# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c058f50-9faf-40fc-b66b-84d66a0639ec/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 Ba2B2O5 / P2_1/c (14) / materials id 768345](https://mdr.nims.go.jp/datasets/23d33835-1804-40a8-aede-e3fa2a682a6f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.715168990000000, 0.000000000000000, 0.011152990000000 ] # a - [ 0.000000000000000, 4.221875110000000, 0.000000000000000 ] # b - [ -3.565735240000000, 0.000000000000000, 12.807065860000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.421914310000000, 0.276460340000000, 0.089639280000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.101654450000000, 0.746938480000000, 0.137323010000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.898345550000000, 0.246938480000000, 0.362676990000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.578085690000000, 0.776460340000000, 0.410360720000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.421914310000000, 0.223539660000000, 0.589639280000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.101654450000000, 0.753061520000000, 0.637323010000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.898345550000000, 0.253061520000000, 0.862676990000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.578085690000000, 0.723539660000000, 0.910360720000000 ] mass: 137.327000 - symbol: B # 9 coordinates: [ 0.823854650000000, 0.165386440000000, 0.071312750000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.702599120000000, 0.827113180000000, 0.184778710000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.297400880000000, 0.327113180000000, 0.315221290000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.176145350000000, 0.665386440000000, 0.428687250000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.823854650000000, 0.334613560000000, 0.571312750000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.702599120000000, 0.672886820000000, 0.684778710000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.297400880000000, 0.172886820000000, 0.815221290000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.176145350000000, 0.834613560000000, 0.928687250000000 ] mass: 10.811000 - symbol: O # 17 coordinates: [ 0.275453760000000, 0.779523630000000, 0.015446430000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.586206830000000, 0.783665010000000, 0.113366600000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.807663010000000, 0.992018170000000, 0.159485020000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.948683790000000, 0.254871000000000, 0.078491830000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.269504350000000, 0.233424590000000, 0.213072850000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.730495650000000, 0.733424590000000, 0.286927150000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.192336990000000, 0.492018170000000, 0.340514980000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.413793170000000, 0.283665010000000, 0.386633400000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.724546240000000, 0.279523630000000, 0.484553570000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.051316210000000, 0.754871000000000, 0.421508170000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.275453760000000, 0.720476370000000, 0.515446430000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.586206830000000, 0.716334990000000, 0.613366600000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.807663010000000, 0.507981830000000, 0.659485020000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.948683790000000, 0.245129000000000, 0.578491830000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.269504350000000, 0.266575410000000, 0.713072850000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.730495650000000, 0.766575410000000, 0.786927150000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.192336990000000, 0.007981830000000, 0.840514980000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.413793170000000, 0.216334990000000, 0.886633400000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.724546240000000, 0.220476370000000, 0.984553570000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.051316210000000, 0.745129000000000, 0.921508170000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.093298602133363, 0.000000000000000, 0.025976138258859 ] # a* - [ 0.000000000000000, 0.236861577840468, 0.000000000000000 ] # b* - [ -0.000081248772200, 0.000000000000000, 0.078059275974533 ] # c*unit_cell: lattice: - [ 10.715168990000000, 0.000000000000000, 0.011152990000000 ] # a - [ 0.000000000000000, 4.221875110000000, 0.000000000000000 ] # b - [ -3.565735240000000, 0.000000000000000, 12.807065860000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.421914310000000, 0.276460340000000, 0.089639280000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.101654450000000, 0.746938480000000, 0.137323010000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.898345550000000, 0.246938480000000, 0.362676990000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.578085690000000, 0.776460340000000, 0.410360720000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.421914310000000, 0.223539660000000, 0.589639280000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.101654450000000, 0.753061520000000, 0.637323010000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.898345550000000, 0.253061520000000, 0.862676990000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.578085690000000, 0.723539660000000, 0.910360720000000 ] mass: 137.327000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.823854650000000, 0.165386440000000, 0.071312750000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.702599120000000, 0.827113180000000, 0.184778710000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.297400880000000, 0.327113180000000, 0.315221290000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.176145350000000, 0.665386440000000, 0.428687250000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.823854650000000, 0.334613560000000, 0.571312750000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.702599120000000, 0.672886820000000, 0.684778710000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.297400880000000, 0.172886820000000, 0.815221290000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.176145350000000, 0.834613560000000, 0.928687250000000 ] mass: 10.811000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.275453760000000, 0.779523630000000, 0.015446430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.586206830000000, 0.783665010000000, 0.113366600000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.807663010000000, 0.992018170000000, 0.159485020000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.948683790000000, 0.254871000000000, 0.078491830000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.269504350000000, 0.233424590000000, 0.213072850000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.730495650000000, 0.733424590000000, 0.286927150000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.192336990000000, 0.492018170000000, 0.340514980000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.413793170000000, 0.283665010000000, 0.386633400000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.724546240000000, 0.279523630000000, 0.484553570000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.051316210000000, 0.754871000000000, 0.421508170000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.275453760000000, 0.720476370000000, 0.515446430000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.586206830000000, 0.716334990000000, 0.613366600000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.807663010000000, 0.507981830000000, 0.659485020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.948683790000000, 0.245129000000000, 0.578491830000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.269504350000000, 0.266575410000000, 0.713072850000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.730495650000000, 0.766575410000000, 0.786927150000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.192336990000000, 0.007981830000000, 0.840514980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.413793170000000, 0.216334990000000, 0.886633400000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.724546240000000, 0.220476370000000, 0.984553570000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.051316210000000, 0.745129000000000, 0.921508170000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 10.715168990000000, 0.000000000000000, 0.011152990000000 ] # a - [ 0.000000000000000, 12.665625330000001, 0.000000000000000 ] # b - [ -3.565735240000000, 0.000000000000000, 12.807065860000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.421914310000000, 0.092153446666667, 0.089639280000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.421914310000000, 0.425486780000000, 0.089639280000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.421914310000000, 0.758820113333333, 0.089639280000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.101654450000000, 0.248979493333333, 0.137323010000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.101654450000000, 0.582312826666667, 0.137323010000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.101654450000000, 0.915646160000000, 0.137323010000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.898345550000000, 0.082312826666667, 0.362676990000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.898345550000000, 0.415646160000000, 0.362676990000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.898345550000000, 0.748979493333333, 0.362676990000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.578085690000000, 0.258820113333333, 0.410360720000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.578085690000000, 0.592153446666667, 0.410360720000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 12 coordinates: [ 0.578085690000000, 0.925486780000000, 0.410360720000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 13 coordinates: [ 0.421914310000000, 0.074513220000000, 0.589639280000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.421914310000000, 0.407846553333333, 0.589639280000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.421914310000000, 0.741179886666667, 0.589639280000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.101654450000000, 0.251020506666667, 0.637323010000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.101654450000000, 0.584353840000000, 0.637323010000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 18 coordinates: [ 0.101654450000000, 0.917687173333333, 0.637323010000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 19 coordinates: [ 0.898345550000000, 0.084353840000000, 0.862676990000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.898345550000000, 0.417687173333333, 0.862676990000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 21 coordinates: [ 0.898345550000000, 0.751020506666667, 0.862676990000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 22 coordinates: [ 0.578085690000000, 0.241179886666667, 0.910360720000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.578085690000000, 0.574513220000000, 0.910360720000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 24 coordinates: [ 0.578085690000000, 0.907846553333333, 0.910360720000000 ] mass: 137.327000 reduced_to: 22 - symbol: B # 25 coordinates: [ 0.823854650000000, 0.055128813333333, 0.071312750000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.823854650000000, 0.388462146666667, 0.071312750000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.823854650000000, 0.721795480000000, 0.071312750000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.702599120000000, 0.275704393333333, 0.184778710000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.702599120000000, 0.609037726666667, 0.184778710000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 30 coordinates: [ 0.702599120000000, 0.942371060000000, 0.184778710000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 31 coordinates: [ 0.297400880000000, 0.109037726666667, 0.315221290000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.297400880000000, 0.442371060000000, 0.315221290000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 33 coordinates: [ 0.297400880000000, 0.775704393333333, 0.315221290000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 34 coordinates: [ 0.176145350000000, 0.221795480000000, 0.428687250000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 35 coordinates: [ 0.176145350000000, 0.555128813333333, 0.428687250000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 36 coordinates: [ 0.176145350000000, 0.888462146666667, 0.428687250000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 37 coordinates: [ 0.823854650000000, 0.111537853333333, 0.571312750000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.823854650000000, 0.444871186666667, 0.571312750000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.823854650000000, 0.778204520000000, 0.571312750000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.702599120000000, 0.224295606666667, 0.684778710000000 ] mass: 10.811000 reduced_to: 40 - symbol: B # 41 coordinates: [ 0.702599120000000, 0.557628940000000, 0.684778710000000 ] mass: 10.811000 reduced_to: 40 - symbol: B # 42 coordinates: [ 0.702599120000000, 0.890962273333333, 0.684778710000000 ] mass: 10.811000 reduced_to: 40 - symbol: B # 43 coordinates: [ 0.297400880000000, 0.057628940000000, 0.815221290000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 44 coordinates: [ 0.297400880000000, 0.390962273333333, 0.815221290000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 45 coordinates: [ 0.297400880000000, 0.724295606666667, 0.815221290000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 46 coordinates: [ 0.176145350000000, 0.278204520000000, 0.928687250000000 ] mass: 10.811000 reduced_to: 46 - symbol: B # 47 coordinates: [ 0.176145350000000, 0.611537853333333, 0.928687250000000 ] mass: 10.811000 reduced_to: 46 - symbol: B # 48 coordinates: [ 0.176145350000000, 0.944871186666667, 0.928687250000000 ] mass: 10.811000 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.275453760000000, 0.259841210000000, 0.015446430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.275453760000000, 0.593174543333333, 0.015446430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.275453760000000, 0.926507876666667, 0.015446430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.586206830000000, 0.261221670000000, 0.113366600000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.586206830000000, 0.594555003333333, 0.113366600000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.586206830000000, 0.927888336666667, 0.113366600000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.807663010000000, 0.330672723333333, 0.159485020000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.807663010000000, 0.664006056666667, 0.159485020000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.807663010000000, 0.997339390000000, 0.159485020000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.948683790000000, 0.084957000000000, 0.078491830000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.948683790000000, 0.418290333333333, 0.078491830000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.948683790000000, 0.751623666666667, 0.078491830000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.269504350000000, 0.077808196666667, 0.213072850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.269504350000000, 0.411141530000000, 0.213072850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.269504350000000, 0.744474863333333, 0.213072850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.730495650000000, 0.244474863333333, 0.286927150000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.730495650000000, 0.577808196666667, 0.286927150000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.730495650000000, 0.911141530000000, 0.286927150000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.192336990000000, 0.164006056666667, 0.340514980000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.192336990000000, 0.497339390000000, 0.340514980000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.192336990000000, 0.830672723333333, 0.340514980000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.413793170000000, 0.094555003333333, 0.386633400000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.413793170000000, 0.427888336666667, 0.386633400000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.413793170000000, 0.761221670000000, 0.386633400000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.724546240000000, 0.093174543333333, 0.484553570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.724546240000000, 0.426507876666667, 0.484553570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.724546240000000, 0.759841210000000, 0.484553570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.051316210000000, 0.251623666666667, 0.421508170000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.051316210000000, 0.584957000000000, 0.421508170000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.051316210000000, 0.918290333333333, 0.421508170000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.275453760000000, 0.240158790000000, 0.515446430000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.275453760000000, 0.573492123333333, 0.515446430000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.275453760000000, 0.906825456666667, 0.515446430000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.586206830000000, 0.238778330000000, 0.613366600000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.586206830000000, 0.572111663333333, 0.613366600000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.586206830000000, 0.905444996666667, 0.613366600000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.807663010000000, 0.169327276666667, 0.659485020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.807663010000000, 0.502660610000000, 0.659485020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.807663010000000, 0.835993943333333, 0.659485020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.948683790000000, 0.081709666666667, 0.578491830000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.948683790000000, 0.415043000000000, 0.578491830000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 90 coordinates: [ 0.948683790000000, 0.748376333333333, 0.578491830000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 91 coordinates: [ 0.269504350000000, 0.088858470000000, 0.713072850000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.269504350000000, 0.422191803333333, 0.713072850000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.269504350000000, 0.755525136666667, 0.713072850000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.730495650000000, 0.255525136666667, 0.786927150000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.730495650000000, 0.588858470000000, 0.786927150000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 96 coordinates: [ 0.730495650000000, 0.922191803333333, 0.786927150000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 97 coordinates: [ 0.192336990000000, 0.002660610000000, 0.840514980000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.192336990000000, 0.335993943333333, 0.840514980000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.192336990000000, 0.669327276666667, 0.840514980000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.413793170000000, 0.072111663333333, 0.886633400000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.413793170000000, 0.405444996666667, 0.886633400000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 102 coordinates: [ 0.413793170000000, 0.738778330000000, 0.886633400000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 103 coordinates: [ 0.724546240000000, 0.073492123333333, 0.984553570000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.724546240000000, 0.406825456666667, 0.984553570000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.724546240000000, 0.740158790000000, 0.984553570000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.051316210000000, 0.248376333333333, 0.921508170000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 107 coordinates: [ 0.051316210000000, 0.581709666666667, 0.921508170000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 108 coordinates: [ 0.051316210000000, 0.915043000000000, 0.921508170000000 ] mass: 15.999400 reduced_to: 106displacements:- atom: 1 displacement: [ 0.0099999945830575, 0.0000000000000000, 0.0000104085936198 ] forces: - [ -0.0680045700000000, -0.0021069200000000, 0.0100584600000000 ] - [ -0.0044007100000000, -0.0001814600000000, -0.0010809600000000 ] - [ -0.0043987400000000, 0.0002632700000000, -0.0011091000000000 ] - [ 0.0101013000000000, -0.0059133900000000, -0.0010775800000000 ] - [ 0.0010354500000000, 0.0002235400000000, -0.0003194000000000 ] - [ 0.0090184500000000, 0.0060058400000000, -0.0010556900000000 ] - [ 0.0024007100000000, 0.0004531300000000, 0.0028180000000000 ] - [ 0.0006905700000000, 0.0009155000000000, 0.0014853200000000 ] - [ 0.0006705900000000, -0.0006545500000000, 0.0012266600000000 ] - [ -0.0032698500000000, -0.0005154700000000, 0.0015565400000000 ] - [ -0.0009147400000000, -0.0000674700000000, 0.0004476300000000 ] - [ -0.0032698400000000, 0.0004346900000000, 0.0014967000000000 ] - [ 0.0002605500000000, 0.0002502800000000, -0.0023480200000000 ] - [ -0.0000874800000000, -0.0000697000000000, -0.0007423000000000 ] - [ 0.0000387100000000, -0.0000165800000000, -0.0007738100000000 ] - [ 0.0006434900000000, 0.0000113300000000, 0.0000937400000000 ] - [ 0.0005958900000000, -0.0003642500000000, -0.0001843600000000 ] - [ 0.0005779300000000, -0.0001928200000000, 0.0003421800000000 ] - [ 0.0035111600000000, 0.0000078900000000, 0.0010772700000000 ] - [ 0.0010976500000000, -0.0007123800000000, 0.0008166300000000 ] - [ 0.0009390400000000, 0.0003108000000000, 0.0008897600000000 ] - [ 0.0042366400000000, 0.0071526100000000, -0.0083383600000000 ] - [ -0.0006222000000000, 0.0001290400000000, 0.0000439000000000 ] - [ 0.0024792100000000, -0.0064452300000000, -0.0060868300000000 ] - [ 0.0079134500000000, 0.0014536000000000, 0.0016568600000000 ] - [ 0.0024397400000000, 0.0015135900000000, -0.0007247400000000 ] - [ 0.0013270500000000, -0.0001957500000000, 0.0007254300000000 ] - [ 0.0083617800000000, 0.0050574000000000, 0.0042816700000000 ] - [ 0.0000219600000000, 0.0004962800000000, -0.0003222700000000 ] - [ 0.0093903000000000, -0.0037523700000000, 0.0073796300000000 ] - [ 0.0027890000000000, -0.0026930900000000, -0.0139191500000000 ] - [ -0.0002261300000000, 0.0001659200000000, -0.0013818900000000 ] - [ -0.0008228900000000, 0.0010883000000000, -0.0009063900000000 ] - [ 0.0027235400000000, -0.0022130700000000, -0.0029635800000000 ] - [ 0.0013697400000000, -0.0004271100000000, -0.0005807100000000 ] - [ 0.0018918400000000, -0.0003557500000000, -0.0010667500000000 ] - [ -0.0002554000000000, 0.0001392200000000, 0.0005405000000000 ] - [ -0.0005016800000000, 0.0001928000000000, 0.0004905800000000 ] - [ -0.0004755900000000, 0.0000667900000000, 0.0004092200000000 ] - [ 0.0001722500000000, -0.0009377400000000, -0.0011957000000000 ] - [ 0.0001622700000000, -0.0006323600000000, -0.0001757500000000 ] - [ 0.0003304200000000, -0.0010289700000000, -0.0009913100000000 ] - [ -0.0093253000000000, -0.0029463300000000, -0.0011614600000000 ] - [ -0.0029755300000000, -0.0019388900000000, 0.0001608600000000 ] - [ -0.0011292800000000, -0.0005533800000000, -0.0000618600000000 ] - [ 0.0047509300000000, -0.0035795800000000, 0.0070969000000000 ] - [ 0.0005325500000000, 0.0001827400000000, -0.0003265500000000 ] - [ 0.0069107900000000, 0.0024904300000000, 0.0089313900000000 ] - [ 0.0053731400000000, -0.0036067000000000, 0.0009571400000000 ] - [ 0.0000848700000000, -0.0002492200000000, 0.0002216300000000 ] - [ 0.0059006800000000, 0.0042718200000000, 0.0005712900000000 ] - [ 0.0049063400000000, 0.0032349000000000, -0.0001884600000000 ] - [ 0.0004662800000000, -0.0000366800000000, -0.0003569100000000 ] - [ 0.0064545900000000, -0.0051131600000000, -0.0000671900000000 ] - [ -0.0035153600000000, -0.0021813800000000, 0.0009709900000000 ] - [ -0.0001589100000000, 0.0001841200000000, 0.0003797600000000 ] - [ -0.0046961500000000, -0.0002691100000000, 0.0001885600000000 ] - [ -0.0077184100000000, -0.0017267500000000, -0.0013537700000000 ] - [ -0.0035120300000000, 0.0002569800000000, -0.0001888200000000 ] - [ -0.0026310200000000, -0.0012450200000000, -0.0004808200000000 ] - [ 0.0163393300000000, 0.0033003200000000, -0.0079181300000000 ] - [ -0.0001394000000000, 0.0018219600000000, 0.0008901900000000 ] - [ -0.0002978700000000, -0.0008137600000000, 0.0005596600000000 ] - [ -0.0012174300000000, -0.0012937000000000, -0.0045002400000000 ] - [ 0.0007771100000000, 0.0000391000000000, -0.0000675000000000 ] - [ -0.0008599400000000, 0.0019136900000000, -0.0052620800000000 ] - [ -0.0041612200000000, 0.0023802900000000, 0.0041265300000000 ] - [ -0.0008298000000000, 0.0003613000000000, 0.0003838300000000 ] - [ -0.0006776500000000, -0.0004837000000000, 0.0007658200000000 ] - [ 0.0040533100000000, 0.0004450300000000, 0.0073165800000000 ] - [ 0.0008202000000000, 0.0000930500000000, 0.0010892900000000 ] - [ 0.0009745900000000, -0.0000959400000000, 0.0010618400000000 ] - [ 0.0006260800000000, -0.0002641500000000, -0.0005647700000000 ] - [ 0.0005099000000000, -0.0004130400000000, -0.0002626600000000 ] - [ 0.0005458400000000, -0.0001647200000000, -0.0002532100000000 ] - [ -0.0015433000000000, 0.0003617900000000, 0.0002458200000000 ] - [ -0.0001334500000000, -0.0000912600000000, -0.0000980800000000 ] - [ -0.0006474500000000, 0.0000830000000000, -0.0001549600000000 ] - [ -0.0005077400000000, 0.0008908400000000, 0.0012715400000000 ] - [ -0.0005814400000000, 0.0003726700000000, 0.0000643600000000 ] - [ -0.0006978300000000, 0.0001543500000000, 0.0003869300000000 ] - [ 0.0001804200000000, 0.0001051300000000, -0.0000076900000000 ] - [ -0.0000767200000000, 0.0000553200000000, -0.0004323400000000 ] - [ 0.0000551300000000, 0.0000252700000000, -0.0001377100000000 ] - [ -0.0000692300000000, 0.0001237400000000, 0.0003114300000000 ] - [ 0.0002564700000000, -0.0000590300000000, 0.0001037800000000 ] - [ -0.0000528800000000, 0.0002139000000000, 0.0003322400000000 ] - [ -0.0010067800000000, 0.0002444300000000, -0.0005282800000000 ] - [ -0.0008163100000000, 0.0002849300000000, -0.0003576700000000 ] - [ -0.0008613600000000, 0.0002412200000000, -0.0002843700000000 ] - [ 0.0012184900000000, 0.0000973700000000, 0.0019875800000000 ] - [ -0.0000389400000000, 0.0002470900000000, -0.0002767800000000 ] - [ -0.0003778000000000, -0.0001772100000000, 0.0001230500000000 ] - [ -0.0009595600000000, -0.0002836300000000, 0.0012623400000000 ] - [ 0.0003333400000000, -0.0001413900000000, 0.0000371700000000 ] - [ -0.0007067400000000, -0.0000295300000000, 0.0009953600000000 ] - [ 0.0032006100000000, 0.0015816100000000, -0.0045305400000000 ] - [ 0.0010562400000000, 0.0020168600000000, -0.0034884400000000 ] - [ 0.0001612200000000, -0.0001133500000000, -0.0003411600000000 ] - [ 0.0066861700000000, 0.0007377800000000, 0.0022360600000000 ] - [ 0.0024731100000000, -0.0003521500000000, 0.0009055700000000 ] - [ 0.0014958700000000, 0.0003530200000000, 0.0006262200000000 ] - [ -0.0067224800000000, 0.0012158800000000, 0.0012574200000000 ] - [ -0.0011234900000000, -0.0011840200000000, 0.0001592200000000 ] - [ -0.0009960400000000, 0.0015221200000000, -0.0002641700000000 ] - [ -0.0029037500000000, 0.0009129300000000, -0.0023436600000000 ] - [ 0.0006037800000000, 0.0003056200000000, -0.0000169800000000 ] - [ -0.0030196600000000, -0.0005711900000000, -0.0021931300000000 ]- atom: 1 displacement: [ -0.0099999945830575, 0.0000000000000000, -0.0000104085936198 ] forces: - [ 0.0692516200000000, 0.0022610100000000, -0.0113511900000000 ] - [ 0.0049871700000000, 0.0001067000000000, 0.0003068200000000 ] - [ 0.0049895000000000, -0.0002599200000000, 0.0003357700000000 ] - [ -0.0092824200000000, 0.0064573700000000, 0.0001595900000000 ] - [ -0.0001615500000000, 0.0002371300000000, -0.0006000500000000 ] - [ -0.0081900500000000, -0.0056176500000000, 0.0001398600000000 ] - [ -0.0032672500000000, 0.0000098900000000, -0.0018805700000000 ] - [ -0.0015592500000000, -0.0004496700000000, -0.0005632500000000 ] - [ -0.0015390400000000, 0.0011105300000000, -0.0003045700000000 ] - [ 0.0026715000000000, 0.0004795100000000, -0.0007969300000000 ] - [ 0.0003193600000000, 0.0000352400000000, 0.0003207500000000 ] - [ 0.0026716200000000, -0.0004616300000000, -0.0007344800000000 ] - [ 0.0003256800000000, -0.0002196800000000, 0.0015957800000000 ] - [ 0.0006802400000000, 0.0001012700000000, -0.0000234000000000 ] - [ 0.0005545900000000, 0.0000488000000000, 0.0000080000000000 ] - [ 0.0002318500000000, -0.0004771500000000, -0.0010013100000000 ] - [ 0.0002745400000000, -0.0000977300000000, -0.0007301600000000 ] - [ 0.0002968700000000, -0.0002630700000000, -0.0012503500000000 ] - [ -0.0043725000000000, -0.0004684100000000, -0.0001810600000000 ] - [ -0.0019623700000000, 0.0002535400000000, 0.0000986300000000 ] - [ -0.0018051500000000, -0.0007739300000000, 0.0000257000000000 ] - [ -0.0048668100000000, -0.0070951100000000, 0.0090535900000000 ] - [ 0.0000216800000000, -0.0000975300000000, 0.0007242700000000 ] - [ -0.0031078200000000, 0.0064576900000000, 0.0068178200000000 ] - [ -0.0093554200000000, -0.0016769200000000, -0.0011654300000000 ] - [ -0.0039193800000000, -0.0017325200000000, 0.0012016900000000 ] - [ -0.0028103400000000, -0.0000287100000000, -0.0002434200000000 ] - [ -0.0079071000000000, -0.0037359800000000, -0.0045046900000000 ] - [ 0.0004223700000000, 0.0007782800000000, 0.0000922800000000 ] - [ -0.0089272400000000, 0.0049282700000000, -0.0075743700000000 ] - [ -0.0032815100000000, 0.0039633500000000, 0.0142459000000000 ] - [ -0.0002231000000000, 0.0011096100000000, 0.0016085700000000 ] - [ 0.0003769500000000, 0.0001845400000000, 0.0011323300000000 ] - [ -0.0012487600000000, 0.0020027100000000, 0.0024957300000000 ] - [ 0.0001071500000000, 0.0002059200000000, 0.0001000500000000 ] - [ -0.0004132400000000, 0.0001357000000000, 0.0005905700000000 ] - [ -0.0012167900000000, 0.0000814200000000, -0.0000573500000000 ] - [ -0.0009715600000000, 0.0000286500000000, -0.0000074400000000 ] - [ -0.0009976300000000, 0.0001542100000000, 0.0000742500000000 ] - [ 0.0002755300000000, -0.0003388000000000, 0.0009649000000000 ] - [ 0.0002880300000000, -0.0006436800000000, -0.0000506900000000 ] - [ 0.0001191400000000, -0.0002476000000000, 0.0007612300000000 ] - [ 0.0089608000000000, 0.0016881600000000, 0.0014676300000000 ] - [ 0.0025173500000000, 0.0006545700000000, 0.0000715800000000 ] - [ 0.0006792200000000, -0.0007203300000000, 0.0002900000000000 ] - [ -0.0032198100000000, 0.0038247700000000, -0.0075459400000000 ] - [ 0.0009474700000000, 0.0000396800000000, -0.0001547300000000 ] - [ -0.0053943500000000, -0.0023076100000000, -0.0094372900000000 ] - [ -0.0063961900000000, 0.0032955300000000, -0.0011004700000000 ] - [ -0.0009742600000000, -0.0003270400000000, -0.0002478800000000 ] - [ -0.0069048900000000, -0.0050947800000000, -0.0007100500000000 ] - [ -0.0051487700000000, -0.0029872400000000, -0.0006572700000000 ] - [ -0.0008760000000000, 0.0000152200000000, -0.0005479900000000 ] - [ -0.0066389900000000, 0.0047577200000000, -0.0007724700000000 ] - [ 0.0041218600000000, 0.0022023300000000, -0.0005224800000000 ] - [ 0.0007617500000000, -0.0001534700000000, 0.0000688700000000 ] - [ 0.0052827000000000, 0.0003268200000000, 0.0002510900000000 ] - [ 0.0064925100000000, 0.0013083000000000, 0.0012789600000000 ] - [ 0.0022975900000000, -0.0006806900000000, 0.0001182000000000 ] - [ 0.0014162900000000, 0.0008402100000000, 0.0004098300000000 ] - [ -0.0182787200000000, -0.0031181500000000, 0.0086046100000000 ] - [ -0.0011373900000000, -0.0015488400000000, -0.0008705800000000 ] - [ -0.0009758100000000, 0.0010953300000000, -0.0005398900000000 ] - [ 0.0024852600000000, 0.0015557300000000, 0.0044714600000000 ] - [ 0.0004921600000000, 0.0002385600000000, 0.0000508500000000 ] - [ 0.0021303500000000, -0.0016179900000000, 0.0052310000000000 ] - [ 0.0035721500000000, -0.0023461000000000, -0.0045939100000000 ] - [ 0.0002311300000000, -0.0003323800000000, -0.0008322000000000 ] - [ 0.0000776500000000, 0.0005154900000000, -0.0012191500000000 ] - [ -0.0036592900000000, -0.0004669900000000, -0.0064428300000000 ] - [ -0.0004032300000000, -0.0001153700000000, -0.0001816200000000 ] - [ -0.0005594300000000, 0.0000738800000000, -0.0001551600000000 ] - [ 0.0002607100000000, -0.0003127800000000, 0.0005879200000000 ] - [ 0.0003756600000000, -0.0001642000000000, 0.0002864600000000 ] - [ 0.0003397700000000, -0.0004120900000000, 0.0002767800000000 ] - [ 0.0027649000000000, -0.0007812500000000, -0.0001768800000000 ] - [ 0.0013522800000000, -0.0003237200000000, 0.0001715200000000 ] - [ 0.0018660500000000, -0.0004960200000000, 0.0002242000000000 ] - [ -0.0003800500000000, -0.0003147900000000, -0.0013072500000000 ] - [ -0.0003046500000000, 0.0002040600000000, -0.0000921300000000 ] - [ -0.0001897500000000, 0.0004207000000000, -0.0004192100000000 ] - [ -0.0005956800000000, -0.0000815300000000, -0.0008992500000000 ] - [ -0.0003406700000000, -0.0000323500000000, -0.0004759100000000 ] - [ -0.0004710000000000, -0.0000032700000000, -0.0007692200000000 ] - [ 0.0006667100000000, -0.0001540800000000, 0.0001390900000000 ] - [ 0.0003402600000000, 0.0000296500000000, 0.0003444500000000 ] - [ 0.0006501800000000, -0.0002428100000000, 0.0001171400000000 ] - [ -0.0002182800000000, 0.0001716300000000, 0.0004482000000000 ] - [ -0.0004061500000000, 0.0001315100000000, 0.0002798400000000 ] - [ -0.0003614700000000, 0.0001734700000000, 0.0002068100000000 ] - [ -0.0025044700000000, -0.0003680200000000, -0.0020172700000000 ] - [ -0.0012259200000000, -0.0005212400000000, 0.0002889200000000 ] - [ -0.0008885800000000, -0.0001019900000000, -0.0001078200000000 ] - [ 0.0022260200000000, 0.0000051200000000, -0.0012757600000000 ] - [ 0.0009342300000000, -0.0001358800000000, -0.0000547000000000 ] - [ 0.0019752100000000, -0.0002450000000000, -0.0010086700000000 ] - [ -0.0038343800000000, -0.0016200800000000, 0.0040947100000000 ] - [ -0.0016578100000000, -0.0020417800000000, 0.0030224000000000 ] - [ -0.0007601300000000, 0.0000829900000000, -0.0001073200000000 ] - [ -0.0062527800000000, -0.0007402600000000, -0.0014316600000000 ] - [ -0.0020470500000000, 0.0003771900000000, 0.0000002800000000 ] - [ -0.0010730300000000, -0.0003325300000000, 0.0002800700000000 ] - [ 0.0075693800000000, -0.0006296400000000, -0.0011973800000000 ] - [ 0.0020139300000000, 0.0017594000000000, -0.0001271300000000 ] - [ 0.0018864700000000, -0.0009442900000000, 0.0002935700000000 ] - [ 0.0040933300000000, -0.0005213600000000, 0.0024211300000000 ] - [ 0.0006116900000000, 0.0001093700000000, 0.0000925300000000 ] - [ 0.0042068800000000, 0.0009949300000000, 0.0022760000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019369300000000, -0.0770861800000000, -0.0021693800000000 ] - [ 0.0005586500000000, 0.0143594900000000, -0.0001781500000000 ] - [ 0.0001537100000000, 0.0142337400000000, -0.0002990400000000 ] - [ -0.0061286400000000, -0.0012356000000000, 0.0021813100000000 ] - [ 0.0004427500000000, 0.0035676800000000, -0.0005149900000000 ] - [ 0.0062157000000000, 0.0005259200000000, -0.0030375300000000 ] - [ -0.0002736300000000, -0.0031281600000000, 0.0000455700000000 ] - [ 0.0000880800000000, 0.0017525900000000, 0.0016732700000000 ] - [ -0.0010734100000000, 0.0020207100000000, -0.0003215600000000 ] - [ -0.0007542900000000, -0.0005883000000000, 0.0041441300000000 ] - [ -0.0002454600000000, 0.0020397100000000, 0.0003402800000000 ] - [ 0.0001989700000000, -0.0005600100000000, -0.0031708800000000 ] - [ 0.0000612500000000, -0.0014944300000000, -0.0000224100000000 ] - [ 0.0003831300000000, 0.0004928700000000, -0.0005948500000000 ] - [ 0.0003302100000000, 0.0010438600000000, -0.0003211000000000 ] - [ 0.0004832000000000, -0.0016421300000000, -0.0014487800000000 ] - [ 0.0002975600000000, 0.0014326200000000, -0.0004428300000000 ] - [ 0.0005910700000000, -0.0004530500000000, 0.0007044100000000 ] - [ -0.0004033300000000, -0.0042000300000000, 0.0006474200000000 ] - [ -0.0010638200000000, 0.0016004200000000, -0.0004604000000000 ] - [ 0.0001880300000000, 0.0018606000000000, 0.0011836800000000 ] - [ 0.0068429800000000, -0.0011300900000000, -0.0078971100000000 ] - [ -0.0001798100000000, 0.0035250300000000, 0.0003452200000000 ] - [ -0.0067434100000000, 0.0021308600000000, 0.0074716000000000 ] - [ -0.0024453500000000, -0.0025894200000000, 0.0029328900000000 ] - [ 0.0006898900000000, 0.0012300400000000, -0.0014320400000000 ] - [ -0.0007207600000000, 0.0008477900000000, -0.0007041700000000 ] - [ 0.0101211100000000, 0.0036561200000000, 0.0077758500000000 ] - [ 0.0010322300000000, 0.0016343900000000, -0.0007033700000000 ] - [ -0.0120368200000000, 0.0001372400000000, -0.0088389100000000 ] - [ 0.0001206800000000, -0.0002699700000000, -0.0002838800000000 ] - [ -0.0009705500000000, 0.0018426000000000, 0.0029112900000000 ] - [ -0.0000657000000000, 0.0003470000000000, -0.0016980700000000 ] - [ 0.0009171500000000, -0.0003816400000000, -0.0001225400000000 ] - [ 0.0002659700000000, 0.0006191700000000, 0.0006044100000000 ] - [ 0.0009389000000000, -0.0005461600000000, -0.0010308600000000 ] - [ -0.0002263900000000, -0.0003713100000000, -0.0002179700000000 ] - [ -0.0007446000000000, 0.0003826200000000, 0.0006856400000000 ] - [ -0.0011263000000000, 0.0003039400000000, 0.0003179900000000 ] - [ 0.0007409900000000, -0.0013353000000000, -0.0011549800000000 ] - [ -0.0002386300000000, -0.0002431700000000, 