0000000000000000, -0.0134603500000000 ] - [ 0.0156957200000000, 0.0000000000000000, -0.0132196200000000 ] - [ 0.0158730500000000, 0.0000000000000000, -0.0131870300000000 ] - [ -0.0135992400000000, 0.0002944100000000, -0.0082459700000000 ] - [ -0.0143437100000000, -0.0005867600000000, -0.0072256400000000 ] - [ -0.0135992400000000, -0.0002944100000000, -0.0082459700000000 ] - [ -0.0143437100000000, 0.0005867600000000, -0.0072256400000000 ] - [ 0.0077757500000000, -0.0002266900000000, -0.0046327300000000 ] - [ 0.0085285900000000, 0.0005623900000000, -0.0043754200000000 ] - [ 0.0078836800000000, 0.0001326900000000, -0.0047787500000000 ] - [ 0.0075111700000000, -0.0005633400000000, -0.0053071300000000 ] - [ 0.0078836800000000, -0.0001326900000000, -0.0047787500000000 ] - [ 0.0075111700000000, 0.0005633400000000, -0.0053071300000000 ] - [ 0.0077757500000000, 0.0002266900000000, -0.0046327300000000 ] - [ 0.0085285900000000, -0.0005623900000000, -0.0043754200000000 ] - [ -0.0083347800000000, -0.0000230700000000, 0.0049341300000000 ] - [ -0.0073605300000000, -0.0000402800000000, 0.0049684300000000 ] - [ -0.0080350700000000, -0.0000089800000000, 0.0049984000000000 ] - [ -0.0078414900000000, -0.0000412100000000, 0.0049443000000000 ] - [ 0.0070270600000000, -0.0704616000000000, -0.0250314300000000 ] - [ 0.0069593900000000, -0.0706244700000000, -0.0251227300000000 ] - [ 0.0059118100000000, -0.0699747400000000, -0.0260837200000000 ] - [ 0.0055634300000000, -0.0689906600000000, -0.0255170100000000 ] - [ -0.0160386600000000, -0.0002761900000000, 0.0132896000000000 ] - [ -0.0152614500000000, 0.0010797300000000, 0.0137330400000000 ] - [ -0.0160386600000000, 0.0002761900000000, 0.0132896000000000 ] - [ -0.0152614500000000, -0.0010797300000000, 0.0137330400000000 ] - [ 0.0059118100000000, 0.0699747400000000, -0.0260837200000000 ] - [ 0.0055634300000000, 0.0689906600000000, -0.0255170100000000 ] - [ 0.0070270600000000, 0.0704616000000000, -0.0250314300000000 ] - [ 0.0069593900000000, 0.0706244700000000, -0.0251227300000000 ] - [ -0.0083347800000000, 0.0000230700000000, 0.0049341300000000 ] - [ -0.0073605300000000, 0.0000402800000000, 0.0049684300000000 ] - [ -0.0080350700000000, 0.0000089800000000, 0.0049984000000000 ] - [ -0.0078414900000000, 0.0000412100000000, 0.0049443000000000 ] - [ 0.0137761300000000, 0.0000000000000000, 0.0077509900000000 ] - [ 0.0134245300000000, 0.0000000000000000, 0.0082545200000000 ] - [ 0.0136230300000000, 0.0000000000000000, 0.0079953400000000 ] - [ 0.0134616700000000, 0.0000000000000000, 0.0080260000000000 ] - [ -0.0073758300000000, -0.0709209400000000, 0.0241348900000000 ] - [ -0.0077530800000000, -0.0696372100000000, 0.0256140600000000 ] - [ -0.0069904700000000, -0.0704651900000000, 0.0250215300000000 ] - [ -0.0070890100000000, -0.0703168900000000, 0.0249306800000000 ] - [ 0.0011742800000000, 0.0000000000000000, -0.0139859200000000 ] - [ 0.0011652100000000, 0.0000000000000000, -0.0149956100000000 ] - [ 0.0013887100000000, 0.0000000000000000, -0.0141910900000000 ] - [ 0.0010924400000000, 0.0000000000000000, -0.0142906500000000 ] - [ 0.0202882400000000, 0.0000000000000000, -0.0119457400000000 ] - [ 0.0000581000000000, 0.0000000000000000, -0.0095163000000000 ] - [ 0.0011043700000000, 0.0000000000000000, -0.0094149100000000 ] - [ 