0.0000984600000000 ] - [ 0.0001426700000000, -0.0003461200000000, 0.0006571700000000 ] - [ -0.0029273700000000, -0.0037345900000000, 0.0030526300000000 ] - [ 0.0010842500000000, 0.0010572900000000, -0.0029510300000000 ] - [ 0.0013086700000000, 0.0003311800000000, 0.0015670900000000 ] - [ -0.0088359500000000, 0.0037717900000000, -0.0127359300000000 ] - [ 0.0014279700000000, 0.0012242300000000, -0.0011591500000000 ] - [ 0.0109106700000000, -0.0009286900000000, 0.0136689000000000 ] - [ -0.0022812300000000, 0.0081208700000000, -0.0009683200000000 ] - [ -0.0003852500000000, -0.0040985600000000, 0.0001105600000000 ] - [ 0.0017060600000000, 0.0116679200000000, 0.0016318900000000 ] - [ 0.0008578200000000, 0.0080155400000000, 0.0002104600000000 ] - [ -0.0001719600000000, -0.0034779200000000, -0.0006127400000000 ] - [ -0.0023628100000000, 0.0102320800000000, -0.0003062000000000 ] - [ -0.0036493200000000, -0.0024734800000000, 0.0002350300000000 ] - [ -0.0004224300000000, -0.0012181700000000, 0.0008768100000000 ] - [ 0.0053570900000000, 0.0036266200000000, -0.0002326300000000 ] - [ 0.0007020300000000, 0.0027896400000000, -0.0002834800000000 ] - [ -0.0015030800000000, -0.0017688100000000, 0.0001646500000000 ] - [ -0.0007997200000000, -0.0016009800000000, 0.0000468100000000 ] - [ 0.0025023400000000, 0.0062059800000000, -0.0015157600000000 ] - [ 0.0008928000000000, -0.0022362500000000, -0.0023329100000000 ] - [ -0.0020824900000000, -0.0016455400000000, 0.0017978100000000 ] - [ -0.0021970300000000, 0.0011513900000000, -0.0059989800000000 ] - [ 0.0005107800000000, -0.0011520200000000, 0.0003474700000000 ] - [ 0.0034146500000000, -0.0005406800000000, 0.0059151000000000 ] - [ -0.0010599800000000, 0.0009044900000000, -0.0000778500000000 ] - [ 0.0008629200000000, -0.0012643800000000, -0.0014122500000000 ] - [ -0.0007318700000000, 0.0002668200000000, 0.0008328800000000 ] - [ 0.0002761100000000, 0.0018355100000000, 0.0003913400000000 ] - [ -0.0000106500000000, -0.0007442100000000, -0.0007539200000000 ] - [ 0.0004048300000000, -0.0006953700000000, 0.0015148000000000 ] - [ 0.0003893300000000, 0.0011861700000000, 0.0000741400000000 ] - [ 0.0003971200000000, -0.0010268300000000, -0.0003671000000000 ] - [ 0.0004647100000000, -0.0010747400000000, 0.0002406600000000 ] - [ 0.0004642000000000, 0.0004368200000000, -0.0001406400000000 ] - [ 0.0010176000000000, -0.0013988000000000, -0.0000395000000000 ] - [ 0.0003873500000000, 0.0003247200000000, 0.0002139800000000 ] - [ -0.0006067400000000, 0.0007724800000000, -0.0001871800000000 ] - [ -0.0005047900000000, -0.0005504000000000, -0.0003302100000000 ] - [ -0.0001906800000000, 0.0006423500000000, 0.0003414200000000 ] - [ 0.0000041300000000, 0.0005808200000000, -0.0005892000000000 ] - [ -0.0001049400000000, -0.0006243400000000, -0.0003938300000000 ] - [ -0.0005004200000000, 0.0000980100000000, -0.0004058700000000 ] - [ -0.0003118900000000, 0.0008894500000000, 0.0008401900000000 ] - [ 0.0006415500000000, -0.0005937000000000, 0.0000662000000000 ] - [ 0.0005142600000000, -0.0003164200000000, -0.0002165300000000 ] - [ -0.0009775900000000, 0.0010873000000000, -0.0000759300000000 ] - [ -0.0006667900000000, -0.0000703600000000, -0.0001681500000000 ] - [ -0.0002911000000000, -0.0003769100000000, 0.0000639300000000 ] - [ -0.0000850200000000, 0.0013318500000000, -0.0018672800000000 ] - [ -0.0008403100000000, -0.0011559000000000, 0.0024006200000000 ] - [ -0.0009816200000000, -0.0006258500000000, -0.0009589700000000 ] - [ -0.0004905900000000, 0.0005143500000000, 0.0012255600000000 ] - [ 0.0006044600000000, -0.0012952700000000, -0.0001295100000000 ] - [ 0.0017097400000000, 0.0004002900000000, -0.0009792300000000 ] - [ 0.0007066200000000, 0.0036219500000000, -0.0058970500000000 ] - [ -0.0007698700000000, -0.0026258200000000, 0.0049111800000000 ] - [ -0.0011463500000000, -0.0013706000000000, 0.0001283100000000 ] - [ 0.0009502400000000, 0.0064265200000000, 0.0023134900000000 ] - [ -0.0006325200000000, -0.0019951400000000, 0.0023988800000000 ] - [ 0.0002292600000000, -0.0022829900000000, -0.0014894800000000 ] - [ 0.0006601400000000, 0.0038258500000000, -0.0010186400000000 ] - [ -0.0001243500000000, -0.0011852600000000, 0.0011228700000000 ] - [ 0.0009990700000000, -0.0014999100000000, -0.0000937900000000 ] - [ 0.0077794100000000, 0.0019313400000000, 0.0037158100000000 ] - [ 0.0001875200000000, -0.0012733600000000, 0.0001162600000000 ] - [ -0.0061060600000000, -0.0003353700000000, -0.0035033100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0024239000000000, 0.0771397200000000, 0.0018827500000000 ] - [ 0.0000357000000000, -0.0142609600000000, -0.0005859000000000 ] - [ 0.0004417400000000, -0.0143867900000000, -0.0004657900000000 ] - [ 0.0069887000000000, 0.0016481300000000, -0.0030777400000000 ] - [ 0.0004179800000000, -0.0031048600000000, -0.0004013600000000 ] - [ -0.0053624600000000, -0.0000265100000000, 0.0021391900000000 ] - [ -0.0005950600000000, 0.0035893500000000, 0.0008691700000000 ] - [ -0.0009542500000000, -0.0012969100000000, -0.0007506000000000 ] - [ 0.0002049500000000, -0.0015519700000000, 0.0012424100000000 ] - [ 0.0001493200000000, 0.0005276800000000, -0.0033750000000000 ] - [ -0.0003484300000000, -0.0020699000000000, 0.0004347300000000 ] - [ -0.0008027800000000, 0.0005555100000000, 0.0039347700000000 ] - [ 0.0005321300000000, 0.0015279500000000, -0.0007536000000000 ] - [ 0.0002118300000000, -0.0004690100000000, -0.0001773900000000 ] - [ 0.0002651300000000, -0.0010055300000000, -0.0004504700000000 ] - [ 0.0003896600000000, 0.0011696800000000, 0.0005240300000000 ] - [ 0.0005695700000000, -0.0018931000000000, -0.0004801900000000 ] - [ 0.0002807500000000, -0.0000001100000000, -0.0016229400000000 ] - [ -0.0004669800000000, 0.0037355000000000, 0.0002745900000000 ] - [ 0.0001914300000000, -0.0020641100000000, 0.0013755000000000 ] - [ -0.0010589900000000, -0.0023173400000000, -0.0002677300000000 ] - [ -0.0074214700000000, 0.0011039800000000, 0.0086355300000000 ] - [ -0.0004065100000000, -0.0034912400000000, 0.0004182600000000 ] - [ 0.0061746600000000, -0.0020677800000000, -0.0067336800000000 ] - [ 0.0009630200000000, 0.0023711800000000, -0.0024560900000000 ] - [ -0.0021615000000000, -0.0014504800000000, 0.0019137600000000 ] - [ -0.0007510600000000, -0.0010653300000000, 0.0011836900000000 ] - [ -0.0096176600000000, -0.0023485600000000, -0.0079662100000000 ] - [ -0.0005688100000000, -0.0003559000000000, 0.0004927900000000 ] - [ 0.0125304800000000, 0.0011192100000000, 0.0086181700000000 ] - [ -0.0005417900000000, 0.0015076300000000, 0.0004154700000000 ] - [ 0.0005220400000000, -0.0005642700000000, -0.0026654900000000 ] - [ -0.0003897500000000, 0.0009392900000000, 0.0019424400000000 ] - [ 0.0005710700000000, 0.0001456500000000, -0.0003768100000000 ] - [ 0.0012072400000000, -0.0008373800000000, -0.0010803200000000 ] - [ 0.0005371400000000, 0.0003315900000000, 0.0005545900000000 ] - [ -0.0012499500000000, 0.0005891000000000, 0.0006923500000000 ] - [ -0.0007300700000000, -0.0001635100000000, -0.0002088600000000 ] - [ -0.0003501700000000, -0.0000832600000000, 0.0001609200000000 ] - [ -0.0002934000000000, 0.0000575000000000, 0.0009220200000000 ] - [ 0.0006878600000000, -0.0010333300000000, -0.0003284600000000 ] - [ 0.0003020800000000, -0.0009287000000000, -0.0008877600000000 ] - [ 0.0025236400000000, 0.0024836400000000, -0.0027723400000000 ] - [ -0.0015372700000000, -0.0023299600000000, 0.0031574300000000 ] - [ -0.0017623800000000, -0.0016032600000000, -0.0013558400000000 ] - [ 0.0102432700000000, -0.0035053400000000, 0.0121968100000000 ] - [ 0.0000366900000000, -0.0010008400000000, 0.0006636200000000 ] - [ -0.0094846700000000, 0.0011450100000000, -0.0142291900000000 ] - [ 0.0010277700000000, -0.0081568000000000, 0.0006643200000000 ] - [ -0.0004842300000000, 0.0035181200000000, -0.0001211600000000 ] - [ -0.0029815100000000, -0.0128459400000000, -0.0019954600000000 ] - [ -0.0009253600000000, -0.0076123500000000, -0.0010277600000000 ] - [ -0.0002652300000000, 0.0034538900000000, -0.0003051900000000 ] - [ 0.0024239500000000, -0.0107700800000000, -0.0005097700000000 ] - [ 0.0042471100000000, 0.0024960800000000, 0.0002093300000000 ] - [ 0.0010114900000000, 0.0012416900000000, -0.0004300400000000 ] - [ -0.0047728200000000, -0.0036001400000000, 0.0006765900000000 ] - [ -0.0019203800000000, -0.0032019300000000, 0.0002055800000000 ] - [ 0.0002816300000000, 0.0013597900000000, -0.0002440400000000 ] - [ -0.0004230000000000, 0.0011788400000000, -0.0001259900000000 ] - [ -0.0037583700000000, -0.0058897800000000, 0.0015546300000000 ] - [ -0.0021438600000000, 0.0025069100000000, 0.0023301600000000 ] - [ 0.0008298100000000, 0.0019215300000000, -0.0017993700000000 ] - [ 0.0034540600000000, -0.0008589400000000, 0.0059523800000000 ] - [ 0.0007514300000000, 0.0014287700000000, -0.0003733500000000 ] - [ -0.0021607600000000, 0.0008155500000000, -0.0059354300000000 ] - [ 0.0004284400000000, -0.0008437400000000, -0.0003362100000000 ] - [ -0.0014525500000000, 0.0012901200000000, 0.0009574700000000 ] - [ 0.0001424600000000, -0.0002488200000000, -0.0012861500000000 ] - [ 0.0001521200000000, -0.0018520000000000, 0.0005739000000000 ] - [ 0.0004256000000000, 0.0007251100000000, 0.0016538600000000 ] - [ 0.0000117700000000, 0.0006677000000000, -0.0006122900000000 ] - [ 0.0004990500000000, -0.0017611100000000, -0.0000447900000000 ] - [ 0.0004890900000000, 0.0004541200000000, 0.0003921500000000 ] - [ 0.0004215800000000, 0.0004927900000000, -0.0002154400000000 ] - [ 0.0007436200000000, -0.0008424400000000, 0.0002219100000000 ] - [ 0.0002039600000000, 0.0009826200000000, 0.0001166900000000 ] - [ 0.0008316600000000, -0.0007444200000000, -0.0001365800000000 ] - [ -0.0002789500000000, -0.0001856500000000, 0.0001729600000000 ] - [ -0.0003805800000000, 0.0011261400000000, 0.0003043700000000 ] - [ -0.0006964300000000, -0.0000728900000000, -0.0003661500000000 ] - [ -0.0004196900000000, -0.0005536600000000, -0.0003176400000000 ] - [ -0.0003124400000000, 0.0006471000000000, -0.0005142500000000 ] - [ 0.0000847500000000, -0.0000799400000000, -0.0004997700000000 ] - [ 0.0009056800000000, -0.0009155200000000, -0.0003895800000000 ] - [ -0.0000482100000000, 0.0005664700000000, 0.0003837400000000 ] - [ 0.0000825400000000, 0.0002863200000000, 0.0006652600000000 ] - [ -0.0002421400000000, -0.0006721600000000, 0.0000001200000000 ] - [ -0.0005529500000000, 0.0004880800000000, 0.0000912900000000 ] - [ -0.0009278500000000, 0.0007884800000000, -0.0001411400000000 ] - [ -0.0011953100000000, -0.0016059200000000, 0.0018581100000000 ] - [ -0.0004248500000000, 0.0008797500000000, -0.0023704800000000 ] - [ -0.0002823800000000, 0.0003434900000000, 0.0009852900000000 ] - [ 0.0017552600000000, -0.0007869500000000, -0.0012341400000000 ] - [ 0.0006595800000000, 0.0010183000000000, 0.0001180300000000 ] - [ -0.0004454300000000, -0.0006803200000000, 0.0009690900000000 ] - [ -0.0013215500000000, -0.0036842400000000, 0.0054755000000000 ] - [ 0.0001805300000000, 0.0025866600000000, -0.0053438400000000 ] - [ 0.0005517700000000, 0.0013389800000000, -0.0005670300000000 ] - [ -0.0005325200000000, -0.0063856100000000, -0.0014006900000000 ] - [ 0.0010464900000000, 0.0020128500000000, -0.0014701300000000 ] - [ 0.0001883300000000, 0.0023079000000000, 0.0024147100000000 ] - [ 0.0002372100000000, -0.0032526700000000, 0.0010373400000000 ] - [ 0.0010056100000000, 0.0017661200000000, -0.0010964300000000 ] - [ -0.0001172300000000, 0.0020728000000000, 0.0001184000000000 ] - [ -0.0065266100000000, -0.0015157000000000, -0.0036281700000000 ] - [ 0.0010413800000000, 0.0016878400000000, -0.0000342200000000 ] - [ 0.0073308600000000, 0.0007577900000000, 0.0035943000000000 ]- atom: 1 displacement: [ -0.0026821762645891, 0.0000000000000000, 0.0096335834706341 ] forces: - [ 0.0294184900000000, -0.0012847600000000, -0.0607041800000000 ] - [ 0.0008670600000000, 0.0000773600000000, -0.0031869400000000 ] - [ 0.0008952100000000, 0.0001302600000000, -0.0031783000000000 ] - [ -0.0040227100000000, 0.0045734600000000, -0.0047490600000000 ] - [ 0.0001931800000000, 0.0003804000000000, -0.0013716800000000 ] - [ -0.0035464400000000, -0.0040516000000000, -0.0044140400000000 ] - [ -0.0001748600000000, -0.0002824800000000, 0.0009700300000000 ] - [ -0.0004090400000000, 0.0010247700000000, 0.0006065300000000 ] - [ -0.0003624300000000, -0.0001789300000000, 0.0005722800000000 ] - [ 0.0015833500000000, 0.0035553400000000, 0.0047204900000000 ] - [ -0.0000699900000000, 0.0000424900000000, 0.0006212700000000 ] - [ 0.0016421000000000, -0.0037729600000000, 0.0047394500000000 ] - [ -0.0015981600000000, -0.0003999400000000, 0.0048700100000000 ] - [ 0.0000526000000000, 0.0002437800000000, 0.0010449800000000 ] - [ -0.0000110100000000, -0.0000407200000000, 0.0008756000000000 ] - [ 0.0011077100000000, -0.0013020100000000, 0.0018522700000000 ] - [ 0.0006246700000000, -0.0001471300000000, 0.0003693300000000 ] - [ 0.0011105700000000, 0.0008907200000000, 0.0022299900000000 ] - [ -0.0003283600000000, -0.0005167100000000, 0.0006438000000000 ] - [ -0.0005118600000000, -0.0008069600000000, 0.0004071600000000 ] - [ -0.0004116400000000, 0.0005032700000000, 0.0004689900000000 ] - [ -0.0098638300000000, -0.0098148300000000, 0.0045391100000000 ] - [ -0.0005397800000000, -0.0000506300000000, 0.0001786400000000 ] - [ -0.0072405400000000, 0.0085568700000000, 0.0028977100000000 ] - [ -0.0041100400000000, 0.0006898500000000, -0.0045270300000000 ] - [ -0.0018534300000000, 0.0003612900000000, -0.0016934600000000 ] - [ -0.0017993500000000, 0.0000529000000000, -0.0011366500000000 ] - [ 0.0005380400000000, 0.0016360500000000, -0.0032057600000000 ] - [ 0.0000936200000000, 0.0007574800000000, -0.0010278700000000 ] - [ 0.0014789300000000, 0.0005671000000000, -0.0030756800000000 ] - [ -0.0079611100000000, 0.0048855500000000, 0.0134546000000000 ] - [ -0.0007055400000000, 0.0011620900000000, 0.0006202400000000 ] - [ -0.0002894500000000, -0.0000845700000000, -0.0000626500000000 ] - [ -0.0008921800000000, 0.0023479800000000, 0.0036539400000000 ] - [ 0.0006756700000000, 0.0001935600000000, 0.0004231000000000 ] - [ 0.0002860700000000, -0.0000759500000000, 0.0009265700000000 ] - [ 0.0004853200000000, 0.0005818900000000, 0.0023845000000000 ] - [ -0.0001746200000000, 0.0003061900000000, 0.0013723700000000 ] - [ -0.0001301600000000, 0.0004849000000000, 0.0015566700000000 ] - [ 0.0007044500000000, -0.0001562200000000, 0.0023884500000000 ] - [ 0.0002777600000000, -0.0004829900000000, 0.0007719000000000 ] - [ 0.0006914300000000, -0.0001593200000000, 0.0021505400000000 ] - [ 0.0080320600000000, 0.0009549600000000, 0.0163516900000000 ] - [ 0.0000009100000000, -0.0013829600000000, 0.0016935600000000 ] - [ 0.0004811300000000, -0.0002376300000000, 0.0008185500000000 ] - [ 0.0030348100000000, -0.0021055600000000, 0.0006466200000000 ] - [ 0.0008316100000000, 0.0003763700000000, -0.0008470600000000 ] - [ 0.0058860800000000, 0.0057687900000000, -0.0027936500000000 ] - [ 0.0007012200000000, -0.0040404000000000, 0.0064308800000000 ] - [ -0.0004907900000000, -0.0003492500000000, 0.0006448400000000 ] - [ 0.0008051900000000, 0.0041671900000000, 0.0083354900000000 ] - [ -0.0020948600000000, -0.0010339800000000, 0.0030181700000000 ] - [ -0.0000094200000000, -0.0000087800000000, 0.0001846100000000 ] - [ -0.0024799000000000, 0.0017740600000000, 0.0036082500000000 ] - [ -0.0003565000000000, -0.0006835400000000, 0.0015053900000000 ] - [ 0.0003101000000000, -0.0001335800000000, 0.0009296600000000 ] - [ 0.0000332200000000, -0.0008977500000000, 0.0023045900000000 ] - [ 0.0024680800000000, 0.0003090900000000, 0.0023589300000000 ] - [ 0.0004885900000000, -0.0008832800000000, 0.0009510700000000 ] - [ 0.0004610500000000, 0.0004103400000000, 0.0008733900000000 ] - [ -0.0132725200000000, -0.0020643300000000, 0.0113555000000000 ] - [ -0.0006483600000000, -0.0013239400000000, 0.0004391800000000 ] - [ -0.0007412400000000, 0.0009636400000000, 0.0006426400000000 ] - [ -0.0008568700000000, -0.0016417100000000, 0.0014352700000000 ] - [ 0.0006495400000000, -0.0000656800000000, 0.0006413100000000 ] - [ -0.0004993400000000, 0.0009691800000000, 0.0018007800000000 ] - [ 0.0049066700000000, -0.0036831500000000, -0.0044951000000000 ] - [ 0.0002047200000000, -0.0004221400000000, -0.0006113400000000 ] - [ 0.0000605300000000, 0.0004477400000000, -0.0007459400000000 ] - [ 0.0004826800000000, -0.0001854400000000, -0.0087670500000000 ] - [ 0.0004387600000000, -0.0007352400000000, 0.0000653700000000 ] - [ 0.0005136600000000, 0.0007763100000000, 0.0001004700000000 ] - [ -0.0010204000000000, -0.0005141000000000, -0.0020478600000000 ] - [ -0.0002874500000000, -0.0011078200000000, -0.0009956200000000 ] - [ -0.0003353000000000, 0.0002797000000000, -0.0011384900000000 ] - [ 0.0021017700000000, -0.0011409300000000, -0.0011556200000000 ] - [ 0.0006475600000000, -0.0003350900000000, -0.0003210300000000 ] - [ 0.0009442700000000, 0.0000871200000000, -0.0008194000000000 ] - [ -0.0003568400000000, -0.0003677900000000, -0.0027005500000000 ] - [ -0.0004508300000000, 0.0002063300000000, -0.0006427700000000 ] - [ -0.0000873300000000, 0.0004858500000000, -0.0014030800000000 ] - [ -0.0005246300000000, 0.0001512000000000, -0.0025983700000000 ] - [ -0.0003630000000000, -0.0000081200000000, -0.0010586600000000 ] - [ -0.0004372600000000, 0.0002342300000000, -0.0024535700000000 ] - [ 0.0005413300000000, -0.0005628700000000, -0.0012395200000000 ] - [ 0.0004232300000000, -0.0002049600000000, -0.0004617300000000 ] - [ 0.0005125000000000, -0.0004965800000000, -0.0007729700000000 ] - [ -0.0016251400000000, 0.0004435000000000, -0.0012958700000000 ] - [ -0.0011224400000000, 0.0003966700000000, -0.0007173800000000 ] - [ -0.0011819600000000, -0.0000927900000000, -0.0006937600000000 ] - [ -0.0016305500000000, 0.0007783200000000, -0.0082457900000000 ] - [ -0.0004895700000000, 0.0002021200000000, -0.0012841500000000 ] - [ -0.0005257700000000, -0.0006498900000000, -0.0008109700000000 ] - [ 0.0018145800000000, -0.0000169000000000, -0.0025049800000000 ] - [ 0.0006683500000000, -0.0002935100000000, -0.0007046200000000 ] - [ 0.0014169300000000, -0.0006502100000000, -0.0020827400000000 ] - [ -0.0053721300000000, -0.0039207000000000, -0.0013264200000000 ] - [ -0.0005580000000000, 0.0006087000000000, -0.0003835900000000 ] - [ -0.0007307900000000, -0.0004095700000000, -0.0001142100000000 ] - [ -0.0032507200000000, 0.0016730300000000, 0.0127290000000000 ] - [ -0.0005590100000000, 0.0015656200000000, 0.0002264000000000 ] - [ -0.0004099500000000, -0.0011539200000000, 0.0002787100000000 ] - [ 0.0055626000000000, -0.0007727100000000, 0.0024371200000000 ] - [ 0.0017920200000000, 0.0013499100000000, 0.0018002300000000 ] - [ 0.0016293800000000, -0.0008993200000000, 0.0013500400000000 ] - [ -0.0006589800000000, 0.0007594400000000, 0.0006531100000000 ] - [ 0.0005600300000000, 0.0001619600000000, 0.0004178200000000 ] - [ -0.0016969500000000, -0.0012221200000000, 0.0012280000000000 ]- atom: 1 displacement: [ 0.0026821762645891, 0.0000000000000000, -0.0096335834706341 ] forces: - [ -0.0281522100000000, 0.0014504300000000, 0.0604964600000000 ] - [ -0.0002645700000000, -0.0001600500000000, 0.0024217000000000 ] - [ -0.0002916200000000, -0.0001221600000000, 0.0024150900000000 ] - [ 0.0048935700000000, -0.0040961400000000, 0.0037973100000000 ] - [ 0.0006774300000000, 0.0000782700000000, 0.0004504200000000 ] - [ 0.0044102700000000, 0.0045022000000000, 0.0034733900000000 ] - [ -0.0007056000000000, 0.0007443100000000, -0.0000711400000000 ] - [ -0.0004656300000000, -0.0005661100000000, 0.0003000000000000 ] - [ -0.0005117500000000, 0.0006425900000000, 0.0003366000000000 ] - [ -0.0021506200000000, -0.0035584300000000, -0.0039497600000000 ] - [ -0.0005229000000000, -0.0000755300000000, 0.0001413700000000 ] - [ -0.0022097900000000, 0.0037137600000000, -0.0039635300000000 ] - [ 0.0021948100000000, 0.0004300600000000, -0.0056338200000000 ] - [ 0.0005424800000000, -0.0002049200000000, -0.0018133100000000 ] - [ 0.0006065300000000, 0.0000658200000000, -0.0016439700000000 ] - [ -0.0002468500000000, 0.0008526600000000, -0.0027723700000000 ] - [ 0.0002441300000000, -0.0003162300000000, -0.0012862800000000 ] - [ -0.0002479700000000, -0.0013626600000000, -0.0031577800000000 ] - [ -0.0005378800000000, 0.0000600300000000, 0.0002839100000000 ] - [ -0.0003525000000000, 0.0003450300000000, 0.0005173400000000 ] - [ -0.0004555400000000, -0.0009687000000000, 0.0004536700000000 ] - [ 0.0093414600000000, 0.0099380400000000, -0.0037435200000000 ] - [ -0.0000576200000000, 0.0000802000000000, 0.0005970600000000 ] - [ 0.0066953700000000, -0.0085935600000000, -0.0021085900000000 ] - [ 0.0026208800000000, -0.0009233800000000, 0.0050425900000000 ] - [ 0.0003717200000000, -0.0005942500000000, 0.0021938900000000 ] - [ 0.0003229500000000, -0.0002727100000000, 0.0016245100000000 ] - [ -0.0001653600000000, -0.0003750600000000, 0.0029193300000000 ] - [ 0.0003492000000000, 0.0005171700000000, 0.0007963900000000 ] - [ -0.0011047000000000, 0.0007196600000000, 0.0027816200000000 ] - [ 0.0073769900000000, -0.0036055400000000, -0.0131743700000000 ] - [ 0.0002547600000000, 0.0001129400000000, -0.0004030500000000 ] - [ -0.0001588600000000, 0.0013531300000000, 0.0002779600000000 ] - [ 0.0023493000000000, -0.0025556100000000, -0.0041283900000000 ] - [ 0.0007951400000000, -0.0004143400000000, -0.0009071200000000 ] - [ 0.0011784300000000, -0.0001468400000000, -0.0014146700000000 ] - [ -0.0019586900000000, -0.0003610800000000, -0.0019032600000000 ] - [ -0.0012996300000000, -0.0000858500000000, -0.0008913600000000 ] - [ -0.0013428900000000, -0.0002654100000000, -0.0010781500000000 ] - [ -0.0002514800000000, -0.0011199500000000, -0.0026107900000000 ] - [ 0.0001716400000000, -0.0007915700000000, -0.0009938800000000 ] - [ -0.0002370600000000, -0.0011185000000000, -0.0023734400000000 ] - [ -0.0085269800000000, -0.0022672000000000, -0.0163150000000000 ] - [ -0.0004560600000000, 0.0001065500000000, -0.0014611700000000 ] - [ -0.0009327100000000, -0.0010420500000000, -0.0005847100000000 ] - [ -0.0015453000000000, 0.0023138900000000, -0.0010570400000000 ] - [ 0.0006461100000000, -0.0001592200000000, 0.0003779900000000 ] - [ -0.0044256000000000, -0.0055772200000000, 0.0024048000000000 ] - [ -0.0016243500000000, 0.0034918200000000, -0.0064405700000000 ] - [ -0.0004058200000000, -0.0002238400000000, -0.0006840600000000 ] - [ -0.0017187200000000, -0.0047470200000000, -0.0083280700000000 ] - [ 0.0016918500000000, 0.0010261800000000, -0.0038821300000000 ] - [ -0.0003964400000000, -0.0000110200000000, -0.0010884300000000 ] - [ 0.0020653400000000, -0.0017972400000000, -0.0044893700000000 ] - [ 0.0009816700000000, 0.0007276000000000, -0.0010628900000000 ] - [ 0.0002894600000000, 0.0001631600000000, -0.0004846900000000 ] - [ 0.0005929900000000, 0.0009350000000000, -0.0018641500000000 ] - [ -0.0036862700000000, -0.0007225100000000, -0.0024431800000000 ] - [ -0.0017045000000000, 0.0004701400000000, -0.0010314700000000 ] - [ -0.0016818700000000, -0.0008246000000000, -0.0009522900000000 ] - [ 0.0112192300000000, 0.0022574800000000, -0.0108044700000000 ] - [ -0.0006222500000000, 0.0015997400000000, -0.0004060200000000 ] - [ -0.0005286100000000, -0.0006802000000000, -0.0006103800000000 ] - [ 0.0021279900000000, 0.0019159300000000, -0.0014095200000000 ] - [ 0.0006168500000000, 0.0003459400000000, -0.0006566700000000 ] - [ 0.0017688700000000, -0.0006916500000000, -0.0017732500000000 ] - [ -0.0054727200000000, 0.0037130200000000, 0.0040491900000000 ] - [ -0.0007988200000000, 0.0004520300000000, 0.0001683900000000 ] - [ -0.0006554800000000, -0.0004133200000000, 0.0003035900000000 ] - [ -0.0000426700000000, 0.0001590500000000, 0.0096053400000000 ] - [ -0.0000225000000000, 0.0007096700000000, 0.0008460700000000 ] - [ -0.0000978300000000, -0.0007926300000000, 0.0008095300000000 ] - [ 0.0019018900000000, -0.0000632400000000, 0.0020779900000000 ] - [ 0.0011727200000000, 0.0005285500000000, 0.0010259000000000 ] - [ 0.0012206500000000, -0.0008500900000000, 0.0011696300000000 ] - [ -0.0008655300000000, 0.0007198200000000, 0.0012363700000000 ] - [ 0.0005782500000000, -0.0000804700000000, 0.0004008200000000 ] - [ 0.0002868100000000, -0.0005047700000000, 0.0009032400000000 ] - [ -0.0005248900000000, 0.0009355800000000, 0.0026721700000000 ] - [ -0.0004353500000000, 0.0003699200000000, 0.0006161200000000 ] - [ -0.0007950800000000, 0.0000974000000000, 0.0013778800000000 ] - [ 0.0001048600000000, -0.0001338900000000, 0.0016897500000000 ] - [ -0.0000535500000000, 0.0000298700000000, 0.0001521800000000 ] - [ 0.0000195100000000, -0.0002077200000000, 0.0015439900000000 ] - [ 0.0000513200000000, 0.0005347500000000, 0.0016850600000000 ] - [ 0.0001713500000000, 0.0001758900000000, 0.0009063800000000 ] - [ 0.0000794000000000, 0.0004709100000000, 0.0012204000000000 ] - [ 0.0004025400000000, -0.0000284700000000, 0.0012224400000000 ] - [ -0.0000988700000000, 0.0000171600000000, 0.0006418900000000 ] - [ -0.0000408700000000, 0.0005125000000000, 0.0006184100000000 ] - [ 0.0003615000000000, -0.0010482200000000, 0.0083001600000000 ] - [ -0.0007745200000000, -0.0004812100000000, 0.0012977300000000 ] - [ -0.0007399500000000, 0.0003778500000000, 0.0008264100000000 ] - [ -0.0005570300000000, -0.0002638600000000, 0.0024855500000000 ] - [ 0.0005976200000000, 0.0000157100000000, 0.0006804900000000 ] - [ -0.0001574700000000, 0.0003715500000000, 0.0020613500000000 ] - [ 0.0048424100000000, 0.0039389200000000, 0.0008769300000000 ] - [ -0.0000287400000000, -0.0006294800000000, -0.0000865800000000 ] - [ 0.0001399000000000, 0.0003841100000000, -0.0003393200000000 ] - [ 0.0038806700000000, -0.0018101500000000, -0.0129140900000000 ] - [ 0.0009801500000000, -0.0015515500000000, 0.0006693000000000 ] - [ 0.0008279100000000, 0.0011809200000000, 0.0006192300000000 ] - [ -0.0046873600000000, 0.0013523500000000, -0.0024418900000000 ] - [ -0.0009059300000000, -0.0007789500000000, -0.0017866000000000 ] - [ -0.0007431000000000, 0.0014810800000000, -0.0013298300000000 ] - [ 0.0018552300000000, -0.0003507500000000, -0.0005961300000000 ] - [ 0.0006587900000000, 0.0002556900000000, -0.0003443800000000 ] - [ 0.0029145600000000, 0.0016431000000000, -0.0011723700000000 ]- atom: 4 displacement: [ 0.0099999945830575, 0.0000000000000000, 0.0000104085936198 ] forces: - [ 0.0100212500000000, -0.0066106600000000, -0.0023279200000000 ] - [ 0.0089267800000000, 0.0058055100000000, -0.0021313700000000 ] - [ 0.0008937400000000, -0.0000033600000000, -0.0004690800000000 ] - [ -0.0535032800000000, -0.0015966900000000, -0.0073235800000000 ] - [ -0.0040465800000000, -0.0002622900000000, -0.0021147900000000 ] - [ -0.0040468600000000, 0.0007901100000000, -0.0019457300000000 ] - [ 0.0006335200000000, 0.0022214600000000, -0.0030703800000000 ] - [ 0.0006339300000000, -0.0022979500000000, -0.0036145600000000 ] - [ -0.0006083800000000, 0.0004441800000000, 0.0000038000000000 ] - [ 0.0025346400000000, -0.0001775800000000, 0.0014578700000000 ] - [ 0.0008056500000000, 0.0006252800000000, 0.0007704800000000 ] - [ 0.0008253500000000, -0.0005383400000000, 0.0007276800000000 ] - [ 0.0004357200000000, -0.0001393600000000, 0.0003592400000000 ] - [ 0.0005007200000000, -0.0000312300000000, 0.0003768900000000 ] - [ 0.0004576200000000, 0.0001522300000000, -0.0001421300000000 ] - [ -0.0001977100000000, -0.0004928700000000, -0.0017870900000000 ] - [ -0.0000296100000000, -0.0000654100000000, -0.0006568700000000 ] - [ 0.0000626800000000, -0.0002236200000000, -0.0007365600000000 ] - [ -0.0023833100000000, 0.0004507200000000, 0.0046561800000000 ] - [ -0.0024911300000000, -0.0012419700000000, 0.0043354000000000 ] - [ -0.0007820100000000, -0.0001946500000000, 0.0006608600000000 ] - [ 0.0036400100000000, 0.0000458700000000, 0.0015806700000000 ] - [ 0.0012325500000000, -0.0006093800000000, 0.0007252800000000 ] - [ 0.0010753700000000, 0.0006383200000000, 0.0007872700000000 ] - [ 0.0095945700000000, 0.0053480600000000, 0.0018200700000000 ] - [ 0.0091293500000000, -0.0070514200000000, 0.0070158500000000 ] - [ -0.0008933300000000, -0.0003246300000000, 0.0003645200000000 ] - [ 0.0100053300000000, 0.0052354400000000, -0.0008623100000000 ] - [ 0.0013861100000000, 0.0004224200000000, 0.0003937000000000 ] - [ 0.0038274000000000, 0.0025123600000000, -0.0002568300000000 ] - [ -0.0007105300000000, -0.0010419300000000, 0.0112666000000000 ] - [ -0.0014433500000000, 0.0051316700000000, 0.0092361700000000 ] - [ -0.0003545100000000, 0.0005621100000000, 0.0000274400000000 ] - [ -0.0037291600000000, 0.0019098300000000, 0.0008658000000000 ] - [ -0.0005769300000000, 0.0008927000000000, 0.0008471300000000 ] - [ -0.0001901600000000, -0.0000881500000000, -0.0002045000000000 ] - [ -0.0006762900000000, 0.0002259400000000, 0.0004914600000000 ] - [ -0.0006817600000000, 0.0001109800000000, 0.0004749200000000 ] - [ -0.0007526700000000, 0.0002107000000000, 0.0004981600000000 ] - [ 0.0007182000000000, -0.0005144400000000, 0.0010979900000000 ] - [ 0.0007104000000000, -0.0007058800000000, 0.0005249600000000 ] - [ 0.0004069100000000, -0.0004959700000000, 0.0006243000000000 ] - [ -0.0003519100000000, -0.0009963800000000, -0.0004713900000000 ] - [ 0.0014344700000000, 0.0006297200000000, -0.0009999600000000 ] - [ 0.0000702200000000, -0.0005468400000000, 0.0002606900000000 ] - [ -0.0062215200000000, 0.0017218500000000, -0.0172844500000000 ] - [ -0.0005322900000000, 0.0002790800000000, -0.0012148800000000 ] - [ -0.0010174100000000, -0.0005265400000000, -0.0010802600000000 ] - [ 0.0080500100000000, -0.0006420900000000, 0.0019156500000000 ] - [ 0.0003905500000000, -0.0015618200000000, 0.0007925000000000 ] - [ 0.0003342900000000, 0.0010253200000000, 0.0009648000000000 ] - [ -0.0066177500000000, -0.0012197600000000, -0.0023129000000000 ] - [ -0.0017389900000000, -0.0005893100000000, -0.0007495200000000 ] - [ -0.0029830800000000, 0.0004278300000000, -0.0010454400000000 ] - [ -0.0090775600000000, 0.0011781800000000, 0.0018496500000000 ] - [ -0.0002175600000000, 0.0003004100000000, 0.0002719700000000 ] - [ -0.0037548900000000, -0.0030035900000000, 0.0024332500000000 ] - [ 0.0057686800000000, 0.0042940800000000, 0.0015490600000000 ] - [ 0.0058772200000000, -0.0041475000000000, 0.0011424400000000 ] - [ -0.0000661200000000, -0.0003579800000000, 0.0000746900000000 ] - [ 0.0041958200000000, 0.0002881800000000, -0.0017839800000000 ] - [ 0.0046876900000000, 0.0009770600000000, -0.0005529400000000 ] - [ -0.0001635200000000, 0.0000266900000000, 0.0003273800000000 ] - [ -0.0025211200000000, -0.0008908700000000, 0.0022087400000000 ] - [ -0.0001337200000000, 0.0007005200000000, 0.0000256600000000 ] - [ -0.0004574400000000, -0.0006825100000000, 0.0007429900000000 ] - [ 0.0048753100000000, -0.0019172900000000, -0.0027648300000000 ] - [ 0.0033332400000000, -0.0019572600000000, -0.0028403900000000 ] - [ 0.0001021900000000, 0.0000859700000000, -0.0003104200000000 ] - [ -0.0010801400000000, 0.0001116800000000, -0.0028709000000000 ] - [ -0.0016179100000000, -0.0008208400000000, -0.0033583600000000 ] - [ 0.0002406600000000, -0.0000612700000000, 0.0004769300000000 ] - [ -0.0003077900000000, -0.0002696900000000, 0.0000342900000000 ] - [ -0.0003247800000000, -0.0003923700000000, 0.0000341500000000 ] - [ 0.0001820100000000, -0.0003751200000000, -0.0001410800000000 ] - [ 0.0030355500000000, -0.0012910500000000, 0.0026478700000000 ] - [ 0.0020097600000000, -0.0002749900000000, 0.0001148800000000 ] - [ 0.0013911400000000, -0.0006914900000000, 0.0004152200000000 ] - [ 0.0007763100000000, 0.0001447400000000, -0.0002230000000000 ] - [ -0.0001530000000000, -0.0001221500000000, -0.0004413300000000 ] - [ -0.0000291400000000, 0.0005034900000000, 0.0000315000000000 ] - [ -0.0008630100000000, 0.0000726500000000, -0.0012863500000000 ] - [ -0.0006960000000000, -0.0000590900000000, -0.0009423900000000 ] - [ -0.0005334000000000, 0.0000676700000000, -0.0008884100000000 ] - [ 0.0003073700000000, 0.0001630400000000, -0.0002894400000000 ] - [ 0.0001873200000000, 0.0002499900000000, -0.0001687600000000 ] - [ 0.0003843300000000, -0.0001261700000000, -0.0000552200000000 ] - [ -0.0005314600000000, 0.0001815600000000, 0.0004000100000000 ] - [ -0.0005532000000000, 0.0002236200000000, 0.0004969600000000 ] - [ -0.0005295400000000, 0.0001403500000000, 0.0000004300000000 ] - [ -0.0004461100000000, -0.0001062700000000, 0.0003835100000000 ] - [ -0.0007943300000000, -0.0006289400000000, 0.0009506000000000 ] - [ -0.0006447300000000, -0.0001771800000000, -0.0000674100000000 ] - [ 0.0004687700000000, -0.0003303300000000, -0.0012150200000000 ] - [ 0.0005314900000000, 0.0000369000000000, -0.0005296000000000 ] - [ 0.0004978300000000, -0.0005495200000000, -0.0006134400000000 ] - [ 0.0000440000000000, 0.0004362700000000, 0.0000008200000000 ] - [ -0.0001461100000000, -0.0015064200000000, 0.0037880500000000 ] - [ -0.0001788400000000, -0.0001285400000000, -0.0000096500000000 ] - [ -0.0009389800000000, 0.0006257200000000, 0.0014967800000000 ] - [ -0.0015610000000000, -0.0003486400000000, 0.0013051900000000 ] - [ -0.0003427400000000, 0.0000128800000000, 0.0004461700000000 ] - [ -0.0036605500000000, -0.0005438600000000, -0.0030900000000000 ] - [ -0.0032622400000000, 0.0019303300000000, -0.0042112200000000 ] - [ 0.0003646100000000, 0.0002700500000000, -0.0000551000000000 ] - [ 0.0109528700000000, 0.0011743400000000, 0.0016706200000000 ] - [ 0.0019752100000000, 0.0005948100000000, 0.0001933900000000 ] - [ 0.0022207400000000, -0.0000594300000000, 0.0000742100000000 ]- atom: 4 displacement: [ -0.0099999945830575, 0.0000000000000000, -0.0000104085936198 ] forces: - [ -0.0093652100000000, 0.0065017600000000, 0.0015393900000000 ] - [ -0.0082840200000000, -0.0057679900000000, 0.0013448000000000 ] - [ -0.0003036400000000, -0.0000280100000000, -0.0002977200000000 ] - [ 0.0539003900000000, 0.0019987400000000, 0.0068787700000000 ] - [ 0.0049154800000000, 0.0006920300000000, 0.0011998400000000 ] - [ 0.0049155500000000, -0.0002900400000000, 0.0010313600000000 ] - [ -0.0014881200000000, -0.0017703900000000, 0.0040072600000000 ] - [ -0.0014887800000000, 0.0027678600000000, 0.0045563900000000 ] - [ -0.0002570100000000, 0.0000181300000000, 0.0009163700000000 ] - [ -0.0031355400000000, 0.0001429500000000, -0.0006732700000000 ] - [ -0.0014042200000000, -0.0006549500000000, -0.0000003200000000 ] - [ -0.0014252700000000, 0.0005066600000000, 0.0000414600000000 ] - [ 0.0001546900000000, 0.0001737200000000, -0.0011346800000000 ] - [ 0.0000895400000000, 0.0000601100000000, -0.0011482900000000 ] - [ 0.0001362600000000, -0.0001197100000000, -0.0006279900000000 ] - [ 0.0010685300000000, 0.0000306900000000, 0.0008661300000000 ] - [ 0.0008990500000000, -0.0003961200000000, -0.0002618700000000 ] - [ 0.0008067900000000, -0.0002372900000000, -0.0001825700000000 ] - [ 0.0015348400000000, -0.0009054200000000, -0.0037253700000000 ] - [ 0.0016440200000000, 0.0007730900000000, -0.0034090800000000 ] - [ -0.0000852500000000, -0.0002657500000000, 0.0002582400000000 ] - [ -0.0042420300000000, -0.0000179800000000, -0.0008320200000000 ] - [ -0.0018271400000000, 0.0006474600000000, 0.0000386700000000 ] - [ -0.0016683700000000, -0.0006097600000000, -0.0000224200000000 ] - [ -0.0110482300000000, -0.0056077900000000, -0.0013531700000000 ] - [ -0.0106323200000000, 0.0069673200000000, -0.0065965100000000 ] - [ -0.0005746700000000, 0.0001049800000000, 0.0001172100000000 ] - [ -0.0096003300000000, -0.0039826100000000, 0.0006604700000000 ] - [ -0.0009289900000000, 0.0008571600000000, -0.0006169900000000 ] - [ -0.0033738900000000, -0.0012361400000000, 0.0000387900000000 ] - [ 0.0001839500000000, 0.0023117500000000, -0.0110104000000000 ] - [ 0.0009768000000000, -0.0038389800000000, -0.0090113200000000 ] - [ -0.0000990400000000, 0.0007157800000000, 0.0001970000000000 ] - [ 0.0052296400000000, -0.0021533700000000, -0.0014039000000000 ] - [ 0.0020586400000000, -0.0011202800000000, -0.0013373600000000 ] - [ 0.0016671100000000, -0.0001316200000000, -0.0002802600000000 ] - [ -0.0007959000000000, -0.0000043000000000, -0.0000062400000000 ] - [ -0.0007908700000000, 0.0001110400000000, 0.0000106800000000 ] - [ -0.0007220400000000, 0.0000107200000000, -0.0000153100000000 ] - [ -0.0002656300000000, -0.0007636100000000, -0.0013266400000000 ] - [ -0.0002601200000000, -0.0005701000000000, -0.0007520200000000 ] - [ 0.0000433700000000, -0.0007803100000000, -0.0008506100000000 ] - [ -0.0001070600000000, -0.0002798800000000, 0.0006880700000000 ] - [ -0.0018939800000000, -0.0019081600000000, 0.0012187000000000 ] - [ -0.0005229900000000, -0.0007293900000000, -0.0000376400000000 ] - [ 0.0076293000000000, -0.0015102400000000, 0.0167112500000000 ] - [ 0.0020009200000000, -0.0000589500000000, 0.0007287200000000 ] - [ 0.0024840100000000, 0.0007483500000000, 0.0005948100000000 ] - [ -0.0084462400000000, 0.0000916000000000, -0.0022721800000000 ] - [ -0.0012688700000000, 0.0009786400000000, -0.0008146900000000 ] - [ -0.0012107300000000, -0.0015972300000000, -0.0009866200000000 ] - [ 0.0062043400000000, 0.0012021400000000, 0.0014119000000000 ] - [ 0.0013175900000000, 0.0005589600000000, -0.0001616300000000 ] - [ 0.0025572000000000, -0.0004425300000000, 0.0001321400000000 ] - [ 0.0096897700000000, -0.0011698100000000, -0.0014170300000000 ] - [ 0.0008095200000000, -0.0002743100000000, 0.0001786700000000 ] - [ 0.0043432600000000, 0.0030367400000000, -0.0019791400000000 ] - [ -0.0071541700000000, -0.0050280500000000, -0.0017451400000000 ] - [ -0.0072564500000000, 0.0039586100000000, -0.0013000100000000 ] - [ -0.0011613100000000, -0.0000596600000000, -0.0001516500000000 ] - [ -0.0053498100000000, -0.0001635300000000, 0.0018658200000000 ] - [ -0.0058175700000000, -0.0004927100000000, 0.0006584500000000 ] - [ -0.0011005300000000, 0.0002502300000000, -0.0003092700000000 ] - [ 0.0038008900000000, 