0.0004632700000000, 0.0000000000000000, -0.0094724100000000 ] - [ -0.0003741100000000, 0.0005791700000000, 0.0096745900000000 ] - [ -0.0010840900000000, -0.0001429200000000, 0.0092869600000000 ] - [ -0.0003741100000000, -0.0005791700000000, 0.0096745900000000 ] - [ -0.0010840900000000, 0.0001429200000000, 0.0092869600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0036313100000000, -0.0021305500000000, -0.0162205800000000 ] - [ 0.0049298400000000, 0.0000061700000000, -0.0159701900000000 ] - [ 0.0060232900000000, -0.0022564800000000, -0.0150728800000000 ] - [ 0.0046999300000000, 0.0000047200000000, -0.0153370400000000 ] - [ -0.0065655300000000, -0.0000179800000000, -0.0181695200000000 ] - [ -0.0066641100000000, 0.0000535500000000, -0.0178293200000000 ] - [ -0.0065104100000000, -0.0000216500000000, -0.0181630200000000 ] - [ -0.0064145500000000, 0.0000503600000000, -0.0185007100000000 ] - [ -0.0048091300000000, 0.0020828800000000, 0.0156516100000000 ] - [ -0.0048091700000000, 0.0012706200000000, 0.0156562100000000 ] - [ -0.0048134000000000, -0.0006704600000000, 0.0156534500000000 ] - [ -0.0048171800000000, -0.0004200700000000, 0.0156540900000000 ] - [ 0.0065407700000000, 0.0022614900000000, 0.0181670600000000 ] - [ 0.0065374700000000, 0.0010202000000000, 0.0181660100000000 ] - [ 0.0065393700000000, -0.0006981500000000, 0.0181665400000000 ] - [ 0.0065370500000000, -0.0010209500000000, 0.0181649000000000 ] - [ -0.0012957300000000, -0.0001968700000000, 0.0145992000000000 ] - [ -0.0014461700000000, 0.0000764800000000, 0.0140999900000000 ] - [ -0.0011711300000000, -0.0001956900000000, 0.0138594000000000 ] - [ -0.0010232300000000, 0.0000768400000000, 0.0143578600000000 ] - [ -0.0077214200000000, 0.0702208300000000, 0.0243120500000000 ] - [ -0.0073106700000000, 0.0701378800000000, 0.0251795900000000 ] - [ -0.0067672100000000, 0.0706217200000000, 0.0253138600000000 ] - [ -0.0069717000000000, 0.0705173000000000, 0.0250348500000000 ] - [ 0.0157808900000000, 0.0002504500000000, -0.0132048100000000 ] - [ 0.0157775200000000, -0.0001168400000000, -0.0132007700000000 ] - [ 0.0157782500000000, -0.0001391600000000, -0.0132021100000000 ] - [ 0.0157772400000000, -0.0000105500000000, -0.0132018300000000 ] - [ -0.0137874400000000, 0.0000649900000000, -0.0080507500000000 ] - [ -0.0127475900000000, 0.0005435800000000, -0.0085583800000000 ] - [ -0.0133578800000000, 0.0000681700000000, -0.0079947100000000 ] - [ -0.0143947900000000, 0.0005435900000000, -0.0074900300000000 ] - [ 0.0080506200000000, 0.0002207300000000, -0.0060890600000000 ] - [ 0.0079287100000000, 0.0003815500000000, -0.0046567700000000 ] - [ 0.0079320200000000, 0.0000809200000000, -0.0046927400000000 ] - [ 0.0086891800000000, 0.0003530000000000, -0.0044756300000000 ] - [ 0.0079558900000000, 0.0001287600000000, -0.0052311100000000 ] - [ 0.0071969700000000, 0.0003976000000000, -0.0054479000000000 ] - [ 0.0078381900000000, 0.0002643700000000, -0.0038432100000000 ] - [ 0.0079528100000000, 0.0004297200000000, -0.0052696500000000 ] - [ -0.0079514600000000, -0.0000987300000000, 0.0048939000000000 ] - [ -0.0070954700000000, -0.0000764100000000, 0.0047702500000000 ] - [ -0.0079994700000000, 0.0000346000000000, 0.0050177900000000 ] - [ -0.0082111500000000, 0.0000709000000000, 0.0050021100000000 ] - [ 