0.0011767700000000, -0.0022536900000000 ] - [ 0.0014006700000000, -0.0004269500000000, -0.0000474800000000 ] - [ 0.0017242500000000, 0.0009609200000000, -0.0007662000000000 ] - [ -0.0054534900000000, 0.0019451400000000, 0.0023138200000000 ] - [ -0.0039268000000000, 0.0019881600000000, 0.0023952100000000 ] - [ -0.0006998700000000, -0.0000593700000000, -0.0001364200000000 ] - [ 0.0015279300000000, -0.0001327100000000, 0.0037892500000000 ] - [ 0.0020443000000000, 0.0007901200000000, 0.0042691000000000 ] - [ 0.0001795800000000, 0.0000377200000000, 0.0004330400000000 ] - [ 0.0011925600000000, -0.0003050300000000, -0.0000124500000000 ] - [ 0.0012098300000000, -0.0001868700000000, -0.0000130400000000 ] - [ 0.0007038600000000, -0.0002026700000000, 0.0001659700000000 ] - [ -0.0018421800000000, 0.0008804000000000, -0.0025636500000000 ] - [ -0.0007952000000000, -0.0001405300000000, -0.0000386600000000 ] - [ -0.0001739700000000, 0.0002748200000000, -0.0003388000000000 ] - [ -0.0016578900000000, 0.0004420500000000, 0.0002197300000000 ] - [ -0.0007327800000000, 0.0007008200000000, 0.0004193700000000 ] - [ -0.0008570500000000, 0.0000717600000000, -0.0000555700000000 ] - [ 0.0004466700000000, -0.0000484400000000, 0.0003762600000000 ] - [ 0.0002791300000000, 0.0000821900000000, 0.0000340100000000 ] - [ 0.0001161300000000, -0.0000452400000000, -0.0000202600000000 ] - [ 0.0002880900000000, -0.0001915800000000, 0.0007362900000000 ] - [ 0.0004093500000000, -0.0002792200000000, 0.0006155400000000 ] - [ 0.0002136200000000, 0.0000970000000000, 0.0005035700000000 ] - [ -0.0006928600000000, 0.0002330400000000, -0.0004779600000000 ] - [ -0.0006692300000000, 0.0001931600000000, -0.0005761800000000 ] - [ -0.0006921700000000, 0.0002749100000000, -0.0000765900000000 ] - [ -0.0008194400000000, -0.0001732600000000, -0.0003579300000000 ] - [ -0.0004708000000000, 0.0003521600000000, -0.0009282200000000 ] - [ -0.0006219800000000, -0.0001006300000000, 0.0000876700000000 ] - [ 0.0007927700000000, 0.0000535200000000, 0.0012016300000000 ] - [ 0.0007332300000000, -0.0003144000000000, 0.0005129000000000 ] - [ 0.0007671500000000, 0.0002706000000000, 0.0005960700000000 ] - [ -0.0006370600000000, -0.0004639900000000, -0.0004485700000000 ] - [ -0.0004409400000000, 0.0014893900000000, -0.0042338700000000 ] - [ -0.0004166300000000, 0.0001000600000000, -0.0004373900000000 ] - [ 0.0013599300000000, -0.0005998200000000, -0.0005776200000000 ] - [ 0.0019844200000000, 0.0003721500000000, -0.0003858900000000 ] - [ 0.0007638400000000, 0.0000094100000000, 0.0004648800000000 ] - [ 0.0045291000000000, 0.0011396200000000, 0.0031126800000000 ] - [ 0.0041438000000000, -0.0013766800000000, 0.0042513800000000 ] - [ 0.0005173100000000, 0.0003066800000000, 0.0000800500000000 ] - [ -0.0096872500000000, -0.0007409800000000, -0.0015525900000000 ] - [ -0.0007506900000000, -0.0001766500000000, -0.0001188400000000 ] - [ -0.0009943500000000, 0.0004722000000000, -0.0000005900000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0058882400000000, -0.0014328300000000, 0.0023868600000000 ] - [ 0.0061189700000000, 0.0002395900000000, -0.0032134300000000 ] - [ 0.0002942400000000, 0.0033204500000000, -0.0002299200000000 ] - [ -0.0011612200000000, -0.0731377200000000, 0.0048948900000000 ] - [ 0.0009784100000000, 0.0145123300000000, -0.0009956100000000 ] - [ -0.0000390100000000, 0.0143841400000000, -0.0004478700000000 ] - [ 0.0021015600000000, -0.0005488100000000, -0.0025196400000000 ] - [ -0.0024348900000000, -0.0005682700000000, 0.0034856900000000 ] - [ -0.0006494800000000, 0.0026508000000000, 0.0004198400000000 ] - [ -0.0005216400000000, -0.0033762400000000, 0.0008540800000000 ] - [ 0.0005854300000000, 0.0017686600000000, 0.0010570800000000 ] - [ -0.0009795300000000, 0.0015123800000000, -0.0006308200000000 ] - [ 0.0002621900000000, -0.0002065800000000, -0.0015642800000000 ] - [ 0.0000505900000000, -0.0013947300000000, 0.0006685100000000 ] - [ 0.0004314200000000, 0.0016792400000000, -0.0004335900000000 ] - [ 0.0006972000000000, -0.0016570500000000, -0.0010094000000000 ] - [ 0.0002691900000000, 0.0003856600000000, -0.0002982500000000 ] - [ 0.0004277000000000, 0.0005865000000000, -0.0004108400000000 ] - [ 0.0002412300000000, -0.0011485500000000, 0.0074312000000000 ] - [ -0.0014314600000000, -0.0002831400000000, -0.0062105000000000 ] - [ -0.0004007900000000, 0.0025353000000000, 0.0004552600000000 ] - [ -0.0000643000000000, -0.0039500800000000, 0.0001519600000000 ] - [ -0.0007810500000000, 0.0018440000000000, -0.0003496500000000 ] - [ 0.0002422300000000, 0.0021071600000000, 0.0012968200000000 ] - [ 0.0140658700000000, 0.0054297900000000, 0.0027262500000000 ] - [ -0.0170125600000000, -0.0022805600000000, -0.0020134400000000 ] - [ -0.0001406800000000, 0.0010894800000000, -0.0008488000000000 ] - [ -0.0032024400000000, -0.0025440600000000, 0.0016272700000000 ] - [ 0.0003729600000000, 0.0011812900000000, 0.0001527100000000 ] - [ 0.0032638700000000, 0.0025684700000000, -0.0016358200000000 ] - [ -0.0045809800000000, 0.0007541300000000, -0.0144054800000000 ] - [ 0.0024477500000000, 0.0050684000000000, 0.0129269400000000 ] - [ -0.0014455100000000, 0.0019689100000000, 0.0007352800000000 ] - [ 0.0037239800000000, -0.0048894700000000, -0.0051579800000000 ] - [ -0.0011518000000000, 0.0024926000000000, 0.0040002000000000 ] - [ 0.0004224900000000, 0.0004335800000000, -0.0007825900000000 ] - [ -0.0006147100000000, -0.0001184600000000, -0.0000498900000000 ] - [ -0.0004556700000000, -0.0000674400000000, 0.0001273600000000 ] - [ -0.0010905400000000, 0.0004893500000000, 0.0006103300000000 ] - [ 0.0008667000000000, -0.0011635000000000, -0.0006296600000000 ] - [ -0.0000423500000000, -0.0005594000000000, -0.0003969000000000 ] - [ -0.0001926000000000, -0.0001924300000000, 0.0006001100000000 ] - [ -0.0006983500000000, -0.0011817600000000, 0.0007681900000000 ] - [ -0.0005236900000000, -0.0008112800000000, -0.0004825900000000 ] - [ 0.0007327500000000, 0.0001507900000000, -0.0001982700000000 ] - [ 0.0014662300000000, -0.0023156000000000, -0.0026707200000000 ] - [ 0.0018279800000000, 0.0014464700000000, -0.0019899300000000 ] - [ 0.0001239000000000, -0.0001176800000000, 0.0014127800000000 ] - [ -0.0011072200000000, 0.0067850300000000, 0.0004918700000000 ] - [ -0.0014279600000000, -0.0022503100000000, 0.0011276000000000 ] - [ 0.0007129800000000, -0.0018653200000000, -0.0013654400000000 ] - [ 0.0010919300000000, 0.0028452400000000, 0.0001152800000000 ] - [ -0.0003425000000000, -0.0012669100000000, -0.0006673500000000 ] - [ -0.0013378400000000, -0.0014794800000000, -0.0007876300000000 ] - [ 0.0066553000000000, 0.0049607500000000, -0.0030279500000000 ] - [ 0.0000833100000000, -0.0014610000000000, 0.0006606500000000 ] - [ -0.0051892500000000, -0.0034668500000000, 0.0032564300000000 ] - [ 0.0027965300000000, 0.0108482600000000, 0.0021169300000000 ] - [ -0.0021360300000000, 0.0115370800000000, -0.0017528200000000 ] - [ -0.0009234900000000, -0.0040456800000000, -0.0001039500000000 ] - [ 0.0007838800000000, 0.0040609300000000, 0.0024108200000000 ] - [ 0.0005788900000000, 0.0055725300000000, -0.0011655700000000 ] - [ -0.0007473800000000, -0.0033223000000000, -0.0003214800000000 ] - [ 0.0011705800000000, 0.0023811700000000, -0.0016954500000000 ] - [ 0.0006193900000000, -0.0005234600000000, -0.0003005600000000 ] - [ 0.0000441700000000, -0.0012512700000000, 0.0016440800000000 ] - [ -0.0034372900000000, 0.0068374100000000, 0.0010982100000000 ] - [ 0.0019799300000000, -0.0037282300000000, -0.0055784900000000 ] - [ 0.0003637200000000, -0.0015099300000000, 0.0002024300000000 ] - [ 0.0040649800000000, 0.0002315600000000, 0.0062830600000000 ] - [ -0.0035235000000000, 0.0003144800000000, -0.0057844800000000 ] - [ 0.0004943700000000, -0.0011334400000000, 0.0005764900000000 ] - [ 0.0001748000000000, 0.0003216000000000, 0.0002945100000000 ] - [ 0.0006570300000000, 0.0001642000000000, -0.0001975000000000 ] - [ 0.0004473800000000, -0.0013336100000000, -0.0000431800000000 ] - [ -0.0014842700000000, 0.0031132700000000, 0.0005566000000000 ] - [ 0.0023278600000000, -0.0017268300000000, -0.0009490800000000 ] - [ 0.0004782100000000, -0.0012164800000000, 0.0007148600000000 ] - [ -0.0000786600000000, 0.0023533800000000, 0.0024378000000000 ] - [ -0.0008495800000000, -0.0007970300000000, -0.0022482100000000 ] - [ -0.0002320800000000, -0.0003120300000000, 0.0005697400000000 ] - [ -0.0002815100000000, 0.0008131300000000, -0.0004335600000000 ] - [ 0.0000343800000000, -0.0002665300000000, -0.0004290300000000 ] - [ -0.0002976200000000, -0.0005103800000000, -0.0004580700000000 ] - [ -0.0001990200000000, 0.0008763600000000, 0.0001255200000000 ] - [ 0.0003545700000000, -0.0002599800000000, 0.0008074500000000 ] - [ 0.0007377600000000, -0.0006285900000000, -0.0002113400000000 ] - [ -0.0006244300000000, 0.0004509300000000, 0.0003483200000000 ] - [ -0.0009093400000000, 0.0007464500000000, -0.0003424400000000 ] - [ -0.0003415700000000, -0.0005565400000000, -0.0000409600000000 ] - [ -0.0008344700000000, 0.0003766700000000, -0.0004907900000000 ] - [ -0.0003537400000000, 0.0001132900000000, 0.0004587100000000 ] - [ -0.0007835700000000, -0.0009480700000000, 0.0003295700000000 ] - [ 0.0006864400000000, 0.0015843200000000, 0.0003644700000000 ] - [ 0.0006136200000000, -0.0009296500000000, 0.0003549200000000 ] - [ 0.0006348400000000, -0.0010732500000000, -0.0006846300000000 ] - [ 0.0004191000000000, 0.0005388400000000, -0.0011825000000000 ] - [ 0.0000485900000000, 0.0005267300000000, -0.0004736700000000 ] - [ -0.0013993000000000, -0.0013568700000000, 0.0010168200000000 ] - [ 0.0004121000000000, 0.0006126100000000, -0.0003728600000000 ] - [ 0.0001640500000000, 0.0007282100000000, 0.0015969000000000 ] - [ -0.0001070300000000, -0.0012739300000000, 0.0002638000000000 ] - [ -0.0060145900000000, 0.0006508300000000, -0.0048634700000000 ] - [ 0.0062939200000000, 0.0006212000000000, 0.0042608100000000 ] - [ 0.0005025600000000, -0.0009614400000000, 0.0003480400000000 ] - [ 0.0010229400000000, 0.0070050600000000, 0.0019606900000000 ] - [ 0.0000016300000000, -0.0017336400000000, 0.0015931100000000 ] - [ 0.0010001200000000, -0.0014363400000000, -0.0016277800000000 ]- atom: 4 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0064877000000000, 0.0014506900000000, -0.0031670900000000 ] - [ -0.0055101400000000, -0.0003126400000000, 0.0024275100000000 ] - [ 0.0003079600000000, -0.0033524700000000, -0.0005401700000000 ] - [ 0.0024453800000000, 0.0736020000000000, -0.0057662500000000 ] - [ -0.0001031400000000, -0.0139196900000000, 0.0000729700000000 ] - [ 0.0009153100000000, -0.0140478600000000, -0.0004713300000000 ] - [ -0.0029705000000000, 0.0010295900000000, 0.0034499800000000 ] - [ 0.0015632100000000, 0.0010100900000000, -0.0025612500000000 ] - [ -0.0002234400000000, -0.0021884900000000, 0.0005032400000000 ] - [ -0.0000771300000000, 0.0033414300000000, -0.0000877200000000 ] - [ -0.0011782000000000, -0.0018041900000000, -0.0002863000000000 ] - [ 0.0003837500000000, -0.0015375300000000, 0.0014007400000000 ] - [ 0.0003298600000000, 0.0002466500000000, 0.0007930800000000 ] - [ 0.0005411800000000, 0.0014169800000000, -0.0014320000000000 ] - [ 0.0001646400000000, -0.0016467900000000, -0.0003327300000000 ] - [ 0.0001724600000000, 0.0011978700000000, 0.0001001200000000 ] - [ 0.0006001200000000, -0.0008551000000000, -0.0006173900000000 ] - [ 0.0004415200000000, -0.0010420300000000, -0.0005065500000000 ] - [ -0.0011003700000000, 0.0007284000000000, -0.0065315200000000 ] - [ 0.0005700500000000, -0.0002152600000000, 0.0071063200000000 ] - [ -0.0004718800000000, -0.0029970000000000, 0.0004536900000000 ] - [ -0.0005407500000000, 0.0039858800000000, 0.0006183500000000 ] - [ 0.0001833200000000, -0.0018206500000000, 0.0011149700000000 ] - [ -0.0008402400000000, -0.0020710500000000, -0.0005320500000000 ] - [ -0.0156178800000000, -0.0057036800000000, -0.0022866800000000 ] - [ 0.0154491800000000, 0.0020532900000000, 0.0024875900000000 ] - [ -0.0013528400000000, -0.0013149200000000, 0.0013266700000000 ] - [ 0.0036553900000000, 0.0038214400000000, -0.0018568500000000 ] - [ 0.0000679800000000, 0.0000889800000000, -0.0003754800000000 ] - [ -0.0028295900000000, -0.0012990000000000, 0.0014154200000000 ] - [ 0.0041288900000000, 0.0005473200000000, 0.0147014000000000 ] - [ -0.0028384100000000, -0.0037679200000000, -0.0126680200000000 ] - [ 0.0010001200000000, -0.0006901400000000, -0.0004940100000000 ] - [ -0.0022436600000000, 0.0046580600000000, 0.0046391500000000 ] - [ 0.0026173300000000, -0.0027037500000000, -0.0044596100000000 ] - [ 0.0010512900000000, -0.0006474000000000, 0.0003128700000000 ] - [ -0.0008587300000000, 0.0003409200000000, 0.0005347500000000 ] - [ -0.0010149000000000, 0.0002860100000000, 0.0003534100000000 ] - [ -0.0003843100000000, -0.0002684500000000, -0.0001290000000000 ] - [ -0.0004171000000000, -0.0001108000000000, 0.0004073300000000 ] - [ 0.0004928700000000, -0.0007173400000000, 0.0001698600000000 ] - [ 0.0006400200000000, -0.0010821600000000, -0.0008261400000000 ] - [ 0.0002537200000000, -0.0000850300000000, -0.0005441900000000 ] - [ 0.0000483900000000, -0.0004823900000000, 0.0007203500000000 ] - [ -0.0011791700000000, -0.0014244500000000, 0.0004199900000000 ] - [ -0.0000339900000000, 0.0024821500000000, 0.0022876500000000 ] - [ -0.0003481200000000, -0.0012225800000000, 0.0015008100000000 ] - [ 0.0013602200000000, 0.0003482600000000, -0.0019114200000000 ] - [ 0.0002705700000000, -0.0073506400000000, -0.0005473100000000 ] - [ 0.0005319800000000, 0.0016726900000000, -0.0011440200000000 ] - [ -0.0016090700000000, 0.0012869500000000, 0.0013518200000000 ] - [ -0.0015037000000000, -0.0028691900000000, -0.0010219800000000 ] - [ -0.0000702600000000, 0.0012513000000000, -0.0002392400000000 ] - [ 0.0009284900000000, 0.0014530400000000, -0.0001205100000000 ] - [ -0.0060462600000000, -0.0048943200000000, 0.0034597000000000 ] - [ 0.0005234300000000, 0.0014919700000000, -0.0002157800000000 ] - [ 0.0058085200000000, 0.0035099700000000, -0.0028135900000000 ] - [ -0.0045031200000000, -0.0118919500000000, -0.0024466200000000 ] - [ 0.0005030200000000, -0.0114004000000000, 0.0014785100000000 ] - [ -0.0002769900000000, 0.0036336100000000, 0.0000350500000000 ] - [ -0.0018574200000000, -0.0041095600000000, -0.0022432300000000 ] - [ -0.0015639000000000, -0.0048936900000000, 0.0013809500000000 ] - [ -0.0005299800000000, 0.0035956000000000, 0.0003272800000000 ] - [ 0.0000952100000000, -0.0021051900000000, 0.0016815100000000 ] - [ 0.0006490000000000, 0.0008049600000000, 0.0002794500000000 ] - [ 0.0012259900000000, 0.0015277600000000, -0.0016674800000000 ] - [ 0.0028708400000000, -0.0068510700000000, -0.0014590600000000 ] - [ -0.0025780100000000, 0.0037421200000000, 0.0050991900000000 ] - [ -0.0009581900000000, 0.0015365600000000, -0.0006625100000000 ] - [ -0.0036380200000000, -0.0002542000000000, -0.0053802900000000 ] - [ 0.0039264000000000, -0.0003413000000000, 0.0066871700000000 ] - [ -0.0000840900000000, 0.0011101400000000, 0.0003229100000000 ] - [ 0.0007097700000000, -0.0009014600000000, -0.0002733900000000 ] - [ 0.0002272600000000, -0.0007384400000000, 0.0002201600000000 ] - [ 0.0004383100000000, 0.0007557900000000, 0.0000665700000000 ] - [ 0.0026909100000000, -0.0035260400000000, -0.0004630300000000 ] - [ -0.0011011600000000, 0.0013115400000000, 0.0010191500000000 ] - [ 0.0007446900000000, 0.0007976800000000, -0.0006434700000000 ] - [ -0.0007984200000000, -0.0017687200000000, -0.0024486000000000 ] - [ -0.0000380400000000, 0.0013739000000000, 0.0022110000000000 ] - [ -0.0006557700000000, 0.0008835600000000, -0.0006002100000000 ] - [ -0.0001366300000000, -0.0007904100000000, -0.0004766300000000 ] - [ -0.0004512100000000, 0.0002918000000000, -0.0004797800000000 ] - [ -0.0001186300000000, 0.0005304800000000, -0.0004499000000000 ] - [ 0.0007943900000000, -0.0009086700000000, 0.0003195600000000 ] - [ 0.0002388600000000, 0.0002337400000000, -0.0003581300000000 ] - [ -0.0001404100000000, 0.0005984900000000, 0.0006602100000000 ] - [ -0.0005975300000000, -0.0000408900000000, -0.0004274200000000 ] - [ -0.0003135300000000, -0.0003259200000000, 0.0002627300000000 ] - [ -0.0008787900000000, 0.0009716200000000, -0.0000373200000000 ] - [ -0.0004315500000000, -0.0006605200000000, 0.0005109900000000 ] - [ -0.0009062000000000, -0.0003804400000000, -0.0004537500000000 ] - [ -0.0004825200000000, 0.0006696000000000, -0.0003089700000000 ] - [ 0.0005775800000000, -0.0018620900000000, -0.0003849000000000 ] - [ 0.0006521800000000, 0.0006574300000000, -0.0003714900000000 ] - [ 0.0006305100000000, 0.0007915200000000, 0.0006682000000000 ] - [ -0.0010214700000000, -0.0005798200000000, 0.0007424300000000 ] - [ -0.0006156400000000, -0.0005194300000000, -0.0000165300000000 ] - [ 0.0007986700000000, 0.0013259600000000, -0.0014576400000000 ] - [ 0.0000074700000000, -0.0005998200000000, 0.0012791600000000 ] - [ 0.0002678500000000, -0.0006939300000000, -0.0006868700000000 ] - [ 0.0005231100000000, 0.0012972200000000, 0.0006475700000000 ] - [ 0.0069168500000000, -0.0000674300000000, 0.0049108300000000 ] - [ -0.0053899000000000, -0.0000501400000000, -0.0042310400000000 ] - [ 0.0003921000000000, 0.0015398800000000, -0.0003151600000000 ] - [ 0.0001839800000000, -0.0065729500000000, -0.0019276100000000 ] - [ 0.0012162000000000, 0.0021467600000000, -0.0015023400000000 ] - [ 0.0002149100000000, 0.0018497200000000, 0.0017192700000000 ]- atom: 4 displacement: [ -0.0026821762645891, 0.0000000000000000, 0.0096335834706341 ] forces: - [ -0.0028933900000000, 0.0042730700000000, -0.0042939100000000 ] - [ -0.0025854000000000, -0.0040570800000000, -0.0040084200000000 ] - [ 0.0002724700000000, -0.0000752100000000, -0.0012335200000000 ] - [ 0.0076675500000000, 0.0059385100000000, -0.0572362800000000 ] - [ 0.0002017900000000, 0.0003442200000000, -0.0038282900000000 ] - [ 0.0000378200000000, -0.0004112600000000, -0.0038759100000000 ] - [ -0.0046699400000000, -0.0032303900000000, 0.0016957500000000 ] - [ -0.0041403100000000, 0.0037980300000000, 0.0018385200000000 ] - [ -0.0008268200000000, 0.0002127700000000, 0.0001527400000000 ] - [ 0.0012059400000000, 0.0004265000000000, 0.0012446100000000 ] - [ 0.0001423700000000, 0.0005657400000000, 0.0006011700000000 ] - [ 0.0003875000000000, -0.0010458000000000, 0.0007182600000000 ] - [ 0.0010261300000000, -0.0010671400000000, 0.0023238200000000 ] - [ 0.0007704600000000, 0.0009829600000000, 0.0018696700000000 ] - [ 0.0005165200000000, -0.0000388400000000, 0.0004509900000000 ] - [ -0.0006810500000000, 0.0003745700000000, 0.0050055200000000 ] - [ 0.0003670900000000, -0.0004258800000000, 0.0010881600000000 ] - [ 0.0002659600000000, -0.0002815400000000, 0.0011333400000000 ] - [ 0.0041000200000000, 0.0062874900000000, 0.0055742800000000 ] - [ 0.0038250900000000, -0.0063510500000000, 0.0052782600000000 ] - [ -0.0001478800000000, -0.0002402900000000, 0.0006973100000000 ] - [ -0.0007438500000000, 0.0001872700000000, 0.0004159400000000 ] - [ -0.0003595500000000, -0.0007017200000000, 0.0003369700000000 ] - [ -0.0002470200000000, 0.0005485900000000, 0.0004022900000000 ] - [ 0.0005990800000000, 0.0010165700000000, -0.0016871700000000 ] - [ 0.0028224900000000, 0.0023066400000000, -0.0044898700000000 ] - [ -0.0009471600000000, 0.0000645900000000, -0.0004751300000000 ] - [ -0.0026341800000000, -0.0001829900000000, -0.0024519100000000 ] - [ -0.0001114200000000, 0.0009000900000000, -0.0017595300000000 ] - [ -0.0001726100000000, 0.0007937500000000, -0.0017397100000000 ] - [ 0.0124307100000000, -0.0095442600000000, 0.0010512000000000 ] - [ 0.0026076000000000, 0.0035801700000000, 0.0022813600000000 ] - [ 0.0001342800000000, 0.0002270600000000, -0.0006684900000000 ] - [ 0.0002266200000000, 0.0033320600000000, 0.0125386400000000 ] - [ -0.0000553200000000, 0.0013177200000000, 0.0020855900000000 ] - [ 0.0012533200000000, -0.0008329900000000, -0.0000887700000000 ] - [ -0.0011217400000000, 0.0010834400000000, 0.0023109300000000 ] - [ -0.0008777400000000, 0.0007821500000000, 0.0018714200000000 ] - [ -0.0007035300000000, 0.0004012100000000, 0.0010694500000000 ] - [ 0.0010301000000000, -0.0002248200000000, 0.0029375000000000 ] - [ 0.0006887800000000, -0.0004838800000000, 0.0015220600000000 ] - [ 0.0005041800000000, -0.0003907400000000, 0.0017514200000000 ] - [ -0.0009949800000000, -0.0007727800000000, 0.0023355900000000 ] - [ -0.0041662800000000, -0.0035286900000000, 0.0033050500000000 ] - [ -0.0005266700000000, -0.0009866200000000, 0.0009977900000000 ] - [ -0.0148216200000000, -0.0054659100000000, 0.0167887900000000 ] - [ -0.0002824200000000, -0.0005917600000000, 0.0000460300000000 ] - [ 0.0001706400000000, 0.0010714900000000, -0.0006390000000000 ] - [ 0.0007129700000000, -0.0002292300000000, 0.0078616000000000 ] - [ -0.0002349200000000, 0.0004733200000000, 0.0005468000000000 ] - [ -0.0001477700000000, -0.0010174500000000, 0.0008403000000000 ] - [ 0.0021782200000000, 0.0004968700000000, 0.0019315100000000 ] - [ 0.0005301400000000, 0.0005188800000000, 0.0005232300000000 ] - [ 0.0005817500000000, -0.0005105700000000, 0.0005141300000000 ] - [ 0.0019249200000000, -0.0021850500000000, 0.0034857000000000 ] - [ 0.0002315900000000, -0.0001067000000000, 0.0009465900000000 ] - [ -0.0006290300000000, -0.0005916500000000, 0.0022223000000000 ] - [ -0.0003088700000000, 0.0013726000000000, 0.0054255400000000 ] - [ -0.0018920500000000, -0.0010881100000000, 0.0050391800000000 ] - [ -0.0003617000000000, -0.0001433300000000, 0.0005235700000000 ] - [ -0.0048199200000000, 0.0030346600000000, 0.0069641100000000 ] - [ -0.0020996400000000, 0.0000493800000000, 0.0047485000000000 ] - [ -0.0008035700000000, 0.0002831600000000, 0.0009615100000000 ] - [ 0.0019711300000000, -0.0001109000000000, 0.0014147300000000 ] - [ 0.0010103500000000, -0.0005564300000000, 0.0011660900000000 ] - [ 0.0008302400000000, 0.0004080900000000, 0.0013561100000000 ] - [ -0.0017218200000000, -0.0010950600000000, 0.0046280100000000 ] - [ -0.0004574300000000, -0.0023679800000000, -0.0013350400000000 ] - [ -0.0006449200000000, 0.0004634800000000, 0.0002215200000000 ] - [ -0.0042883000000000, 0.0020723100000000, -0.0015637400000000 ] - [ -0.0010878900000000, -0.0006989500000000, -0.0005013000000000 ] - [ 0.0002014300000000, 0.0001167200000000, 0.0005888300000000 ] - [ 0.0003898600000000, -0.0003866100000000, -0.0014573600000000 ] - [ 0.0003792200000000, -0.0008166300000000, -0.0012099900000000 ] - [ 0.0001564100000000, -0.0002829800000000, -0.0006179200000000 ] - [ 0.0043140000000000, -0.0008153900000000, -0.0065146200000000 ] - [ 0.0011687100000000, -0.0010854100000000, -0.0006203300000000 ] - [ 0.0005902100000000, 0.0009577000000000, -0.0005535100000000 ] - [ -0.0025250800000000, -0.0012630700000000, -0.0061096000000000 ] - [ -0.0006242900000000, -0.0001773500000000, -0.0015057000000000 ] - [ -0.0005102300000000, 0.0008623700000000, -0.0006741400000000 ] - [ -0.0014245300000000, 0.0000106900000000, -0.0025132900000000 ] - [ -0.0009033000000000, -0.0001516600000000, -0.0014938900000000 ] - [ -0.0008568900000000, 0.0003374700000000, -0.0016015200000000 ] - [ 0.0005553400000000, -0.0006231500000000, -0.0018717300000000 ] - [ 0.0005805100000000, -0.0001950900000000, -0.0013452600000000 ] - [ 0.0005172100000000, -0.0002510000000000, -0.0006021200000000 ] - [ -0.0001712700000000, 0.0002834400000000, -0.0015028300000000 ] - [ -0.0003015300000000, -0.0000705900000000, -0.0014253000000000 ] - [ -0.0005964000000000, 0.0002134300000000, -0.0005056500000000 ] - [ -0.0000842200000000, 0.0000962800000000, -0.0020550600000000 ] - [ 0.0005318200000000, 0.0008252600000000, -0.0032655000000000 ] - [ -0.0004610500000000, 0.0000178600000000, -0.0008870600000000 ] - [ -0.0005536900000000, -0.0005775100000000, -0.0024965400000000 ] - [ 0.0001402600000000, 0.0004165400000000, -0.0013551900000000 ] - [ -0.0000462200000000, -0.0012346700000000, -0.0014398400000000 ] - [ 0.0005322000000000, -0.0008405900000000, -0.0010288600000000 ] - [ 0.0052892500000000, 0.0038153200000000, -0.0066824700000000 ] - [ 0.0002727300000000, 0.0003243800000000, -0.0009267300000000 ] - [ 0.0006387600000000, -0.0006819600000000, -0.0003688000000000 ] - [ 0.0019369800000000, 0.0012603600000000, 0.0001080700000000 ] - [ 0.0001303300000000, 0.0000893400000000, 0.0002178900000000 ] - [ -0.0002083300000000, -0.0004509700000000, 0.0008985100000000 ] - [ -0.0003126600000000, 0.0001470000000000, 0.0017517900000000 ] - [ 0.0006870500000000, 0.0002563600000000, 0.0005756800000000 ] - [ -0.0005128600000000, 0.0006746900000000, 0.0045682200000000 ] - [ 0.0011032200000000, 0.0017797900000000, 0.0003714300000000 ] - [ 0.0009599200000000, -0.0009367600000000, 0.0003849100000000 ]- atom: 4 displacement: [ 0.0026821762645891, 0.0000000000000000, -0.0096335834706341 ] forces: - [ 0.0034893100000000, -0.0043119100000000, 0.0035471000000000 ] - [ 0.0031746100000000, 0.0040355400000000, 0.0032671800000000 ] - [ 0.0003215300000000, 0.0000408700000000, 0.0004672900000000 ] - [ -0.0075787600000000, -0.0053025800000000, 0.0571679000000000 ] - [ 0.0006590600000000, 0.0000661900000000, 0.0029103600000000 ] - [ 0.0008204300000000, 0.0009084900000000, 0.0029534200000000 ] - [ 0.0037735600000000, 0.0036676400000000, -0.0007865000000000 ] - [ 0.0032499300000000, -0.0033128800000000, -0.0009368300000000 ] - [ -0.0000426300000000, 0.0002471700000000, 0.0007590900000000 ] - [ -0.0017988900000000, -0.0004530700000000, -0.0004849600000000 ] - [ -0.0007400400000000, -0.0005976700000000, 0.0001617100000000 ] - [ -0.0009824300000000, 0.0010098600000000, 0.0000464400000000 ] - [ -0.0004268100000000, 0.0010913200000000, -0.0030902500000000 ] - [ -0.0001689900000000, -0.0009428200000000, -0.0026394700000000 ] - [ 0.0000789900000000, 0.0000697800000000, -0.0012206400000000 ] - [ 0.0015467200000000, -0.0008353500000000, -0.0059153500000000 ] - [ 0.0005018100000000, -0.0000300500000000, -0.0020065000000000 ] - [ 0.0006034900000000, -0.0001860600000000, -0.0020511000000000 ] - [ -0.0050151800000000, -0.0068047300000000, -0.0046716700000000 ] - [ -0.0047353000000000, 0.0059410700000000, -0.0043693600000000 ] - [ -0.0007222400000000, -0.0002228500000000, 0.0002276100000000 ] - [ 0.0001584700000000, -0.0001547000000000, 0.0003658600000000 ] - [ -0.0002306800000000, 0.0007304700000000, 0.0004389500000000 ] - [ -0.0003435100000000, -0.0005151900000000, 0.0003726700000000 ] - [ -0.0019988900000000, -0.0012026600000000, 0.0021777200000000 ] - [ -0.0042054100000000, -0.0025426200000000, 0.0050066700000000 ] - [ -0.0005212600000000, -0.0002859900000000, 0.0009590100000000 ] - [ 0.0031166600000000, 0.0014815400000000, 0.0022059500000000 ] - [ 0.0005660300000000, 0.0003756700000000, 0.0015288000000000 ] - [ 0.0006358200000000, 0.0004905400000000, 0.0015064500000000 ] - [ -0.0128046400000000, 0.0107444000000000, -0.0008584100000000 ] - [ -0.0030403200000000, -0.0023067800000000, -0.0021192700000000 ] - [ -0.0005832100000000, 0.0010459200000000, 0.0008830800000000 ] - [ 0.0012828400000000, -0.0035843500000000, -0.0129258400000000 ] - [ 0.0015284400000000, -0.0015391100000000, -0.0025696500000000 ] - [ 0.0002252900000000, 0.0006070200000000, -0.0003986900000000 ] - [ -0.0003575100000000, -0.0008628800000000, -0.0018326200000000 ] - [ -0.0006031000000000, -0.0005598600000000, -0.0013920700000000 ] - [ -0.0007722400000000, -0.0001811400000000, -0.0005904700000000 ] - [ -0.0005830700000000, -0.0010497200000000, -0.0031633700000000 ] - [ -0.0002422200000000, -0.0007896300000000, -0.0017455300000000 ] - [ -0.0000533400000000, -0.0008849600000000, -0.0019764200000000 ] - [ 0.0005525500000000, -0.0005037200000000, -0.0021057000000000 ] - [ 0.0037476700000000, 0.0022693100000000, -0.0030779800000000 ] - [ 0.0000787300000000, -0.0002895800000000, -0.0007669900000000 ] - [ 0.0165649900000000, 0.0057089400000000, -0.0175598000000000 ] - [ 0.0017591700000000, 0.0008120400000000, -0.0005206400000000 ] - [ 0.0013019100000000, -0.0008612000000000, 0.0001683100000000 ] - [ -0.0013123500000000, -0.0003108200000000, -0.0082300400000000 ] - [ -0.0006511300000000, -0.0010492300000000, -0.0005826800000000 ] - [ -0.0007387300000000, 0.0004453500000000, -0.0008753900000000 ] - [ -0.0026097800000000, -0.0005264200000000, -0.0028425100000000 ] - [ -0.0009479100000000, -0.0005404000000000, -0.0014289300000000 ] - [ -0.0010053800000000, 0.0004886200000000, -0.0014222600000000 ] - [ -0.0013839800000000, 0.0022114700000000, -0.0030116500000000 ] - [ 0.0003593000000000, 0.0001375300000000, -0.0004957200000000 ] - [ 0.0012001100000000, 0.0006059300000000, -0.0017553200000000 ] - [ -0.0008952500000000, -0.0017780900000000, -0.0055054600000000 ] - [ 0.0006619800000000, 0.0006634000000000, -0.0051200700000000 ] - [ -0.0008662500000000, -0.0002714800000000, -0.0006046300000000 ] - [ 0.0035253100000000, -0.0027097100000000, -0.0069138400000000 ] - [ 0.0008594300000000, 0.0002346600000000, -0.0047385200000000 ] - [ -0.0004579400000000, -0.0000003000000000, -0.0009331500000000 ] - [ -0.0007056800000000, 0.0003796300000000, -0.0014142500000000 ] - [ 0.0002560900000000, 0.0008331200000000, -0.0011799800000000 ] - [ 0.0004339100000000, -0.0001296000000000, -0.0013662600000000 ] - [ 0.0011727300000000, 0.0009169000000000, -0.0045693700000000 ] - [ -0.0001536600000000, 0.0023917500000000, 0.0009031600000000 ] - [ 0.0000456100000000, -0.0004318400000000, -0.0006614400000000 ] - [ 0.0046937900000000, -0.0020836700000000, 0.0024768000000000 ] - [ 0.0015112200000000, 0.0006722900000000, 0.0014364300000000 ] - [ 0.0002166100000000, -0.0001376800000000, 0.0003235400000000 ] - [ 0.0005022600000000, -0.0001893400000000, 0.0014869300000000 ] - [ 0.0005121300000000, 0.0002393500000000, 0.0012395900000000 ] - [ 0.0007311500000000, -0.0002921200000000, 0.0006469700000000 ] - [ -0.0030682800000000, 0.0003994400000000, 0.0065343800000000 ] - [ 0.0000523400000000, 0.0006675400000000, 0.0007010300000000 ] - [ 0.0006307500000000, -0.0013675500000000, 0.0006323200000000 ] - [ 0.0016220400000000, 0.0018470200000000, 0.0060616200000000 ] - [ -0.0002625500000000, 0.0007529000000000, 0.0014820600000000 ] - [ -0.0003769700000000, -0.0002828500000000, 0.0006495900000000 ] - [ 0.0010079400000000, 0.0000100400000000, 0.0016078000000000 ] - [ 0.0004870500000000, 0.0001719900000000, 0.0005878700000000 ] - [ 0.0004397100000000, -0.0003133800000000, 0.0006945800000000 ] - [ 0.0000433500000000, 0.0005937600000000, 0.0023191200000000 ] - [ 0.0000176100000000, 0.0001637100000000, 0.0017913100000000 ] - [ 0.0000783900000000, 0.0002232600000000, 0.0010494600000000 ] - [ -0.0010472700000000, 0.0001373700000000, 0.0014246500000000 ] - [ -0.0009148300000000, 0.0004803200000000, 0.0013497900000000 ] - [ -0.0006247900000000, 0.0002030800000000, 0.0004296900000000 ] - [ -0.0011845900000000, -0.0003707500000000, 0.0020723200000000 ] - [ -0.0018053600000000, -0.0011117600000000, 0.0032887700000000 ] - [ -0.0008060600000000, -0.0002949600000000, 0.0009035500000000 ] - [ 0.0018285000000000, 0.0002982900000000, 0.0024763600000000 ] - [ 0.0011296800000000, -0.0006991200000000, 0.0013326000000000 ] - [ 0.0013166800000000, 0.0009615500000000, 0.0014185600000000 ] - [ -0.0011294700000000, 0.0008212500000000, 0.0005777700000000 ] - [ -0.0059205500000000, -0.0038520400000000, 0.0062566000000000 ] - [ -0.0008675800000000, -0.0003519400000000, 0.0004753100000000 ] - [ -0.0002315400000000, 0.0007044900000000, 0.0012703300000000 ] - [ -0.0015351300000000, -0.0012425100000000, 0.0007882800000000 ] - [ 0.0002833900000000, -0.0000668900000000, 0.0006859800000000 ] - [ 0.0010709800000000, 0.0010248000000000, -0.0008989000000000 ] - [ 0.0011745800000000, 0.0004309400000000, -0.0017571100000000 ] - [ 0.0001970400000000, 0.0003203100000000, -0.0005529400000000 ] - [ 0.0018685400000000, -0.0002464600000000, -0.0052413500000000 ] - [ 0.0001200600000000, -0.0013694000000000, -0.0003036600000000 ] - [ 0.0002654100000000, 0.0013585400000000, -0.0003151800000000 ]- atom: 25 displacement: [ 0.0099999945830575, 0.0000000000000000, 0.0000104085936198 ] forces: - [ 0.0089246000000000, -0.0017156600000000, -0.0014749800000000 ] - [ 0.0023681200000000, 0.0000007900000000, -0.0009109900000000 ] - [ 0.0034819600000000, 0.0014057200000000, -0.0006556100000000 ] - [ 0.0107887800000000, 0.0151324700000000, 0.0037797400000000 ] - [ 0.0002733200000000, 0.0008332100000000, -0.0007251800000000 ] - [ 0.0103625400000000, -0.0160736000000000, 0.0059631000000000 ] - [ -0.0049213600000000, -0.0027567000000000, -0.0013369800000000 ] - [ -0.0013637000000000, 0.0005451300000000, 0.0007336700000000 ] - [ -0.0017544800000000, 0.0021181400000000, -0.0007318800000000 ] - [ 0.0008569400000000, -0.0002165300000000, 0.0002437400000000 ] - [ 0.0003354100000000, 0.0004549700000000, 0.0004984500000000 ] - [ 0.0016947100000000, -0.0001893500000000, -0.0007446400000000 ] - [ 0.0007790000000000, -0.0004965700000000, 0.0010221100000000 ] - [ 0.0005321500000000, 0.0000231700000000, 0.0002667000000000 ] - [ 0.0005586000000000, 0.0004045500000000, 0.0003198500000000 ] - [ 0.0004884000000000, -0.0005102400000000, -0.0005869400000000 ] - [ 0.0004186900000000, 0.0001230000000000, -0.0004279300000000 ] - [ 0.0004934900000000, -0.0003524900000000, -0.0008402900000000 ] - [ -0.0073891700000000, 0.0005202300000000, -0.0177965300000000 ] - [ -0.0017037500000000, 0.0008579200000000, -0.0009538200000000 ] - [ -0.0021911700000000, -0.0008481300000000, -0.0006168900000000 ] - [ 0.0036966400000000, -0.0095288600000000, 0.0038600400000000 ] - [ -0.0005037800000000, 0.0007114600000000, 0.0004222900000000 ] - [ 0.0058671700000000, 0.0102091100000000, 0.0074240100000000 ] - [ -0.4761509900000000, -0.0663800600000000, -0.0806863200000000 ] - [ -0.0043719200000000, 0.0001529700000000, -0.0010821400000000 ] - [ -0.0043751400000000, 0.0004361700000000, -0.0008073100000000 ] - [ -0.0038391300000000, -0.0026702200000000, -0.0017768700000000 ] - [ 0.0002762000000000, 0.0010085100000000, -0.0003227800000000 ] - [ 0.0182264900000000, 0.0125453400000000, -0.0172780900000000 ] - [ 0.0019253200000000, 0.0004746500000000, 0.0038349900000000 ] - [ -0.0002621100000000, 0.0010575100000000, 0.0025410300000000 ] - [ 0.0008196500000000, 0.0005836400000000, 0.0019194300000000 ] - [ -0.0003847900000000, 0.0014448600000000, 0.0024153900000000 ] - [ 0.0001419300000000, 0.0004093400000000, 0.0006317200000000 ] - [ -0.0003838300000000, 0.0006196300000000, 0.0011707800000000 ] - [ -0.0007509300000000, -0.0003667900000000, -0.0004931400000000 ] - [ -0.0009119800000000, 0.0001505100000000, 0.0002302600000000 ] - [ -0.0011068800000000, 0.0002673400000000, 0.0001955200000000 ] - [ -0.0004616500000000, 0.0000359300000000, 0.0012966700000000 ] - [ 0.0001138700000000, -0.0005350400000000, -0.0000448100000000 ] - [ -0.0001010700000000, -0.0001194700000000, 0.0014989800000000 ] - [ 0.0032663200000000, 0.0002927700000000, 0.0016668800000000 ] - [ 0.0019115100000000, 0.0002929000000000, 0.0007101300000000 ] - [ 0.0013714800000000, -0.0004547000000000, 0.0010071800000000 ] - [ 0.0042676800000000, 0.0017048100000000, -0.0011326400000000 ] - [ 0.0014407300000000, 0.0003370200000000, -0.0004980400000000 ] - [ 0.0048315600000000, 0.0013884600000000, -0.0011503200000000 ] - [ -0.0039563500000000, -0.0000635900000000, 0.0007504200000000 ] - [ -0.0011887400000000, -0.0006671300000000, 0.0000914400000000 ] - [ -0.0039748900000000, -0.0002262000000000, 0.0003259200000000 ] - [ -0.0010852200000000, 0.0034669600000000, 0.0017984700000000 ] - [ -0.0003691900000000, -0.0003855600000000, -0.0003197500000000 ] - [ -0.0085181500000000, -0.0039760600000000, 0.0001814200000000 ] - [ 0.0037735500000000, -0.0002195300000000, -0.0003593300000000 ] - [ 0.0010825500000000, -0.0004299900000000, 0.0001159200000000 ] - [ 0.0645009300000000, 0.0201296200000000, -0.0235016500000000 ] - [ 0.2610661500000000, 0.0595992500000000, 0.0179657000000000 ] - [ 0.0022820000000000, -0.0022728000000000, 0.0007361300000000 ] - [ 0.0028451000000000, 0.0018260400000000, 0.0006382900000000 ] - [ -0.0052573900000000, -0.0001825800000000, -0.0022523300000000 ] - [ -0.0026937000000000, -0.0028978100000000, -0.0018037600000000 ] - [ -0.0025818200000000, 0.0019819600000000, -0.0013689200000000 ] - [ 0.0012746800000000, 0.0015882700000000, 0.0009410400000000 ] - [ 0.0006275200000000, -0.0002349800000000, 0.0001631500000000 ] - [ -0.0028468900000000, -0.0015209400000000, 0.0072604900000000 ] - [ -0.0007586500000000, -0.0003871600000000, -0.0033957600000000 ] - [ 0.0003296500000000, -0.0005621200000000, -0.0012105100000000 ] - [ 0.0000168500000000, 0.0004163400000000, -0.0021933800000000 ] - [ -0.0019645500000000, 0.0005102000000000, -0.0019348700000000 ] - [ -0.0005864000000000, 0.0000207500000000, -0.0007931700000000 ] - [ -0.0009663900000000, -0.0002991800000000, -0.0006149700000000 ] - [ 0.0005088500000000, 0.0002026800000000, 0.0005455200000000 ] - [ 0.0004961500000000, -0.0002663500000000, 0.0000192800000000 ] - [ 0.0003639900000000, -0.0007295400000000, 0.0002548200000000 ] - [ 0.0020538700000000, -0.0001792400000000, -0.0008689500000000 ] - [ 0.0013054100000000, -0.0007255400000000, -0.0000614100000000 ] - [ 0.0020337600000000, -0.0003830100000000, 0.0000890800000000 ] - [ -0.0007654000000000, -0.0000828300000000, -0.0014189300000000 ] - [ -0.0004380600000000, 0.0000548200000000, -0.0004668400000000 ] - [ -0.0003910900000000, 0.0001245900000000, -0.0006429200000000 ] - [ -0.0002358700000000, 0.0000423600000000, -0.0010215200000000 ] - [ -0.0002119300000000, -0.0001468700000000, -0.0004953600000000 ] - [ -0.0005232600000000, -0.0001214100000000, -0.0009922900000000 ] - [ 0.0008967300000000, -0.0008098300000000, 0.0013201500000000 ] - [ 0.0004562700000000, -0.0001628300000000, 0.0002824700000000 ] - [ 0.0011049900000000, -0.0005356700000000, -0.0002497200000000 ] - [ -0.0005752300000000, 0.0002931500000000, 0.0006626000000000 ] - [ -0.0005099400000000, 0.0000756300000000, -0.0000250000000000 ] - [ -0.0002666300000000, 0.0000388600000000, 0.0001707400000000 ] - [ -0.0014645900000000, -0.0001200000000000, -0.0008696600000000 ] - [ -0.0010416900000000, -0.0004392900000000, -0.0001532100000000 ] - [ -0.0010203600000000, -0.0002256200000000, -0.0005156600000000 ] - [ 0.0028806200000000, 0.0005081200000000, -0.0015673500000000 ] - [ 0.0010436900000000, -0.0003503900000000, -0.0000367800000000 ] - [ 0.0032815300000000, -0.0007536700000000, -0.0024237500000000 ] - [ -0.0028184700000000, -0.0015052800000000, 0.0010419800000000 ] - [ -0.0024963500000000, -0.0015601400000000, 0.0012216700000000 ] - [ -0.0013136200000000, -0.0002926600000000, 0.0000266700000000 ] - [ -0.0035963700000000, 0.0002012100000000, -0.0009393200000000 ] - [ -0.0020394700000000, 0.0011636700000000, 0.0000844600000000 ] - [ -0.0015957300000000, -0.0017245300000000, -0.0001305000000000 ] - [ 0.1260053300000000, -0.0191507800000000, 0.0960929600000000 ] - [ 0.0025985400000000, 0.0011223800000000, 0.0015739700000000 ] - [ 0.0026996400000000, -0.0018966000000000, 0.0009035200000000 ] - [ -0.0024064400000000, -0.0022687600000000, 0.0032224100000000 ] - [ 0.0001781000000000, -0.0001581000000000, 0.0003193300000000 ] - [ -0.0028330700000000, 0.0022198700000000, 0.0032500500000000 ]- atom: 25 displacement: [ -0.0099999945830575, 0.0000000000000000, -0.0000104085936198 ] forces: - [ -0.0083497200000000, 0.0016875200000000, 0.0007127400000000 ] - [ -0.0017712400000000, -0.0000277100000000, 0.0001422600000000 ] - [ -0.0028760100000000, -0.0014423700000000, -0.0001121700000000 ] - [ -0.0098481200000000, -0.0145559000000000, -0.0046588400000000 ] - [ 0.0005917400000000, -0.0003760800000000, -0.0001928900000000 ] - [ -0.0093988700000000, 0.0163943200000000, -0.0068242400000000 ] - [ 0.0040313800000000, 0.0032019400000000, 0.0022250600000000 ] - [ 0.0004938300000000, -0.0000842800000000, 0.0001836000000000 ] - [ 0.0008763900000000, -0.0016415100000000, 0.0016398700000000 ] - [ -0.0014472800000000, 0.0001841100000000, 0.0005264600000000 ] - [ -0.0009267800000000, -0.0004846600000000, 0.0002703900000000 ] - [ -0.0022749000000000, 0.0001571300000000, 0.0015072500000000 ] - [ -0.0001799300000000, 0.0005259900000000, -0.0017869200000000 ] - [ 0.0000633700000000, 0.0000090000000000, -0.0010346900000000 ] - [ 0.0000381100000000, -0.0003716500000000, -0.0010872600000000 ] - [ 0.0003790000000000, 0.0000481000000000, -0.0003361200000000 ] - [ 0.0004492200000000, -0.0005833600000000, -0.0004927300000000 ] - [ 0.0003730700000000, -0.0001096700000000, -0.0000851400000000 ] - [ 0.0064591300000000, -0.0009756800000000, 0.0185999600000000 ] - [ 0.0008280900000000, -0.0013152300000000, 0.0018698000000000 ] - [ 0.0013094600000000, 0.0003839200000000, 0.0015330300000000 ] - [ -0.0042823200000000, 0.0095762700000000, -0.0031175900000000 ] - [ -0.0000888800000000, -0.0006782600000000, 0.0003467700000000 ] - [ -0.0064426400000000, -0.0102149000000000, -0.0067016000000000 ] - [ 0.4584071800000000, 0.0599487800000000, 0.0836860600000000 ] - [ 0.0028884000000000, -0.0003834500000000, 0.0015609400000000 ] - [ 0.0028857900000000, -0.0006462800000000, 0.0012887900000000 ] - [ 0.0043188400000000, 0.0039376800000000, 0.0015677200000000 ] - [ 0.0001790300000000, 0.0002699200000000, 0.0001001700000000 ] - [ -0.0176474400000000, -0.0114639700000000, 0.0173000700000000 ] - [ -0.0023703600000000, 0.0008064100000000, -0.0035848900000000 ] - [ -0.0001873900000000, 0.0002203800000000, -0.0023116100000000 ] - [ -0.0012644800000000, 0.0006942900000000, -0.0016781100000000 ] - [ 0.0018500300000000, -0.0016581200000000, -0.0028878100000000 ] - [ 0.0013301400000000, -0.0006297500000000, -0.0011120100000000 ] - [ 0.0018483200000000, -0.0008344600000000, -0.0016446600000000 ] - [ -0.0007215700000000, 0.0005814600000000, 0.0009652400000000 ] - [ -0.0005640500000000, 0.0000701300000000, 0.0002496800000000 ] - [ -0.0003712000000000, -0.0000467400000000, 0.0002817200000000 ] - [ 0.0009074200000000, -0.0013111700000000, -0.0015214800000000 ] - [ 0.0003356200000000, -0.0007404800000000, -0.0001821800000000 ] - [ 0.0005502100000000, -0.0011549300000000, -0.0017241300000000 ] - [ -0.0037090300000000, -0.0015640000000000, -0.0014484500000000 ] - [ -0.0023531700000000, -0.0015635700000000, -0.0004850500000000 ] - [ -0.0018178600000000, -0.0008210900000000, -0.0007823300000000 ] - [ -0.0027752700000000, -0.0014771500000000, 0.0006493100000000 ] - [ 0.0000339000000000, -0.0001165600000000, 0.0000152200000000 ] - [ -0.0033325500000000, -0.0011538500000000, 0.0006629100000000 ] - [ 0.0030642500000000, -0.0005183500000000, -0.0007737700000000 ] - [ 0.0003039300000000, 0.0000904200000000, -0.0001139900000000 ] - [ 0.0030758100000000, -0.0003499700000000, -0.0003458700000000 ] - [ 0.0006580500000000, -0.0035080900000000, -0.0027183300000000 ] - [ -0.0000540700000000, 0.0003624000000000, -0.0005914700000000 ] - [ 0.0080561200000000, 0.0039932600000000, -0.0011396300000000 ] - [ -0.0031798100000000, 0.0002583900000000, 0.0008089100000000 ] - [ -0.0004841200000000, 0.0004549600000000, 0.0003302700000000 ] - [ -0.0640258400000000, -0.0206754400000000, 0.0247399600000000 ] - [ -0.2440431100000000, -0.0539684600000000, -0.0164216800000000 ] - [ -0.0034932500000000, 0.0018546800000000, -0.0008117400000000 ] - [ -0.0040434100000000, -0.0022344900000000, -0.0007126700000000 ] - [ 0.0039758600000000, 0.0004489800000000, 0.0022512600000000 ] - [ 0.0014302500000000, 0.0031755500000000, 0.0018184000000000 ] - [ 0.0013054900000000, -0.0016897200000000, 0.0013728200000000 ] - [ -0.0000174900000000, -0.0013021300000000, -0.0009631600000000 ] - [ 0.0006379500000000, 0.0005101500000000, -0.0001819500000000 ] - [ 0.0040105400000000, 0.0017414600000000, -0.0071818800000000 ] - [ 0.0001642300000000, 0.0004093500000000, 0.0029336500000000 ] - [ -0.0009244800000000, 0.0005901900000000, 0.0007607400000000 ] - [ -0.0006093900000000, -0.0003858000000000, 0.0017309100000000 ] - [ 0.0023739600000000, -0.0005302700000000, 0.0028318200000000 ] - [ 0.0010040600000000, -0.0000447700000000, 0.0017023400000000 ] - [ 0.0013763800000000, 0.0002744300000000, 0.0015161700000000 ] - [ 0.0003739400000000, -0.0007750900000000, -0.0005146000000000 ] - [ 0.0003887400000000, -0.0003109200000000, 0.0000054200000000 ] - [ 0.0005209500000000, 0.0001492300000000, -0.0002253500000000 ] - [ -0.0008220800000000, -0.0002339000000000, 0.0009448300000000 ] - [ -0.0000808200000000, 0.0003074700000000, 0.0001388500000000 ] - [ -0.0008002600000000, -0.0000366200000000, -0.0000101600000000 ] - [ -0.0001188500000000, 0.0006579500000000, 0.0013910600000000 ] - [ -0.0004463800000000, 0.0005222700000000, 0.0004426800000000 ] - [ -0.0004925500000000, 0.0004511100000000, 0.0006166200000000 ] - [ -0.0001827000000000, -0.0000190200000000, 0.0001111600000000 ] - [ -0.0002070500000000, 0.0001691500000000, -0.0004134700000000 ] - [ 0.0001028600000000, 0.0001426900000000, 0.0000841000000000 ] - [ -0.0002999700000000, 0.0007786100000000, -0.0008608400000000 ] - [ 0.0001396000000000, 0.0001338300000000, 0.0001654300000000 ] - [ -0.0005058200000000, 0.0005061600000000, 0.0006984300000000 ] - [ -0.0006473900000000, 0.0001226900000000, -0.0007290700000000 ] - [ -0.0007101500000000, 0.0003390500000000, -0.0000501500000000 ] - [ -0.0009524300000000, 0.0003760600000000, -0.0002441800000000 ] - [ 0.0001958400000000, -0.0001594900000000, 0.0008948700000000 ] - [ -0.0002269100000000, 0.0001603900000000, 0.0001720700000000 ] - [ -0.0002472700000000, -0.0000515700000000, 0.0005342400000000 ] - [ -0.0016055700000000, -0.0007836900000000, 0.0015506800000000 ] - [ 0.0002245300000000, 0.0000729800000000, 0.0000206100000000 ] - [ -0.0020057300000000, 0.0004734000000000, 0.0024031900000000 ] - [ 0.0022111200000000, 0.0014682300000000, -0.0014787800000000 ] - [ 0.0018888800000000, 0.0015237400000000, -0.0016607900000000 ] - [ 0.0007147500000000, 0.0002644800000000, -0.0004721600000000 ] - [ 0.0040097900000000, -0.0001784800000000, 0.0018601700000000 ] - [ 0.0024497200000000, -0.0011376500000000, 0.0008247400000000 ] - [ 0.0020098300000000, 0.0017449500000000, 0.0010404700000000 ] - [ -0.1270299300000000, 0.0207183200000000, -0.1012139400000000 ] - [ -0.0017116200000000, -0.0005405900000000, -0.0015488400000000 ] - [ -0.0018111200000000, 0.0024646300000000, -0.0008797200000000 ] - [ 0.0036103200000000, 0.0026655800000000, -0.0031383800000000 ] - [ 0.0010441300000000, 0.0005728400000000, -0.0002422400000000 ] - [ 0.0040310700000000, -0.0017860200000000, -0.0031501800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018634000000000, -0.0025006300000000, 0.0008857600000000 ] - [ 0.0002106100000000, 0.0009416900000000, -0.0002399500000000 ] - [ 0.0019180600000000, 0.0013277700000000, 0.0005635500000000 ] - [ 0.0059311700000000, 0.0057913800000000, 0.0022226200000000 ] - [ 0.0002228100000000, 0.0014334300000000, -0.0003354200000000 ] - [ -0.0065435600000000, -0.0019254900000000, 0.0001151900000000 ] - [ -0.0024610000000000, -0.0045528500000000, -0.0037058800000000 ] - [ -0.0004551800000000, 0.0007724000000000, 0.0012071000000000 ] - [ -0.0014409000000000, 0.0028341600000000, -0.0013008300000000 ] - [ -0.0000532300000000, -0.0004574900000000, 0.0004188600000000 ] - [ 0.0000191500000000, 0.0007150400000000, 0.0001581300000000 ] - [ 0.0018148200000000, -0.0002789800000000, -0.0015743500000000 ] - [ 0.0002696400000000, -0.0004660800000000, -0.0008808400000000 ] - [ 0.0002152900000000, 0.0002878400000000, -0.0006106700000000 ] - [ 0.0003416200000000, 0.0002116800000000, -0.0007618000000000 ] - [ 0.0004345500000000, -0.0004100500000000, -0.0011555000000000 ] - [ 0.0003344000000000, 0.0001492200000000, -0.0007894200000000 ] - [ 0.0003195900000000, -0.0004593300000000, -0.0015008200000000 ] - [ 0.0011779000000000, -0.0026463100000000, -0.0048736400000000 ] - [ -0.0002622200000000, 0.0011030000000000, -0.0002263200000000 ] - [ -0.0010696400000000, -0.0004599700000000, 0.0012786600000000 ] - [ -0.0040104800000000, 0.0036457300000000, -0.0029566600000000 ] - [ -0.0002286400000000, 0.0011292200000000, 0.0006798100000000 ] - [ 0.0020757700000000, -0.0010101600000000, 0.0069178400000000 ] - [ -0.0635759400000000, -0.2192363400000000, 0.0792602600000000 ] - [ -0.0001863400000000, 0.0017772000000000, -0.0010495600000000 ] - [ -0.0004757300000000, 0.0017572400000000, 0.0003689700000000 ] - [ -0.0023415600000000, 0.0002592500000000, 0.0032612800000000 ] - [ 0.0011177600000000, 0.0015939400000000, -0.0001238100000000 ] - [ 0.0211903800000000, 0.0202184300000000, -0.0086245600000000 ] - [ 0.0002273400000000, 0.0007078700000000, 0.0013303000000000 ] - [ -0.0003325300000000, 0.0008769100000000, 0.0007207800000000 ] - [ -0.0002019100000000, 0.0008381200000000, 0.0008161900000000 ] - [ 0.0000111400000000, 0.0002417800000000, 0.0000426400000000 ] - [ 0.0002176900000000, 0.0001015900000000, -0.0000993300000000 ] - [ -0.0008155400000000, 0.0002438800000000, -0.0004004800000000 ] - [ -0.0002612900000000, -0.0008461300000000, -0.0014507400000000 ] - [ -0.0007767100000000, 0.0001375100000000, 0.0000495600000000 ] - [ -0.0008943000000000, -0.0002257100000000, -0.0007224100000000 ] - [ 0.0001228000000000, -0.0009467100000000, -0.0015067800000000 ] - [ 0.0000439000000000, -0.0005202000000000, -0.0003193200000000 ] - [ 0.0002268800000000, -0.0008989500000000, -0.0015085200000000 ] - [ -0.0002030100000000, -0.0005134800000000, -0.0005304900000000 ] - [ 0.0001565500000000, -0.0002640500000000, -0.0002717900000000 ] - [ -0.0002215700000000, -0.0005491200000000, -0.0001947400000000 ] - [ 0.0023265800000000, 0.0007842400000000, -0.0003663000000000 ] - [ 0.0009649700000000, 0.0000716900000000, -0.0000767900000000 ] - [ 0.0020060200000000, -0.0000234700000000, 0.0002727300000000 ] - [ -0.0015145900000000, -0.0001626900000000, -0.0002468400000000 ] - [ -0.0006511400000000, -0.0008643400000000, -0.0003112700000000 ] - [ -0.0013925700000000, 0.0001761800000000, -0.0008235600000000 ] - [ 0.0011497000000000, -0.0002334100000000, -0.0014081700000000 ] - [ -0.0006130200000000, -0.0008181600000000, -0.0008325000000000 ] - [ -0.0110626400000000, -0.0030223100000000, -0.0055252900000000 ] - [ 0.0016859600000000, -0.0019448000000000, -0.0007200300000000 ] - [ -0.0001445200000000, -0.0010219500000000, 0.0003365200000000 ] - [ 0.0215865200000000, 0.0763153900000000, -0.0439100900000000 ] - [ 0.0571854800000000, 0.0702722900000000, 0.0056386200000000 ] - [ -0.0010578800000000, -0.0015374300000000, 0.0000228800000000 ] - [ 0.0007887300000000, -0.0019077300000000, -0.0004746900000000 ] - [ -0.0017727600000000, 0.0005108600000000, -0.0010274500000000 ] - [ -0.0007619800000000, -0.0004588400000000, -0.0004696600000000 ] - [ -0.0013243000000000, 0.0006176000000000, -0.0005868200000000 ] - [ 0.0007387600000000, 0.0017832500000000, -0.0018187400000000 ] - [ 0.0004341100000000, -0.0007009700000000, 0.0000935200000000 ] - [ -0.0037289900000000, -0.0074342800000000, 0.0082946200000000 ] - [ -0.0002382700000000, 0.0000780900000000, -0.0010965600000000 ] - [ -0.0000122000000000, -0.0002799100000000, -0.0005479600000000 ] - [ 0.0002727500000000, -0.0000421400000000, -0.0007564400000000 ] - [ -0.0005009900000000, 0.0004354900000000, -0.0001355800000000 ] - [ 0.0000478200000000, -0.0001632100000000, 0.0002488600000000 ] - [ -0.0002010600000000, -0.0004349300000000, 0.0003428400000000 ] - [ 0.0001835600000000, 0.0005570600000000, 0.0012576500000000 ] - [ 0.0005283100000000, -0.0004384900000000, 0.0001603200000000 ] - [ 0.0003884200000000, -0.0006972900000000, 0.0010050600000000 ] - [ 0.0015278700000000, 0.0005844800000000, -0.0000190700000000 ] - [ 0.0011213000000000, -0.0009785000000000, 0.0002625600000000 ] - [ 0.0019892000000000, -0.0007345500000000, 0.0011555400000000 ] - [ -0.0002875700000000, 0.0002136600000000, 0.0000427700000000 ] - [ -0.0002786300000000, 0.0001183700000000, 0.0001023000000000 ] - [ 0.0002084500000000, 0.0003933700000000, 0.0005562800000000 ] - [ 0.0001793700000000, 0.0001054200000000, 0.0002879600000000 ] - [ -0.0001413100000000, -0.0001878200000000, -0.0002200700000000 ] - [ -0.0001223500000000, -0.0000138300000000, 0.0005733700000000 ] - [ -0.0001517100000000, 0.0002869700000000, 0.0020478800000000 ] - [ 0.0003452400000000, -0.0002101900000000, 0.0004274600000000 ] - [ -0.0000958300000000, 0.0004614000000000, 0.0009530400000000 ] - [ -0.0010083400000000, 0.0004307200000000, 0.0015694300000000 ] - [ -0.0006115400000000, 0.0001082200000000, 0.0000439900000000 ] - [ -0.0004957000000000, 0.0001319100000000, 0.0005903300000000 ] - [ -0.0006182100000000, -0.0000867200000000, 0.0005631300000000 ] - [ -0.0006781900000000, -0.0003735100000000, 0.0004191500000000 ] - [ -0.0006531200000000, -0.0001847200000000, 0.0002421000000000 ] - [ 0.0007283800000000, -0.0005113300000000, 0.0013480500000000 ] - [ 0.0007389400000000, -0.0004543900000000, 0.0001014100000000 ] - [ 0.0011363600000000, 0.0013243600000000, 0.0010486000000000 ] - [ -0.0005765000000000, 0.0002312200000000, -0.0000492200000000 ] - [ -0.0010486500000000, -0.0005702800000000, 0.0003942300000000 ] - [ -0.0002816200000000, -0.0000162900000000, -0.0001130800000000 ] - [ 0.0008839900000000, 0.0003848200000000, 0.0006603700000000 ] - [ 0.0000165800000000, -0.0002647400000000, 0.0005527500000000 ] - [ 0.0007307900000000, 0.0005171500000000, 0.0002525500000000 ] - [ -0.0217968100000000, 0.0612947500000000, -0.0327711400000000 ] - [ 0.0008165700000000, -0.0008284900000000, 0.0006265400000000 ] - [ 0.0001971700000000, -0.0010692400000000, -0.0012542100000000 ] - [ -0.0008841000000000, -0.0010363700000000, 0.0003799500000000 ] - [ 0.0004254800000000, -0.0002310100000000, -0.0001283900000000 ] - [ -0.0002782200000000, 0.0018211100000000, 0.0002317000000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012642400000000, 0.0024600800000000, -0.0016587000000000 ] - [ 0.0003782200000000, -0.0009718000000000, -0.0005303400000000 ] - [ -0.0013258800000000, -0.0013531400000000, -0.0013306800000000 ] - [ -0.0050180100000000, -0.0053416400000000, -0.0031294900000000 ] - [ 0.0006535400000000, -0.0009714300000000, -0.0005793100000000 ] - [ 0.0074765100000000, 0.0024083500000000, -0.0010149100000000 ] - [ 0.0015927600000000, 0.0049946300000000, 0.0046020600000000 ] - [ -0.0004108500000000, -0.0003090000000000, -0.0002755900000000 ] - [ 0.0005676200000000, -0.0023625700000000, 0.0022237100000000 ] - [ -0.0005448300000000, 0.0004199100000000, 0.0003548500000000 ] - [ -0.0006146600000000, -0.0007420900000000, 0.0006120200000000 ] - [ -0.0024053700000000, 0.0002480600000000, 0.0023399800000000 ] - [ 0.0003267000000000, 0.0004950400000000, 0.0001146000000000 ] - [ 0.0003791100000000, -0.0002581400000000, -0.0001574100000000 ] - [ 0.0002539000000000, -0.0001755400000000, -0.0000067400000000 ] - [ 0.0004339500000000, -0.0000562100000000, 0.0002375500000000 ] - [ 0.0005346500000000, -0.0006085100000000, -0.0001290300000000 ] - [ 0.0005485300000000, 0.0000007200000000, 0.0005835700000000 ] - [ -0.0020659700000000, 0.0021518900000000, 0.0058223200000000 ] - [ -0.0006024700000000, -0.0015657700000000, 0.0011359100000000 ] - [ 0.0002060900000000, 0.0000061800000000, -0.0003724100000000 ] - [ 0.0033866400000000, -0.0036309300000000, 0.0036898100000000 ] - [ -0.0003716200000000, -0.0010960000000000, 0.0000830900000000 ] - [ -0.0027089100000000, 0.0010639500000000, -0.0061926300000000 ] - [ 0.0627956200000000, 0.2218116300000000, -0.0827254400000000 ] - [ -0.0012718700000000, -0.0019706500000000, 0.0015003600000000 ] - [ -0.0010126800000000, -0.0019904600000000, 0.0001216800000000 ] - [ 0.0027538900000000, 0.0009973100000000, -0.0034592200000000 ] - [ -0.0006737700000000, -0.0003195400000000, -0.0000966900000000 ] - [ -0.0208200100000000, -0.0189252900000000, 0.0086650000000000 ] - [ -0.0006776600000000, 0.0005653100000000, -0.0011106600000000 ] - [ -0.0001171100000000, 0.0003991600000000, -0.0004897000000000 ] - [ -0.0002495800000000, 0.0004404400000000, -0.0005862700000000 ] - [ 0.0014661400000000, -0.0004652200000000, -0.0005268100000000 ] - [ 0.0012575900000000, -0.0003214100000000, -0.0003792600000000 ] - [ 0.0022874700000000, -0.0004632200000000, -0.0000809300000000 ] - [ -0.0012135000000000, 0.0010671800000000, 0.0019331400000000 ] - [ -0.0006972500000000, 0.0000831900000000, 0.0004324200000000 ] - [ -0.0005827700000000, 0.0004483100000000, 0.0012044700000000 ] - [ 0.0003315100000000, -0.0003336100000000, 0.0012805600000000 ] - [ 0.0004053000000000, -0.0007559500000000, 0.0000901900000000 ] - [ 0.0002226800000000, -0.0003759200000000, 0.0012888700000000 ] - [ -0.0002463600000000, -0.0007629600000000, 0.0007600400000000 ] - [ -0.0006108900000000, -0.0010134500000000, 0.0004930500000000 ] - [ -0.0002277100000000, -0.0007248300000000, 0.0004171000000000 ] - [ -0.0008550100000000, -0.0005650600000000, -0.0001141500000000 ] - [ 0.0005119900000000, 0.0001516500000000, -0.0004082100000000 ] - [ -0.0005346800000000, 0.0002486100000000, -0.0007541900000000 ] - [ 0.0006288900000000, -0.0004088300000000, 0.0002214000000000 ] - [ -0.0002359500000000, 0.0002850300000000, 0.0002860800000000 ] - [ 0.0005089400000000, -0.0007557600000000, 0.0007992600000000 ] - [ -0.0015496600000000, 0.0002170200000000, 0.0004992700000000 ] - [ 0.0002009000000000, 0.0007941300000000, -0.0000763400000000 ] - [ 0.0106549400000000, 0.0029915900000000, 0.0046017800000000 ] - [ -0.0010707600000000, 0.0019429400000000, 0.0011593500000000 ] - [ 0.0007492100000000, 0.0010524000000000, 0.0001030000000000 ] - [ -0.0224090000000000, -0.0775053100000000, 0.0472527800000000 ] - [ -0.0580784400000000, -0.0714369300000000, -0.0056874200000000 ] - [ -0.0001780600000000, 0.0011156000000000, -0.0000943500000000 ] - [ -0.0020182300000000, 0.0015121200000000, 0.0003999800000000 ] - [ 0.0005106600000000, -0.0002296000000000, 0.0010537100000000 ] - [ -0.0005059500000000, 0.0007361100000000, 0.0004847700000000 ] - [ 0.0000567200000000, -0.0003434200000000, 0.0006040800000000 ] - [ 0.0005333400000000, -0.0014929100000000, 0.0017841200000000 ] - [ 0.0008360000000000, 0.0009770300000000, -0.0001200900000000 ] - [ 0.0049227500000000, 0.0076324300000000, -0.0082505600000000 ] - [ -0.0003597300000000, -0.0000441300000000, 0.0006509100000000 ] - [ -0.0005840900000000, 0.0003078200000000, 0.0000966600000000 ] - [ -0.0008678300000000, 0.0000679900000000, 0.0003072500000000 ] - [ 0.0009197200000000, -0.0004549900000000, 0.0010461400000000 ] - [ 0.0003678300000000, 0.0001414100000000, 0.0006558700000000 ] - [ 0.0006164300000000, 0.0004103600000000, 0.0005634800000000 ] - [ 0.0007010500000000, -0.0011304800000000, -0.0012308100000000 ] - [ 0.0003591800000000, -0.0001374900000000, -0.0001351900000000 ] - [ 0.0004990600000000, 0.0001172800000000, -0.0009763500000000 ] - [ -0.0003061100000000, -0.0009945700000000, 0.0000933100000000 ] - [ 0.0001003100000000, 0.0005593300000000, -0.0001881500000000 ] - [ -0.0007644300000000, 0.0003145900000000, -0.0010780700000000 ] - [ -0.0005997100000000, 0.0003647600000000, -0.0000696900000000 ] - [ -0.0006092400000000, 0.0004567200000000, -0.0001310900000000 ] - [ -0.0010944500000000, 0.0001814500000000, -0.0005833800000000 ] - [ -0.0005977700000000, -0.0000802000000000, -0.0011973600000000 ] - [ -0.0002742700000000, 0.0002093300000000, -0.0006859600000000 ] - [ -0.0002957500000000, 0.0000347900000000, -0.0014823100000000 ] - [ 0.0007462700000000, -0.0003116900000000, -0.0016030500000000 ] - [ 0.0002504800000000, 0.0001812300000000, 0.0000214800000000 ] - [ 0.0006961100000000, -0.0004935100000000, -0.0005064500000000 ] - [ -0.0002142600000000, -0.0000140600000000, -0.0016442900000000 ] - [ -0.0006108500000000, 0.0003092400000000, -0.0001220200000000 ] - [ -0.0007249000000000, 0.0002818500000000, -0.0006663400000000 ] - [ -0.0006497700000000, -0.0001903600000000, -0.0005453700000000 ] - [ -0.0005881000000000, 0.0000957800000000, -0.0003968500000000 ] - [ -0.0006139400000000, -0.0000960000000000, -0.0002203300000000 ] - [ 0.0005370600000000, 0.0002425000000000, -0.0013627500000000 ] - [ 0.0005270000000000, 0.0001752600000000, -0.0001171000000000 ] - [ 0.0001308100000000, -0.0016150000000000, -0.0010730700000000 ] - [ -0.0000198200000000, -0.0002617900000000, -0.0003995700000000 ] - [ 0.0004532700000000, 0.0005431100000000, -0.0008420600000000 ] - [ -0.0003166500000000, -0.0000152600000000, -0.0003314800000000 ] - [ -0.0004766900000000, -0.0003599200000000, 0.0002433500000000 ] - [ 0.0004042900000000, 0.0002875200000000, 0.0003587100000000 ] - [ -0.0003128600000000, -0.0004997900000000, 0.0006565500000000 ] - [ 0.0232015500000000, -0.0614447100000000, 0.0335450300000000 ] - [ 0.0000746300000000, 0.0013978300000000, -0.0005837000000000 ] - [ 0.0006938500000000, 0.0016571000000000, 0.0012892600000000 ] - [ 0.0021043900000000, 0.0014642900000000, -0.0003014000000000 ] - [ 0.0007944600000000, 0.0006459400000000, 0.0002067700000000 ] - [ 0.0015004000000000, -0.0014184000000000, -0.0001590000000000 ]- atom: 25 displacement: [ -0.0026821762645891, 0.0000000000000000, 0.0096335834706341 ] forces: - [ -0.0006630800000000, 0.0030447200000000, -0.0044991300000000 ] - [ 0.0002088800000000, -0.0009308700000000, -0.0014937100000000 ] - [ -0.0014872600000000, -0.0020163400000000, -0.0025138200000000 ] - [ -0.0008128200000000, -0.0013463400000000, -0.0031007300000000 ] - [ 0.0005971300000000, -0.0009820900000000, -0.0010717400000000 ] - [ 0.0043306700000000, 0.0024339900000000, -0.0051091600000000 ] - [ 0.0018501900000000, 0.0057602700000000, 0.0140232700000000 ] - [ -0.0001477900000000, 0.0006755200000000, 0.0005480100000000 ] - [ 0.0009685900000000, -0.0043536400000000, 0.0033962100000000 ] - [ -0.0014097500000000, 0.0008034400000000, 0.0013690900000000 ] - [ -0.0007963200000000, -0.0009546000000000, 0.0009259700000000 ] - [ -0.0034689900000000, -0.0000932600000000, 0.0038457800000000 ] - [ 0.0004529800000000, 0.0005928600000000, 0.0014628600000000 ] - [ 0.0004722000000000, -0.0004157200000000, 0.0006408000000000 ] - [ 0.0003868100000000, -0.0001651500000000, 0.0007892600000000 ] - [ 0.0006448500000000, -0.0000436200000000, 0.0012704800000000 ] - [ 0.0006864500000000, -0.0006822000000000, 0.0004316500000000 ] - [ 0.0006589600000000, 0.0000823200000000, 0.0017826600000000 ] - [ -0.0148530900000000, -0.0027843400000000, 0.0178148100000000 ] - [ -0.0010318400000000, -0.0022022200000000, 0.0008649900000000 ] - [ -0.0007710600000000, 0.0015327100000000, 0.0001238600000000 ] - [ 0.0056717300000000, -0.0094176100000000, 0.0022601900000000 ] - [ -0.0003234700000000, -0.0010513200000000, -0.0002613800000000 ] - [ 0.0068938200000000, 0.0107101100000000, -0.0016433900000000 ] - [ 0.0509838700000000, 0.0974859700000000, -0.3737628000000000 ] - [ -0.0007691300000000, -0.0000679500000000, -0.0023592800000000 ] - [ -0.0010319400000000, -0.0014797200000000, -0.0024327200000000 ] - [ -0.0006711200000000, 0.0034443200000000, -0.0051427500000000 ] - [ -0.0006917700000000, -0.0001622000000000, -0.0008071600000000 ] - [ -0.0413318800000000, -0.0202642500000000, 0.0139002700000000 ] - [ -0.0004426200000000, 0.0004507800000000, -0.0012823100000000 ] - [ 0.0000430300000000, 0.0003212600000000, -0.0009242200000000 ] - [ 0.0000900700000000, 0.0002527600000000, -0.0005629800000000 ] - [ 0.0023987300000000, -0.0003757600000000, 0.0002778800000000 ] - [ 0.0017396400000000, -0.0003862900000000, -0.0001360800000000 ] - [ 0.0035994500000000, -0.0005832700000000, 0.0006113600000000 ] - [ -0.0014423400000000, 0.0018688400000000, 0.0037843600000000 ] - [ -0.0007027600000000, 0.0002850200000000, 0.0011000700000000 ] - [ -0.0006834900000000, 0.0009952900000000, 0.0024606800000000 ] - [ 0.0001713800000000, 0.0004432800000000, 0.0037444200000000 ] - [ 0.0003563300000000, -0.0006396200000000, 0.0007427500000000 ] - [ 0.0000106300000000, 0.0005038800000000, 0.0042164400000000 ] - [ 0.0012300800000000, -0.0005273900000000, 0.0025213900000000 ] - [ 0.0003909000000000, -0.0007703600000000, 0.0017795300000000 ] - [ 0.0002177900000000, -0.0007075700000000, 0.0010192500000000 ] - [ -0.0010586600000000, -0.0004382000000000, -0.0005862500000000 ] - [ 0.0003031800000000, 0.0002089900000000, -0.0007976200000000 ] - [ -0.0012241100000000, 0.0002660700000000, -0.0022788300000000 ] - [ 0.0007090300000000, -0.0006535500000000, 0.0009834000000000 ] - [ -0.0000607300000000, 0.0004694200000000, 0.0008444400000000 ] - [ 0.0006877600000000, -0.0008525600000000, 0.0022591300000000 ] - [ -0.0001594400000000, 0.0003808600000000, 0.0036343300000000 ] - [ 0.0002222400000000, 0.0008653800000000, 0.0005096400000000 ] - [ 0.0186692900000000, 0.0044193300000000, 0.0110392100000000 ] - [ -0.0007469200000000, -0.0007289800000000, 0.0026009100000000 ] - [ 0.0002875500000000, 0.0009736600000000, 0.0013799300000000 ] - [ -0.0449861700000000, -0.0536659200000000, 0.1256058100000000 ] - [ -0.0545841800000000, -0.0109104100000000, 0.0503849800000000 ] - [ -0.0006711600000000, 0.0006088900000000, 0.0008252600000000 ] - [ -0.0015359800000000, 0.0009680600000000, 0.0017772700000000 ] - [ 0.0002123500000000, -0.0004387500000000, 0.0012763600000000 ] - [ -0.0003442300000000, 0.0011012700000000, 0.0010299400000000 ] - [ -0.0002742000000000, 0.0003290600000000, 0.0006259500000000 ] - [ 0.0023020000000000, -0.0037898600000000, 0.0014604900000000 ] - [ 0.0009980100000000, 0.0008259500000000, 0.0003103500000000 ] - [ 0.0100164500000000, 0.0070433000000000, -0.0146538700000000 ] - [ -0.0008492800000000, -0.0002847300000000, 0.0005477700000000 ] - [ -0.0008076600000000, 0.0003390500000000, 0.0002168500000000 ] - [ -0.0012961700000000, 0.0002958500000000, 0.0001529600000000 ] - [ 0.0010318300000000, -0.0004861700000000, 0.0007126800000000 ] - [ 0.0005585700000000, 0.0000521600000000, 0.0007049300000000 ] - [ 0.0006088300000000, 0.0007220900000000, 0.0002462900000000 ] - [ 0.0010091300000000, -0.0015049000000000, -0.0028103800000000 ] - [ 0.0003368700000000, -0.0003328600000000, -0.0007321500000000 ] - [ 0.0004395500000000, 0.0002856500000000, -0.0019793600000000 ] - [ -0.0012052500000000, -0.0015722700000000, -0.0007279900000000 ] - [ -0.0004057300000000, 0.0007442400000000, -0.0005099400000000 ] - [ -0.0018206300000000, 0.0011531800000000, -0.0023288100000000 ] - [ -0.0011460500000000, 0.0003053300000000, -0.0009385500000000 ] - [ -0.0008458800000000, 0.0005219000000000, -0.0005260800000000 ] - [ -0.0017678500000000, 0.0000507100000000, -0.0014991300000000 ] - [ -0.0009656800000000, -0.0001348400000000, -0.0026923900000000 ] - [ -0.0003321000000000, 0.0002744600000000, -0.0011308600000000 ] - [ -0.0008379600000000, 0.0000374100000000, -0.0034604300000000 ] - [ 0.0015508700000000, -0.0011151600000000, -0.0031900600000000 ] - [ 0.0004894300000000, 0.0000321500000000, -0.0004834500000000 ] - [ 0.0015302400000000, -0.0012494500000000, -0.0018250000000000 ] - [ -0.0000050400000000, -0.0001647600000000, -0.0031497000000000 ] - [ -0.0006134600000000, 0.0002804000000000, -0.0005995600000000 ] - [ -0.0005983200000000, 0.0002100800000000, -0.0012994400000000 ] - [ -0.0010082500000000, -0.0001462800000000, -0.0018996400000000 ] - [ -0.0007791700000000, 0.0001798200000000, -0.0012490900000000 ] - [ -0.0007216000000000, -0.0001046000000000, -0.0007250100000000 ] - [ 0.0015432500000000, 0.0010497700000000, -0.0038859500000000 ] - [ 0.0005461200000000, -0.0000405600000000, -0.0005876600000000 ] - [ 0.0005355800000000, -0.0030012800000000, -0.0043766500000000 ] - [ -0.0004447700000000, -0.0007858900000000, -0.0003876000000000 ] - [ 0.0000790400000000, 0.0002914000000000, -0.0008729900000000 ] - [ -0.0005192800000000, -0.0001420000000000, -0.0003468500000000 ] - [ -0.0034306600000000, -0.0005353600000000, -0.0008450800000000 ] - [ -0.0016159800000000, 0.0020393500000000, 0.0002302200000000 ] - [ -0.0012281700000000, -0.0012594000000000, 0.0007257600000000 ] - [ 0.0638867700000000, -0.0239340500000000, 0.1661775400000000 ] - [ 0.0010293700000000, 0.0019325700000000, 0.0017256300000000 ] - [ 0.0010829900000000, -0.0001972700000000, 0.0026130700000000 ] - [ 0.0026157300000000, 0.0018222700000000, 0.0005957900000000 ] - [ 0.0010636700000000, 0.0005350900000000, 0.0004726700000000 ] - [ 0.0030224400000000, -0.0014287300000000, 0.0011018600000000 ]- atom: 25 displacement: [ 0.0026821762645891, 0.0000000000000000, -0.0096335834706341 ] forces: - [ 0.0012413600000000, -0.0030614400000000, 0.0037255600000000 ] - [ 0.0003829700000000, 0.0008965500000000, 0.0007240100000000 ] - [ 0.0020700900000000, 0.0019725500000000, 0.0017437900000000 ] - [ 0.0016606500000000, 0.0017867500000000, 0.0021767900000000 ] - [ 0.0002707100000000, 0.0014399400000000, 0.0001535600000000 ] - [ -0.0034933600000000, -0.0019365600000000, 0.0041665400000000 ] - [ -0.0027102200000000, -0.0052786700000000, -0.0130051000000000 ] - [ -0.0007176500000000, -0.0002103400000000, 0.0003657600000000 ] - [ -0.0018357100000000, 0.0048086200000000, -0.0024812500000000 ] - [ 0.0008072500000000, -0.0008310300000000, -0.0006022300000000 ] - [ 0.0001994200000000, 0.0009219900000000, -0.0001594300000000 ] - [ 0.0028633300000000, 0.0000593300000000, -0.0030752700000000 ] - [ 0.0001385700000000, -0.0005598700000000, -0.0022329200000000 ] - [ 0.0001203900000000, 0.0004491500000000, -0.0014086000000000 ] - [ 0.0002064100000000, 0.0001939900000000, -0.0015591100000000 ] - [ 0.0002291300000000, -0.0004124300000000, -0.0021853300000000 ] - [ 0.0001840300000000, 0.0002189700000000, -0.0013489700000000 ] - [ 0.0002148100000000, -0.0005473100000000, -0.0026972300000000 ] - [ 0.0142215700000000, 0.0023945800000000, -0.0171782700000000 ] - [ 0.0001630100000000, 0.0017437200000000, 0.0000621300000000 ] - [ -0.0000959700000000, -0.0020016700000000, 0.0008036800000000 ] - [ -0.0062926700000000, 0.0094833200000000, -0.0014983400000000 ] - [ -0.0002703400000000, 0.0010778800000000, 0.0010312100000000 ] - [ -0.0075054600000000, -0.0106958500000000, 0.0024182900000000 ] - [ -0.0420765500000000, -0.0925897700000000, 0.3709734500000000 ] - [ -0.0007013900000000, -0.0001621100000000, 0.0028432300000000 ] - [ -0.0004369900000000, 0.0012676100000000, 0.0029167700000000 ] - [ 0.0011425600000000, -0.0021636800000000, 0.0048783500000000 ] - [ 0.0011444200000000, 0.0014384200000000, 0.0005791300000000 ] - [ 0.0417346300000000, 0.0212625900000000, -0.0137584700000000 ] - [ -0.0000100500000000, 0.0008219400000000, 0.0014885800000000 ] - [ -0.0004933300000000, 0.0009530600000000, 0.0011373600000000 ] - [ -0.0005420300000000, 0.0010218700000000, 0.0007800900000000 ] - [ -0.0009127400000000, 0.0001487100000000, -0.0007658400000000 ] - [ -0.0002603900000000, 0.0001625100000000, -0.0003499400000000 ] - [ -0.0021089700000000, 0.0003558500000000, -0.0010995200000000 ] - [ -0.0000363000000000, -0.0016467400000000, -0.0033042800000000 ] - [ -0.0007737800000000, -0.0000627800000000, -0.0006179200000000 ] - [ -0.0007915300000000, -0.0007777500000000, -0.0019841500000000 ] - [ 0.0002706900000000, -0.0017177200000000, -0.0039766300000000 ] - [ 0.0000933300000000, -0.0006357100000000, -0.0009673400000000 ] - [ 0.0004406100000000, -0.0017852600000000, -0.0044642800000000 ] - [ -0.0016764200000000, -0.0007468300000000, -0.0022914100000000 ] - [ -0.0008371300000000, -0.0005043100000000, -0.0015458600000000 ] - [ -0.0006699700000000, -0.0005691900000000, -0.0007919300000000 ] - [ 0.0025448800000000, 0.0006579200000000, 0.0001106200000000 ] - [ 0.0011724600000000, 0.0000111100000000, 0.0003177400000000 ] - [ 0.0027067200000000, -0.0000417900000000, 0.0018043100000000 ] - [ -0.0015904100000000, 0.0000750000000000, -0.0010141900000000 ] - [ -0.0008211100000000, -0.0010437800000000, -0.0008670200000000 ] - [ -0.0015664700000000, 0.0002713400000000, -0.0022875600000000 ] - [ -0.0002703600000000, -0.0004038200000000, -0.0045365000000000 ] - [ -0.0006435300000000, -0.0008860400000000, -0.0014203000000000 ] - [ -0.0189710500000000, -0.0043895900000000, -0.0119511900000000 ] - [ 0.0013283900000000, 0.0007686400000000, -0.0021396400000000 ] - [ 0.0003058300000000, -0.0009466800000000, -0.0009285300000000 ] - [ 0.0415045400000000, 0.0474286800000000, -0.1172654600000000 ] - [ 0.0523580600000000, 0.0102323200000000, -0.0500373100000000 ] - [ -0.0005504200000000, -0.0010134400000000, -0.0009040500000000 ] - [ 0.0003125800000000, -0.0013923400000000, -0.0018558400000000 ] - [ -0.0014646800000000, 0.0007161000000000, -0.0012455800000000 ] - [ -0.0009135800000000, -0.0008117000000000, -0.0010047500000000 ] - [ -0.0009848200000000, -0.0000594900000000, -0.0006040000000000 ] - [ -0.0010288500000000, 0.0040400000000000, -0.0014620300000000 ] - [ 0.0002693300000000, -0.0005496600000000, -0.0003225700000000 ] - [ -0.0088521500000000, -0.0067877000000000, 0.0147158700000000 ] - [ 0.0002455900000000, 0.0003145400000000, -0.0009834000000000 ] - [ 0.0002071900000000, -0.0003080400000000, -0.0006591200000000 ] - [ 0.0006935500000000, -0.0002654700000000, -0.0005908400000000 ] - [ -0.0006039400000000, 0.0004634600000000, 0.0002092700000000 ] - [ -0.0001334500000000, -0.0000770800000000, 0.0002137000000000 ] - [ -0.0001851500000000, -0.0007440500000000, 0.0006697800000000 ] - [ -0.0001174300000000, 0.0009273800000000, 0.0028310800000000 ] - [ 0.0005463000000000, -0.0002469600000000, 0.0007542100000000 ] - [ 0.0004451300000000, -0.0008618400000000, 0.0020048400000000 ] - [ 0.0024131900000000, 0.0011505400000000, 0.0008046200000000 ] - [ 0.0016203100000000, -0.0011563500000000, 0.0005865700000000 ] - [ 0.0030270100000000, -0.0015560300000000, 0.0023997700000000 ] - [ 0.0002603600000000, 0.0002731900000000, 0.0009173800000000 ] - [ -0.0000374000000000, 0.0000574800000000, 0.0005062700000000 ] - [ 0.0008794300000000, 0.0005282200000000, 0.0014770500000000 ] - [ 0.0005514700000000, 0.0001567700000000, 0.0017837400000000 ] - [ -0.0000884900000000, -0.0002504300000000, 0.0002188500000000 ] - [ 0.0004231800000000, -0.0000130500000000, 0.0025588600000000 ] - [ -0.0009494800000000, 0.0010797300000000, 0.0036406600000000 ] - [ 0.0001078000000000, -0.0000613700000000, 0.0009292600000000 ] - [ -0.0009384200000000, 0.0012270500000000, 0.0022796400000000 ] - [ -0.0012141400000000, 0.0005784300000000, 0.0030631100000000 ] - [ -0.0006042900000000, 0.0001318300000000, 0.0005240000000000 ] - [ -0.0006216600000000, 0.0002067100000000, 0.0012239900000000 ] - [ -0.0002607800000000, -0.0001307100000000, 0.0019114800000000 ] - [ -0.0004893300000000, -0.0004555700000000, 0.0012582500000000 ] - [ -0.0005456500000000, -0.0001695900000000, 0.0007378000000000 ] - [ -0.0002702600000000, -0.0013399900000000, 0.0038787100000000 ] - [ 0.0007220100000000, -0.0002341900000000, 0.0005711400000000 ] - [ 0.0007346800000000, 0.0027493200000000, 0.0043874700000000 ] - [ -0.0001582000000000, 0.0007572400000000, -0.0000630300000000 ] - [ -0.0006802800000000, -0.0003209900000000, 0.0004226100000000 ] - [ -0.0000764800000000, 0.0001150500000000, -0.0001020700000000 ] - [ 0.0038404800000000, 0.0005547600000000, 0.0017507700000000 ] - [ 0.0020264800000000, -0.0020084300000000, 0.0006794500000000 ] - [ 0.0016489400000000, 0.0012854400000000, 0.0001882400000000 ] - [ -0.0683953300000000, 0.0260527800000000, -0.1714282200000000 ] - [ -0.0001471600000000, -0.0013502800000000, -0.0017063400000000 ] - [ -0.0002048900000000, 0.0007748800000000, -0.0025948700000000 ] - [ -0.0014073300000000, -0.0014224100000000, -0.0005358300000000 ] - [ 0.0001547000000000, -0.0001199300000000, -0.0003993200000000 ] - [ -0.0018146100000000, 0.0018499800000000, -0.0010402000000000 ]- atom: 28 displacement: [ 0.0099999945830575, 0.0000000000000000, 0.0000104085936198 ] forces: - [ 0.0084237200000000, 0.0098308400000000, 0.0022299700000000 ] - [ 0.0094331700000000, -0.0122661200000000, 0.0034830800000000 ] - [ 0.0000985800000000, 0.0007855600000000, -0.0005718500000000 ] - [ 0.0102555000000000, -0.0031990600000000, -0.0007203300000000 ] - [ 0.0040337100000000, 0.0032777300000000, 0.0001222400000000 ] - [ 0.0015919800000000, 0.0003812700000000, -0.0004881000000000 ] - [ -0.0016580400000000, -0.0024206700000000, 0.0030574800000000 ] - [ -0.0009162400000000, 0.0045994600000000, 0.0134428200000000 ] - [ -0.0005634800000000, 0.0014547700000000, 0.0007957400000000 ] - [ 0.0027547800000000, -0.0003511900000000, -0.0067057700000000 ] - [ -0.0008946500000000, -0.0001785900000000, 0.0001490800000000 ] - [ -0.0002959300000000, 0.0007314300000000, -0.0001147500000000 ] - [ 0.0004031300000000, 0.0000953800000000, 0.0001283200000000 ] - [ 0.0002456400000000, -0.0005016200000000, 0.0000985000000000 ] - [ 0.0002344800000000, 0.0004803800000000, -0.0003470100000000 ] - [ 0.0009242500000000, -0.0008735900000000, 0.0005150300000000 ] - [ 0.0009188700000000, 0.0000374800000000, 0.0001584900000000 ] - [ 0.0006155700000000, 0.0001863000000000, -0.0001202100000000 ] - [ -0.0005577700000000, -0.0007070600000000, -0.0003801200000000 ] - [ 0.0012380800000000, -0.0005170000000000, -0.0031868700000000 ] - [ -0.0001379000000000, 0.0007260800000000, 0.0002276700000000 ] - [ -0.0094497900000000, -0.0027171000000000, 0.0064434900000000 ] - [ -0.0030460800000000, 0.0013311000000000, -0.0001434600000000 ] - [ -0.0012015900000000, 0.0015541900000000, 0.0008673100000000 ] - [ -0.0048353300000000, -0.0026576200000000, -0.0018327900000000 ] - [ 0.0173962500000000, 0.0209899200000000, -0.0378369200000000 ] - [ -0.0006893000000000, 0.0007847800000000, -0.0006976100000000 ] - [ -0.3757323600000000, -0.0779808000000000, -0.0791175800000000 ] - [ -0.0019467800000000, 0.0020318200000000, -0.0013930600000000 ] - [ -0.0019459900000000, 0.0007942800000000, -0.0012475600000000 ] - [ 0.0013919100000000, -0.0003191000000000, -0.0009886800000000 ] - [ 0.0013903400000000, -0.0004906000000000, -0.0007685100000000 ] - [ -0.0002429800000000, 0.0007515400000000, 0.0003324800000000 ] - [ 0.0028903300000000, -0.0005639200000000, 0.0001342800000000 ] - [ 0.0017789200000000, -0.0001334300000000, 0.0003791500000000 ] - [ 0.0006988100000000, -0.0000029100000000, 0.0000275800000000 ] - [ -0.0010656000000000, 0.0001084900000000, -0.0000771600000000 ] - [ -0.0014255600000000, 0.0002144700000000, -0.0000045500000000 ] - [ -0.0008497600000000, 0.0002915300000000, 0.0003458400000000 ] - [ -0.0001641900000000, -0.0003224900000000, 0.0002212300000000 ] - [ -0.0002959100000000, -0.0006106000000000, -0.0007419700000000 ] - [ -0.0000250500000000, -0.0004191400000000, -0.0000039700000000 ] - [ 0.0014173800000000, -0.0003964800000000, 0.0017646300000000 ] - [ 0.0014744700000000, -0.0004932400000000, 0.0019157100000000 ] - [ -0.0002748600000000, -0.0006569200000000, 0.0001415500000000 ] - [ 0.0042220900000000, 0.0001338800000000, 0.0022357000000000 ] - [ 0.0028682600000000, 0.0004944900000000, 0.0009880400000000 ] - [ 0.0023320800000000, 0.0001146600000000, 0.0006618600000000 ] - [ -0.0052976900000000, 0.0002362800000000, -0.0019309700000000 ] - [ -0.0028135600000000, 0.0018579600000000, -0.0013051200000000 ] - [ -0.0020531900000000, -0.0024585300000000, -0.0012643800000000 ] - [ 0.1700499600000000, 0.0221797700000000, 0.1076648300000000 ] - [ 0.0022940600000000, 0.0006921900000000, 0.0002665800000000 ] - [ 0.0015478900000000, -0.0017500200000000, 0.0000924000000000 ] - [ 0.1268536600000000, 0.0446745900000000, -0.0184941500000000 ] - [ 0.0009790000000000, -0.0010905400000000, 0.0005363300000000 ] - [ 0.0020567800000000, 0.0006963200000000, 0.0001580700000000 ] - [ 0.0000118400000000, 0.0032397600000000, 0.0016629500000000 ] - [ -0.0164617600000000, -0.0070619600000000, 0.0069978000000000 ] - [ -0.0007729000000000, -0.0009300200000000, 0.0001586000000000 ] - [ -0.0033261900000000, 0.0005794500000000, 0.0015075100000000 ] - [ -0.0039875500000000, 0.0003254100000000, 0.0012120900000000 ] - [ -0.0012369300000000, -0.0004770600000000, -0.0001244400000000 ] - [ 0.0545089400000000, 0.0033770200000000, -0.0101721600000000 ] - [ 0.0023313500000000, -0.0014601800000000, 0.0000022700000000 ] - [ 0.0012350500000000, -0.0002825900000000, 0.0005533100000000 ] - [ -0.0018997400000000, 0.0011796700000000, 0.0000237600000000 ] - [ -0.0018612600000000, 0.0004214300000000, -0.0001665700000000 ] - [ -0.0002487800000000, -0.0002289000000000, -0.0003805900000000 ] - [ -0.0006287700000000, -0.0000925700000000, 0.0009537500000000 ] - [ -0.0005911300000000, 0.0005832500000000, 0.0009369400000000 ] - [ 0.0001161600000000, -0.0002451900000000, 0.0003837300000000 ] - [ 0.0007065500000000, -0.0005779700000000, 0.0001910900000000 ] - [ 0.0018115700000000, 0.0003987300000000, -0.0000597200000000 ] - [ 0.0005666200000000, -0.0006078800000000, -0.0000279900000000 ] - [ -0.0004685900000000, 0.0015591400000000, -0.0019290700000000 ] - [ -0.0003693300000000, -0.0010947900000000, -0.0004684500000000 ] - [ 0.0008456500000000, -0.0007134100000000, 0.0000282400000000 ] - [ -0.0013994900000000, 0.0003735600000000, -0.0007139400000000 ] - [ -0.0010138400000000, 0.0003136900000000, -0.0005965300000000 ] - [ -0.0004710700000000, 0.0000568900000000, -0.0001255600000000 ] - [ -0.0002015900000000, 0.0001769600000000, -0.0003726200000000 ] - [ 0.0003028000000000, -0.0000049900000000, -0.0000761200000000 ] - [ -0.0001465600000000, -0.0002268100000000, -0.0003870000000000 ] - [ 0.0006024700000000, -0.0002264400000000, 0.0001658400000000 ] - [ 0.0006211300000000, -0.0004061500000000, 0.0006157200000000 ] - [ 0.0004844400000000, -0.0002977700000000, 0.0001152400000000 ] - [ -0.0003395500000000, 0.0002597600000000, -0.0001125100000000 ] - [ -0.0002680500000000, 0.0005042100000000, -0.0015925500000000 ] - [ -0.0005815000000000, -0.0000917500000000, -0.0001637300000000 ] - [ -0.0011841400000000, 0.0000410800000000, -0.0012748000000000 ] - [ -0.0011248200000000, 0.0002209500000000, -0.0013832800000000 ] - [ -0.0006213300000000, -0.0003586000000000, -0.0000742800000000 ] - [ 0.0032488600000000, 0.0011532800000000, -0.0004276100000000 ] - [ 0.0006908400000000, -0.0006944000000000, 0.0006144300000000 ] - [ 0.0009244700000000, -0.0003658700000000, -0.0001348000000000 ] - [ -0.0010989100000000, -0.0003088400000000, -0.0005375500000000 ] - [ -0.0013677600000000, -0.0000612900000000, -0.0009525400000000 ] - [ -0.0007217900000000, -0.0001833500000000, -0.0005091000000000 ] - [ -0.0003254700000000, -0.0011917200000000, -0.0017340900000000 ] - [ -0.0003062700000000, 0.0013067200000000, -0.0018612600000000 ] - [ 0.0006445300000000, -0.0006472700000000, 0.0002957000000000 ] - [ 0.0039586400000000, -0.0007824300000000, 0.0007421800000000 ] - [ 0.0085060200000000, -0.0042983500000000, 0.0194076300000000 ] - [ 0.0008862800000000, -0.0005067700000000, 0.0004836100000000 ] - [ -0.0024675500000000, 0.0008083700000000, 0.0002051300000000 ] - [ -0.0012074800000000, -0.0008708100000000, 0.0001225400000000 ] - [ -0.0007381800000000, -0.0000237900000000, -0.0001232300000000 ]- atom: 28 displacement: [ -0.0099999945830575, 0.0000000000000000, -0.0000104085936198 ] forces: - [ -0.0078483400000000, -0.0099236900000000, -0.0030238200000000 ] - [ -0.0088909300000000, 0.0123202300000000, -0.0042942300000000 ] - [ 0.0004995800000000, -0.0008144500000000, -0.0001925500000000 ] - [ -0.0093499900000000, 0.0036557100000000, -0.0002033000000000 ] - [ -0.0031667200000000, -0.0028129300000000, -0.0010388700000000 ] - [ -0.0007247700000000, 0.0000755300000000, -0.0004254400000000 ] - [ 0.0007489300000000, 0.0028917700000000, -0.0021408000000000 ] - [ -0.0000175800000000, -0.0041400200000000, -0.0125048200000000 ] - [ -0.0003070600000000, -0.0009897800000000, 0.0001232200000000 ] - [ -0.0033019700000000, 0.0003114500000000, 0.0074997300000000 ] - [ 0.0003060100000000, 0.0001422300000000, 0.0006189700000000 ] - [ -0.0002915400000000, -0.0007550200000000, 0.0008819600000000 ] - [ 0.0001955700000000, -0.0000629800000000, -0.0008980600000000 ] - [ 0.0003531100000000, 0.0005303200000000, -0.0008690500000000 ] - [ 0.0003612200000000, -0.0004466900000000, -0.0004234800000000 ] - [ -0.0000606100000000, 0.0004093800000000, -0.0014395800000000 ] - [ -0.0000522400000000, -0.0004983900000000, -0.0010809500000000 ] - [ 0.0002509500000000, -0.0006452300000000, -0.0008036400000000 ] - [ -0.0003137000000000, 0.0002438100000000, 0.0012888000000000 ] - [ -0.0020960600000000, 0.0000563100000000, 0.0040921200000000 ] - [ -0.0007319600000000, -0.0011855400000000, 0.0006877500000000 ] - [ 0.0088518300000000, 0.0027280900000000, -0.0056853600000000 ] - [ 0.0024455500000000, -0.0012849800000000, 0.0009072900000000 ] - [ 0.0006077500000000, -0.0015206400000000, -0.0000984700000000 ] - [ 0.0033232400000000, 0.0024305400000000, 0.0023330800000000 ] - [ -0.0185199800000000, -0.0210061700000000, 0.0383605000000000 ] - [ -0.0007868600000000, -0.0010066200000000, 0.0011834900000000 ] - [ 0.3741119600000000, 0.0745977000000000, 0.0916509900000000 ] - [ 0.0024019800000000, -0.0007655200000000, 0.0011811300000000 ] - [ 0.0024030900000000, 0.0004928600000000, 0.0010336500000000 ] - [ -0.0018373600000000, 0.0015957100000000, 0.0012277100000000 ] - [ -0.0018383600000000, 0.0017716700000000, 0.0010147000000000 ] - [ -0.0002080400000000, 0.0005264100000000, -0.0001004000000000 ] - [ -0.0014135000000000, 0.0003435700000000, -0.0006129100000000 ] - [ -0.0003089400000000, -0.0000843000000000, -0.0008577000000000 ] - [ 0.0007678000000000, -0.0002168300000000, -0.0005086200000000 ] - [ -0.0004169300000000, 0.0001099300000000, 0.0005416800000000 ] - [ -0.0000584500000000, 0.0000030300000000, 0.0004721300000000 ] - [ -0.0006265200000000, -0.0000703000000000, 0.0001339500000000 ] - [ 0.0006179600000000, -0.0009563300000000, -0.0004571500000000 ] - [ 0.0007483100000000, -0.0006688900000000, 0.0005074600000000 ] - [ 0.0004755400000000, -0.0008567900000000, -0.0002262000000000 ] - [ -0.0018686600000000, -0.0008785400000000, -0.0015451700000000 ] - [ -0.0019274800000000, -0.0007817300000000, -0.0016992100000000 ] - [ -0.0001752300000000, -0.0006177800000000, 0.0000790800000000 ] - [ -0.0027525000000000, 0.0000919700000000, -0.0027296300000000 ] - [ -0.0013968200000000, -0.0002722000000000, -0.0014788000000000 ] - [ -0.0008587000000000, 0.0001094400000000, -0.0011513100000000 ] - [ 0.0044122200000000, -0.0008123200000000, 0.0019238400000000 ] - [ 0.0019368400000000, -0.0024466000000000, 0.0012869600000000 ] - [ 0.0011743300000000, 0.0018885100000000, 0.0012444000000000 ] - [ -0.1770801700000000, -0.0239178500000000, -0.1168327500000000 ] - [ -0.0027219100000000, -0.0007186200000000, -0.0011868000000000 ] - [ -0.0019770100000000, 0.0017268700000000, -0.0010106400000000 ] - [ -0.1181135100000000, -0.0390118000000000, 0.0160680400000000 ] - [ -0.0003805700000000, 0.0011196300000000, -0.0000941100000000 ] - [ -0.0014478300000000, -0.0006775900000000, 0.0002738700000000 ] - [ -0.0012228100000000, -0.0036321900000000, -0.0017314500000000 ] - [ 0.0153313700000000, 0.0066734000000000, -0.0071562100000000 ] - [ -0.0004445600000000, 0.0005146400000000, -0.0002348500000000 ] - [ 0.0020598700000000, -0.0002966100000000, -0.0015008900000000 ] - [ 0.0027275200000000, -0.0000577900000000, -0.0012103900000000 ] - [ -0.0000297600000000, 0.0007523600000000, 0.0001359300000000 ] - [ -0.0530386000000000, -0.0025670600000000, 0.0084826900000000 ] - [ -0.0010652600000000, 0.0017474100000000, -0.0000240800000000 ] - [ 0.0000299500000000, 0.0005514300000000, -0.0005759500000000 ] - [ 0.0013026700000000, -0.0011489800000000, -0.0004781200000000 ] - [ 0.0012684400000000, -0.0003971000000000, -0.0002881800000000 ] - [ -0.0003445100000000, 0.0002559700000000, -0.0000717100000000 ] - [ 0.0010390400000000, 0.0000661400000000, -0.0000521900000000 ] - [ 0.0010025900000000, -0.0006026400000000, -0.0000387900000000 ] - [ 0.0003003700000000, 0.0002209400000000, 0.0005235500000000 ] - [ 0.0001754400000000, -0.0000111100000000, -0.0001453800000000 ] - [ -0.0009234200000000, -0.0009629500000000, 0.0000991900000000 ] - [ 0.0003191200000000, 0.0000301000000000, 0.0000556200000000 ] - [ 0.0016967900000000, -0.0019675200000000, 0.0019938300000000 ] - [ 0.0015941200000000, 0.0006825900000000, 0.0005454800000000 ] - [ 0.0003843800000000, 0.0002866500000000, 0.0000511100000000 ] - [ 0.0005110900000000, 0.0002030500000000, 0.0006864400000000 ] - [ 0.0001293900000000, 0.0002621300000000, 0.0005706300000000 ] - [ -0.0004110200000000, 0.0005194900000000, 0.0001017500000000 ] - [ -0.0002195500000000, -0.0001523100000000, -0.0005314500000000 ] - [ -0.0007226100000000, 0.0000288500000000, -0.0008292300000000 ] - [ -0.0002736300000000, 0.0002482800000000, -0.0005196700000000 ] - [ -0.0000088500000000, 0.0002014700000000, 0.0002913100000000 ] - [ -0.0000269200000000, 0.0003811100000000, -0.0001598200000000 ] - [ 0.0001120200000000, 0.0002684200000000, 0.0003347000000000 ] - [ -0.0008747300000000, 0.0001545100000000, 0.0000463600000000 ] - [ -0.0009439000000000, -0.0000874700000000, 0.0015195200000000 ] - [ -0.0006376200000000, 0.0005057200000000, 0.0000899700000000 ] - [ -0.0000823700000000, -0.0003184200000000, 0.0012976600000000 ] - [ -0.0001410500000000, -0.0004985200000000, 0.0014077700000000 ] - [ -0.0006447300000000, 0.0000805800000000, 0.0000951000000000 ] - [ -0.0019775800000000, -0.0014242100000000, 0.0004195500000000 ] - [ 0.0005732000000000, 0.0004168000000000, -0.0006222200000000 ] - [ 0.0003426100000000, 0.0000893600000000, 0.0001219500000000 ] - [ 0.0005015800000000, 0.0002798200000000, 0.0000939500000000 ] - [ 0.0007703800000000, 0.0000300700000000, 0.0005129200000000 ] - [ 0.0001247900000000, 0.0001529500000000, 0.0000667900000000 ] - [ 0.0007444400000000, 0.0012164400000000, 0.0026497100000000 ] - [ 0.0007279300000000, -0.0012809000000000, 0.0027824700000000 ] - [ -0.0002226900000000, 0.0006673300000000, 0.0006162500000000 ] - [ -0.0030671500000000, 0.0013590900000000, -0.0007253600000000 ] - [ -0.0076480500000000, 0.0048205300000000, -0.0192693000000000 ] - [ -0.0000022100000000, 0.0010816900000000, -0.0004605200000000 ] - [ 0.0036908700000000, -0.0003924900000000, -0.0001238100000000 ] - [ 0.0024291900000000, 0.0012849100000000, -0.0000463700000000 ] - [ 0.0019595200000000, 0.0004385100000000, 0.0002011200000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0046723800000000, 0.0029940200000000, 0.0018732000000000 ] - [ -0.0040713700000000, -0.0005145400000000, -0.0016826200000000 ] - [ 0.0001523500000000, 0.0009773600000000, -0.0003003000000000 ] - [ 0.0050394400000000, -0.0029433000000000, -0.0000385400000000 ] - [ 0.0023079800000000, 0.0021573200000000, 0.0002186000000000 ] - [ 0.0002212400000000, 0.0007761900000000, -0.0002470700000000 ] - [ -0.0048972100000000, 0.0046434600000000, -0.0038122800000000 ] - [ 0.0012559400000000, 0.0003268900000000, 0.0114862200000000 ] - [ -0.0003552400000000, 0.0015592700000000, 0.0009095100000000 ] - [ 0.0030296300000000, -0.0008979400000000, -0.0030941200000000 ] - [ -0.0007538500000000, -0.0003163100000000, 0.0010079200000000 ] - [ 0.0001715900000000, 0.0011889200000000, -0.0000251600000000 ] - [ 0.0006894200000000, 0.0003106500000000, -0.0007734600000000 ] - [ 0.0005984300000000, -0.0006832500000000, -0.0008017100000000 ] - [ 0.0002917500000000, 0.0004100600000000, -0.0005457200000000 ] - [ 0.0003102800000000, -0.0007556800000000, -0.0009221600000000 ] - [ 0.0005028700000000, -0.0001538900000000, -0.0005982500000000 ] - [ 0.0002931300000000, 0.0002148800000000, -0.0007540800000000 ] - [ -0.0007905300000000, -0.0007748900000000, 0.0002168700000000 ] - [ 0.0008378600000000, -0.0003962600000000, -0.0021933500000000 ] - [ -0.0003419400000000, 0.0005549400000000, 0.0001220000000000 ] - [ -0.0026193100000000, -0.0030872400000000, 0.0014130900000000 ] - [ -0.0015933200000000, 0.0017066100000000, -0.0007534200000000 ] - [ -0.0002165400000000, 0.0009819000000000, 0.0008201200000000 ] - [ -0.0040271500000000, -0.0004703800000000, 0.0022168500000000 ] - [ 0.0114222000000000, 0.0194443200000000, -0.0179806800000000 ] - [ -0.0003651600000000, 0.0008470200000000, -0.0004899800000000 ] - [ -0.0779658700000000, -0.2174705200000000, 0.0537294100000000 ] - [ 0.0003807400000000, 0.0024144000000000, -0.0004855800000000 ] - [ 0.0016095800000000, 0.0023967200000000, -0.0002692900000000 ] - [ 0.0009052100000000, 0.0003934500000000, 0.0010913600000000 ] - [ 0.0007333200000000, 0.0003909500000000, 0.0009260000000000 ] - [ -0.0003379300000000, 0.0008600700000000, 0.0007156600000000 ] - [ 0.0009036700000000, -0.0000383900000000, -0.0000016300000000 ] - [ 0.0007957100000000, 0.0000860200000000, 0.0001719000000000 ] - [ 0.0003224300000000, 0.0001280600000000, -0.0000285100000000 ] - [ -0.0012557500000000, -0.0001485800000000, -0.0010916800000000 ] - [ -0.0014104800000000, -0.0001968900000000, -0.0010701000000000 ] - [ -0.0008397000000000, 0.0002286600000000, 0.0002155400000000 ] - [ -0.0000927400000000, -0.0009287100000000, -0.0015478100000000 ] - [ 0.0001980100000000, -0.0009016400000000, -0.0010742400000000 ] - [ 0.0000063600000000, -0.0004794800000000, -0.0003149500000000 ] - [ 0.0000168500000000, -0.0005210400000000, 0.0000193200000000 ] - [ -0.0000798100000000, -0.0005316400000000, -0.0001670900000000 ] - [ -0.0002461700000000, -0.0005396800000000, -0.0003356600000000 ] - [ 0.0016677900000000, 0.0002347100000000, 0.0001349700000000 ] - [ 0.0016643000000000, 0.0004843100000000, -0.0001198500000000 ] - [ 0.0009210400000000, 0.0001996900000000, -0.0002638600000000 ] - [ -0.0018131600000000, 0.0001200800000000, -0.0002845700000000 ] - [ -0.0012956000000000, 0.0002262200000000, -0.0004334900000000 ] - [ -0.0005328900000000, -0.0006151900000000, 0.0000191100000000 ] - [ 0.0240149200000000, 0.0588321000000000, 0.0221318300000000 ] - [ 0.0008786300000000, -0.0012432800000000, -0.0002798100000000 ] - [ -0.0008997800000000, -0.0010379300000000, -0.0010785900000000 ] - [ 0.0439054600000000, 0.0710018600000000, -0.0137743400000000 ] - [ -0.0000773000000000, -0.0010903000000000, 0.0005601400000000 ] - [ 0.0010606200000000, -0.0016683500000000, -0.0009730100000000 ] - [ 0.0008721700000000, 0.0013433900000000, -0.0000864200000000 ] - [ -0.0090237300000000, -0.0075519800000000, 0.0028893900000000 ] - [ -0.0008853300000000, -0.0010250800000000, 0.0000224800000000 ] - [ -0.0013647600000000, 0.0003772500000000, -0.0007078200000000 ] - [ -0.0017138700000000, 0.0001136000000000, -0.0005109200000000 ] - [ -0.0008426400000000, -0.0004703400000000, -0.0004735100000000 ] - [ 0.0016871100000000, 0.0743573800000000, -0.0600488000000000 ] - [ 0.0011047700000000, -0.0017911100000000, -0.0011364700000000 ] - [ 0.0004587300000000, -0.0010964900000000, 0.0003164400000000 ] - [ -0.0006508500000000, 0.0004551000000000, -0.0006498300000000 ] - [ -0.0008343000000000, 0.0000701300000000, -0.0006869000000000 ] - [ -0.0000200700000000, -0.0002988600000000, -0.0005488400000000 ] - [ -0.0011189200000000, -0.0007887100000000, 0.0001300200000000 ] - [ -0.0006379600000000, 0.0009683600000000, -0.0001443100000000 ] - [ 0.0000313900000000, -0.0003099100000000, 0.0002437800000000 ] - [ 0.0006111400000000, -0.0010808800000000, 0.0012397600000000 ] - [ 0.0013347500000000, 0.0014690100000000, 0.0008810600000000 ] - [ 0.0005466700000000, -0.0006779400000000, 0.0000531600000000 ] - [ 0.0011878000000000, 0.0009245700000000, -0.0004724900000000 ] - [ 0.0007002800000000, -0.0000575700000000, -0.0000751700000000 ] - [ 0.0010881900000000, -0.0010015900000000, 0.0002153200000000 ] - [ -0.0006442700000000, 0.0003339900000000, 0.0000693700000000 ] - [ -0.0006071500000000, 0.0002534900000000, -0.0002192900000000 ] - [ -0.0003556000000000, 0.0000505200000000, 0.0000430600000000 ] - [ -0.0001121900000000, -0.0000638600000000, 0.0012563500000000 ] - [ 0.0000576500000000, 0.0001225500000000, -0.0000403300000000 ] - [ -0.0001774700000000, -0.0002777500000000, -0.0001698500000000 ] - [ 0.0001059200000000, 0.0003741500000000, 0.0010541100000000 ] - [ 0.0001912900000000, 0.0001212100000000, 0.0012171600000000 ] - [ 0.0004059500000000, -0.0002528900000000, 0.0002845900000000 ] - [ -0.0001603700000000, 0.0001572100000000, 0.0007471700000000 ] - [ -0.0001451200000000, 0.0005456400000000, -0.0003073000000000 ] - [ -0.0005455900000000, 0.0000020100000000, -0.0000298600000000 ] - [ -0.0007828500000000, -0.0001266700000000, 0.0001221000000000 ] - [ -0.0007262500000000, -0.0000388000000000, 0.0002788300000000 ] - [ -0.0006129800000000, -0.0003648700000000, 0.0003661800000000 ] - [ 0.0011169700000000, 0.0009377700000000, 0.0012802000000000 ] - [ 0.0004254700000000, -0.0004755400000000, 0.0009223400000000 ] - [ 0.0007887200000000, -0.0003467700000000, 0.0001015200000000 ] - [ -0.0004410100000000, -0.0001124200000000, -0.0000685600000000 ] - [ -0.0005999500000000, -0.0000083300000000, -0.0000588300000000 ] - [ -0.0006177800000000, -0.0002521100000000, -0.0000108900000000 ] - [ 0.0002654700000000, 0.0001044400000000, 0.0002047000000000 ] - [ 0.0005427900000000, 0.0004766100000000, 0.0003959600000000 ] - [ 0.0005238400000000, -0.0005892000000000, 0.0006020200000000 ] - [ 0.0012962700000000, 0.0000938700000000, -0.0012388600000000 ] - [ 0.0029141500000000, -0.0030612900000000, 0.0103968300000000 ] - [ 0.0005199500000000, -0.0005388000000000, 0.0003186500000000 ] - [ -0.0002935800000000, 0.0008463600000000, 0.0003800300000000 ] - [ -0.0002271900000000, -0.0004919400000000, 0.0002567500000000 ] - [ 0.0004619600000000, -0.0000327500000000, 0.0000032600000000 ]- atom: 28 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0041159000000000, -0.0030101900000000, -0.0026614500000000 ] - [ 0.0046064700000000, 0.0004680800000000, 0.0008914800000000 ] - [ 0.0004347500000000, -0.0010128800000000, -0.0004713100000000 ] - [ -0.0041778300000000, 0.0034224000000000, -0.0008768900000000 ] - [ -0.0014394000000000, -0.0017099200000000, -0.0011392300000000 ] - [ 0.0006561300000000, -0.0003160300000000, -0.0006701800000000 ] - [ 0.0040647800000000, -0.0041923800000000, 0.0047934500000000 ] - [ -0.0020746800000000, 0.0001205900000000, -0.0105012300000000 ] - [ -0.0005078000000000, -0.0010998300000000, 0.0000165700000000 ] - [ -0.0036339000000000, 0.0008798400000000, 0.0038643500000000 ] - [ 0.0001510800000000, 0.0002763400000000, -0.0002322100000000 ] - [ -0.0007732900000000, -0.0012181400000000, 0.0008010400000000 ] - [ -0.0000926200000000, -0.0002721000000000, 0.0000041600000000 ] - [ -0.0000013300000000, 0.0007097500000000, 0.0000315100000000 ] - [ 0.0003027600000000, -0.0003805400000000, -0.0002223700000000 ] - [ 0.0005582700000000, 0.0002971400000000, 0.0000034700000000 ] - [ 0.0003666000000000, -0.0003120000000000, -0.0003184200000000 ] - [ 0.0005766500000000, -0.0006750500000000, -0.0001616700000000 ] - [ -0.0000741700000000, 0.0003217800000000, 0.0006956300000000 ] - [ -0.0017053500000000, -0.0000674800000000, 0.0031167500000000 ] - [ -0.0005250600000000, -0.0010207100000000, 0.0007944100000000 ] - [ 0.0020168800000000, 0.0031310200000000, -0.0006398700000000 ] - [ 0.0009974600000000, -0.0016808900000000, 0.0015142200000000 ] - [ -0.0003827400000000, -0.0009531500000000, -0.0000610500000000 ] - [ 0.0025858600000000, 0.0002680600000000, -0.0017641800000000 ] - [ -0.0126233500000000, -0.0196991900000000, 0.0184263700000000 ] - [ -0.0011044200000000, -0.0010660200000000, 0.0009649300000000 ] - [ 0.0745931100000000, 0.2163321500000000, -0.0544367300000000 ] - [ 0.0000774600000000, -0.0011284200000000, 0.0002428700000000 ] - [ -0.0011892000000000, -0.0011461300000000, 0.0000528800000000 ] - [ -0.0013543400000000, 0.0008842600000000, -0.0008632300000000 ] - [ -0.0011790000000000, 0.0008817200000000, -0.0007038700000000 ] - [ -0.0001107600000000, 0.0004147800000000, -0.0004907600000000 ] - [ 0.0005715800000000, -0.0001805200000000, -0.0004784600000000 ] - [ 0.0006850800000000, -0.0003112100000000, -0.0006564100000000 ] - [ 0.0011592400000000, -0.0003492100000000, -0.0004505200000000 ] - [ -0.0002223100000000, 0.0003741300000000, 0.0015714900000000 ] - [ -0.0000654500000000, 0.0004157800000000, 0.0015466400000000 ] - [ -0.0006334900000000, -0.0000075600000000, 0.0002679400000000 ] - [ 0.0005373800000000, -0.0003435600000000, 0.0013230900000000 ] - [ 0.0002536400000000, -0.0003759900000000, 0.0008473100000000 ] - [ 0.0004429200000000, -0.0007962200000000, 0.0000872600000000 ] - [ -0.0004645900000000, -0.0007523700000000, 0.0002041100000000 ] - [ -0.0003682100000000, -0.0007448000000000, 0.0003972600000000 ] - [ -0.0002072600000000, -0.0007376200000000, 0.0005597000000000 ] - [ -0.0001889200000000, -0.0000150800000000, -0.0006090800000000 ] - [ -0.0001929300000000, -0.0002654800000000, -0.0003600600000000 ] - [ 0.0005536400000000, 0.0000236400000000, -0.0002218700000000 ] - [ 0.0009145500000000, -0.0006972400000000, 0.0002506400000000 ] - [ 0.0004092100000000, -0.0007948400000000, 0.0004058100000000 ] - [ -0.0003523500000000, 0.0000384200000000, -0.0000425000000000 ] - [ -0.0235247000000000, -0.0582177500000000, -0.0221691300000000 ] - [ -0.0012864000000000, 0.0012124700000000, -0.0006203500000000 ] - [ 0.0004965000000000, 0.0010233100000000, 0.0001775500000000 ] - [ -0.0406578400000000, -0.0699957800000000, 0.0133654200000000 ] - [ 0.0006641300000000, 0.0011161300000000, -0.0001044700000000 ] - [ -0.0004731700000000, 0.0017226600000000, 0.0014369300000000 ] - [ -0.0021098400000000, -0.0017722900000000, 0.0000128600000000 ] - [ 0.0078789700000000, 0.0072157700000000, -0.0030295300000000 ] - [ -0.0003427000000000, 0.0006124200000000, -0.0000967300000000 ] - [ 0.0000986100000000, -0.0001044600000000, 0.0007238000000000 ] - [ 0.0004453100000000, 0.0001680200000000, 0.0005321200000000 ] - [ -0.0004221600000000, 0.0007526300000000, 0.0004928600000000 ] - [ -0.0004407400000000, -0.0733329600000000, 0.0605072700000000 ] - [ 0.0001643200000000, 0.0020482000000000, 0.0011114100000000 ] - [ 0.0008136300000000, 0.0013825700000000, -0.0003482000000000 ] - [ 0.0000547100000000, -0.0004298500000000, 0.0002020400000000 ] - [ 0.0002346000000000, -0.0000371700000000, 0.0002437900000000 ] - [ -0.0005786800000000, 0.0003284500000000, 0.0001012300000000 ] - [ 0.0015346300000000, 0.0007586500000000, 0.0007755500000000 ] - [ 0.0010534800000000, -0.0009830000000000, 0.0010523000000000 ] - [ 0.0003855100000000, 0.0002888300000000, 0.0006630700000000 ] - [ 0.0002762400000000, 0.0004913600000000, -0.0012153000000000 ] - [ -0.0004470200000000, -0.0020354600000000, -0.0008525400000000 ] - [ 0.0003410200000000, 0.0001023100000000, -0.0000292900000000 ] - [ 0.0000343700000000, -0.0013442300000000, 0.0005511500000000 ] - [ 0.0005149400000000, -0.0003541500000000, 0.0001505600000000 ] - [ 0.0001275200000000, 0.0005882000000000, -0.0001428900000000 ] - [ -0.0002440900000000, 0.0002409100000000, -0.0000962800000000 ] - [ -0.0002814400000000, 0.0003258900000000, 0.0001925100000000 ] - [ -0.0005348800000000, 0.0005240100000000, -0.0000735700000000 ] - [ -0.0003043600000000, 0.0000837300000000, -0.0021585600000000 ] - [ -0.0004744300000000, -0.0000975000000000, -0.0008681600000000 ] - [ -0.0002380700000000, 0.0002990100000000, -0.0007378700000000 ] - [ 0.0004937500000000, -0.0004086100000000, -0.0006090900000000 ] - [ 0.0004026000000000, -0.0001474800000000, -0.0007687500000000 ] - [ 0.0001902400000000, 0.0002236000000000, 0.0001625100000000 ] - [ -0.0010588200000000, 0.0002553100000000, -0.0008269800000000 ] - [ -0.0010738800000000, -0.0001283600000000, 0.0002309600000000 ] - [ -0.0006775800000000, 0.0004152600000000, -0.0000493800000000 ] - [ -0.0004845000000000, -0.0001544000000000, -0.0001001400000000 ] - [ -0.0005415300000000, -0.0002376300000000, -0.0002623500000000 ] - [ -0.0006524200000000, 0.0000878700000000, -0.0003459600000000 ] - [ 0.0001580400000000, -0.0012165700000000, -0.0013010500000000 ] - [ 0.0008394800000000, 0.0002002600000000, -0.0009401500000000 ] - [ 0.0004763800000000, 0.0000686400000000, -0.0001177700000000 ] - [ -0.0001569500000000, 0.0000813400000000, -0.0003767700000000 ] - [ 0.0000032300000000, -0.0000196700000000, -0.0003909900000000 ] - [ 0.0000250500000000, 0.0002260400000000, -0.0004377300000000 ] - [ 0.0001506000000000, -0.0000889400000000, 0.0007049100000000 ] - [ -0.0001267200000000, -0.0004488000000000, 0.0005084600000000 ] - [ -0.0001042800000000, 0.0006140500000000, 0.0003086500000000 ] - [ -0.0004151500000000, 0.0004772200000000, 0.0012848200000000 ] - [ -0.0020475900000000, 0.0036498700000000, -0.0103634300000000 ] - [ 0.0003656400000000, 0.0011172700000000, -0.0002864900000000 ] - [ 0.0015106900000000, -0.0004348500000000, -0.0003078900000000 ] - [ 0.0014514400000000, 0.0009123000000000, -0.0001820600000000 ] - [ 0.0007594800000000, 0.0004482800000000, 0.0000753200000000 ]- atom: 28 displacement: [ -0.0026821762645891, 0.0000000000000000, 0.0096335834706341 ] forces: - [ 0.0023513700000000, 0.0049255500000000, -0.0029722100000000 ] - [ 0.0050540800000000, -0.0051373200000000, -0.0023402500000000 ] - [ 0.0001522100000000, -0.0008086700000000, -0.0013015800000000 ] - [ -0.0029334200000000, 0.0028371300000000, -0.0029254000000000 ] - [ -0.0006747900000000, -0.0020637800000000, -0.0022822100000000 ] - [ 0.0006127800000000, 0.0004443800000000, -0.0019609800000000 ] - [ 0.0086974400000000, -0.0114207500000000, 0.0044139600000000 ] - [ 0.0104539700000000, 0.0131268000000000, 0.0009150600000000 ] - [ -0.0004816400000000, -0.0006887600000000, -0.0004327500000000 ] - [ -0.0147403900000000, 0.0004005500000000, 0.0118839700000000 ] - [ -0.0011197700000000, 0.0017857500000000, -0.0000002700000000 ] - [ -0.0017380800000000, -0.0029059000000000, 0.0006265100000000 ] - [ -0.0005794000000000, -0.0007528000000000, 0.0015065700000000 ] - [ -0.0007346800000000, 0.0011579100000000, 0.0016978100000000 ] - [ 0.0002527900000000, -0.0003134500000000, 0.0004723900000000 ] - [ 0.0014687300000000, 0.0004408300000000, 0.0026597600000000 ] - [ 0.0009189200000000, -0.0000278600000000, 0.0011838000000000 ] - [ 0.0010948600000000, -0.0010306300000000, 0.0015133600000000 ] - [ -0.0009579800000000, 0.0005288200000000, 0.0027516700000000 ] - [ -0.0019489500000000, -0.0007319200000000, 0.0043387000000000 ] - [ -0.0003699500000000, -0.0007862700000000, 0.0014463000000000 ] - [ 0.0008562000000000, 0.0035440300000000, 0.0146935900000000 ] - [ 0.0004783700000000, -0.0032771700000000, 0.0021184800000000 ] - [ -0.0002269500000000, 0.0010095400000000, 0.0009115800000000 ] - [ -0.0012447200000000, 0.0038131400000000, -0.0046441200000000 ] - [ -0.0220882800000000, -0.0139587500000000, 0.0197177900000000 ] - [ -0.0009531500000000, -0.0003643600000000, -0.0002558200000000 ] - [ 0.0194400900000000, 0.0757212200000000, -0.4609863800000000 ] - [ -0.0002877800000000, 0.0001022900000000, -0.0046006500000000 ] - [ -0.0004297600000000, 0.0002514500000000, -0.0046377000000000 ] - [ -0.0015163300000000, 0.0001091800000000, -0.0043857400000000 ] - [ -0.0017234400000000, -0.0000030200000000, -0.0044443000000000 ] - [ -0.0000094800000000, 0.0000254400000000, -0.0018763300000000 ] - [ 0.0037427100000000, -0.0011685100000000, -0.0007344100000000 ] - [ 0.0021966900000000, -0.0007825500000000, -0.0005969500000000 ] - [ 0.0030871700000000, -0.0007233500000000, -0.0006932800000000 ] - [ 0.0009014200000000, 0.0014588800000000, 0.0050985800000000 ] - [ 0.0008055400000000, 0.0014275200000000, 0.0045535700000000 ] - [ -0.0006424800000000, 0.0002593000000000, 0.0010856900000000 ] - [ 0.0006563200000000, 0.0006590400000000, 0.0050293000000000 ] - [ -0.0002421400000000, 0.0002827600000000, 0.0025015400000000 ] - [ 0.0003975300000000, -0.0005028000000000, 0.0018362700000000 ] - [ 0.0009249400000000, -0.0007921400000000, 0.0028567900000000 ] - [ 0.0010549600000000, -0.0009508000000000, 0.0035759000000000 ] - [ -0.0001841200000000, -0.0010652000000000, 0.0019158300000000 ] - [ 0.0013030200000000, -0.0005197000000000, 0.0019284800000000 ] - [ 0.0007400200000000, -0.0003624600000000, 0.0012571200000000 ] - [ 0.0011723400000000, -0.0001864500000000, 0.0006659500000000 ] - [ -0.0021899100000000, -0.0003327400000000, -0.0017764000000000 ] - [ -0.0014232600000000, 0.0016547300000000, -0.0010227400000000 ] - [ -0.0014091400000000, -0.0013971100000000, -0.0008930500000000 ] - [ 0.0555254200000000, 0.0132618600000000, 0.1215525000000000 ] - [ 0.0006425000000000, 0.0019171000000000, 0.0018238800000000 ] - [ 0.0013680300000000, -0.0005476300000000, 0.0018716800000000 ] - [ -0.0458870200000000, -0.0211250800000000, 0.0610050300000000 ] - [ -0.0000329700000000, 0.0005310700000000, 0.0016135600000000 ] - [ -0.0009913600000000, 0.0000345700000000, 0.0045053000000000 ] - [ -0.0001104700000000, -0.0022274600000000, 0.0009028700000000 ] - [ 0.0088000300000000, 0.0025696600000000, -0.0032285700000000 ] - [ -0.0005683400000000, 0.0002504200000000, 0.0002423900000000 ] - [ -0.0009488800000000, -0.0000001900000000, 0.0039071300000000 ] - [ -0.0009223200000000, 0.0007106800000000, 0.0039184900000000 ] - [ -0.0005943100000000, 0.0008395900000000, 0.0017573600000000 ] - [ -0.0192587600000000, -0.0618964900000000, 0.2543304500000000 ] - [ 0.0007443000000000, -0.0014983900000000, 0.0034024000000000 ] - [ 0.0008699600000000, 0.0020569800000000, 0.0029463600000000 ] - [ -0.0013828400000000, 0.0002057400000000, 0.0019200200000000 ] - [ -0.0005248000000000, 0.0002512400000000, 0.0014849000000000 ] - [ -0.0013970600000000, 0.0006700300000000, 0.0011482100000000 ] - [ 0.0032902600000000, 0.0019462100000000, 0.0020138400000000 ] - [ 0.0029796100000000, -0.0019653900000000, 0.0025601200000000 ] - [ 0.0008717500000000, 0.0003185200000000, 0.0011848300000000 ] - [ 0.0002030400000000, 0.0023872700000000, -0.0052241200000000 ] - [ -0.0007739600000000, -0.0039893300000000, -0.0038814200000000 ] - [ 0.0001958100000000, -0.0000808200000000, -0.0005888500000000 ] - [ -0.0036051500000000, -0.0006895300000000, -0.0008756900000000 ] - [ -0.0013139300000000, -0.0018590500000000, -0.0003913200000000 ] - [ -0.0021772700000000, 0.0031785200000000, -0.0009650900000000 ] - [ -0.0013602500000000, 0.0004063700000000, -0.0011968500000000 ] - [ -0.0007722100000000, 0.0003608800000000, -0.0003775400000000 ] - [ -0.0011975800000000, 0.0006082300000000, -0.0006333400000000 ] - [ -0.0003768900000000, 0.0004426300000000, -0.0055640800000000 ] - [ -0.0004078600000000, -0.0003330700000000, -0.0017649400000000 ] - [ -0.0003971300000000, 0.0005279700000000, -0.0017559500000000 ] - [ 0.0013094900000000, -0.0015224900000000, -0.0031640900000000 ] - [ 0.0010776000000000, -0.0010645800000000, -0.0028525700000000 ] - [ 0.0006028000000000, -0.0000227500000000, -0.0007585500000000 ] - [ -0.0018821700000000, 0.0004168400000000, -0.0028902100000000 ] - [ -0.0017444300000000, -0.0003872400000000, -0.0016227400000000 ] - [ -0.0006916000000000, 0.0003551500000000, -0.0005324100000000 ] - [ -0.0008465300000000, 0.0001303300000000, -0.0022555600000000 ] - [ -0.0008171500000000, 0.0000685100000000, -0.0028502900000000 ] - [ -0.0006866900000000, 0.0002693400000000, -0.0015158900000000 ] - [ 0.0014578500000000, -0.0014489600000000, -0.0048520300000000 ] - [ 0.0011109800000000, 0.0000626500000000, -0.0024189600000000 ] - [ 0.0006781400000000, -0.0004714900000000, -0.0016800700000000 ] - [ -0.0005187500000000, -0.0000574000000000, -0.0013048800000000 ] - [ -0.0002474500000000, 0.0002118100000000, -0.0020922800000000 ] - [ 0.0001462600000000, 0.0004785600000000, -0.0015939700000000 ] - [ -0.0011658400000000, -0.0013226600000000, -0.0014106500000000 ] - [ -0.0015963800000000, 0.0006984600000000, -0.0020723400000000 ] - [ -0.0004859400000000, 0.0005048600000000, -0.0002882900000000 ] - [ 0.0024571800000000, -0.0036887400000000, 0.0001943900000000 ] - [ 0.0013890900000000, 0.0052538500000000, -0.0095338500000000 ] - [ 0.0007780900000000, 0.0007239800000000, 0.0003374700000000 ] - [ 0.0002187700000000, -0.0004609000000000, -0.0010973100000000 ] - [ 0.0007117800000000, 0.0009620800000000, -0.0005348500000000 ] - [ 0.0002910500000000, 0.0001366500000000, -0.0002464600000000 ]- atom: 28 displacement: [ 0.0026821762645891, 0.0000000000000000, -0.0096335834706341 ] forces: - [ -0.0017551700000000, -0.0049454800000000, 0.0022058500000000 ] - [ -0.0044430300000000, 0.0050899100000000, 0.0015921700000000 ] - [ 0.0004421700000000, 0.0007732400000000, 0.0005326300000000 ] - [ 0.0037875100000000, -0.0023594100000000, 0.0020027000000000 ] - [ 0.0015383200000000, 0.0025103900000000, 0.0013555300000000 ] - [ 0.0002573900000000, 0.0000172800000000, 0.0010399700000000 ] - [ -0.0095228800000000, 0.0118187600000000, -0.0034861600000000 ] - [ -0.0112460100000000, -0.0125777000000000, -0.0000087200000000 ] - [ -0.0003887900000000, 0.0011516100000000, 0.0013454200000000 ] - [ 0.0140445200000000, -0.0004506500000000, -0.0110006800000000 ] - [ 0.0005215800000000, -0.0018082300000000, 0.0007610000000000 ] - [ 0.0011422300000000, 0.0028675400000000, 0.0001378700000000 ] - [ 0.0011696000000000, 0.0007780500000000, -0.0022720600000000 ] - [ 0.0013238000000000, -0.0011207500000000, -0.0024624500000000 ] - [ 0.0003414100000000, 0.0003460900000000, -0.0012396500000000 ] - [ -0.0005970800000000, -0.0009026000000000, -0.0035683900000000 ] - [ -0.0000477300000000, -0.0004302100000000, -0.0020949800000000 ] - [ -0.0002244600000000, 0.0005666100000000, -0.0024278000000000 ] - [ 0.0000973500000000, -0.0009906100000000, -0.0018269900000000 ] - [ 0.0010886600000000, 0.0002734200000000, -0.0034024400000000 ] - [ -0.0004967200000000, 0.0003225400000000, -0.0005226300000000 ] - [ -0.0014859700000000, -0.0035293300000000, -0.0140146000000000 ] - [ -0.0010769200000000, 0.0033105900000000, -0.0013424600000000 ] - [ -0.0003719400000000, -0.0009822800000000, -0.0001385300000000 ] - [ -0.0002223700000000, -0.0040282400000000, 0.0051572200000000 ] - [ 0.0208840100000000, 