0.0070090300000000, -0.0708531000000000, -0.0252803700000000 ] - [ 0.0073384500000000, -0.0703377300000000, -0.0253013200000000 ] - [ 0.0075106200000000, -0.0703901100000000, -0.0243484200000000 ] - [ 0.0060042100000000, -0.0694896700000000, -0.0250458600000000 ] - [ -0.0153864900000000, 0.0003262000000000, 0.0135942300000000 ] - [ -0.0157486300000000, -0.0006935300000000, 0.0127668200000000 ] - [ -0.0161669000000000, 0.0003138300000000, 0.0128128300000000 ] - [ -0.0158043200000000, -0.0006957400000000, 0.0136352600000000 ] - [ 0.0065307000000000, 0.0703994800000000, -0.0256562600000000 ] - [ 0.0080396200000000, 0.0712973400000000, -0.0249635900000000 ] - [ 0.0070260700000000, 0.0699369600000000, -0.0247295300000000 ] - [ 0.0066989000000000, 0.0704515400000000, -0.0247100400000000 ] - [ -0.0079339700000000, -0.0000518600000000, 0.0050284700000000 ] - [ -0.0087931700000000, -0.0000305000000000, 0.0051529400000000 ] - [ -0.0078863100000000, 0.0000804500000000, 0.0049052400000000 ] - [ -0.0076780700000000, 0.0001169800000000, 0.0049213400000000 ] - [ 0.0135702800000000, -0.0001264000000000, 0.0080259400000000 ] - [ 0.0135715300000000, -0.0000609900000000, 0.0080236400000000 ] - [ 0.0135724200000000, 0.0002192200000000, 0.0080242700000000 ] - [ 0.0135721900000000, 0.0001405000000000, 0.0080238300000000 ] - [ -0.0063139600000000, -0.0705667100000000, 0.0256937500000000 ] - [ -0.0067220300000000, -0.0706526300000000, 0.0248234200000000 ] - [ -0.0072667600000000, -0.0701666300000000, 0.0246967400000000 ] - [ -0.0070649300000000, -0.0702701300000000, 0.0249719300000000 ] - [ 0.0012357000000000, 0.0000768900000000, -0.0142302300000000 ] - [ 0.0012323600000000, -0.0001524000000000, -0.0142305800000000 ] - [ 0.0012329600000000, -0.0000668100000000, -0.0142299200000000 ] - [ 0.0012339000000000, -0.0000105900000000, -0.0142281400000000 ] - [ 0.0006651700000000, -0.0052947000000000, -0.0094616200000000 ] - [ 0.0007127600000000, -0.0002846700000000, -0.0094610900000000 ] - [ 0.0007108400000000, 0.0009580900000000, -0.0094627100000000 ] - [ 0.0007126400000000, 0.0002788200000000, -0.0094619000000000 ] - [ -0.0012952900000000, 0.0006542700000000, 0.0101493500000000 ] - [ -0.0005682900000000, 0.0000631500000000, 0.0096542900000000 ] - [ -0.0001370700000000, 0.0006528700000000, 0.0087799000000000 ] - [ -0.0008554700000000, 0.0000648800000000, 0.0092694300000000 ]- atom: 73 displacement: [ -0.0009129693418687, 0.0000000000000000, 0.0099582371422259 ] forces: - [ 0.0044505800000000, -0.0006647900000000, -0.0139544400000000 ] - [ 0.0048671700000000, -0.0001564100000000, -0.0152186800000000 ] - [ 0.0044505800000000, 0.0006647900000000, -0.0139544400000000 ] - [ 0.0048671700000000, 0.0001564100000000, -0.0152186800000000 ] - [ -0.0063888400000000, -0.0004478100000000, -0.0187116800000000 ] - [ -0.0065349300000000, -0.0003252000000000, -0.0184721300000000 ] - [ -0.0063888400000000, 0.0004478100000000, -0.0187116800000000 ] - [ -0.0065349300000000, 0.0003252000000000, -0.0184721300000000 ] - [ -0.0092392100000000, 0.0000000000000000, 0.0197160300000000 ] - [ -0.0064487500000000, 0.0000000000000000, 0.0164721000000000 ] - [ -0.0047086700000000, 0.0000000000000000, 0.0158730200000000 ] - [ -0.0048512300000000, 0.0000000000000000, 0.0158968600000000 ] - [ 0.0083930300000000, 