0.0139659500000000, -0.0191030200000000 ] - [ -0.0005220500000000, 0.0001414900000000, 0.0007401500000000 ] - [ -0.0181152900000000, -0.0695426900000000, 0.4450226300000000 ] - [ 0.0007348300000000, 0.0011630800000000, 0.0043569700000000 ] - [ 0.0008749400000000, 0.0010343200000000, 0.0043982300000000 ] - [ 0.0010576500000000, 0.0011664900000000, 0.0045876300000000 ] - [ 0.0012678000000000, 0.0012740200000000, 0.0046451800000000 ] - [ -0.0004406700000000, 0.0012485600000000, 0.0020932300000000 ] - [ -0.0022532800000000, 0.0009398500000000, 0.0002455900000000 ] - [ -0.0007098500000000, 0.0005552700000000, 0.0001120700000000 ] - [ -0.0016078700000000, 0.0005000300000000, 0.0002092400000000 ] - [ -0.0023691300000000, -0.0012367900000000, -0.0046117700000000 ] - [ -0.0022684500000000, -0.0012011400000000, -0.0040500100000000 ] - [ -0.0008332700000000, -0.0000379400000000, -0.0006037900000000 ] - [ -0.0001959800000000, -0.0019376400000000, -0.0052470900000000 ] - [ 0.0006873600000000, -0.0015536200000000, -0.0027191300000000 ] - [ 0.0000537900000000, -0.0007731600000000, -0.0020586900000000 ] - [ -0.0013773200000000, -0.0004849200000000, -0.0026252800000000 ] - [ -0.0015084300000000, -0.0003294300000000, -0.0033403300000000 ] - [ -0.0002677000000000, -0.0002129600000000, -0.0016835300000000 ] - [ 0.0001789500000000, 0.0007356800000000, -0.0023887600000000 ] - [ 0.0007367600000000, 0.0005806800000000, -0.0017279100000000 ] - [ 0.0003069300000000, 0.0004052000000000, -0.0011397000000000 ] - [ 0.0012865100000000, -0.0002440800000000, 0.0017334700000000 ] - [ 0.0005320700000000, -0.0022200600000000, 0.0009892200000000 ] - [ 0.0005193500000000, 0.0008139400000000, 0.0008614100000000 ] - [ -0.0588642900000000, -0.0136803500000000, -0.1235894800000000 ] - [ -0.0010561200000000, -0.0019285500000000, -0.0027304000000000 ] - [ -0.0017820200000000, 0.0005177000000000, -0.0027810700000000 ] - [ 0.0484071900000000, 0.0224279300000000, -0.0608686500000000 ] - [ 0.0006293600000000, -0.0004991300000000, -0.0011626400000000 ] - [ 0.0015919900000000, -0.0000154300000000, -0.0040589200000000 ] - [ -0.0011144000000000, 0.0018054300000000, -0.0009881400000000 ] - [ -0.0099122700000000, -0.0029324700000000, 0.0030629800000000 ] - [ -0.0006521100000000, -0.0006624000000000, -0.0003200200000000 ] - [ -0.0003194800000000, 0.0002756300000000, -0.0038737900000000 ] - [ -0.0003459900000000, -0.0004311700000000, -0.0038832600000000 ] - [ -0.0006715900000000, -0.0005595000000000, -0.0017345500000000 ] - [ 0.0203543000000000, 0.0561625400000000, -0.2371899500000000 ] - [ 0.0005245000000000, 0.0017718300000000, -0.0033973700000000 ] - [ 0.0003981300000000, -0.0017791200000000, -0.0029500600000000 ] - [ 0.0007832500000000, -0.0001750500000000, -0.0023556600000000 ] - [ -0.0000738700000000, -0.0002197200000000, -0.0019210500000000 ] - [ 0.0007981000000000, -0.0006394000000000, -0.0015910800000000 ] - [ -0.0028520800000000, -0.0019564300000000, -0.0010918100000000 ] - [ -0.0025444500000000, 0.0019324600000000, -0.0016359300000000 ] - [ -0.0004491600000000, -0.0003419000000000, -0.0002697500000000 ] - [ 0.0006720900000000, -0.0029581400000000, 0.0052401300000000 ] - [ 0.0016511300000000, 0.0033875900000000, 0.0038806100000000 ] - [ 0.0006883600000000, -0.0004968800000000, 0.0006128100000000 ] - [ 0.0048046400000000, 0.0002815400000000, 0.0009504300000000 ] - [ 0.0025183100000000, 0.0014295100000000, 0.0004655900000000 ] - [ 0.0033917500000000, -0.0035895100000000, 0.0010425900000000 ] - [ 0.0004718400000000, 0.0001725500000000, 0.0011709700000000 ] - [ -0.0001154600000000, 0.0002167400000000, 0.0003526200000000 ] - [ 0.0003135700000000, -0.0000286400000000, 0.0006101100000000 ] - [ -0.0000450900000000, -0.0004140000000000, 0.0046315400000000 ] - [ -0.0000116400000000, 0.0003532300000000, 0.0008511000000000 ] - [ -0.0000242900000000, -0.0005028900000000, 0.0008430300000000 ] - [ -0.0007174700000000, 0.0014960900000000, 0.0036070700000000 ] - [ -0.0004793900000000, 0.0010296400000000, 0.0032840700000000 ] - [ -0.0000065300000000, -0.0000055800000000, 0.0012038200000000 ] - [ 0.0006571800000000, -0.0000006300000000, 0.0028089300000000 ] - [ 0.0005175900000000, 0.0008005700000000, 0.0015364700000000 ] - [ -0.0005283600000000, 0.0000588100000000, 0.0004552000000000 ] - [ -0.0004185700000000, -0.0004047300000000, 0.0022662300000000 ] - [ -0.0004481500000000, -0.0003435500000000, 0.0028567000000000 ] - [ -0.0005789600000000, -0.0005443700000000, 0.0015258700000000 ] - [ -0.0002032800000000, 0.0011681900000000, 0.0048316500000000 ] - [ 0.0001561100000000, -0.0003404300000000, 0.0023964900000000 ] - [ 0.0005877800000000, 0.0001965300000000, 0.0016618400000000 ] - [ -0.0000741400000000, 0.0000310400000000, 0.0008524900000000 ] - [ -0.0003449800000000, -0.0002360200000000, 0.0016339800000000 ] - [ -0.0007384900000000, -0.0005043300000000, 0.0011395100000000 ] - [ 0.0015919800000000, 0.0013488400000000, 0.0023137400000000 ] - [ 0.0020253000000000, -0.0006801100000000, 0.0029736300000000 ] - [ 0.0009077700000000, -0.0004803300000000, 0.0011961400000000 ] - [ -0.0015818700000000, 0.0042864300000000, -0.0001789400000000 ] - [ -0.0005445700000000, -0.0047109000000000, 0.0095248000000000 ] - [ 0.0001059800000000, -0.0001451100000000, -0.0003167400000000 ] - [ 0.0009926400000000, 0.0008712000000000, 0.0011628400000000 ] - [ 0.0005061800000000, -0.0005449100000000, 0.0006051400000000 ] - [ 0.0009249300000000, 0.0002789800000000, 0.0003202800000000 ]- atom: 49 displacement: [ 0.0099999945830575, 0.0000000000000000, 0.0000104085936198 ] forces: - [ 0.0062348600000000, -0.0017748200000000, 0.0025243200000000 ] - [ 0.0067409300000000, 0.0024271200000000, 0.0027778200000000 ] - [ 0.0008291800000000, 0.0000345800000000, -0.0002784600000000 ] - [ 0.0084644700000000, -0.0004622200000000, 0.0030483700000000 ] - [ 0.0012059300000000, 0.0013921000000000, 0.0000652100000000 ] - [ 0.0012626800000000, -0.0007498500000000, -0.0000106600000000 ] - [ -0.0012032800000000, 0.0000173600000000, 0.0001718700000000 ] - [ -0.0011863100000000, 0.0004962800000000, 0.0001859000000000 ] - [ -0.0006965100000000, 0.0002271600000000, 0.0000860000000000 ] - [ -0.0001117100000000, 0.0000382000000000, -0.0010873300000000 ] - [ -0.0001929000000000, -0.0000371700000000, -0.0003978500000000 ] - [ -0.0002288000000000, 0.0000310400000000, -0.0003574100000000 ] - [ 0.0000458600000000, -0.0002379200000000, -0.0000890800000000 ] - [ 0.0002399900000000, 0.0001795600000000, -0.0003206800000000 ] - [ 0.0001602400000000, 0.0000796500000000, -0.0004318200000000 ] - [ 0.0016476700000000, -0.0006025700000000, -0.0022940200000000 ] - [ 0.0007222600000000, 0.0001842200000000, -0.0005722700000000 ] - [ 0.0008481600000000, -0.0004437800000000, -0.0004146200000000 ] - [ -0.0045339900000000, -0.0066943800000000, -0.0013455800000000 ] - [ -0.0041491600000000, 0.0056081900000000, -0.0013404100000000 ] - [ -0.0005134800000000, -0.0001736400000000, 0.0006922500000000 ] - [ -0.0074588400000000, 0.0002243600000000, 0.0037309400000000 ] - [ -0.0018657500000000, -0.0005483200000000, 0.0013529900000000 ] - [ -0.0017390200000000, 0.0005764600000000, 0.0012171900000000 ] - [ -0.0042495700000000, -0.0011830300000000, 0.0004574800000000 ] - [ -0.0042659800000000, -0.0010658800000000, 0.0004354400000000 ] - [ -0.0014847000000000, -0.0003194500000000, 0.0004299100000000 ] - [ -0.0046363100000000, -0.0007284000000000, -0.0032786600000000 ] - [ -0.0013890400000000, 0.0005469600000000, -0.0015638900000000 ] - [ -0.0021500800000000, -0.0002149100000000, -0.0017915900000000 ] - [ 0.0011429000000000, -0.0002497000000000, -0.0007633300000000 ] - [ 0.0000417600000000, 0.0004694700000000, -0.0000593200000000 ] - [ -0.0001005700000000, 0.0005346100000000, -0.0001095300000000 ] - [ 0.0008033000000000, 0.0001455500000000, 0.0003556800000000 ] - [ 0.0006576100000000, -0.0000567000000000, -0.0002696400000000 ] - [ 0.0007904100000000, -0.0001961400000000, -0.0003368300000000 ] - [ -0.0006892500000000, -0.0005390400000000, -0.0011185000000000 ] - [ -0.0010656400000000, -0.0000441100000000, -0.0005802300000000 ] - [ -0.0007351100000000, -0.0000532800000000, -0.0001773400000000 ] - [ -0.0007277500000000, -0.0004367100000000, -0.0013252000000000 ] - [ -0.0003468000000000, -0.0004740300000000, -0.0006113300000000 ] - [ 0.0001953100000000, -0.0007268200000000, -0.0009037000000000 ] - [ 0.0032950600000000, 0.0002137200000000, 0.0031883500000000 ] - [ 0.0079531500000000, 0.0018937700000000, 0.0033496600000000 ] - [ 0.0002217300000000, -0.0005587500000000, 0.0005861200000000 ] - [ 0.1263115600000000, -0.0218651000000000, 0.1010860200000000 ] - [ 0.0028936900000000, 0.0004861700000000, 0.0009727800000000 ] - [ 0.0029896900000000, -0.0001442400000000, 0.0010596600000000 ] - [ -0.1849984100000000, 0.0175837200000000, -0.1518362700000000 ] - [ -0.0025015400000000, 0.0008940500000000, -0.0013988200000000 ] - [ -0.0025015100000000, -0.0014006200000000, -0.0014888300000000 ] - [ 0.0066240400000000, 0.0005606400000000, 0.0032390300000000 ] - [ 0.0022626200000000, 0.0021591400000000, 0.0001208100000000 ] - [ 0.0031903300000000, -0.0023485600000000, 0.0002335400000000 ] - [ 0.0038625200000000, 0.0012782600000000, -0.0002970800000000 ] - [ 0.0013738300000000, 0.0002678100000000, 0.0002011200000000 ] - [ 0.0022585600000000, 0.0012025600000000, -0.0005094200000000 ] - [ 0.0022679600000000, 0.0026467000000000, -0.0003968900000000 ] - [ 0.0024273000000000, -0.0019725100000000, -0.0007251300000000 ] - [ -0.0000814100000000, -0.0000905000000000, -0.0001676800000000 ] - [ -0.0037233600000000, 0.0009388100000000, 0.0009723600000000 ] - [ -0.0037832000000000, -0.0010817000000000, 0.0003189800000000 ] - [ -0.0010657600000000, 0.0001468900000000, 0.0002248500000000 ] - [ 0.0018280900000000, 0.0001568600000000, 0.0020519700000000 ] - [ 0.0010374800000000, 0.0001122200000000, 0.0008990300000000 ] - [ 0.0011031700000000, 0.0002474400000000, 0.0009247400000000 ] - [ -0.0012792700000000, 0.0011493800000000, -0.0010808400000000 ] - [ -0.0006210500000000, 0.0001234800000000, -0.0001041800000000 ] - [ -0.0004388700000000, 0.0001417300000000, -0.0001374200000000 ] - [ -0.0004671500000000, 0.0000793600000000, 0.0006539900000000 ] - [ -0.0001437800000000, 0.0000360100000000, 0.0005701800000000 ] - [ 0.0001401500000000, -0.0000116700000000, 0.0006021900000000 ] - [ 0.0007999800000000, -0.0001134700000000, 0.0009091000000000 ] - [ 0.0008011200000000, -0.0001696500000000, 0.0006769000000000 ] - [ 0.0005237800000000, -0.0002540400000000, 0.0003530900000000 ] - [ 0.0008400600000000, -0.0002126000000000, -0.0000332000000000 ] - [ 0.0007077600000000, -0.0003001300000000, 0.0001597500000000 ] - [ 0.0006546300000000, -0.0000705900000000, 0.0001014900000000 ] - [ -0.0008416100000000, 0.0002078500000000, -0.0001948200000000 ] - [ -0.0004382800000000, 0.0002242400000000, 0.0000987800000000 ] - [ -0.0004422200000000, 0.0003196800000000, 0.0000531100000000 ] - [ 0.0005572400000000, -0.0000995100000000, 0.0005276200000000 ] - [ 0.0001904700000000, -0.0000785700000000, 0.0000186100000000 ] - [ 0.0000460800000000, -0.0000139700000000, 0.0000348000000000 ] - [ 0.0007409200000000, 0.0001778900000000, 0.0014685200000000 ] - [ 0.0004918500000000, -0.0003353100000000, 0.0009442200000000 ] - [ 0.0001607300000000, 0.0001526500000000, 0.0005376400000000 ] - [ -0.0007606600000000, 0.0006237400000000, 0.0004765100000000 ] - [ -0.0005539300000000, -0.0001212200000000, 0.0005077600000000 ] - [ -0.0006628100000000, 0.0001723200000000, 0.0001395700000000 ] - [ -0.0015738800000000, 0.0003627000000000, -0.0015829300000000 ] - [ -0.0025289000000000, -0.0013147000000000, -0.0004095600000000 ] - [ -0.0007683000000000, -0.0001751500000000, -0.0003100500000000 ] - [ 0.0033679600000000, 0.0001568100000000, 0.0004111000000000 ] - [ 0.0016309500000000, -0.0010366900000000, 0.0003382700000000 ] - [ 0.0017162100000000, 0.0010841000000000, 0.0005353700000000 ] - [ -0.0021022400000000, 0.0001077400000000, -0.0005179800000000 ] - [ -0.0150606400000000, -0.0028548000000000, 0.0054591000000000 ] - [ -0.0008625300000000, -0.0001361700000000, -0.0004581700000000 ] - [ 0.0004761200000000, -0.0031245900000000, -0.0033556700000000 ] - [ -0.0005548400000000, 0.0031945600000000, -0.0056662400000000 ] - [ -0.0000004800000000, -0.0000625900000000, -0.0000123100000000 ] - [ 0.0030762300000000, -0.0000639900000000, -0.0000074400000000 ] - [ 0.0029887500000000, 0.0006261600000000, 0.0000585700000000 ] - [ 0.0010636800000000, 0.0002793000000000, -0.0001553600000000 ] - [ 0.0517880200000000, 0.0050561100000000, 0.0411406400000000 ] - [ -0.0009873200000000, -0.0012977000000000, -0.0005959100000000 ] - [ -0.0012325300000000, 0.0010445300000000, -0.0004657800000000 ]- atom: 49 displacement: [ -0.0099999945830575, 0.0000000000000000, -0.0000104085936198 ] forces: - [ -0.0055320200000000, 0.0015327200000000, -0.0031802000000000 ] - [ -0.0060606200000000, -0.0022613200000000, -0.0034254800000000 ] - [ -0.0002309400000000, -0.0000651400000000, -0.0004870600000000 ] - [ -0.0080289600000000, 0.0009142000000000, -0.0036625500000000 ] - [ -0.0003415300000000, -0.0009283300000000, -0.0009813400000000 ] - [ -0.0003990900000000, 0.0012073000000000, -0.0009070500000000 ] - [ 0.0003312300000000, 0.0004463000000000, 0.0007400900000000 ] - [ 0.0003140300000000, -0.0000386000000000, 0.0007238300000000 ] - [ -0.0001745800000000, 0.0002356100000000, 0.0008294600000000 ] - [ -0.0004790500000000, -0.0000714000000000, 0.0018484000000000 ] - [ -0.0004003100000000, 0.0000058000000000, 0.0011625000000000 ] - [ -0.0003641800000000, -0.0000612300000000, 0.0011228800000000 ] - [ 0.0005529500000000, 0.0002683300000000, -0.0006793600000000 ] - [ 0.0003645700000000, -0.0001487300000000, -0.0004541700000000 ] - [ 0.0004361700000000, -0.0000457000000000, -0.0003375600000000 ] - [ -0.0007912300000000, 0.0001227400000000, 0.0013455700000000 ] - [ 0.0001414000000000, -0.0006325600000000, -0.0003547100000000 ] - [ 0.0000185700000000, -0.0000182800000000, -0.0005057700000000 ] - [ 0.0036594000000000, 0.0062483900000000, 0.0022618800000000 ] - [ 0.0032625600000000, -0.0060845400000000, 0.0022631900000000 ] - [ -0.0003589700000000, -0.0002851400000000, 0.0002257800000000 ] - [ 0.0068368400000000, -0.0001956700000000, -0.0029334100000000 ] - [ 0.0012731700000000, 0.0005782400000000, -0.0005779100000000 ] - [ 0.0011453800000000, -0.0005394700000000, -0.0004450000000000 ] - [ 0.0027695200000000, 0.0009625600000000, 0.0000218400000000 ] - [ 0.0027834800000000, 0.0008389000000000, 0.0000513000000000 ] - [ 0.0000070300000000, 0.0000973300000000, 0.0000532100000000 ] - [ 0.0050701000000000, 0.0020004200000000, 0.0030344300000000 ] - [ 0.0018372100000000, 0.0007276800000000, 0.0013367400000000 ] - [ 0.0025989700000000, 0.0014912100000000, 0.0015610000000000 ] - [ -0.0015948600000000, 0.0015343800000000, 0.0010005900000000 ] - [ -0.0004909800000000, 0.0008070500000000, 0.0002907700000000 ] - [ -0.0003497200000000, 0.0007411100000000, 0.0003343300000000 ] - [ 0.0006685100000000, -0.0003679100000000, -0.0008437400000000 ] - [ 0.0008144300000000, -0.0001645300000000, -0.0002153900000000 ] - [ 0.0006823600000000, -0.0000251200000000, -0.0001462700000000 ] - [ -0.0007924200000000, 0.0007635500000000, 0.0016030900000000 ] - [ -0.0004181100000000, 0.0002664800000000, 0.0010606900000000 ] - [ -0.0007433700000000, 0.0002756700000000, 0.0006595400000000 ] - [ 0.0011820100000000, -0.0008376200000000, 0.0011104900000000 ] - [ 0.0007970300000000, -0.0008012500000000, 0.0003886700000000 ] - [ 0.0002541300000000, -0.0005478400000000, 0.0006822300000000 ] - [ -0.0037265500000000, -0.0014956400000000, -0.0029586200000000 ] - [ -0.0082363700000000, -0.0030910000000000, -0.0031425200000000 ] - [ -0.0006678800000000, -0.0007149600000000, -0.0003580300000000 ] - [ -0.1267137200000000, 0.0232266400000000, -0.1070107500000000 ] - [ -0.0014173900000000, -0.0002588100000000, -0.0014509100000000 ] - [ -0.0015204800000000, 0.0003533300000000, -0.0015371700000000 ] - [ 0.1868221800000000, -0.0190635900000000, 0.1572540100000000 ] - [ 0.0016085500000000, -0.0014734300000000, 0.0013647300000000 ] - [ 0.0016083100000000, 0.0008277200000000, 0.0014568600000000 ] - [ -0.0069833000000000, -0.0005802700000000, -0.0041102000000000 ] - [ -0.0026717100000000, -0.0021762300000000, -0.0010304900000000 ] - [ -0.0035976400000000, 0.0023187400000000, -0.0011431600000000 ] - [ -0.0032567300000000, -0.0012412300000000, 0.0007439300000000 ] - [ -0.0007743800000000, -0.0002379500000000, 0.0002473200000000 ] - [ -0.0016596100000000, -0.0011736800000000, 0.0009592000000000 ] - [ -0.0034827500000000, -0.0030640200000000, 0.0003234200000000 ] - [ -0.0036394800000000, 0.0015619400000000, 0.0006495200000000 ] - [ -0.0011373900000000, -0.0003250800000000, 0.0000918800000000 ] - [ 0.0024580200000000, -0.0006526500000000, -0.0009767200000000 ] - [ 0.0025139200000000, 0.0013518800000000, -0.0003188900000000 ] - [ -0.0002024600000000, 0.0001313900000000, -0.0002055800000000 ] - [ -0.0005574000000000, 0.0001194200000000, -0.0020534200000000 ] - [ 0.0002301700000000, 0.0001669300000000, -0.0009155000000000 ] - [ 0.0001639700000000, 0.0000289000000000, -0.0009389400000000 ] - [ 0.0006871700000000, -0.0011229300000000, 0.0006343800000000 ] - [ 0.0000264300000000, -0.0000950000000000, -0.0003446700000000 ] - [ -0.0001584000000000, -0.0001123900000000, -0.0003107400000000 ] - [ 0.0008798300000000, -0.0001039700000000, 0.0002508800000000 ] - [ 0.0005574000000000, -0.0000587100000000, 0.0003383400000000 ] - [ 0.0002762500000000, -0.0000112400000000, 0.0003070200000000 ] - [ 0.0000873100000000, -0.0004643400000000, -0.0008820600000000 ] - [ 0.0000879100000000, -0.0004058400000000, -0.0006471700000000 ] - [ 0.0003629200000000, -0.0003231800000000, -0.0003259900000000 ] - [ 0.0003832900000000, -0.0002037300000000, 0.0001185400000000 ] - [ 0.0005155900000000, -0.0001158400000000, -0.0000811200000000 ] - [ 0.0005684100000000, -0.0003463000000000, -0.0000243300000000 ] - [ -0.0000453900000000, 0.0003714800000000, 0.0001737200000000 ] - [ -0.0004481700000000, 0.0003503500000000, -0.0001209800000000 ] - [ -0.0004439500000000, 0.0002568200000000, -0.0000784900000000 ] - [ -0.0009814400000000, 0.0001236800000000, -0.0014415300000000 ] - [ -0.0006110300000000, 0.0000994600000000, -0.0009278000000000 ] - [ -0.0004663600000000, 0.0000363000000000, -0.0009454400000000 ] - [ -0.0001428100000000, -0.0002093900000000, -0.0010278600000000 ] - [ 0.0001071500000000, 0.0003064500000000, -0.0004981900000000 ] - [ 0.0004382100000000, -0.0001829400000000, -0.0000911900000000 ] - [ -0.0004541200000000, -0.0002055300000000, -0.0005510300000000 ] - [ -0.0006587600000000, 0.0005337200000000, -0.0005765500000000 ] - [ -0.0005551800000000, 0.0002408500000000, -0.0002136800000000 ] - [ 0.0003004500000000, -0.0006331100000000, 0.0015997300000000 ] - [ 0.0012192000000000, 0.0010112800000000, 0.0004642100000000 ] - [ -0.0005003100000000, -0.0001043200000000, 0.0003276500000000 ] - [ -0.0021031900000000, -0.0004325500000000, -0.0004394200000000 ] - [ -0.0003652900000000, 0.0007604000000000, -0.0003599700000000 ] - [ -0.0004509600000000, -0.0013668800000000, -0.0005577700000000 ] - [ 0.0015013400000000, -0.0001270300000000, 0.0000706500000000 ] - [ 0.0145299000000000, 0.0026518900000000, -0.0055321100000000 ] - [ 0.0002639900000000, 0.0001045700000000, 0.0000088100000000 ] - [ -0.0000694800000000, 0.0031326400000000, 0.0042454200000000 ] - [ 0.0009347100000000, -0.0031429500000000, 0.0065079600000000 ] - [ 0.0004151300000000, 0.0000837800000000, 0.0009184900000000 ] - [ -0.0021884100000000, 0.0006372900000000, 0.0000355400000000 ] - [ -0.0020986600000000, -0.0000436700000000, -0.0000344200000000 ] - [ -0.0001767700000000, 0.0002964600000000, 0.0001807600000000 ] - [ -0.0513052100000000, -0.0047482400000000, -0.0418952900000000 ] - [ 0.0022125500000000, 0.0017080400000000, 0.0006689400000000 ] - [ 0.0024587700000000, -0.0006292800000000, 0.0005412700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029784800000000, 0.0078965200000000, -0.0051051400000000 ] - [ 0.0051695700000000, 0.0124882500000000, 0.0057230000000000 ] - [ 0.0003374100000000, -0.0038218200000000, -0.0004369400000000 ] - [ 0.0000837200000000, 0.0072935800000000, -0.0004863200000000 ] - [ 0.0017536100000000, -0.0013461700000000, -0.0008521800000000 ] - [ -0.0008283200000000, -0.0017299600000000, -0.0000228300000000 ] - [ -0.0003346200000000, 0.0006790900000000, 0.0010323800000000 ] - [ -0.0004546300000000, 0.0008438200000000, 0.0005532700000000 ] - [ -0.0003494300000000, -0.0008138800000000, 0.0004751800000000 ] - [ -0.0003230100000000, 0.0014570700000000, 0.0006025800000000 ] - [ -0.0004204100000000, -0.0007999900000000, -0.0002430500000000 ] - [ -0.0001741800000000, -0.0007556400000000, 0.0012614400000000 ] - [ 0.0004305200000000, 0.0003703500000000, -0.0005505400000000 ] - [ -0.0003026900000000, 0.0004964300000000, 0.0001175100000000 ] - [ 0.0002124600000000, -0.0008212900000000, -0.0003245100000000 ] - [ 0.0005848000000000, 0.0018215700000000, 0.0011757500000000 ] - [ 0.0008444800000000, -0.0013079900000000, 0.0001339800000000 ] - [ 0.0002209100000000, -0.0008303400000000, -0.0011124100000000 ] - [ -0.0012894600000000, 0.0000934300000000, -0.0005443400000000 ] - [ 0.0012022900000000, 0.0001353300000000, 0.0007704200000000 ] - [ -0.0004511600000000, -0.0014795100000000, 0.0004237600000000 ] - [ 0.0006290800000000, 0.0035468100000000, -0.0004553200000000 ] - [ -0.0017745000000000, -0.0014555100000000, 0.0010881900000000 ] - [ 0.0009294700000000, -0.0017692000000000, -0.0005005400000000 ] - [ -0.0005196000000000, 0.0000079500000000, -0.0000687000000000 ] - [ -0.0006833700000000, 0.0003529700000000, -0.0003212400000000 ] - [ -0.0011185200000000, -0.0006859500000000, 0.0009228300000000 ] - [ 0.0007360900000000, 0.0010436900000000, -0.0000170200000000 ] - [ -0.0019561400000000, 0.0003100900000000, -0.0018727700000000 ] - [ 0.0023607400000000, 0.0011445800000000, 0.0024861800000000 ] - [ -0.0009032100000000, 0.0023829400000000, 0.0037386600000000 ] - [ 0.0000629900000000, -0.0001516100000000, -0.0025896800000000 ] - [ 0.0000943000000000, 0.0002471400000000, -0.0000176600000000 ] - [ 0.0002492700000000, 0.0007317600000000, 0.0008819600000000 ] - [ 0.0011773600000000, -0.0005191000000000, -0.0007177100000000 ] - [ 0.0007155800000000, -0.0002616800000000, -0.0002045900000000 ] - [ -0.0005747700000000, 0.0002118600000000, 0.0005249800000000 ] - [ -0.0003716000000000, 0.0000338600000000, 0.0003210600000000 ] - [ -0.0005047400000000, -0.0000599100000000, 0.0000619000000000 ] - [ 0.0001358300000000, -0.0005925900000000, -0.0002675200000000 ] - [ 0.0001960100000000, -0.0006732100000000, -0.0001977200000000 ] - [ 0.0004564500000000, -0.0008752600000000, -0.0003825500000000 ] - [ -0.0012893300000000, -0.0008323600000000, -0.0043073700000000 ] - [ -0.0047262900000000, -0.0039631700000000, 0.0040030300000000 ] - [ -0.0010173800000000, -0.0014650300000000, 0.0003467400000000 ] - [ -0.0189544000000000, 0.0611446100000000, -0.0314030700000000 ] - [ 0.0015776700000000, -0.0010027000000000, 0.0017060900000000 ] - [ -0.0014278100000000, -0.0012482000000000, -0.0013373400000000 ] - [ 0.0170108200000000, -0.0721671000000000, 0.0526149100000000 ] - [ -0.0015651600000000, 0.0028295600000000, -0.0009342100000000 ] - [ 0.0007303000000000, 0.0028082100000000, 0.0010774600000000 ] - [ -0.0007983900000000, -0.0044011400000000, -0.0010825800000000 ] - [ 0.0027480800000000, 0.0039583300000000, 0.0003243100000000 ] - [ -0.0040883800000000, 0.0040679400000000, -0.0012150500000000 ] - [ -0.0002316800000000, -0.0006314100000000, 0.0004803800000000 ] - [ 0.0015948000000000, 0.0008066000000000, 0.0000412700000000 ] - [ -0.0003737000000000, -0.0004090200000000, 0.0000372600000000 ] - [ -0.0004426600000000, -0.0006674600000000, -0.0000445700000000 ] - [ -0.0009315700000000, -0.0009943800000000, 0.0002313300000000 ] - [ -0.0002991600000000, 0.0008193900000000, -0.0000914000000000 ] - [ 0.0020370200000000, 0.0004363300000000, -0.0044736500000000 ] - [ -0.0030285400000000, 0.0005161000000000, 0.0044221000000000 ] - [ -0.0006267100000000, 0.0011204600000000, 0.0000671900000000 ] - [ 0.0004601700000000, -0.0004613000000000, -0.0001675300000000 ] - [ 0.0011742500000000, 0.0003295100000000, 0.0009717400000000 ] - [ 0.0001864400000000, 0.0005639900000000, -0.0015756000000000 ] - [ 0.0010299600000000, -0.0013998100000000, -0.0016696500000000 ] - [ -0.0012160500000000, 0.0007806400000000, 0.0008135500000000 ] - [ -0.0004728400000000, 0.0004653800000000, -0.0002847300000000 ] - [ -0.0003887200000000, -0.0004554600000000, -0.0012652000000000 ] - [ 0.0007757400000000, -0.0001702700000000, 0.0017964700000000 ] - [ 0.0001417200000000, 0.0004959600000000, 0.0003663200000000 ] - [ 0.0003281100000000, -0.0005417800000000, -0.0002512300000000 ] - [ 0.0002714700000000, -0.0005430700000000, -0.0000988400000000 ] - [ 0.0004098300000000, 0.0002233800000000, 0.0000166100000000 ] - [ 0.0010436300000000, -0.0007672000000000, -0.0006085500000000 ] - [ 0.0001759400000000, 0.0001415500000000, 0.0000152100000000 ] - [ 0.0006578900000000, 0.0000144200000000, 0.0000113200000000 ] - [ -0.0003623300000000, -0.0004934000000000, -0.0006354700000000 ] - [ -0.0003801600000000, 0.0007241800000000, 0.0000814800000000 ] - [ -0.0004738800000000, 0.0005772900000000, -0.0000642400000000 ] - [ -0.0001275900000000, -0.0004280000000000, -0.0003778800000000 ] - [ -0.0001170800000000, 0.0002540500000000, -0.0003927200000000 ] - [ -0.0002153400000000, 0.0002728300000000, -0.0004974200000000 ] - [ 0.0002804200000000, -0.0002411900000000, 0.0002126300000000 ] - [ 0.0001792600000000, -0.0000086600000000, 0.0002406400000000 ] - [ 0.0000677000000000, 0.0002893200000000, 0.0004542100000000 ] - [ -0.0008187700000000, -0.0002458200000000, -0.0001480000000000 ] - [ -0.0009190700000000, 0.0002407800000000, -0.0003672800000000 ] - [ -0.0008038500000000, 0.0007418800000000, -0.0000767000000000 ] - [ -0.0000757900000000, -0.0012704200000000, 0.0023485900000000 ] - [ 0.0004515800000000, 0.0015464100000000, -0.0031582500000000 ] - [ -0.0004950800000000, 0.0005594900000000, -0.0001932200000000 ] - [ 0.0005534600000000, -0.0005714900000000, 0.0002519000000000 ] - [ 0.0010336300000000, -0.0000205900000000, -0.0000018500000000 ] - [ 0.0002558700000000, 0.0000153100000000, 0.0002669700000000 ] - [ 0.0000691300000000, 0.0009829500000000, 0.0010311700000000 ] - [ -0.0029710600000000, -0.0039553900000000, -0.0271733500000000 ] - [ 0.0001838900000000, 0.0009713100000000, -0.0011169300000000 ] - [ -0.0016475100000000, 0.0021111900000000, 0.0045234200000000 ] - [ 0.0042213700000000, 0.0008877900000000, -0.0023754100000000 ] - [ 0.0004394200000000, 0.0011271500000000, 0.0006155000000000 ] - [ 0.0000994900000000, 0.0000021700000000, 0.0004444200000000 ] - [ 0.0007853500000000, -0.0004364200000000, 0.0000667100000000 ] - [ 0.0004363800000000, 0.0014178700000000, -0.0001813800000000 ] - [ 0.0057794800000000, -0.0191768900000000, 0.0026075000000000 ] - [ -0.0004868200000000, 0.0008748000000000, -0.0004952900000000 ] - [ 0.0023126700000000, 0.0010115100000000, 0.0005737700000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0039174000000000, -0.0083808500000000, 0.0046362900000000 ] - [ -0.0041881700000000, -0.0120244500000000, -0.0061392600000000 ] - [ 0.0002597500000000, 0.0037960500000000, -0.0003283200000000 ] - [ 0.0008175500000000, -0.0068425100000000, -0.0003670400000000 ] - [ -0.0008695600000000, 0.0018071500000000, -0.0000639800000000 ] - [ 0.0017135100000000, 0.0021939500000000, -0.0008953900000000 ] - [ -0.0005393800000000, -0.0002230900000000, -0.0001209900000000 ] - [ -0.0004196700000000, -0.0003786700000000, 0.0003585200000000 ] - [ -0.0005225600000000, 0.0012766400000000, 0.0004365100000000 ] - [ -0.0002744500000000, -0.0014908100000000, 0.0001483900000000 ] - [ -0.0001745200000000, 0.0007684200000000, 0.0009983100000000 ] - [ -0.0004218300000000, 0.0007255500000000, -0.0005060300000000 ] - [ 0.0001640400000000, -0.0003453400000000, -0.0002219100000000 ] - [ 0.0009043300000000, -0.0004622800000000, -0.0008996400000000 ] - [ 0.0003815800000000, 0.0008559400000000, -0.0004474900000000 ] - [ 0.0002909900000000, -0.0023016000000000, -0.0021346200000000 ] - [ 0.0000230200000000, 0.0008631300000000, -0.0010604700000000 ] - [ 0.0006513800000000, 0.0003648100000000, 0.0001962200000000 ] - [ 0.0003914500000000, -0.0006256000000000, 0.0014554700000000 ] - [ -0.0021047100000000, -0.0005367100000000, 0.0001443600000000 ] - [ -0.0004155200000000, 0.0010219800000000, 0.0004999200000000 ] - [ -0.0012187200000000, -0.0035330200000000, 0.0012357800000000 ] - [ 0.0011704000000000, 0.0014964100000000, -0.0003014600000000 ] - [ -0.0015392700000000, 0.0018035500000000, 0.0012830100000000 ] - [ -0.0009743300000000, -0.0002385800000000, 0.0005604100000000 ] - [ -0.0008075800000000, -0.0005792300000000, 0.0008104500000000 ] - [ -0.0003587900000000, 0.0004632300000000, -0.0004370300000000 ] - [ -0.0003129700000000, 0.0002257200000000, -0.0002153400000000 ] - [ 0.0023866700000000, 0.0009631600000000, 0.0016333400000000 ] - [ -0.0019394900000000, 0.0001228000000000, -0.0027318900000000 ] - [ 0.0004667800000000, -0.0011222100000000, -0.0035381000000000 ] - [ -0.0005087500000000, 0.0014203100000000, 0.0027988300000000 ] - [ -0.0005429900000000, 0.0010266300000000, 0.0002359900000000 ] - [ 0.0012283200000000, -0.0009561500000000, -0.0013696200000000 ] - [ 0.0002965500000000, 0.0002954900000000, 0.0002289600000000 ] - [ 0.0007594700000000, 0.0000391000000000, -0.0002809400000000 ] - [ -0.0009002800000000, 0.0000002600000000, -0.0000621400000000 ] - [ -0.0011116800000000, 0.0001854100000000, 0.0001479900000000 ] - [ -0.0009721000000000, 0.0002787800000000, 0.0004131700000000 ] - [ 0.0003050500000000, -0.0006849600000000, 0.0000232200000000 ] - [ 0.0002462500000000, -0.0006000700000000, -0.0000332500000000 ] - [ -0.0000077700000000, -0.0004012900000000, 0.0001502300000000 ] - [ 0.0008437500000000, -0.0004483100000000, 0.0045636400000000 ] - [ 0.0044001600000000, 0.0027487300000000, -0.0038007100000000 ] - [ 0.0005722700000000, 0.0001918300000000, -0.0001145300000000 ] - [ 0.0208238600000000, -0.0615974300000000, 0.0315257000000000 ] - [ -0.0000823300000000, 0.0012241200000000, -0.0021636600000000 ] - [ 0.0029301400000000, 0.0014783800000000, 0.0008859500000000 ] - [ -0.0195053000000000, 0.0724506900000000, -0.0540677400000000 ] - [ 0.0006610900000000, -0.0033885000000000, 0.0008873800000000 ] - [ -0.0016362800000000, -0.0034094300000000, -0.0011263700000000 ] - [ 0.0004031300000000, 0.0043829400000000, 0.0001639500000000 ] - [ -0.0031364800000000, -0.0039487100000000, -0.0012335000000000 ] - [ 0.0037120700000000, -0.0041254000000000, 0.0003084400000000 ] - [ 0.0008447000000000, 0.0006660500000000, -0.0000421700000000 ] - [ -0.0009888600000000, -0.0007765700000000, 0.0004049400000000 ] - [ 0.0009864300000000, 0.0004497800000000, 0.0004017800000000 ] - [ -0.0007673600000000, 0.0002723900000000, -0.0000421100000000 ] - [ -0.0002794700000000, 0.0005638400000000, -0.0003217500000000 ] - [ -0.0009219300000000, -0.0012359400000000, 0.0000109000000000 ] - [ -0.0033356900000000, -0.0001507300000000, 0.0045284000000000 ] - [ 0.0017352100000000, -0.0002385600000000, -0.0043653200000000 ] - [ -0.0006437000000000, -0.0008426800000000, -0.0000421700000000 ] - [ 0.0008129000000000, 0.0007418400000000, 0.0001531200000000 ] - [ 0.0000973500000000, -0.0000515700000000, -0.0009806800000000 ] - [ 0.0010856800000000, -0.0002857100000000, 0.0015684800000000 ] - [ -0.0016395300000000, 0.0014433200000000, 0.0012279600000000 ] - [ 0.0006141200000000, -0.0007465500000000, -0.0012510900000000 ] - [ -0.0001247900000000, -0.0004357600000000, -0.0001579300000000 ] - [ 0.0008044100000000, 0.0004360400000000, 0.0021871400000000 ] - [ -0.0003588600000000, 0.0001476200000000, -0.0008750400000000 ] - [ 0.0002749200000000, -0.0005191100000000, 0.0005460700000000 ] - [ 0.0005643500000000, -0.0000308800000000, 0.0002907900000000 ] - [ 0.0006221800000000, -0.0000324400000000, 0.0001365200000000 ] - [ 0.0004792000000000, -0.0008001000000000, 0.0000160000000000 ] - [ 0.0001774400000000, 0.0003525700000000, 0.0006920000000000 ] - [ 0.0010452600000000, -0.0005591600000000, 0.0000667700000000 ] - [ 0.0005640200000000, -0.0004293900000000, 0.0000679600000000 ] - [ -0.0005283400000000, 0.0010723900000000, 0.0006156000000000 ] - [ -0.0005063700000000, -0.0001511200000000, -0.0001009200000000 ] - [ -0.0004126100000000, -0.0000012100000000, 0.0000401300000000 ] - [ -0.0002826300000000, 0.0004504400000000, -0.0005169200000000 ] - [ -0.0002965200000000, -0.0002358700000000, -0.0005081400000000 ] - [ -0.0001998100000000, -0.0002513400000000, -0.0004051900000000 ] - [ 0.0003164700000000, 0.0002182700000000, 0.0002484800000000 ] - [ 0.0004185300000000, -0.0000246300000000, 0.0002132500000000 ] - [ 0.0005267000000000, -0.0003173100000000, -0.0000048800000000 ] - [ -0.0004030100000000, 0.0006693100000000, 0.0000777600000000 ] - [ -0.0002964700000000, 0.0001688200000000, 0.0003010500000000 ] - [ -0.0004158200000000, -0.0003293300000000, 0.0000028100000000 ] - [ -0.0011972200000000, 0.0010054200000000, -0.0023418600000000 ] - [ -0.0017544800000000, -0.0018438400000000, 0.0032156100000000 ] - [ -0.0007725200000000, -0.0008400800000000, 0.0002075500000000 ] - [ 0.0007295400000000, 0.0002977300000000, -0.0002574500000000 ] - [ 0.0002404200000000, -0.0002697300000000, -0.0000131800000000 ] - [ 0.0010199100000000, -0.0002820900000000, -0.0002817400000000 ] - [ -0.0006676100000000, -0.0010129300000000, -0.0014975600000000 ] - [ 0.0023597000000000, 0.0036863600000000, 0.0267109700000000 ] - [ -0.0007819700000000, -0.0010034700000000, 0.0006627800000000 ] - [ 0.0020795400000000, -0.0020929100000000, -0.0036526300000000 ] - [ -0.0038342900000000, -0.0008968000000000, 0.0032350000000000 ] - [ -0.0000220000000000, -0.0011097100000000, 0.0002848300000000 ] - [ 0.0008025300000000, 0.0005797500000000, -0.0004267300000000 ] - [ 0.0001158900000000, 0.0010093900000000, -0.0000484200000000 ] - [ 0.0004533200000000, -0.0008455100000000, 0.0002024100000000 ] - [ -0.0041510500000000, 0.0196516400000000, -0.0023036600000000 ] - [ 0.0016913100000000, -0.0004740000000000, 0.0005587100000000 ] - [ -0.0011146400000000, -0.0005919800000000, -0.0005072000000000 ]- atom: 49 displacement: [ -0.0026821762645891, 0.0000000000000000, 0.0096335834706341 ] forces: - [ -0.0002926400000000, -0.0003737200000000, 0.0055642200000000 ] - [ -0.0008118000000000, 0.0011085300000000, 0.0072728200000000 ] - [ 0.0003798100000000, 0.0000847200000000, 0.0003168000000000 ] - [ 0.0000622100000000, 0.0009077300000000, 0.0073779200000000 ] - [ 0.0011654600000000, -0.0013932500000000, 0.0005253800000000 ] - [ 0.0009854300000000, 0.0015922200000000, 0.0002057400000000 ] - [ -0.0002011900000000, 0.0004924200000000, -0.0006846900000000 ] - [ -0.0002053400000000, -0.0001168800000000, -0.0009350600000000 ] - [ -0.0005109700000000, 0.0002853600000000, -0.0001139800000000 ] - [ -0.0009032500000000, -0.0000877200000000, -0.0014416400000000 ] - [ -0.0005811900000000, -0.0002301900000000, -0.0006303400000000 ] - [ -0.0005803500000000, 0.0003383100000000, -0.0005020800000000 ] - [ 0.0007544100000000, -0.0002560800000000, -0.0017485900000000 ] - [ 0.0015564300000000, 0.0001448700000000, -0.0027435400000000 ] - [ 0.0004098600000000, 0.0003039900000000, -0.0009805500000000 ] - [ -0.0000953500000000, -0.0024824900000000, -0.0061127800000000 ] - [ -0.0000550500000000, 0.0018034800000000, -0.0020372600000000 ] - [ 0.0003666600000000, -0.0007384100000000, -0.0011230000000000 ] - [ -0.0023351700000000, -0.0032204200000000, 0.0010083400000000 ] - [ -0.0035216800000000, 0.0023056600000000, 0.0015578100000000 ] - [ -0.0004802500000000, 0.0000730200000000, 0.0009420000000000 ] - [ 0.0028078800000000, -0.0010312500000000, 0.0022507300000000 ] - [ 0.0002603500000000, 0.0012368400000000, 0.0019540500000000 ] - [ -0.0001797900000000, -0.0002375500000000, 0.0014259800000000 ] - [ 0.0009462400000000, -0.0000492600000000, 0.0013909300000000 ] - [ 0.0005372300000000, -0.0006399300000000, 0.0025612700000000 ] - [ -0.0004360800000000, -0.0003429800000000, 0.0010755700000000 ] - [ -0.0003166800000000, 0.0007490200000000, -0.0015302700000000 ] - [ -0.0005430200000000, 0.0006924500000000, -0.0009287000000000 ] - [ -0.0003817300000000, 0.0004627000000000, -0.0010121800000000 ] - [ -0.0006701400000000, 0.0000440700000000, -0.0035602200000000 ] - [ -0.0001305900000000, -0.0004999400000000, -0.0050371600000000 ] - [ -0.0002984200000000, 0.0006261100000000, -0.0004392600000000 ] - [ 0.0012326900000000, -0.0013824100000000, -0.0030880100000000 ] - [ 0.0009919300000000, -0.0010828600000000, -0.0021646100000000 ] - [ 0.0007295700000000, -0.0002311400000000, -0.0009587600000000 ] - [ -0.0013538800000000, -0.0002645800000000, -0.0010530400000000 ] - [ -0.0019997700000000, 0.0000984400000000, -0.0008433000000000 ] - [ -0.0011747800000000, 0.0000431300000000, -0.0002844700000000 ] - [ -0.0001943700000000, -0.0007721100000000, -0.0011639000000000 ] - [ -0.0001838800000000, -0.0004837400000000, -0.0005028100000000 ] - [ 0.0001241000000000, -0.0006708400000000, -0.0005551900000000 ] - [ -0.0004625400000000, -0.0020794900000000, -0.0003371800000000 ] - [ 0.0161933400000000, 0.0086859600000000, -0.0051067400000000 ] - [ 0.0001097800000000, -0.0003669600000000, 0.0004366000000000 ] - [ 0.0588980200000000, -0.0250426700000000, 0.1644194300000000 ] - [ 0.0016592500000000, 0.0005947700000000, 0.0015612200000000 ] - [ 0.0009872600000000, -0.0010485800000000, 0.0022528200000000 ] - [ -0.0962474800000000, 0.0451706100000000, -0.2200267900000000 ] - [ -0.0013047400000000, 0.0004501900000000, -0.0020335600000000 ] - [ -0.0012196900000000, -0.0008652200000000, -0.0020129900000000 ] - [ 0.0022705400000000, -0.0003521300000000, -0.0009387500000000 ] - [ 0.0015094000000000, 0.0017474500000000, -0.0002251200000000 ] - [ 0.0014757800000000, -0.0015998600000000, -0.0003624200000000 ] - [ 0.0000685600000000, 0.0009566500000000, -0.0001385800000000 ] - [ 0.0008216400000000, 0.0003024400000000, 0.0000773800000000 ] - [ 0.0002561500000000, 0.0001163200000000, 0.0001515700000000 ] - [ -0.0022252500000000, -0.0021610100000000, -0.0021554100000000 ] - [ -0.0021403900000000, 0.0011609800000000, -0.0022378500000000 ] - [ -0.0009849900000000, -0.0002048800000000, -0.0005914300000000 ] - [ -0.0011516200000000, -0.0024193200000000, 0.0033257300000000 ] - [ -0.0008048800000000, 0.0047986500000000, 0.0053846100000000 ] - [ -0.0005601500000000, 0.0002566100000000, 0.0002915200000000 ] - [ 0.0007624100000000, 0.0000792300000000, 0.0009039100000000 ] - [ 0.0007632100000000, 0.0002117900000000, 0.0005189900000000 ] - [ 0.0007287700000000, 0.0000294300000000, 0.0006519700000000 ] - [ -0.0011175700000000, 0.0005584000000000, 0.0024742400000000 ] - [ -0.0018529400000000, 0.0014708300000000, 0.0019607800000000 ] - [ -0.0004820500000000, 0.0000272500000000, 0.0002569800000000 ] - [ 0.0012444300000000, -0.0000899600000000, 0.0025893700000000 ] - [ 0.0012039900000000, 0.0000413600000000, 0.0033464300000000 ] - [ 0.0002997800000000, -0.0000889500000000, 0.0009296500000000 ] - [ 0.0009839300000000, -0.0002216100000000, 0.0011551700000000 ] - [ 0.0012081800000000, -0.0000586400000000, 0.0012162100000000 ] - [ 0.0007478400000000, -0.0002979800000000, 0.0006161300000000 ] - [ -0.0000081200000000, -0.0000164600000000, 0.0020324800000000 ] - [ 0.0002935200000000, 0.0000391800000000, 0.0008922000000000 ] - [ 0.0005839600000000, -0.0002951000000000, 0.0005419800000000 ] - [ -0.0005146000000000, 0.0009139500000000, 0.0020871500000000 ] - [ -0.0003396200000000, 0.0002186300000000, 0.0014866500000000 ] - [ -0.0003805400000000, 0.0003304400000000, 0.0006596500000000 ] - [ -0.0000037500000000, 0.0000985300000000, 0.0005630500000000 ] - [ -0.0000957900000000, -0.0003001100000000, 0.0001666600000000 ] - [ -0.0001443400000000, -0.0000179400000000, -0.0000011100000000 ] - [ 0.0004480300000000, 0.0004410400000000, 0.0009723400000000 ] - [ 0.0006551900000000, -0.0001795100000000, 0.0007057600000000 ] - [ 0.0003225000000000, 0.0000734600000000, 0.0004342600000000 ] - [ 0.0000295900000000, 0.0008601600000000, 0.0008084500000000 ] - [ 0.0003731900000000, -0.0004297700000000, 0.0014225900000000 ] - [ -0.0001835900000000, -0.0000896900000000, 0.0004273100000000 ] - [ -0.0012381600000000, 0.0010819500000000, 0.0005178600000000 ] - [ -0.0051915600000000, -0.0033177600000000, 0.0063415700000000 ] - [ -0.0008400500000000, -0.0002982400000000, -0.0000550200000000 ] - [ 0.0011084600000000, 0.0002009200000000, 0.0007861300000000 ] - [ 0.0009542500000000, -0.0007692400000000, 0.0002666600000000 ] - [ 0.0009640100000000, 0.0003317900000000, 0.0002488100000000 ] - [ 0.0001307700000000, 0.0013422800000000, -0.0010674800000000 ] - [ 0.0064308100000000, -0.0259473700000000, 0.0443322800000000 ] - [ -0.0003710600000000, -0.0003007900000000, -0.0008793700000000 ] - [ -0.0009799000000000, 0.0023667900000000, -0.0002262800000000 ] - [ -0.0067950700000000, -0.0049017000000000, -0.0018762300000000 ] - [ 0.0001283200000000, -0.0002565500000000, -0.0001071300000000 ] - [ -0.0002852800000000, 0.0008042400000000, -0.0016620200000000 ] - [ -0.0001956100000000, 0.0002536700000000, -0.0022537000000000 ] - [ 0.0001145000000000, 0.0001058000000000, -0.0009011100000000 ] - [ 0.0279183800000000, 0.0013492900000000, -0.0060627800000000 ] - [ 0.0002302200000000, -0.0008903400000000, -0.0012784900000000 ] - [ 0.0003705100000000, 0.0006314000000000, -0.0009311800000000 ]- atom: 49 displacement: [ 0.0026821762645891, 0.0000000000000000, -0.0096335834706341 ] forces: - [ 0.0008943500000000, 0.0003100400000000, -0.0063300700000000 ] - [ 0.0014055000000000, -0.0011266000000000, -0.0080716900000000 ] - [ 0.0002128000000000, -0.0001129400000000, -0.0010832400000000 ] - [ 0.0004663700000000, -0.0004633400000000, -0.0080385500000000 ] - [ -0.0002983800000000, 0.0018452700000000, -0.0014353300000000 ] - [ -0.0001167900000000, -0.0011228600000000, -0.0011168600000000 ] - [ -0.0006599100000000, -0.0000260100000000, 0.0016009700000000 ] - [ -0.0006551900000000, 0.0005725900000000, 0.0018532300000000 ] - [ -0.0003552900000000, 0.0001758300000000, 0.0010345400000000 ] - [ 0.0003019000000000, 0.0000562000000000, 0.0022062100000000 ] - [ -0.0000167200000000, 0.0001964200000000, 0.0014018300000000 ] - [ -0.0000167100000000, -0.0003681500000000, 0.0012698700000000 ] - [ -0.0001619500000000, 0.0002904800000000, 0.0009743200000000 ] - [ -0.0009674200000000, -0.0001138800000000, 0.0019734800000000 ] - [ 0.0001831200000000, -0.0002741000000000, 0.0002106600000000 ] - [ 0.0009725300000000, 0.0020333300000000, 0.0052004200000000 ] - [ 0.0009259200000000, -0.0022746900000000, 0.0011226300000000 ] - [ 0.0005030800000000, 0.0002763600000000, 0.0002008700000000 ] - [ 0.0014460700000000, 0.0027291000000000, -0.0000920200000000 ] - [ 0.0026477200000000, -0.0027402600000000, -0.0006471000000000 ] - [ -0.0003881600000000, -0.0005360300000000, -0.0000239100000000 ] - [ -0.0033862800000000, 0.0010641800000000, -0.0014982600000000 ] - [ -0.0008540000000000, -0.0012051700000000, -0.0011917700000000 ] - [ -0.0004136200000000, 0.0002670400000000, -0.0006578900000000 ] - [ -0.0024046500000000, -0.0001706900000000, -0.0009010500000000 ] - [ -0.0019987300000000, 0.0004154000000000, -0.0020662900000000 ] - [ -0.0010349300000000, 0.0001226400000000, -0.0005919500000000 ] - [ 0.0007899000000000, 0.0005336900000000, 0.0013164700000000 ] - [ 0.0010062700000000, 0.0005846100000000, 0.0007171500000000 ] - [ 0.0008399700000000, 0.0008145300000000, 0.0007921600000000 ] - [ 0.0002083900000000, 0.0012366300000000, 0.0037721300000000 ] - [ -0.0003232500000000, 0.0017753400000000, 0.0052434100000000 ] - [ -0.0001538700000000, 0.0006512800000000, 0.0006667200000000 ] - [ 0.0002444100000000, 0.0011560400000000, 0.0025928700000000 ] - [ 0.0004862300000000, 0.0008569700000000, 0.0016771700000000 ] - [ 0.0007456100000000, 0.0000102700000000, 0.0004748500000000 ] - [ -0.0001176000000000, 0.0004820500000000, 0.0015292300000000 ] - [ 0.0005299600000000, 0.0001207700000000, 0.0013234900000000 ] - [ -0.0002987100000000, 0.0001770600000000, 0.0007653200000000 ] - [ 0.0006409300000000, -0.0005056000000000, 0.0009247300000000 ] - [ 0.0006344500000000, -0.0007941400000000, 0.0002700800000000 ] - [ 0.0003271900000000, -0.0006068200000000, 0.0003224600000000 ] - [ 0.0000068500000000, 0.0008102200000000, 0.0005466600000000 ] - [ -0.0167450400000000, -0.0099833900000000, 0.0053215800000000 ] - [ -0.0005618500000000, -0.0009098000000000, -0.0002142600000000 ] - [ -0.0629866000000000, 0.0268101300000000, -0.1702963300000000 ] - [ -0.0001868000000000, -0.0003743300000000, -0.0020557800000000 ] - [ 0.0004869300000000, 0.0012661900000000, -0.0027346300000000 ] - [ 0.1013468700000000, -0.0478453300000000, 0.2255764700000000 ] - [ 0.0004271700000000, -0.0010379900000000, 0.0020146000000000 ] - [ 0.0003369900000000, 0.0002912400000000, 0.0019865100000000 ] - [ -0.0027124900000000, 0.0003290100000000, 0.0000022800000000 ] - [ -0.0019451300000000, -0.0017862300000000, -0.0006827800000000 ] - [ -0.0018993600000000, 0.0015768800000000, -0.0005483100000000 ] - [ 0.0005096700000000, -0.0009251400000000, 0.0005824100000000 ] - [ -0.0002308200000000, -0.0002758500000000, 0.0003689900000000 ] - [ 0.0003362100000000, -0.0000895000000000, 0.0002954600000000 ] - [ 0.0009939500000000, 0.0017270000000000, 0.0020616600000000 ] - [ 0.0009110900000000, -0.0015622200000000, 0.0021484800000000 ] - [ -0.0002381300000000, -0.0002104800000000, 0.0005150300000000 ] - [ -0.0001062100000000, 0.0026678400000000, -0.0032989400000000 ] - [ -0.0004484200000000, -0.0044659000000000, -0.0053357500000000 ] - [ -0.0007044700000000, 0.0000204600000000, -0.0002762100000000 ] - [ 0.0004993800000000, 0.0001973200000000, -0.0009298100000000 ] - [ 0.0005010900000000, 0.0000662900000000, -0.0005446900000000 ] - [ 0.0005369100000000, 0.0002468500000000, -0.0006720000000000 ] - [ 0.0005226600000000, -0.0005333700000000, -0.0029088700000000 ] - [ 0.0012501300000000, -0.0014367100000000, -0.0023996400000000 ] - [ -0.0001142700000000, 0.0000002900000000, -0.0007047000000000 ] - [ -0.0008155400000000, 0.0000645400000000, -0.0016706000000000 ] - [ -0.0007768200000000, -0.0000630400000000, -0.0024289800000000 ] - [ 0.0001201300000000, 0.0000659400000000, -0.0000202200000000 ] - [ -0.0000987600000000, -0.0003551600000000, -0.0011263400000000 ] - [ -0.0003250100000000, -0.0005173900000000, -0.0011909800000000 ] - [ 0.0001369800000000, -0.0002791500000000, -0.0005902200000000 ] - [ 0.0012234400000000, -0.0003975500000000, -0.0019524300000000 ] - [ 0.0009225200000000, -0.0004512100000000, -0.0008169600000000 ] - [ 0.0006357400000000, -0.0001218600000000, -0.0004658200000000 ] - [ -0.0003668600000000, -0.0003358200000000, -0.0021055100000000 ] - [ -0.0005442000000000, 0.0003614800000000, -0.0015094500000000 ] - [ -0.0005041900000000, 0.0002459000000000, -0.0006832000000000 ] - [ -0.0004104800000000, -0.0000770600000000, -0.0014648800000000 ] - [ -0.0003207400000000, 0.0003250800000000, -0.0010732100000000 ] - [ -0.0002729600000000, 0.0000407000000000, -0.0009049200000000 ] - [ 0.0001485100000000, -0.0004676700000000, -0.0005165500000000 ] - [ -0.0000616600000000, 0.0001516500000000, -0.0002538900000000 ] - [ 0.0002735000000000, -0.0001008500000000, 0.0000165700000000 ] - [ -0.0012539900000000, -0.0004468100000000, -0.0008799800000000 ] - [ -0.0015970500000000, 0.0008460100000000, -0.0014991800000000 ] - [ -0.0010379300000000, 0.0005067500000000, -0.0005018400000000 ] - [ -0.0000275400000000, -0.0013655900000000, -0.0004895700000000 ] - [ 0.0039535800000000, 0.0030487700000000, -0.0063470100000000 ] - [ -0.0004267500000000, 0.0000226500000000, 0.0000753800000000 ] - [ 0.0001654500000000, -0.0004779700000000, -0.0007923200000000 ] - [ 0.0003149700000000, 0.0004897600000000, -0.0002773900000000 ] - [ 0.0003064300000000, -0.0006029200000000, -0.0002597600000000 ] - [ -0.0007293600000000, -0.0013670200000000, 0.0006240600000000 ] - [ -0.0072714200000000, 0.0264645200000000, -0.0455228700000000 ] - [ -0.0002263300000000, 0.0002732000000000, 0.0004379900000000 ] - [ 0.0014010900000000, -0.0023417100000000, 0.0011481600000000 ] - [ 0.0072448000000000, 0.0049418800000000, 0.0028101000000000 ] - [ 0.0002927700000000, 0.0002802000000000, 0.0010201600000000 ] - [ 0.0011639400000000, -0.0002240000000000, 0.0016778300000000 ] - [ 0.0010737900000000, 0.0003228800000000, 0.0022709200000000 ] - [ 0.0007679000000000, 0.0004718600000000, 0.0009258500000000 ] - [ -0.0264922300000000, -0.0009086800000000, 0.0064695000000000 ] - [ 0.0009887100000000, 0.0013038600000000, 0.0013553600000000 ] - [ 0.0008487500000000, -0.0002124600000000, 0.0010035200000000 ]- atom: 52 displacement: [ 0.0099999945830575, 0.0000000000000000, 0.0000104085936198 ] forces: - [ 0.0052425800000000, 0.0007517900000000, -0.0009603800000000 ] - [ 0.0067350000000000, -0.0022489200000000, -0.0009304300000000 ] - [ 0.0009654200000000, 0.0000299500000000, 0.0000047300000000 ] - [ -0.0059783200000000, 0.0015342200000000, 0.0002424200000000 ] - [ -0.0023365800000000, -0.0009089800000000, -0.0004059100000000 ] - [ -0.0010916700000000, 0.0000951900000000, -0.0001168100000000 ] - [ -0.0022586400000000, 0.0039530900000000, -0.0013979000000000 ] - [ -0.0017273000000000, -0.0036205400000000, -0.0045764900000000 ] - [ -0.0004026500000000, -0.0000608900000000, 0.0004593600000000 ] - [ 0.0035488000000000, -0.0000755900000000, 0.0017263400000000 ] - [ 0.0004685400000000, -0.0002137600000000, 0.0009130600000000 ] - [ 0.0003122800000000, 0.0002033400000000, 0.0007918400000000 ] - [ 0.0005596100000000, 0.0003069300000000, -0.0005531500000000 ] - [ 0.0006849900000000, -0.0001936900000000, -0.0006077700000000 ] - [ 0.0004288500000000, -0.0000885500000000, -0.0005089300000000 ] - [ -0.0002203000000000, -0.0001560000000000, -0.0019047900000000 ] - [ -0.0000536100000000, -0.0004728600000000, -0.0013174700000000 ] - [ 0.0001097500000000, -0.0001412900000000, -0.0012228500000000 ] - [ -0.0015764000000000, -0.0000285300000000, 0.0005925700000000 ] - [ -0.0022011700000000, -0.0002785000000000, 0.0017713300000000 ] - [ -0.0009857400000000, -0.0005459700000000, 0.0002270900000000 ] - [ 0.0061710200000000, 0.0007596200000000, -0.0014986200000000 ] - [ 0.0019621900000000, -0.0008170700000000, 0.0002140200000000 ] - [ 0.0009848300000000, 0.0000303700000000, 0.0000995400000000 ] - [ -0.0015934700000000, 0.0012408000000000, 0.0000703500000000 ] - [ -0.0090377900000000, -0.0109952200000000, 0.0175494300000000 ] - [ -0.0008934700000000, -0.0005180600000000, 0.0006499000000000 ] - [ 0.1771484400000000, 0.0252965000000000, 0.1119717600000000 ] - [ 0.0019889800000000, -0.0000604300000000, 0.0020135300000000 ] - [ 0.0027290700000000, 0.0017175400000000, 0.0014669700000000 ] - [ -0.0010250000000000, 0.0014845400000000, 0.0027514800000000 ] - [ -0.0010625900000000, 0.0019638300000000, 0.0030617300000000 ] - [ -0.0003191200000000, 0.0008153400000000, 0.0007707900000000 ] - [ -0.0014324300000000, 0.0005987300000000, -0.0000012300000000 ] - [ -0.0004344000000000, 0.0002966800000000, -0.0001597300000000 ] - [ -0.0000575600000000, 0.0000495100000000, -0.0001060200000000 ] - [ -0.0010482900000000, 0.0000220300000000, -0.0005026900000000 ] - [ -0.0007622400000000, -0.0002788400000000, -0.0005549800000000 ] - [ -0.0007391900000000, 0.0000434000000000, 0.0001137000000000 ] - [ 0.0002363500000000, -0.0007394900000000, -0.0002969700000000 ] - [ 0.0007393500000000, -0.0009043700000000, -0.0001771600000000 ] - [ 0.0002901600000000, -0.0006694700000000, -0.0002904900000000 ] - [ -0.0007656300000000, -0.0005818400000000, -0.0014687200000000 ] - [ -0.0007520800000000, -0.0003075100000000, -0.0019133100000000 ] - [ 0.0002061700000000, -0.0003249200000000, -0.0004884500000000 ] - [ -0.0030563000000000, 0.0007871500000000, -0.0050587700000000 ] - [ -0.0015053800000000, -0.0000842900000000, -0.0027528400000000 ] - [ -0.0010613900000000, 0.0006307900000000, -0.0022315200000000 ] - [ 0.0063292900000000, -0.0008852800000000, 0.0044450600000000 ] - [ 0.0029436400000000, -0.0041817000000000, 0.0026772600000000 ] - [ 0.0020164500000000, 0.0026473600000000, 0.0024599400000000 ] - [ -0.2397225500000000, -0.0431754600000000, -0.1661229200000000 ] - [ -0.0029903800000000, -0.0011716500000000, -0.0015344800000000 ] - [ -0.0029877700000000, 0.0010713900000000, -0.0014618000000000 ] - [ 0.0479879300000000, 0.0278285700000000, 0.0134930000000000 ] - [ -0.0002353500000000, 0.0004324000000000, -0.0002527100000000 ] - [ -0.0004488200000000, -0.0012628800000000, 0.0000167500000000 ] - [ 0.0006108500000000, -0.0011309900000000, -0.0003458700000000 ] - [ 0.0072993500000000, 0.0034117100000000, -0.0038423700000000 ] - [ -0.0002546400000000, -0.0000036100000000, -0.0001165800000000 ] - [ 0.0018398800000000, 0.0001250300000000, -0.0026185300000000 ] - [ 0.0026111100000000, -0.0004461700000000, -0.0027915900000000 ] - [ -0.0001829900000000, 0.0001869000000000, -0.0005713500000000 ] - [ -0.0049415500000000, -0.0022052800000000, 0.0326611100000000 ] - [ -0.0004851200000000, 0.0014613400000000, -0.0010154100000000 ] - [ -0.0000568600000000, -0.0003668300000000, -0.0008347900000000 ] - [ 0.0012488800000000, -0.0008999700000000, -0.0013176500000000 ] - [ 0.0011855900000000, -0.0006485300000000, -0.0011811200000000 ] - [ 0.0001227300000000, -0.0000954200000000, -0.0006695400000000 ] - [ -0.0001498200000000, -0.0002957800000000, -0.0007903000000000 ] - [ -0.0001497300000000, -0.0000512800000000, -0.0010065100000000 ] - [ 0.0000446800000000, -0.0000101300000000, 0.0001616300000000 ] - [ 0.0000922200000000, -0.0008550700000000, 0.0009457000000000 ] - [ -0.0002328000000000, 0.0003090500000000, 0.0008967200000000 ] - [ 0.0003746100000000, -0.0002206100000000, 0.0000888600000000 ] - [ 0.0026021600000000, -0.0010724300000000, 0.0011743100000000 ] - [ 0.0018671400000000, 0.0006558100000000, 0.0004199300000000 ] - [ 0.0014392400000000, -0.0009866800000000, 0.0003583200000000 ] - [ 0.0003271300000000, 0.0002112800000000, 0.0004149900000000 ] - [ -0.0000415300000000, 0.0001991900000000, 0.0002176400000000 ] - [ -0.0001867200000000, 0.0002966100000000, 0.0001260700000000 ] - [ -0.0003452800000000, -0.0000834300000000, -0.0002254300000000 ] - [ -0.0005603400000000, 0.0001346000000000, -0.0005383300000000 ] - [ -0.0002759900000000, -0.0000415200000000, -0.0003717900000000 ] - [ 0.0002126500000000, 0.0001730300000000, 0.0006322200000000 ] - [ -0.0000477400000000, 0.0005354500000000, 0.0006199700000000 ] - [ 0.0002536700000000, 0.0000278400000000, 0.0003811700000000 ] - [ -0.0003139500000000, 0.0000276200000000, 0.0006776300000000 ] - [ -0.0004366400000000, 0.0002585800000000, 0.0012428100000000 ] - [ -0.0005597000000000, 0.0002833000000000, 0.0001449800000000 ] - [ -0.0004748000000000, -0.0004643300000000, 0.0012660500000000 ] - [ -0.0004527600000000, -0.0004288000000000, 0.0016641700000000 ] - [ -0.0007104700000000, -0.0002242100000000, 0.0005729200000000 ] - [ 0.0001944300000000, -0.0005655900000000, 0.0003536900000000 ] - [ 0.0005313300000000, 0.0002697600000000, 0.0000486500000000 ] - [ 0.0005720500000000, -0.0002350500000000, 0.0001442200000000 ] - [ -0.0001665200000000, -0.0001114500000000, 0.0006612200000000 ] - [ 0.0000476500000000, -0.0005503500000000, 0.0016309200000000 ] - [ -0.0003204900000000, -0.0002566300000000, 0.0009211700000000 ] - [ -0.0007231900000000, 0.0002159400000000, 0.0028341400000000 ] - [ -0.0008913600000000, 0.0001336100000000, 0.0034178000000000 ] - [ -0.0003276800000000, 0.0001535300000000, 0.0008286100000000 ] - [ 0.0006994900000000, -0.0015618600000000, -0.0011506300000000 ] - [ -0.0003267800000000, 0.0043125900000000, -0.0074995800000000 ] - [ 0.0002328800000000, 0.0005197700000000, -0.0001316300000000 ] - [ 0.0043272600000000, 0.0002371100000000, 0.0011941000000000 ] - [ 0.0025613100000000, 0.0009330500000000, 0.0005619800000000 ] - [ 0.0022910600000000, 0.0001408000000000, 0.0005776400000000 ]- atom: 52 displacement: [ -0.0099999945830575, 0.0000000000000000, -0.0000104085936198 ] forces: - [ -0.0048130600000000, -0.0010310700000000, 0.0001623100000000 ] - [ -0.0063593300000000, 0.0025346200000000, 0.0001328400000000 ] - [ -0.0003752400000000, -0.0000628800000000, -0.0007728200000000 ] - [ 0.0068509800000000, -0.0010613600000000, -0.0011612000000000 ] - [ 0.0032071200000000, 0.0013605000000000, -0.0005125300000000 ] - [ 0.0019685100000000, 0.0003681500000000, -0.0008014800000000 ] - [ 0.0014071900000000, -0.0035098700000000, 0.0023230000000000 ] - [ 0.0008764900000000, 0.0040967500000000, 0.0054769200000000 ] - [ -0.0004653100000000, 0.0005191500000000, 0.0004581100000000 ] - [ -0.0041769300000000, 0.0000476700000000, -0.0009479400000000 ] - [ -0.0010658000000000, 0.0001818800000000, -0.0001471000000000 ] - [ -0.0009115900000000, -0.0002367100000000, -0.0000257900000000 ] - [ 0.0000331500000000, -0.0002784600000000, -0.0002214800000000 ] - [ -0.0000921800000000, 0.0002305800000000, -0.0001668200000000 ] - [ 0.0001654500000000, 0.0001194700000000, -0.0002602900000000 ] - [ 0.0010904300000000, -0.0003024100000000, 0.0009899000000000 ] - [ 0.0009227300000000, 0.0000122100000000, 0.0004003000000000 ] - [ 0.0007605400000000, -0.0003226100000000, 0.0003075200000000 ] - [ 0.0007199700000000, -0.0004337700000000, 0.0003302700000000 ] - [ 0.0013440200000000, -0.0001783400000000, -0.0008447200000000 ] - [ 0.0001198500000000, 0.0000828700000000, 0.0006942400000000 ] - [ -0.0067759100000000, -0.0007271200000000, 0.0022689300000000 ] - [ -0.0025596500000000, 0.0008588700000000, 0.0005551100000000 ] - [ -0.0015855000000000, -0.0000074400000000, 0.0006703700000000 ] - [ 0.0001429700000000, -0.0014575300000000, 0.0004285800000000 ] - [ 0.0075674500000000, 0.0107326500000000, -0.0169265100000000 ] - [ -0.0005791000000000, 0.0002960400000000, -0.0001652700000000 ] - [ -0.1700018800000000, -0.0223343200000000, -0.1037872100000000 ] - [ -0.0015343600000000, 0.0013358100000000, -0.0022414000000000 ] - [ -0.0022880500000000, -0.0004499800000000, -0.0016960800000000 ] - [ 0.0005765500000000, -0.0002098400000000, -0.0025425700000000 ] - [ 0.0006132000000000, -0.0006915500000000, -0.0028508500000000 ] - [ -0.0001301600000000, 0.0004592400000000, -0.0005503000000000 ] - [ 0.0029141800000000, -0.0008238700000000, -0.0004871400000000 ] - [ 0.0019130200000000, -0.0005216200000000, -0.0003271200000000 ] - [ 0.0015383900000000, -0.0002718900000000, -0.0003784600000000 ] - [ -0.0004233600000000, 0.0001979900000000, 0.0009846300000000 ] - [ -0.0007108900000000, 0.0005007500000000, 0.0010375500000000 ] - [ -0.0007358200000000, 0.0001771000000000, 0.0003671500000000 ] - [ 0.0002152500000000, -0.0005424100000000, 0.0000535700000000 ] - [ -0.0002897700000000, -0.0003701700000000, -0.0000483400000000 ] - [ 0.0001608900000000, -0.0006073000000000, 0.0000638100000000 ] - [ 0.0003081200000000, -0.0006949300000000, 0.0016952500000000 ] - [ 0.0002857500000000, -0.0009752400000000, 0.0021379100000000 ] - [ -0.0006589100000000, -0.0009520000000000, 0.0007170900000000 ] - [ 0.0045443500000000, -0.0005736000000000, 0.0046099500000000 ] - [ 0.0029817300000000, 0.0003043700000000, 0.0022787600000000 ] - [ 0.0025427100000000, -0.0004120900000000, 0.0017596400000000 ] - [ -0.0072754900000000, 0.0003164500000000, -0.0045116300000000 ] - [ -0.0038389600000000, 0.0036179200000000, -0.0027117800000000 ] - [ -0.0029133100000000, -0.0032392700000000, -0.0024971500000000 ] - [ 0.2325607800000000, 0.0407797200000000, 0.1565589300000000 ] - [ 0.0025795900000000, 0.0011461200000000, 0.0006250000000000 ] - [ 0.0025828200000000, -0.0010946400000000, 0.0005548800000000 ] - [ -0.0465443300000000, -0.0272277500000000, -0.0126890100000000 ] - [ 0.0008314300000000, -0.0004012200000000, 0.0007018700000000 ] - [ 0.0010450100000000, 0.0012991200000000, 0.0004296100000000 ] - [ -0.0018458300000000, 0.0007075700000000, 0.0002628100000000 ] - [ -0.0084894400000000, -0.0038105200000000, 0.0037300900000000 ] - [ -0.0009677500000000, -0.0004088300000000, 0.0000394600000000 ] - [ -0.0031155300000000, 0.0001480100000000, 0.0026469700000000 ] - [ -0.0038819400000000, 0.0007318600000000, 0.0028145000000000 ] - [ -0.0010837300000000, 0.0000930500000000, 0.0005922300000000 ] - [ 0.0058969900000000, 0.0025132200000000, -0.0327785600000000 ] - [ 0.0017509600000000, -0.0011853300000000, 0.0010017900000000 ] - [ 0.0013269500000000, 0.0006484000000000, 0.0008208800000000 ] - [ -0.0018517300000000, 0.0009313800000000, 0.0008788400000000 ] - [ -0.0017852500000000, 0.0006809900000000, 0.0007408300000000 ] - [ -0.0007227600000000, 0.0001262000000000, 0.0002256600000000 ] - [ 0.0005733700000000, 0.0002723700000000, 0.0017105400000000 ] - [ 0.0005731200000000, 0.0000282400000000, 0.0019255300000000 ] - [ 0.0003755200000000, -0.0000117900000000, 0.0007509800000000 ] - [ 0.0007951700000000, 0.0002812800000000, -0.0009249700000000 ] - [ 0.0011161700000000, -0.0008901800000000, -0.0008742100000000 ] - [ 0.0005101900000000, -0.0003559800000000, -0.0000648700000000 ] - [ -0.0013924200000000, 0.0006554400000000, -0.0010962800000000 ] - [ -0.0006525500000000, -0.0010708800000000, -0.0003423600000000 ] - [ -0.0002263500000000, 0.0005787600000000, -0.0002834000000000 ] - [ -0.0012122000000000, 0.0003676800000000, -0.0004353100000000 ] - [ -0.0008424500000000, 0.0003793900000000, -0.0002377700000000 ] - [ -0.0006988400000000, 0.0002823000000000, -0.0001484900000000 ] - [ -0.0000725600000000, 0.0001060000000000, -0.0006749900000000 ] - [ 0.0001410600000000, -0.0001119300000000, -0.0003706000000000 ] - [ -0.0001430400000000, 0.0000664800000000, -0.0005375400000000 ] - [ 0.0003793700000000, -0.0001974800000000, -0.0001807500000000 ] - [ 0.0006436000000000, -0.0005645200000000, -0.0001735400000000 ] - [ 0.0003426700000000, -0.0000550700000000, 0.0000674600000000 ] - [ -0.0009090200000000, 0.0003887400000000, -0.0007564700000000 ] - [ -0.0007832900000000, 0.0001541000000000, -0.0013163000000000 ] - [ -0.0006596300000000, 0.0001325000000000, -0.0002210600000000 ] - [ -0.0007897200000000, 0.0001893800000000, -0.0012496200000000 ] - [ -0.0008100800000000, 0.0001526500000000, -0.0016466200000000 ] - [ -0.0005556400000000, -0.0000508400000000, -0.0005584300000000 ] - [ 0.0010422400000000, 0.0002831400000000, -0.0003562100000000 ] - [ 0.0007345600000000, -0.0005469200000000, -0.0000650800000000 ] - [ 0.0006940900000000, -0.0000386400000000, -0.0001593500000000 ] - [ -0.0004253800000000, 0.0000861900000000, -0.0011139500000000 ] - [ -0.0006371200000000, 0.0005304900000000, -0.0020914400000000 ] - [ -0.0002731600000000, 0.0002302100000000, -0.0013733700000000 ] - [ 0.0011590600000000, -0.0001825200000000, -0.0019326500000000 ] - [ 0.0013347700000000, -0.0001205100000000, -0.0025104300000000 ] - [ 0.0007504500000000, -0.0001293600000000, 0.0000801900000000 ] - [ 0.0001597200000000, 0.0021587000000000, 0.0011688400000000 ] - [ 0.0011605000000000, -0.0037364600000000, 0.0074907800000000 ] - [ 0.0006495200000000, 0.0000593400000000, 0.0001528500000000 ] - [ -0.0031246000000000, 0.0001738400000000, -0.0011319500000000 ] - [ -0.0013458500000000, -0.0005187600000000, -0.0004907100000000 ] - [ -0.0010779800000000, 0.0002758700000000, -0.0005049000000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0032400700000000, 0.0076334600000000, -0.0006279500000000 ] - [ -0.0048482600000000, 0.0106869200000000, 0.0000581200000000 ] - [ 0.0002704800000000, -0.0034810800000000, -0.0003922100000000 ] - [ -0.0007602800000000, 0.0030829900000000, -0.0002687800000000 ] - [ 0.0008798800000000, -0.0012316900000000, -0.0008588000000000 ] - [ -0.0001353900000000, -0.0010268300000000, -0.0000726400000000 ] - [ 0.0003823300000000, 0.0005323300000000, 0.0013986500000000 ] - [ -0.0005453800000000, 0.0004993900000000, -0.0017162800000000 ] - [ -0.0003859100000000, -0.0008896500000000, 0.0003385500000000 ] - [ -0.0007792600000000, 0.0018290300000000, 0.0004516600000000 ] - [ -0.0002135700000000, -0.0006939500000000, -0.0004100500000000 ] - [ -0.0004041500000000, -0.0007539500000000, 0.0011013900000000 ] - [ 0.0002812200000000, 0.0001017400000000, -0.0006167900000000 ] - [ 0.0002017500000000, 0.0005868300000000, -0.0005570700000000 ] - [ 0.0002531000000000, -0.0006189500000000, -0.0003762000000000 ] - [ 0.0003766200000000, 0.0005715700000000, -0.0004697100000000 ] - [ 0.0005063600000000, -0.0005068000000000, -0.0002674900000000 ] - [ 0.0003797400000000, -0.0007523600000000, -0.0008083600000000 ] - [ 0.0001817200000000, 0.0003724200000000, -0.0000852000000000 ] - [ -0.0007899500000000, 0.0004836600000000, 0.0016564300000000 ] - [ -0.0004306600000000, -0.0015142900000000, 0.0005434300000000 ] - [ 0.0004304600000000, 0.0064237600000000, 0.0024072300000000 ] - [ -0.0006715200000000, -0.0019856500000000, 0.0019059500000000 ] - [ 0.0000427600000000, -0.0022764800000000, -0.0007250500000000 ] - [ 0.0027393600000000, -0.0003366600000000, 0.0016179100000000 ] - [ -0.0047024000000000, -0.0030835400000000, 0.0036459200000000 ] - [ -0.0011126800000000, -0.0009145100000000, 0.0010440000000000 ] - [ 0.0228305900000000, 0.0588629500000000, 0.0198952000000000 ] - [ -0.0015218300000000, -0.0003921400000000, -0.0011618500000000 ] - [ 0.0009177600000000, -0.0005845700000000, 0.0020636200000000 ] - [ -0.0008195000000000, 0.0016091500000000, 0.0019544700000000 ] - [ -0.0001430800000000, -0.0001400800000000, -0.0019030500000000 ] - [ 0.0000088300000000, 0.0003378200000000, -0.0001698800000000 ] - [ 0.0002275400000000, 0.0003314800000000, 0.0001051800000000 ] - [ 0.0010297100000000, -0.0005339500000000, -0.0009219300000000 ] - [ 0.0007092600000000, -0.0002633200000000, -0.0003187200000000 ] - [ -0.0006021400000000, 0.0000868100000000, 0.0002566200000000 ] - [ -0.0007675300000000, 0.0002062900000000, 0.0003895600000000 ] - [ -0.0005798000000000, -0.0000874400000000, 0.0000127400000000 ] - [ 0.0000624400000000, -0.0007125000000000, -0.0006035400000000 ] - [ 0.0002389000000000, -0.0005251100000000, 0.0002505200000000 ] - [ 0.0004633200000000, -0.0009256200000000, -0.0005784600000000 ] - [ -0.0014269600000000, -0.0005422300000000, -0.0016001300000000 ] - [ 0.0010680000000000, -0.0001763300000000, 0.0011950100000000 ] - [ -0.0008834600000000, -0.0012403800000000, 0.0004464000000000 ] - [ 0.0009373300000000, 0.0004825800000000, -0.0007427800000000 ] - [ 0.0018949700000000, -0.0001651500000000, 0.0021913600000000 ] - [ -0.0009868700000000, 0.0006171100000000, -0.0020336000000000 ] - [ 0.0001149500000000, -0.0046787300000000, -0.0002169000000000 ] - [ -0.0027872800000000, 0.0038281800000000, -0.0023224400000000 ] - [ 0.0017130700000000, 0.0036485800000000, 0.0024133800000000 ] - [ -0.0412733500000000, -0.0634609100000000, -0.0214540100000000 ] - [ 0.0008838300000000, 0.0027509900000000, 0.0001865800000000 ] - [ -0.0013585500000000, 0.0027310700000000, -0.0009481400000000 ] - [ 0.0245286900000000, -0.0051793200000000, 0.0062426200000000 ] - [ 0.0013025600000000, 0.0010098100000000, -0.0001087500000000 ] - [ -0.0005181300000000, 0.0007205100000000, -0.0003042000000000 ] - [ -0.0022930900000000, -0.0013675800000000, -0.0006970900000000 ] - [ 0.0020252900000000, 0.0012294300000000, -0.0007378500000000 ] - [ -0.0003575500000000, 0.0008244600000000, -0.0001369200000000 ] - [ 0.0017133900000000, -0.0004018100000000, -0.0024950900000000 ] - [ -0.0027684600000000, -0.0004110100000000, 0.0025078600000000 ] - [ -0.0005728700000000, 0.0010704400000000, 0.0001827000000000 ] - [ -0.0021010400000000, -0.0179953200000000, -0.0082613000000000 ] - [ 0.0010394000000000, 0.0008910000000000, 0.0010101100000000 ] - [ 0.0003949900000000, 0.0008858200000000, -0.0014861700000000 ] - [ 0.0006100500000000, -0.0010173000000000, -0.0009179100000000 ] - [ -0.0008614800000000, 0.0006711900000000, 0.0006746500000000 ] - [ -0.0004754800000000, 0.0003779100000000, -0.0001915600000000 ] - [ 0.0002557700000000, -0.0001875000000000, -0.0004249900000000 ] - [ 0.0004963900000000, -0.0001950800000000, 0.0016616400000000 ] - [ 0.0002099600000000, 0.0004215700000000, 0.0004940900000000 ] - [ 0.0003964000000000, -0.0004403100000000, -0.0000610600000000 ] - [ 0.0003520100000000, -0.0007400700000000, 0.0000619000000000 ] - [ 0.0004430600000000, 0.0002194700000000, 0.0000935900000000 ] - [ 0.0009040200000000, -0.0008431000000000, 0.0002884400000000 ] - [ 0.0002888300000000, 0.0000075400000000, 0.0001837800000000 ] - [ 0.0006962600000000, -0.0000699900000000, 0.0000417000000000 ] - [ -0.0003342700000000, -0.0001495500000000, -0.0000750000000000 ] - [ -0.0003553000000000, 0.0005334200000000, 0.0003353800000000 ] - [ -0.0004183600000000, 0.0005516700000000, 0.0000243900000000 ] - [ -0.0001145300000000, -0.0002899200000000, -0.0001563600000000 ] - [ -0.0003318700000000, 0.0000727700000000, -0.0005291700000000 ] - [ -0.0001565300000000, 0.0002616600000000, -0.0003850600000000 ] - [ 0.0002235300000000, -0.0000359200000000, 0.0004333300000000 ] - [ 0.0003460500000000, -0.0000676000000000, -0.0000521900000000 ] - [ 0.0000312300000000, 0.0003410200000000, 0.0004851300000000 ] - [ -0.0007425200000000, 0.0001403800000000, -0.0000242100000000 ] - [ -0.0005567100000000, -0.0000382600000000, 0.0001097800000000 ] - [ -0.0007259400000000, 0.0005508800000000, -0.0000036800000000 ] - [ -0.0002233200000000, -0.0005226600000000, 0.0013080800000000 ] - [ -0.0009983200000000, -0.0002204100000000, -0.0008550100000000 ] - [ -0.0005111200000000, 0.0003368500000000, -0.0002867200000000 ] - [ -0.0005963400000000, -0.0008467200000000, 0.0005156200000000 ] - [ 0.0009245000000000, 0.0001834600000000, -0.0004540500000000 ] - [ 0.0003493200000000, 0.0003010100000000, 0.0004861600000000 ] - [ 0.0001030800000000, -0.0000474000000000, 0.0004735800000000 ] - [ -0.0008005100000000, -0.0006361700000000, -0.0000370000000000 ] - [ 0.0001579200000000, 0.0007616200000000, -0.0014380800000000 ] - [ 0.0004117600000000, 0.0003635100000000, 0.0030754600000000 ] - [ 0.0003456100000000, -0.0014303500000000, -0.0023078500000000 ] - [ 0.0003523400000000, 0.0011277800000000, 0.0004947200000000 ] - [ -0.0026769400000000, 0.0023899000000000, 0.0015751500000000 ] - [ 0.0036363100000000, 0.0011700000000000, -0.0042006600000000 ] - [ 0.0003710900000000, 0.0014058300000000, -0.0002858900000000 ] - [ 0.0004986100000000, -0.0005537500000000, -0.0000617900000000 ] - [ -0.0002395800000000, 0.0004144100000000, -0.0006618100000000 ] - [ 0.0019852700000000, 0.0006495500000000, 0.0005757300000000 ]- atom: 52 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029838500000000, -0.0079940000000000, -0.0002210500000000 ] - [ 0.0050261000000000, -0.0103151900000000, -0.0008998000000000 ] - [ 0.0003228200000000, 0.0034515700000000, -0.0003791600000000 ] - [ 0.0016624200000000, -0.0026315900000000, -0.0006561000000000 ] - [ 0.0000093700000000, 0.0017016400000000, -0.0000632400000000 ] - [ 0.0010143800000000, 0.0014917500000000, -0.0008515600000000 ] - [ -0.0012274700000000, -0.0001236100000000, -0.0004731900000000 ] - [ -0.0003062900000000, 0.0000138400000000, 0.0026642400000000 ] - [ -0.0004861300000000, 0.0013546000000000, 0.0005747500000000 ] - [ 0.0001318200000000, -0.0018593800000000, 0.0003477000000000 ] - [ -0.0003856800000000, 0.0006694500000000, 0.0011704700000000 ] - [ -0.0001950400000000, 0.0007155100000000, -0.0003407300000000 ] - [ 0.0003096600000000, -0.0000768900000000, -0.0001494500000000 ] - [ 0.0003882800000000, -0.0005481100000000, -0.0002083800000000 ] - [ 0.0003411900000000, 0.0006529800000000, -0.0003904200000000 ] - [ 0.0004983100000000, -0.0010329400000000, -0.0004347500000000 ] - [ 0.0003660300000000, 0.0000513200000000, -0.0006422100000000 ] - [ 0.0004924100000000, 0.0002878500000000, -0.0001007500000000 ] - [ -0.0010458100000000, -0.0008410500000000, 0.0010120000000000 ] - [ -0.0000678600000000, -0.0009392400000000, -0.0007405100000000 ] - [ -0.0004348000000000, 0.0010566500000000, 0.0003799900000000 ] - [ -0.0010442100000000, -0.0063895900000000, -0.0016171500000000 ] - [ 0.0000605500000000, 0.0020224400000000, -0.0011258800000000 ] - [ -0.0006459500000000, 0.0023144200000000, 0.0015065300000000 ] - [ -0.0042327400000000, 0.0001132400000000, -0.0011376000000000 ] - [ 0.0032734600000000, 0.0029298500000000, -0.0032763700000000 ] - [ -0.0003630600000000, 0.0006972800000000, -0.0005653400000000 ] - [ -0.0231849500000000, -0.0581898300000000, -0.0208719400000000 ] - [ 0.0019522300000000, 0.0016685300000000, 0.0009117900000000 ] - [ -0.0004896200000000, 0.0018704300000000, -0.0023193700000000 ] - [ 0.0003708900000000, -0.0003429000000000, -0.0017605200000000 ] - [ -0.0003055300000000, 0.0014068200000000, 0.0021026400000000 ] - [ -0.0004573900000000, 0.0009359000000000, 0.0003856800000000 ] - [ 0.0012684200000000, -0.0005594500000000, -0.0005904500000000 ] - [ 0.0004544800000000, 0.0003107800000000, 0.0004401100000000 ] - [ 0.0007743500000000, 0.0000407300000000, -0.0001661600000000 ] - [ -0.0008659800000000, 0.0001354100000000, 0.0002352600000000 ] - [ -0.0007058900000000, 0.0000208400000000, 0.0001040700000000 ] - [ -0.0008961300000000, 0.0003096500000000, 0.0004696400000000 ] - [ 0.0003895900000000, -0.0005646200000000, 0.0003773100000000 ] - [ 0.0002049100000000, -0.0007450300000000, -0.0004707600000000 ] - [ -0.0000136100000000, -0.0003486300000000, 0.0003593500000000 ] - [ 0.0009780100000000, -0.0007354100000000, 0.0018422500000000 ] - [ -0.0015171300000000, -0.0011014600000000, -0.0009563000000000 ] - [ 0.0004323300000000, -0.0000368000000000, -0.0002107100000000 ] - [ 0.0005561300000000, -0.0002620400000000, 0.0002829900000000 ] - [ -0.0004018900000000, 0.0003872300000000, -0.0026499000000000 ] - [ 0.0024785600000000, -0.0003999000000000, 0.0015734100000000 ] - [ -0.0010277700000000, 0.0041054100000000, 0.0001717100000000 ] - [ 0.0018745400000000, -0.0043656600000000, 0.0022732600000000 ] - [ -0.0026194300000000, -0.0042580800000000, -0.0024625200000000 ] - [ 0.0425967800000000, 0.0640030200000000, 0.0218578500000000 ] - [ -0.0012802200000000, -0.0027553300000000, -0.0010848600000000 ] - [ 0.0009606700000000, -0.0027750300000000, 0.0000482300000000 ] - [ -0.0239477700000000, 0.0049817300000000, -0.0058022800000000 ] - [ -0.0007000900000000, -0.0009826000000000, 0.0005610500000000 ] - [ 0.0011275400000000, -0.0006902300000000, 0.0007574600000000 ] - [ 0.0010746700000000, 0.0009629700000000, 0.0006250700000000 ] - [ -0.0032904400000000, -0.0016627600000000, 0.0006892900000000 ] - [ -0.0008636100000000, -0.0012409900000000, 0.0000612300000000 ] - [ -0.0030027500000000, 0.0006869100000000, 0.0025492700000000 ] - [ 0.0014795700000000, 0.0006851000000000, -0.0024573900000000 ] - [ -0.0006981400000000, -0.0007922700000000, -0.0001558500000000 ] - [ 0.0032130800000000, 0.0183557000000000, 0.0078747200000000 ] - [ 0.0002371300000000, -0.0006223200000000, -0.0010111500000000 ] - [ 0.0008769200000000, -0.0006050600000000, 0.0014888700000000 ] - [ -0.0012208500000000, 0.0010566500000000, 0.0004848100000000 ] - [ 0.0002567100000000, -0.0006377500000000, -0.0011128900000000 ] - [ -0.0001261900000000, -0.0003460200000000, -0.0002486500000000 ] - [ 0.0001721500000000, 0.0001748800000000, 0.0013481600000000 ] - [ -0.0000706100000000, 0.0001670900000000, -0.0007390300000000 ] - [ 0.0002097100000000, -0.0004431400000000, 0.0004194100000000 ] - [ 0.0004920400000000, -0.0001222100000000, 0.0000749100000000 ] - [ 