0.0000000000000000, 0.0259448000000000 ] - [ 0.0064763000000000, 0.0000000000000000, 0.0176816300000000 ] - [ 0.0065610800000000, 0.0000000000000000, 0.0181049000000000 ] - [ 0.0064514400000000, 0.0000000000000000, 0.0181132900000000 ] - [ -0.0010439900000000, 0.0000483900000000, 0.0136015800000000 ] - [ -0.0014200300000000, -0.0000401100000000, 0.0140702100000000 ] - [ -0.0010439900000000, -0.0000483900000000, 0.0136015800000000 ] - [ -0.0014200300000000, 0.0000401100000000, 0.0140702100000000 ] - [ -0.0062095700000000, 0.0700208500000000, 0.0263062000000000 ] - [ -0.0075492800000000, 0.0699204400000000, 0.0256442800000000 ] - [ -0.0070328000000000, 0.0703654000000000, 0.0250913300000000 ] - [ -0.0070692700000000, 0.0704069200000000, 0.0250377800000000 ] - [ 0.0142953400000000, 0.0000000000000000, -0.0118150500000000 ] - [ 0.0162001500000000, 0.0000000000000000, -0.0131740000000000 ] - [ 0.0158999500000000, 0.0000000000000000, -0.0132781400000000 ] - [ 0.0158435400000000, 0.0000000000000000, -0.0132670800000000 ] - [ -0.0135115800000000, -0.0003145900000000, -0.0078438600000000 ] - [ -0.0143722000000000, -0.0003375700000000, -0.0076967300000000 ] - [ -0.0135115800000000, 0.0003145900000000, -0.0078438600000000 ] - [ -0.0143722000000000, 0.0003375700000000, -0.0076967300000000 ] - [ 0.0081899000000000, -0.0006039300000000, -0.0036958600000000 ] - [ 0.0079724700000000, -0.0001236600000000, -0.0053736200000000 ] - [ 0.0079325100000000, -0.0000198600000000, -0.0047359900000000 ] - [ 0.0083799400000000, 0.0002983900000000, -0.0048416600000000 ] - [ 0.0079325100000000, 0.0000198600000000, -0.0047359900000000 ] - [ 0.0083799400000000, -0.0002983900000000, -0.0048416600000000 ] - [ 0.0081899000000000, 0.0006039300000000, -0.0036958600000000 ] - [ 0.0079724700000000, 0.0001236600000000, -0.0053736200000000 ] - [ -0.0079232500000000, 0.0000832600000000, 0.0049112300000000 ] - [ -0.0084510500000000, -0.0000512700000000, 0.0050165700000000 ] - [ -0.0079470100000000, -0.0000145000000000, 0.0049599100000000 ] - [ -0.0079430600000000, -0.0000503600000000, 0.0048871500000000 ] - [ 0.0070204300000000, -0.0701529900000000, -0.0249480200000000 ] - [ 0.0069897700000000, -0.0704871900000000, -0.0251647200000000 ] - [ 0.0075259600000000, -0.0703972900000000, -0.0249420400000000 ] - [ 0.0065412100000000, -0.0698958500000000, -0.0253161500000000 ] - [ -0.0157827900000000, -0.0000962900000000, 0.0130707100000000 ] - [ -0.0156963900000000, 0.0004966700000000, 0.0133295100000000 ] - [ -0.0157827900000000, 0.0000962900000000, 0.0130707100000000 ] - [ -0.0156963900000000, -0.0004966700000000, 0.0133295100000000 ] - [ 0.0075259600000000, 0.0703972900000000, -0.0249420400000000 ] - [ 0.0065412100000000, 0.0698958500000000, -0.0253161500000000 ] - [ 0.0070204300000000, 0.0701529900000000, -0.0249480200000000 ] - [ 0.0069897700000000, 0.0704871900000000, -0.0251647200000000 ] - [ -0.0079232500000000, -0.0000832600000000, 0.0049112300000000 ] - [ -0.0084510500000000, 0.0000512700000000, 0.0050165700000000 ] - [ -0.0079470100000000, 0.0000145000000000, 0.0049599100000000 ] - [ -0.0079430600000000, 0.0000503600000000, 0.0048871500000000 ] - [ 0.0141181700000000, 0.0000000000000000, 0.0079467200000000 ] - [ 0.0133140500000000, 0.0000000000000000, 0.0085796200000000 ] - [ 0.0135631600000000, 0.0000000000000000, 0.0081741200000000 ] - [ 0.0134898500000000, 0.0000000000000000, 0.0081923000000000 ] - [ -0.0062095700000000, -0.0700208500000000, 0.0263062000000000 ] - [ -0.0075492800000000, -0.0699204400000000, 0.0256442800000000 ] - [ -0.0070328000000000, -0.0703654000000000, 0.0250913300000000 ] - [ -0.0070692700000000, -0.0704069200000000, 0.0250377800000000 ] - [ 0.0017462100000000, 0.0000000000000000, -0.0141196900000000 ] - [ 0.0023377600000000, 0.0000000000000000, -0.0123331000000000 ] - [ 0.0012153400000000, 0.0000000000000000, -0.0142807500000000 ] - [ 0.0011645200000000, 0.0000000000000000, -0.0142218900000000 ] - [ 0.0050145200000000, 0.0000000000000000, -0.0329730900000000 ] - [ 0.0007059100000000, 0.0000000000000000, -0.0096274300000000 ] - [ 0.0007028100000000, 0.0000000000000000, -0.0096266200000000 ] - [ 0.0007006800000000, 0.0000000000000000, -0.0095837700000000 ] - [ -0.0008939700000000, 0.0007344100000000, 0.0095036200000000 ] - [ -0.0005728800000000, 0.0001787900000000, 0.0092881400000000 ] - [ -0.0008939700000000, -0.0007344100000000, 0.0095036200000000 ] - [ -0.0005728800000000, -0.0001787900000000, 0.0092881400000000 ]- atom: 73 displacement: [ 0.0009129693418687, 0.0000000000000000, -0.0099582371422259 ] forces: - [ 0.0051861800000000, 0.0006947500000000, -0.0173480000000000 ] - [ 0.0047631500000000, 0.0001556000000000, -0.0160876600000000 ] - [ 0.0051861800000000, -0.0006947500000000, -0.0173480000000000 ] - [ 0.0047631500000000, -0.0001556000000000, -0.0160876600000000 ] - [ -0.0066876900000000, 0.0004434800000000, -0.0176190200000000 ] - [ -0.0065416100000000, 0.0003229200000000, -0.0178602800000000 ] - [ -0.0066876900000000, -0.0004434800000000, -0.0176190200000000 ] - [ -0.0065416100000000, -0.0003229200000000, -0.0178602800000000 ] - [ -0.0005843700000000, 0.0000000000000000, 0.0116700000000000 ] - [ -0.0031579700000000, 0.0000000000000000, 0.0148546300000000 ] - [ -0.0049233700000000, 0.0000000000000000, 0.0154341500000000 ] - [ -0.0047779000000000, 0.0000000000000000, 0.0154097700000000 ] - [ 0.0045206800000000, 0.0000000000000000, 0.0099195400000000 ] - [ 0.0065994400000000, 0.0000000000000000, 0.0186461900000000 ] - [ 0.0065148300000000, 0.0000000000000000, 0.0182249000000000 ] - [ 0.0066248600000000, 0.0000000000000000, 0.0182182800000000 ] - [ -0.0014248700000000, -0.0000471700000000, 0.0148607600000000 ] - [ -0.0010438800000000, 0.0000398100000000, 0.0143899600000000 ] - [ -0.0014248700000000, 0.0000471700000000, 0.0148607600000000 ] - [ -0.0010438800000000, -0.0000398100000000, 0.0143899600000000 ] - [ -0.0078143900000000, 0.0707559200000000, 0.0237124000000000 ] - [ -0.0064877700000000, 0.0708668000000000, 0.0243614700000000 ] - [ -0.0070043500000000, 0.0704212400000000, 0.0249129000000000 ] - [ -0.0069669600000000, 0.0703802300000000, 0.0249684000000000 ] - [ 0.0172259100000000, 0.0000000000000000, -0.0145259400000000 ] - [ 0.0153499400000000, 0.0000000000000000, -0.0132355900000000 ] - [ 0.0156550400000000, 0.0000000000000000, -0.0131261500000000 ] - [ 0.0157116000000000, 0.0000000000000000, -0.0131376400000000 ] - [ -0.0136333200000000, 0.0003173900000000, -0.0082039400000000 ] - [ -0.0127702500000000, 0.0003370400000000, -0.0083478400000000 ] - [ -0.0136333200000000, -0.0003173900000000, -0.0082039400000000 ] - [ -0.0127702500000000, -0.0003370400000000, -0.0083478400000000 ] - [ 0.0076958000000000, 0.0005687300000000, -0.0062486600000000 ] - [ 0.0079137900000000, 0.0000755500000000, -0.0045505300000000 ] - [ 0.0079553500000000, -0.0000268200000000, -0.0051880000000000 ] - [ 0.0075071700000000, -0.0003441900000000, -0.0050786800000000 ] - [ 0.0079553500000000, 0.0000268200000000, -0.0051880000000000 ] - [ 0.0075071700000000, 0.0003441900000000, -0.0050786800000000 ] - [ 0.0076958000000000, -0.0005687300000000, -0.0062486600000000 ] - [ 0.0079137900000000, -0.0000755500000000, -0.0045505300000000 ] - [ -0.0079619400000000, -0.0001251200000000, 0.0050123000000000 ] - [ -0.0074358200000000, 0.0000042600000000, 0.0049049800000000 ] - [ -0.0079398100000000, -0.0000313800000000, 0.0049621500000000 ] - [ -0.0079427500000000, 0.0000046700000000, 0.0050348600000000 ] - [ 0.0070155900000000, -0.0706334100000000, -0.0250569100000000 ] - [ 0.0070456100000000, -0.0702982500000000, -0.0248390300000000 ] - [ 0.0065075900000000, -0.0703941600000000, -0.0250595900000000 ] - [ 0.0074924000000000, -0.0708873300000000, -0.0246904000000000 ] - [ -0.0157746200000000, 0.0000973800000000, 0.0133306800000000 ] - [ -0.0158583500000000, -0.0004940100000000, 0.0130772400000000 ] - [ -0.0157746200000000, -0.0000973800000000, 0.0133306800000000 ] - [ -0.0158583500000000, 0.0004940100000000, 0.0130772400000000 ] - [ 0.0065075900000000, 0.0703941600000000, -0.0250595900000000 ] - [ 0.0074924000000000, 0.0708873300000000, -0.0246904000000000 ] - [ 0.0070155900000000, 0.0706334100000000, -0.0250569100000000 ] - [ 0.0070456100000000, 0.0702982500000000, -0.0248390300000000 ] - [ -0.0079619400000000, 0.0001251200000000, 0.0050123000000000 ] - [ -0.0074358200000000, -0.0000042600000000, 0.0049049800000000 ] - [ -0.0079398100000000, 0.0000313800000000, 0.0049621500000000 ] - [ -0.0079427500000000, -0.0000046700000000, 0.0050348600000000 ] - [ 0.0130363900000000, 0.0000000000000000, 0.0080968000000000 ] - [ 0.0138322000000000, 0.0000000000000000, 0.0074652200000000 ] - [ 0.0135812600000000, 0.0000000000000000, 0.0078725200000000 ] - [ 0.0136551200000000, 0.0000000000000000, 0.0078545700000000 ] - [ -0.0078143900000000, -0.0707559200000000, 0.0237124000000000 ] - [ -0.0064877700000000, -0.0708668000000000, 0.0243614700000000 ] - [ -0.0070043500000000, -0.0704212400000000, 0.0249129000000000 ] - [ -0.0069669600000000, -0.0703802300000000, 0.0249684000000000 ] - [ 0.0007085400000000, 0.0000000000000000, -0.0143390000000000 ] - [ 0.0001357600000000, 0.0000000000000000, -0.0161149700000000 ] - [ 0.0012512700000000, 0.0000000000000000, -0.0141791100000000 ] - [ 0.0013016200000000, 0.0000000000000000, -0.0142389200000000 ] - [ -0.0032516100000000, 0.0000000000000000, 0.0143660600000000 ] - [ 0.0007177200000000, 0.0000000000000000, -0.0092960200000000 ] - [ 0.0007235100000000, 0.0000000000000000, -0.0092957100000000 ] - [ 0.0007240700000000, 0.0000000000000000, -0.0093392500000000 ] - [ -0.0005289500000000, -0.0007351100000000, 0.0094155100000000 ] - [ -0.0008525800000000, -0.0001782800000000, 0.0096327600000000 ] - [ -0.0005289500000000, 0.0007351100000000, 0.0094155100000000 ] - [ -0.0008525800000000, 0.0001782800000000, 0.0096327600000000 ]