0.0005366900000000, 0.0001511800000000, -0.0000464300000000 ] - [ 0.0004432600000000, -0.0007958000000000, -0.0000668000000000 ] - [ 0.0002939900000000, 0.0004351100000000, -0.0002212200000000 ] - [ 0.0009199800000000, -0.0004330200000000, -0.0001101300000000 ] - [ 0.0005138600000000, -0.0003322800000000, 0.0000319400000000 ] - [ -0.0005591200000000, 0.0007284500000000, 0.0000441200000000 ] - [ -0.0005341600000000, 0.0000430200000000, -0.0003636500000000 ] - [ -0.0004704600000000, 0.0000269900000000, -0.0000519100000000 ] - [ -0.0003018900000000, 0.0003155600000000, -0.0007606400000000 ] - [ -0.0000844400000000, -0.0000523800000000, -0.0003804000000000 ] - [ -0.0002626400000000, -0.0002362600000000, -0.0005269100000000 ] - [ 0.0003707800000000, 0.0000090000000000, 0.0000089400000000 ] - [ 0.0002535300000000, 0.0000326300000000, 0.0004909000000000 ] - [ 0.0005661000000000, -0.0003693500000000, -0.0000408900000000 ] - [ -0.0004844900000000, 0.0002794600000000, -0.0000608600000000 ] - [ -0.0006652600000000, 0.0004514700000000, -0.0001975000000000 ] - [ -0.0004938400000000, -0.0001357600000000, -0.0000737400000000 ] - [ -0.0010436000000000, 0.0002509300000000, -0.0013026100000000 ] - [ -0.0002685300000000, -0.0000551700000000, 0.0008622200000000 ] - [ -0.0007552300000000, -0.0006120500000000, 0.0002959300000000 ] - [ 0.0018512000000000, 0.0005677600000000, -0.0005316000000000 ] - [ 0.0003435500000000, -0.0004643700000000, 0.0004316800000000 ] - [ 0.0009186700000000, -0.0005768200000000, -0.0005099400000000 ] - [ -0.0006974800000000, 0.0000231500000000, -0.0009318600000000 ] - [ 0.0002038500000000, 0.0006097400000000, -0.0004211500000000 ] - [ -0.0007534000000000, -0.0007879000000000, 0.0009795000000000 ] - [ 0.0000167100000000, -0.0003331500000000, -0.0021899900000000 ] - [ 0.0000844600000000, 0.0014407700000000, 0.0031965300000000 ] - [ 0.0000677800000000, -0.0011066200000000, 0.0004078600000000 ] - [ 0.0035854000000000, -0.0018147500000000, -0.0015675700000000 ] - [ -0.0027085600000000, -0.0006151700000000, 0.0042517500000000 ] - [ 0.0005177500000000, -0.0008314900000000, 0.0003125300000000 ] - [ 0.0007069100000000, 0.0009718000000000, 0.0001335800000000 ] - [ 0.0014437600000000, -0.0000048100000000, 0.0007324100000000 ] - [ -0.0007784600000000, -0.0002329300000000, -0.0005052200000000 ]- atom: 52 displacement: [ -0.0026821762645891, 0.0000000000000000, 0.0096335834706341 ] forces: - [ -0.0008191400000000, 0.0003519500000000, 0.0032603400000000 ] - [ -0.0011165500000000, 0.0007080200000000, 0.0038828800000000 ] - [ 0.0002088600000000, -0.0001757700000000, 0.0001723400000000 ] - [ 0.0003690000000000, 0.0004218300000000, 0.0012369400000000 ] - [ 0.0006117500000000, 0.0002183900000000, 0.0003376600000000 ] - [ 0.0005584700000000, 0.0000607500000000, 0.0003460100000000 ] - [ -0.0036133400000000, 0.0052352200000000, -0.0010245100000000 ] - [ -0.0032896200000000, -0.0043518500000000, -0.0010836800000000 ] - [ -0.0004205800000000, 0.0001879400000000, 0.0006008000000000 ] - [ 0.0053035000000000, 0.0000884000000000, -0.0073136400000000 ] - [ 0.0000818800000000, -0.0009872200000000, 0.0000546900000000 ] - [ 0.0001505700000000, 0.0010863300000000, 0.0000581600000000 ] - [ 0.0005335300000000, -0.0001028800000000, -0.0022449800000000 ] - [ 0.0006251300000000, 0.0001973000000000, -0.0023410800000000 ] - [ 0.0002831500000000, -0.0000134700000000, -0.0009493800000000 ] - [ -0.0001877700000000, -0.0002718600000000, -0.0023511700000000 ] - [ 0.0000964300000000, -0.0001909700000000, -0.0013993000000000 ] - [ 0.0001045100000000, -0.0002471800000000, -0.0015175500000000 ] - [ 0.0008659700000000, -0.0010747600000000, -0.0001207100000000 ] - [ 0.0008510700000000, 0.0008771500000000, -0.0000129400000000 ] - [ -0.0002960200000000, -0.0003286600000000, 0.0002834800000000 ] - [ -0.0002141600000000, 0.0015464900000000, 0.0137285900000000 ] - [ -0.0004685700000000, 0.0020986700000000, 0.0003242100000000 ] - [ -0.0004742900000000, -0.0018600100000000, 0.0003334400000000 ] - [ 0.0016598800000000, -0.0013915400000000, 0.0049598500000000 ] - [ 0.0021322700000000, -0.0020257500000000, 0.0071883800000000 ] - [ -0.0005660800000000, -0.0003625400000000, 0.0011277900000000 ] - [ 0.0632883100000000, 0.0158751500000000, 0.1242755900000000 ] - [ 0.0002834200000000, 0.0002238200000000, 0.0017904800000000 ] - [ 0.0002518700000000, 0.0005090500000000, 0.0019364700000000 ] - [ 0.0004571600000000, 0.0009881300000000, 0.0016352600000000 ] - [ 0.0004838600000000, 0.0005934800000000, 0.0010126500000000 ] - [ -0.0002694900000000, 0.0007932000000000, 0.0006468500000000 ] - [ -0.0009729100000000, 0.0002698100000000, -0.0006882000000000 ] - [ 0.0000273500000000, -0.0001116800000000, -0.0007563000000000 ] - [ -0.0002509800000000, 0.0000444600000000, -0.0003630300000000 ] - [ -0.0011703500000000, -0.0008536500000000, -0.0027076900000000 ] - [ -0.0012739400000000, -0.0005015000000000, -0.0019330700000000 ] - [ -0.0007757000000000, -0.0000959200000000, -0.0004092000000000 ] - [ 0.0003000600000000, -0.0022492900000000, -0.0051232600000000 ] - [ 0.0004511900000000, -0.0009657300000000, -0.0013021000000000 ] - [ 0.0002723400000000, -0.0009018200000000, -0.0013443400000000 ] - [ -0.0021793500000000, -0.0008904300000000, -0.0019081400000000 ] - [ -0.0023085000000000, -0.0007808500000000, -0.0024803200000000 ] - [ -0.0004941300000000, -0.0005800600000000, -0.0005116800000000 ] - [ 0.0004110000000000, 0.0001302800000000, -0.0006220900000000 ] - [ 0.0009805700000000, 0.0002547900000000, 0.0001045400000000 ] - [ 0.0006538900000000, -0.0002192200000000, 0.0003954500000000 ] - [ 0.0012635100000000, -0.0007266900000000, -0.0006884100000000 ] - [ -0.0006853800000000, 0.0000172300000000, -0.0004521900000000 ] - [ -0.0005422200000000, -0.0003177600000000, -0.0002836900000000 ] - [ -0.0939547300000000, -0.0097424600000000, -0.1763193300000000 ] - [ -0.0004333200000000, -0.0001833100000000, -0.0016613800000000 ] - [ -0.0005046100000000, 0.0003147400000000, -0.0016806700000000 ] - [ 0.0032663300000000, -0.0007295000000000, -0.0156484100000000 ] - [ 0.0006468800000000, 0.0002662200000000, -0.0006272500000000 ] - [ 0.0007792900000000, 0.0003226800000000, -0.0022995800000000 ] - [ -0.0019774100000000, -0.0004236200000000, -0.0015403500000000 ] - [ -0.0015700000000000, 0.0004067100000000, -0.0018708100000000 ] - [ -0.0007460900000000, -0.0000995700000000, -0.0003918800000000 ] - [ -0.0005145400000000, -0.0003923000000000, -0.0017091700000000 ] - [ -0.0009581200000000, 0.0005754300000000, -0.0012154700000000 ] - [ -0.0005824700000000, 0.0001297500000000, -0.0005122500000000 ] - [ 0.0340420900000000, -0.0054440200000000, 0.0488882900000000 ] - [ 0.0004224300000000, 0.0013482200000000, -0.0010962300000000 ] - [ 0.0005341800000000, -0.0004160900000000, -0.0013877600000000 ] - [ 0.0001816100000000, -0.0001489000000000, -0.0008199400000000 ] - [ -0.0003957800000000, 0.0002571800000000, -0.0003815300000000 ] - [ 0.0000373800000000, -0.0001220100000000, -0.0005835700000000 ] - [ -0.0011064500000000, -0.0010905400000000, 0.0004573500000000 ] - [ -0.0008998500000000, 0.0008558100000000, 0.0005144300000000 ] - [ -0.0000299900000000, -0.0000471300000000, 0.0003376600000000 ] - [ 0.0006450100000000, -0.0014243800000000, 0.0026765800000000 ] - [ 0.0008167600000000, 0.0012157900000000, 0.0019560500000000 ] - [ 0.0006029500000000, -0.0002202200000000, 0.0005060700000000 ] - [ 0.0026922100000000, -0.0004057100000000, 0.0010779300000000 ] - [ 0.0014999700000000, 0.0007147100000000, 0.0005399600000000 ] - [ 0.0017942800000000, -0.0014956000000000, 0.0006207200000000 ] - [ 0.0002947900000000, 0.0002418300000000, 0.0011451100000000 ] - [ -0.0000977700000000, 0.0002572900000000, 0.0006684400000000 ] - [ -0.0000417200000000, 0.0003287200000000, 0.0005301600000000 ] - [ 0.0000385900000000, -0.0002546300000000, 0.0031664200000000 ] - [ -0.0001964300000000, 0.0000501800000000, 0.0002805400000000 ] - [ -0.0001127800000000, -0.0000450400000000, 0.0003274200000000 ] - [ -0.0010291500000000, 0.0015256700000000, 0.0027375000000000 ] - [ -0.0001632000000000, 0.0004380200000000, 0.0016455400000000 ] - [ -0.0000205400000000, 0.0002087000000000, 0.0008620200000000 ] - [ -0.0003089100000000, 0.0002641500000000, 0.0014294200000000 ] - [ -0.0001567200000000, 0.0003141000000000, 0.0011737100000000 ] - [ -0.0005591000000000, 0.0002593000000000, 0.0003199300000000 ] - [ -0.0001139600000000, -0.0000603900000000, 0.0016227400000000 ] - [ -0.0002037500000000, -0.0004307700000000, 0.0020278400000000 ] - [ -0.0005796600000000, -0.0001565000000000, 0.0005694700000000 ] - [ -0.0039255000000000, -0.0002241700000000, 0.0048060200000000 ] - [ 0.0003887400000000, -0.0002789800000000, 0.0010258700000000 ] - [ 0.0004832200000000, 0.0004293800000000, 0.0009847700000000 ] - [ 0.0006280200000000, 0.0005031300000000, -0.0000777900000000 ] - [ 0.0003648000000000, 0.0002465000000000, 0.0002631900000000 ] - [ -0.0002420600000000, -0.0000349600000000, -0.0000888900000000 ] - [ 0.0027425400000000, 0.0024784200000000, 0.0012667700000000 ] - [ 0.0033446600000000, -0.0026564300000000, 0.0014410800000000 ] - [ 0.0007130900000000, 0.0000135100000000, 0.0006445200000000 ] - [ -0.0032744700000000, 0.0047076700000000, -0.0013665200000000 ] - [ -0.0051837100000000, -0.0034748600000000, -0.0019153900000000 ] - [ 0.0000527300000000, 0.0003844000000000, -0.0006326100000000 ] - [ 0.0008713700000000, 0.0003047600000000, -0.0000282200000000 ] - [ 0.0002948300000000, -0.0001626200000000, -0.0002139900000000 ] - [ 0.0005326500000000, 0.0006029900000000, -0.0002047700000000 ]- atom: 52 displacement: [ 0.0026821762645891, 0.0000000000000000, -0.0096335834706341 ] forces: - [ 0.0014351500000000, -0.0003630900000000, -0.0040676000000000 ] - [ 0.0017255000000000, -0.0007705500000000, -0.0046895800000000 ] - [ 0.0003866400000000, 0.0001462000000000, -0.0009436600000000 ] - [ 0.0005223400000000, 0.0000244400000000, -0.0021613600000000 ] - [ 0.0002627900000000, 0.0002545700000000, -0.0012538300000000 ] - [ 0.0003075100000000, 0.0004012700000000, -0.0012645000000000 ] - [ 0.0027492200000000, -0.0047807700000000, 0.0019604100000000 ] - [ 0.0024233500000000, 0.0048204800000000, 0.0020463600000000 ] - [ -0.0004469800000000, 0.0002784800000000, 0.0003232900000000 ] - [ -0.0059001300000000, -0.0001208600000000, 0.0080863100000000 ] - [ -0.0006802700000000, 0.0009570800000000, 0.0007220100000000 ] - [ -0.0007466600000000, -0.0011166000000000, 0.0007179800000000 ] - [ 0.0000627800000000, 0.0001446300000000, 0.0014945600000000 ] - [ -0.0000296000000000, -0.0001776500000000, 0.0015895600000000 ] - [ 0.0003113800000000, 0.0000472400000000, 0.0001830100000000 ] - [ 0.0010604000000000, -0.0001927000000000, 0.0014407700000000 ] - [ 0.0007748400000000, -0.0002733100000000, 0.0004847400000000 ] - [ 0.0007655200000000, -0.0002084900000000, 0.0006023500000000 ] - [ -0.0017508600000000, 0.0006238500000000, 0.0010315000000000 ] - [ -0.0017307100000000, -0.0013518900000000, 0.0009147100000000 ] - [ -0.0005757100000000, -0.0001294400000000, 0.0006308900000000 ] - [ -0.0002466600000000, -0.0016361900000000, -0.0139071200000000 ] - [ -0.0001291200000000, -0.0020788400000000, 0.0004333100000000 ] - [ -0.0001194400000000, 0.0019118200000000, 0.0004279600000000 ] - [ -0.0031488800000000, 0.0011687600000000, -0.0045186600000000 ] - [ -0.0035709300000000, 0.0019052900000000, -0.0069115800000000 ] - [ -0.0009101400000000, 0.0001465400000000, -0.0006567100000000 ] - [ -0.0595281300000000, -0.0140629000000000, -0.1232125700000000 ] - [ 0.0001689600000000, 0.0010593600000000, -0.0020165700000000 ] - [ 0.0001998600000000, 0.0007613700000000, -0.0021579800000000 ] - [ -0.0009053600000000, 0.0002891200000000, -0.0014025500000000 ] - [ -0.0009292100000000, 0.0006834700000000, -0.0007760900000000 ] - [ -0.0001812800000000, 0.0004841500000000, -0.0004158700000000 ] - [ 0.0024550000000000, -0.0004886300000000, 0.0002183100000000 ] - [ 0.0014514300000000, -0.0001061800000000, 0.0002850400000000 ] - [ 0.0017265700000000, -0.0002632100000000, -0.0001110300000000 ] - [ -0.0003068800000000, 0.0010816300000000, 0.0032006500000000 ] - [ -0.0002011600000000, 0.0007226300000000, 0.0024194300000000 ] - [ -0.0006992500000000, 0.0003186000000000, 0.0008939900000000 ] - [ 0.0001401100000000, 0.0009896200000000, 0.0049360900000000 ] - [ -0.0000035700000000, -0.0003104600000000, 0.0010772400000000 ] - [ 0.0001749100000000, -0.0003706800000000, 0.0011237400000000 ] - [ 0.0017541300000000, -0.0003770000000000, 0.0021425500000000 ] - [ 0.0018836600000000, -0.0004924100000000, 0.0027227600000000 ] - [ 0.0000472900000000, -0.0006939600000000, 0.0007344200000000 ] - [ 0.0010669300000000, 0.0000951400000000, 0.0001314600000000 ] - [ 0.0004904400000000, -0.0000342800000000, -0.0005978200000000 ] - [ 0.0008155300000000, 0.0004512600000000, -0.0008984900000000 ] - [ -0.0021678100000000, 0.0001520200000000, 0.0006856400000000 ] - [ -0.0001914500000000, -0.0006077300000000, 0.0004407800000000 ] - [ -0.0003284000000000, -0.0002398500000000, 0.0002810700000000 ] - [ 0.0897653300000000, 0.0094964200000000, 0.1746608500000000 ] - [ 0.0000138600000000, 0.0001525200000000, 0.0007552000000000 ] - [ 0.0000803400000000, -0.0003309800000000, 0.0007741700000000 ] - [ -0.0030826200000000, 0.0005786200000000, 0.0160207700000000 ] - [ -0.0000539500000000, -0.0002435700000000, 0.0010797700000000 ] - [ -0.0001889300000000, -0.0002914400000000, 0.0027601900000000 ] - [ 0.0007664400000000, 0.0000180300000000, 0.0014777500000000 ] - [ 0.0003070100000000, -0.0008546000000000, 0.0018440100000000 ] - [ -0.0004738700000000, -0.0003183500000000, 0.0003181900000000 ] - [ -0.0007522800000000, 0.0006732900000000, 0.0017201700000000 ] - [ -0.0003080900000000, -0.0002990900000000, 0.0012228100000000 ] - [ -0.0006847600000000, 0.0001449800000000, 0.0005257800000000 ] - [ -0.0321697300000000, 0.0055990300000000, -0.0483638500000000 ] - [ 0.0008465000000000, -0.0010797900000000, 0.0010745800000000 ] - [ 0.0007314800000000, 0.0006940000000000, 0.0013669800000000 ] - [ -0.0007786000000000, 0.0001771400000000, 0.0003665700000000 ] - [ -0.0002009200000000, -0.0002312800000000, -0.0000717400000000 ] - [ -0.0006320700000000, 0.0001485000000000, 0.0001316300000000 ] - [ 0.0015238000000000, 0.0010690500000000, 0.0004454400000000 ] - [ 0.0013151400000000, -0.0008759400000000, 0.0003868100000000 ] - [ 0.0004472100000000, 0.0000239800000000, 0.0005689300000000 ] - [ 0.0002383100000000, 0.0008449000000000, -0.0026619600000000 ] - [ 0.0000708600000000, -0.0017906500000000, -0.0019391600000000 ] - [ 0.0002822200000000, -0.0003579300000000, -0.0004843800000000 ] - [ -0.0014732000000000, -0.0000032900000000, -0.0010094500000000 ] - [ -0.0002830500000000, -0.0011326200000000, -0.0004665200000000 ] - [ -0.0005731600000000, 0.0010771600000000, -0.0005454400000000 ] - [ -0.0011864300000000, 0.0003346800000000, -0.0011801400000000 ] - [ -0.0007925700000000, 0.0003209800000000, -0.0007008800000000 ] - [ -0.0008467800000000, 0.0002445100000000, -0.0005604900000000 ] - [ -0.0004578000000000, 0.0002787900000000, -0.0041017600000000 ] - [ -0.0002197700000000, -0.0000253000000000, -0.0011920800000000 ] - [ -0.0003050500000000, 0.0000648800000000, -0.0012402900000000 ] - [ 0.0016386200000000, -0.0015685800000000, -0.0023049000000000 ] - [ 0.0007602100000000, -0.0004670500000000, -0.0012001600000000 ] - [ 0.0006193500000000, -0.0002402100000000, -0.0004165400000000 ] - [ -0.0009097600000000, 0.0001482100000000, -0.0015112000000000 ] - [ -0.0010637600000000, 0.0001041400000000, -0.0012597100000000 ] - [ -0.0006625600000000, 0.0001546400000000, -0.0003996200000000 ] - [ -0.0011614500000000, -0.0002228100000000, -0.0016123300000000 ] - [ -0.0010695600000000, 0.0001581500000000, -0.0020221300000000 ] - [ -0.0006872900000000, -0.0001227700000000, -0.0005498900000000 ] - [ 0.0052572200000000, -0.0000436000000000, -0.0048596000000000 ] - [ 0.0008783500000000, 0.0000033500000000, -0.0010422900000000 ] - [ 0.0007848300000000, -0.0007129900000000, -0.0010040500000000 ] - [ -0.0012390300000000, -0.0005408200000000, -0.0003618500000000 ] - [ -0.0009728800000000, -0.0002804100000000, -0.0007049200000000 ] - [ -0.0003572600000000, 0.0000046600000000, -0.0003513900000000 ] - [ -0.0023543100000000, -0.0024868500000000, -0.0003508100000000 ] - [ -0.0029624400000000, 0.0027176200000000, -0.0005270500000000 ] - [ -0.0002976800000000, 0.0000075400000000, 0.0002687700000000 ] - [ 0.0041916700000000, -0.0041677300000000, 0.0014236800000000 ] - [ 0.0061411400000000, 0.0040904800000000, 0.0020153100000000 ] - [ 0.0008365200000000, 0.0001898600000000, 0.0006666800000000 ] - [ 0.0003478800000000, 0.0001119600000000, 0.0001136600000000 ] - [ 0.0009289800000000, 0.0005787900000000, 0.0002986600000000 ] - [ 0.0006946400000000, -0.0001936000000000, 0.0002899000000000 ]- atom: 55 displacement: [ 0.0099999945830575, 0.0000000000000000, 0.0000104085936198 ] forces: - [ -0.0035018000000000, -0.0039442400000000, -0.0021401200000000 ] - [ -0.0046750800000000, 0.0050206000000000, -0.0020579100000000 ] - [ -0.0001627000000000, -0.0007264400000000, -0.0005087900000000 ] - [ -0.0089239900000000, 0.0065624500000000, -0.0013487800000000 ] - [ -0.0035975700000000, -0.0052584500000000, -0.0025311300000000 ] - [ -0.0000763200000000, 0.0000125200000000, -0.0006684500000000 ] - [ 0.0031764400000000, -0.0020368700000000, 0.0013080500000000 ] - [ 0.0047051900000000, 0.0033593600000000, 0.0003989600000000 ] - [ -0.0000335700000000, -0.0004265400000000, 0.0002174400000000 ] - [ -0.0041514000000000, 0.0007232300000000, 0.0046787100000000 ] - [ -0.0006789900000000, 0.0004189700000000, 0.0006598000000000 ] - [ -0.0008290900000000, -0.0011652100000000, 0.0007640900000000 ] - [ -0.0000504700000000, -0.0001994800000000, -0.0002715500000000 ] - [ -0.0000681100000000, 0.0006203100000000, -0.0002480900000000 ] - [ 0.0002568800000000, -0.0003259700000000, -0.0002781300000000 ] - [ 0.0004438200000000, 0.0002644100000000, -0.0001969000000000 ] - [ 0.0003240100000000, -0.0002851900000000, -0.0002025600000000 ] - [ 0.0005188000000000, -0.0006645100000000, -0.0002124100000000 ] - [ -0.0000943200000000, 0.0004874800000000, 0.0014172200000000 ] - [ -0.0002663800000000, 0.0001029200000000, 0.0062973700000000 ] - [ -0.0003138500000000, -0.0013200700000000, 0.0010849400000000 ] - [ 0.0031829500000000, 0.0009914400000000, -0.0039159600000000 ] - [ 0.0010348300000000, -0.0004288400000000, 0.0004901900000000 ] - [ 0.0001585200000000, -0.0008270400000000, 0.0000735200000000 ] - [ 0.0027206500000000, 0.0012560700000000, 0.0001449300000000 ] - [ 0.0635652300000000, 0.0221888200000000, -0.0271100900000000 ] - [ 0.0000398500000000, -0.0005600200000000, 0.0004548400000000 ] - [ 0.1188638600000000, 0.0402333100000000, -0.0135790900000000 ] - [ 0.0019646000000000, 0.0014078400000000, -0.0009619200000000 ] - [ 0.0008966000000000, 0.0002716500000000, -0.0002690400000000 ] - [ -0.0017780500000000, 0.0011714700000000, -0.0005505200000000 ] - [ -0.0018123900000000, 0.0009884800000000, -0.0014506900000000 ] - [ -0.0001705200000000, 0.0003601800000000, -0.0010055300000000 ] - [ 0.0002864100000000, -0.0001794700000000, -0.0009460200000000 ] - [ 0.0010619500000000, -0.0006877500000000, -0.0011913200000000 ] - [ 0.0013708500000000, -0.0004024300000000, -0.0005984900000000 ] - [ 0.0000521700000000, 0.0005099100000000, 0.0017407700000000 ] - [ -0.0001544700000000, 0.0005632100000000, 0.0016999100000000 ] - [ -0.0005902400000000, 0.0000707600000000, 0.0004873600000000 ] - [ 0.0005223600000000, -0.0004477600000000, 0.0010058100000000 ] - [ 0.0005406000000000, -0.0005356800000000, 0.0007687200000000 ] - [ 0.0004021700000000, -0.0007448500000000, 0.0002483000000000 ] - [ -0.0010165900000000, -0.0007793400000000, -0.0003355000000000 ] - [ -0.0012903900000000, -0.0009403200000000, -0.0001348400000000 ] - [ -0.0006448100000000, -0.0009587800000000, 0.0004518700000000 ] - [ -0.0017558800000000, -0.0001619300000000, -0.0010840700000000 ] - [ -0.0014377500000000, -0.0006314600000000, -0.0004603800000000 ] - [ -0.0002619100000000, 0.0001347900000000, -0.0007556300000000 ] - [ 0.0030906500000000, -0.0008198800000000, 0.0007265500000000 ] - [ 0.0014934000000000, -0.0009621100000000, 0.0004743800000000 ] - [ 0.0006102100000000, 0.0009977000000000, 0.0008156500000000 ] - [ 0.0466286300000000, 0.0239584200000000, 0.0158083300000000 ] - [ -0.0009288000000000, -0.0008298300000000, -0.0001476800000000 ] - [ -0.0007228100000000, 0.0009877700000000, -0.0002245000000000 ] - [ -0.2652475900000000, -0.1424318300000000, 0.0879318500000000 ] - [ -0.0010618500000000, 0.0004630100000000, 0.0008164600000000 ] - [ -0.0010605400000000, 0.0000083400000000, 0.0012052700000000 ] - [ -0.0019834000000000, -0.0031472100000000, -0.0008794800000000 ] - [ 0.0416198100000000, 0.0346136100000000, -0.0336792400000000 ] - [ -0.0012577700000000, 0.0007307300000000, -0.0001084500000000 ] - [ 0.0012670800000000, -0.0005865500000000, 0.0002241800000000 ] - [ 0.0019901300000000, 0.0003702700000000, 0.0009256100000000 ] - [ 0.0001983300000000, 0.0013822000000000, 0.0008713000000000 ] - [ 0.0144161100000000, 0.0220768400000000, -0.0332292200000000 ] - [ 0.0001180200000000, -0.0007501500000000, 0.0002616400000000 ] - [ 0.0004145800000000, 0.0008301400000000, 0.0000860100000000 ] - [ 0.0004431800000000, -0.0008044800000000, 0.0005587300000000 ] - [ 0.0004401600000000, 0.0000484900000000, 0.0009092300000000 ] - [ -0.0006526700000000, 0.0003828400000000, 0.0003490900000000 ] - [ 0.0016673200000000, 0.0005499900000000, 0.0007472000000000 ] - [ 0.0017354800000000, -0.0009160200000000, 0.0013659200000000 ] - [ 0.0006111600000000, 0.0001671600000000, 0.0009007700000000 ] - [ 0.0001361600000000, 0.0006236500000000, -0.0016651400000000 ] - [ -0.0005207500000000, -0.0016127700000000, -0.0010938900000000 ] - [ 0.0003172100000000, -0.0001139200000000, -0.0002056200000000 ] - [ 0.0000245300000000, -0.0010908100000000, 0.0012063400000000 ] - [ 0.0001208300000000, -0.0002253800000000, 0.0003142100000000 ] - [ -0.0001501600000000, 0.0006596300000000, -0.0001472700000000 ] - [ -0.0000161300000000, 0.0003055600000000, 0.0002585600000000 ] - [ -0.0002671600000000, 0.0004059100000000, 0.0004018300000000 ] - [ -0.0005960900000000, 0.0005139700000000, -0.0000359300000000 ] - [ -0.0002715200000000, 0.0000805200000000, -0.0018316700000000 ] - [ -0.0005332000000000, -0.0000395600000000, -0.0010056400000000 ] - [ -0.0002335500000000, 0.0002712000000000, -0.0007768900000000 ] - [ 0.0002910100000000, -0.0003306900000000, -0.0006414500000000 ] - [ 0.0002637500000000, 0.0000667800000000, -0.0011662600000000 ] - [ 0.0002211300000000, 0.0001525500000000, -0.0000290300000000 ] - [ -0.0012230700000000, 0.0002194300000000, -0.0006988300000000 ] - [ -0.0009387300000000, -0.0000205900000000, -0.0001102100000000 ] - [ -0.0007184300000000, 0.0004298900000000, -0.0001594300000000 ] - [ -0.0003570300000000, -0.0002295000000000, 0.0003160400000000 ] - [ -0.0003253900000000, -0.0002494700000000, 0.0001095300000000 ] - [ -0.0005668300000000, 0.0001453800000000, -0.0003016800000000 ] - [ -0.0006849800000000, -0.0011908300000000, -0.0008299800000000 ] - [ 0.0003240800000000, 0.0001558800000000, -0.0008254000000000 ] - [ 0.0003971300000000, -0.0000399000000000, -0.0002967400000000 ] - [ 0.0001945800000000, 0.0000993000000000, -0.0002075000000000 ] - [ 0.0007038100000000, 0.0002633900000000, -0.0004372300000000 ] - [ 0.0006252000000000, 0.0005903400000000, -0.0007298600000000 ] - [ 0.0003204800000000, 0.0004069400000000, 0.0014349100000000 ] - [ 0.0005417300000000, -0.0004919700000000, 0.0012258300000000 ] - [ 0.0001746400000000, 0.0004539500000000, 0.0004916900000000 ] - [ -0.0013408600000000, 0.0006572200000000, -0.0000366500000000 ] - [ -0.0142957700000000, -0.0024878900000000, 0.0032896800000000 ] - [ -0.0001070900000000, 0.0007617600000000, -0.0002093900000000 ] - [ 0.0028720200000000, -0.0007792500000000, -0.0009132200000000 ] - [ 0.0025502900000000, 0.0018270800000000, -0.0008839800000000 ] - [ 0.0014872700000000, 0.0004112100000000, 0.0001018000000000 ]- atom: 55 displacement: [ -0.0099999945830575, 0.0000000000000000, -0.0000104085936198 ] forces: - [ 0.0041282800000000, 0.0039521400000000, 0.0013816500000000 ] - [ 0.0052981000000000, -0.0051094800000000, 0.0013057700000000 ] - [ 0.0007554600000000, 0.0007062300000000, -0.0002657300000000 ] - [ 0.0098392200000000, -0.0061307500000000, 0.0004354800000000 ] - [ 0.0044919300000000, 0.0057357600000000, 0.0016183900000000 ] - [ 0.0009500800000000, 0.0004540400000000, -0.0002488100000000 ] - [ -0.0040750600000000, 0.0025110700000000, -0.0003952300000000 ] - [ -0.0056166000000000, -0.0029433100000000, 0.0005196500000000 ] - [ -0.0008354400000000, 0.0008987400000000, 0.0007071400000000 ] - [ 0.0035847700000000, -0.0007650500000000, -0.0039424000000000 ] - [ 0.0000782500000000, -0.0004539200000000, 0.0001176300000000 ] - [ 0.0002354800000000, 0.0011478500000000, 0.0000084700000000 ] - [ 0.0006498300000000, 0.0002324700000000, -0.0005123500000000 ] - [ 0.0006660200000000, -0.0005970000000000, -0.0005385300000000 ] - [ 0.0003389100000000, 0.0003638500000000, -0.0005045500000000 ] - [ 0.0004264000000000, -0.0007316900000000, -0.0007257200000000 ] - [ 0.0005471000000000, -0.0001705000000000, -0.0007184700000000 ] - [ 0.0003492000000000, 0.0002110700000000, -0.0007107300000000 ] - [ -0.0007722500000000, -0.0009529000000000, -0.0004980300000000 ] - [ -0.0005562900000000, -0.0005630900000000, -0.0054088900000000 ] - [ -0.0005501300000000, 0.0008728500000000, -0.0001658900000000 ] - [ -0.0038491500000000, -0.0010245100000000, 0.0047200300000000 ] - [ -0.0016685200000000, 0.0005104000000000, 0.0002760800000000 ] - [ -0.0007596700000000, 0.0008711000000000, 0.0007105300000000 ] - [ -0.0042211000000000, -0.0014924100000000, 0.0003531300000000 ] - [ -0.0649567700000000, -0.0216842800000000, 0.0265376200000000 ] - [ -0.0015164500000000, 0.0003402300000000, 0.0000301100000000 ] - [ -0.1260966700000000, -0.0443890500000000, 0.0160491600000000 ] - [ -0.0015324800000000, -0.0001219200000000, 0.0007375800000000 ] - [ -0.0004562500000000, 0.0010126700000000, 0.0000387200000000 ] - [ 0.0013427800000000, 0.0001016300000000, 0.0007802400000000 ] - [ 0.0013802200000000, 0.0002820300000000, 0.0016809100000000 ] - [ -0.0002752600000000, 0.0009189100000000, 0.0012400800000000 ] - [ 0.0012057700000000, -0.0000524800000000, 0.0004531800000000 ] - [ 0.0004287300000000, 0.0004582200000000, 0.0007042800000000 ] - [ 0.0001084600000000, 0.0001764100000000, 0.0001111400000000 ] - [ -0.0015437900000000, -0.0002876900000000, -0.0012699300000000 ] - [ -0.0013405600000000, -0.0003376700000000, -0.0012261500000000 ] - [ -0.0008964400000000, 0.0001587000000000, -0.0000006500000000 ] - [ -0.0000794200000000, -0.0008336600000000, -0.0012571100000000 ] - [ -0.0000989600000000, -0.0007449900000000, -0.0010179400000000 ] - [ 0.0000391000000000, -0.0005296900000000, -0.0004821200000000 ] - [ 0.0005768500000000, -0.0004957100000000, 0.0005698400000000 ] - [ 0.0008420000000000, -0.0003380400000000, 0.0003620000000000 ] - [ 0.0001961500000000, -0.0003175800000000, -0.0002294100000000 ] - [ 0.0032601600000000, 0.0003873700000000, 0.0006184000000000 ] - [ 0.0029347400000000, 0.0008622200000000, -0.0000216200000000 ] - [ 0.0017556300000000, 0.0000928500000000, 0.0002738300000000 ] - [ -0.0040084600000000, 0.0002527900000000, -0.0007834500000000 ] - [ -0.0024034400000000, 0.0003954900000000, -0.0005181800000000 ] - [ -0.0015181300000000, -0.0015884800000000, -0.0008612300000000 ] - [ -0.0479119700000000, -0.0245421900000000, -0.0170824100000000 ] - [ 0.0005456100000000, 0.0008112300000000, -0.0007508200000000 ] - [ 0.0003269800000000, -0.0010191400000000, -0.0006709300000000 ] - [ 0.2739107200000000, 0.1477485200000000, -0.0892358800000000 ] - [ 0.0016388600000000, -0.0004435400000000, -0.0003964900000000 ] - [ 0.0016420300000000, 0.0000191800000000, -0.0007931900000000 ] - [ 0.0007474500000000, 0.0027329900000000, 0.0008100200000000 ] - [ -0.0424466500000000, -0.0344863100000000, 0.0331352700000000 ] - [ 0.0000119900000000, -0.0011612700000000, 0.0000383600000000 ] - [ -0.0025575100000000, 0.0008695700000000, -0.0001869700000000 ] - [ -0.0032804000000000, -0.0000798400000000, -0.0008879800000000 ] - [ -0.0014770400000000, -0.0011031300000000, -0.0008407300000000 ] - [ -0.0132549700000000, -0.0221371400000000, 0.0337151300000000 ] - [ 0.0011692600000000, 0.0010271200000000, -0.0003038100000000 ] - [ 0.0008642300000000, -0.0005568800000000, -0.0001203900000000 ] - [ -0.0010234900000000, 0.0008423700000000, -0.0009753900000000 ] - [ -0.0010241600000000, -0.0000130800000000, -0.0013301200000000 ] - [ 0.0000816200000000, -0.0003546600000000, -0.0007723800000000 ] - [ -0.0012782800000000, -0.0005728300000000, 0.0001448400000000 ] - [ -0.0013425500000000, 0.0009083900000000, -0.0004739100000000 ] - [ -0.0002125600000000, -0.0001882000000000, -0.0000096500000000 ] - [ 0.0007650700000000, -0.0012070400000000, 0.0017187100000000 ] - [ 0.0014307500000000, 0.0010512300000000, 0.0011383700000000 ] - [ 0.0005823300000000, -0.0004653100000000, 0.0002414600000000 ] - [ 0.0012119600000000, 0.0006814600000000, -0.0011410400000000 ] - [ 0.0011120700000000, -0.0002010000000000, -0.0002460200000000 ] - [ 0.0013947000000000, -0.0010941100000000, 0.0002195600000000 ] - [ -0.0008856300000000, 0.0002720400000000, -0.0002895500000000 ] - [ -0.0006348300000000, 0.0001695400000000, -0.0004372200000000 ] - [ -0.0003011800000000, 0.0000580200000000, 0.0000029500000000 ] - [ -0.0001268000000000, -0.0000619300000000, 0.0009582900000000 ] - [ 0.0001375600000000, 0.0000578000000000, 0.0001235500000000 ] - [ -0.0001653600000000, -0.0002574600000000, -0.0001092000000000 ] - [ 0.0002773700000000, 0.0003060400000000, 0.0010741700000000 ] - [ 0.0003087200000000, -0.0000972600000000, 0.0015991500000000 ] - [ 0.0003528700000000, -0.0001868400000000, 0.0004519700000000 ] - [ -0.0000108000000000, 0.0002042700000000, 0.0006383600000000 ] - [ -0.0002958400000000, 0.0004489800000000, 0.0000312700000000 ] - [ -0.0005194100000000, -0.0000102600000000, 0.0000914700000000 ] - [ -0.0009223100000000, -0.0000516100000000, -0.0002860300000000 ] - [ -0.0009520900000000, -0.0000317500000000, -0.0000715000000000 ] - [ -0.0007094700000000, -0.0004327400000000, 0.0003433700000000 ] - [ 0.0019687900000000, 0.0009252700000000, 0.0008137800000000 ] - [ 0.0009468200000000, -0.0004486200000000, 0.0008085000000000 ] - [ 0.0008812900000000, -0.0002459100000000, 0.0002635800000000 ] - [ -0.0007702000000000, -0.0001315600000000, -0.0002145900000000 ] - [ -0.0012773600000000, -0.0002889800000000, 0.0000110800000000 ] - [ -0.0012007100000000, -0.0006231800000000, 0.0003091900000000 ] - [ 0.0000828800000000, -0.0003893100000000, -0.0005556600000000 ] - [ -0.0001258700000000, 0.0005177100000000, -0.0003368300000000 ] - [ 0.0002383900000000, -0.0004492100000000, 0.0004021500000000 ] - [ 0.0022478100000000, -0.0000791500000000, 0.0000629300000000 ] - [ 0.0152748300000000, 0.0028996800000000, -0.0027971700000000 ] - [ 0.0010038400000000, -0.0001987600000000, 0.0002428300000000 ] - [ -0.0016542400000000, 0.0012104400000000, 0.0009748300000000 ] - [ -0.0013231300000000, -0.0014125500000000, 0.0009482200000000 ] - [ -0.0002543000000000, 0.0000096800000000, -0.0000354000000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018952900000000, -0.0025062600000000, -0.0017295600000000 ] - [ 0.0000008700000000, 0.0036067000000000, -0.0014163500000000 ] - [ 0.0004682500000000, -0.0012478700000000, -0.0004900000000000 ] - [ 0.0016120600000000, 0.0051471400000000, -0.0024146000000000 ] - [ -0.0025834700000000, -0.0032544300000000, -0.0019183000000000 ] - [ 0.0007189800000000, -0.0012445700000000, -0.0005064200000000 ] - [ 0.0015400400000000, -0.0035060700000000, 0.0034707200000000 ] - [ 0.0014975700000000, 0.0070816400000000, 0.0020651800000000 ] - [ -0.0005085100000000, -0.0012947800000000, -0.0000280500000000 ] - [ -0.0026691300000000, 0.0008607900000000, 0.0035700500000000 ] - [ 0.0002048300000000, 0.0002422000000000, 0.0000738900000000 ] - [ -0.0006446200000000, -0.0012954000000000, 0.0007418200000000 ] - [ 0.0000686100000000, -0.0002863200000000, 0.0000542100000000 ] - [ 0.0001579600000000, 0.0009183500000000, 0.0001458800000000 ] - [ 0.0003417400000000, -0.0005643000000000, -0.0001747700000000 ] - [ 0.0002567600000000, 0.0006615100000000, 0.0001231700000000 ] - [ 0.0001696900000000, -0.0004774000000000, -0.0003467500000000 ] - [ 0.0005457000000000, -0.0008451600000000, -0.0001817400000000 ] - [ 0.0000141500000000, 0.0003281500000000, -0.0002735300000000 ] - [ -0.0019344500000000, 0.0002886800000000, 0.0040194800000000 ] - [ -0.0005494900000000, -0.0015705900000000, 0.0007785400000000 ] - [ 0.0013142700000000, 0.0036610300000000, -0.0032490200000000 ] - [ 0.0017263600000000, -0.0025851500000000, 0.0015948000000000 ] - [ -0.0003933200000000, -0.0013378100000000, -0.0000532900000000 ] - [ -0.0009734400000000, -0.0020390100000000, -0.0005995400000000 ] - [ 0.0204435700000000, 0.0773217600000000, -0.0479639100000000 ] - [ -0.0011828600000000, -0.0011492400000000, 0.0011184400000000 ] - [ 0.0406649900000000, 0.0707189800000000, -0.0106334600000000 ] - [ 0.0009150200000000, -0.0010721300000000, 0.0001079400000000 ] - [ -0.0008753600000000, -0.0004639100000000, 0.0001130500000000 ] - [ -0.0006347900000000, 0.0006914800000000, -0.0002457200000000 ] - [ -0.0013876900000000, 0.0010798400000000, -0.0004079100000000 ] - [ 0.0000184700000000, 0.0003236100000000, -0.0004990200000000 ] - [ 0.0011355800000000, -0.0000495900000000, 0.0001818000000000 ] - [ 0.0003358300000000, -0.0001651600000000, -0.0006420500000000 ] - [ 0.0013131900000000, -0.0004041200000000, -0.0004155200000000 ] - [ -0.0002167800000000, 0.0005871700000000, 0.0016710700000000 ] - [ 0.0000556300000000, 0.0004084500000000, 0.0015986700000000 ] - [ -0.0005893300000000, -0.0000862700000000, 0.0002318700000000 ] - [ 0.0004370800000000, -0.0002465100000000, 0.0015134100000000 ] - [ 0.0006159700000000, -0.0005039600000000, 0.0010815000000000 ] - [ 0.0005076600000000, -0.0008759200000000, -0.0000237600000000 ] - [ -0.0005195300000000, -0.0007348100000000, -0.0000157000000000 ] - [ -0.0002706400000000, -0.0006320500000000, 0.0003317300000000 ] - [ -0.0003929300000000, -0.0008768500000000, 0.0005755500000000 ] - [ -0.0007504400000000, 0.0003558000000000, -0.0014548900000000 ] - [ -0.0008032000000000, -0.0004468000000000, -0.0003504500000000 ] - [ 0.0004566600000000, 0.0001093800000000, -0.0004517800000000 ] - [ 0.0008162800000000, -0.0009388800000000, 0.0013145100000000 ] - [ 0.0007423400000000, -0.0007176200000000, 0.0004230800000000 ] - [ -0.0001889800000000, 0.0005059600000000, 0.0003591300000000 ] - [ 0.0273135700000000, -0.0049739300000000, 0.0065366500000000 ] - [ -0.0014923800000000, 0.0006985300000000, -0.0004952800000000 ] - [ 0.0002043400000000, 0.0009857800000000, -0.0000737100000000 ] - [ -0.1442677100000000, -0.1568584800000000, 0.1274705600000000 ] - [ 0.0002937400000000, 0.0012310100000000, -0.0000339900000000 ] - [ 0.0007455600000000, 0.0012228300000000, 0.0003147900000000 ] - [ -0.0021256500000000, 0.0014929100000000, 0.0010654100000000 ] - [ 0.0326326500000000, 0.0053028900000000, -0.0202393500000000 ] - [ -0.0002834600000000, 0.0009572300000000, -0.0000845500000000 ] - [ -0.0000528200000000, 0.0001078900000000, 0.0001969600000000 ] - [ 0.0004529900000000, -0.0005809400000000, 0.0003980400000000 ] - [ -0.0003873300000000, 0.0010872700000000, 0.0005138800000000 ] - [ 0.0263283400000000, 0.0061296100000000, -0.0314625300000000 ] - [ -0.0003695700000000, 0.0017480900000000, 0.0012137300000000 ] - [ 0.0008259300000000, 0.0012916300000000, -0.0003047700000000 ] - [ -0.0003264800000000, -0.0002943000000000, -0.0002916400000000 ] - [ 0.0005269500000000, -0.0002944700000000, 0.0001999900000000 ] - [ -0.0006656700000000, 0.0004841200000000, 0.0000830900000000 ] - [ 0.0008741500000000, 0.0006436800000000, 0.0003851800000000 ] - [ 0.0011228700000000, -0.0010491000000000, 0.0008777700000000 ] - [ 0.0003177000000000, 0.0003513100000000, 0.0006247300000000 ] - [ 0.0003353900000000, 0.0004763200000000, -0.0015271500000000 ] - [ -0.0006916800000000, -0.0017111800000000, -0.0008681900000000 ] - [ 0.0003168500000000, 0.0001628600000000, -0.0000344700000000 ] - [ 0.0001839100000000, -0.0014162800000000, -0.0007646200000000 ] - [ 0.0008567000000000, 0.0000085800000000, 0.0003016500000000 ] - [ 0.0000234800000000, 0.0009057900000000, -0.0002542000000000 ] - [ -0.0006372300000000, 0.0000584100000000, -0.0005385000000000 ] - [ -0.0001232800000000, 0.0002956600000000, 0.0002476800000000 ] - [ -0.0006115700000000, 0.0005911200000000, -0.0001505200000000 ] - [ -0.0003917000000000, -0.0000119500000000, -0.0021117000000000 ] - [ -0.0007563300000000, -0.0000400200000000, -0.0010740600000000 ] - [ -0.0002497900000000, 0.0003658100000000, -0.0006988000000000 ] - [ 0.0006157400000000, -0.0006462300000000, -0.0006529200000000 ] - [ 0.0002151400000000, 0.0001256900000000, -0.0010014700000000 ] - [ 0.0001267000000000, 0.0003345000000000, 0.0002107700000000 ] - [ -0.0010165100000000, 0.0002165900000000, -0.0008728500000000 ] - [ -0.0009842200000000, -0.0002311500000000, 0.0008269100000000 ] - [ -0.0006899000000000, 0.0005566400000000, -0.0000555200000000 ] - [ -0.0004565200000000, -0.0001992600000000, 0.0000635300000000 ] - [ -0.0005272500000000, -0.0003649300000000, -0.0002167800000000 ] - [ -0.0006099000000000, 0.0002245000000000, -0.0003823200000000 ] - [ -0.0000958900000000, -0.0018471100000000, -0.0013734100000000 ] - [ 0.0007277000000000, 0.0005319900000000, -0.0011039300000000 ] - [ 0.0004823000000000, 0.0002410300000000, 0.0000016300000000 ] - [ -0.0001800000000000, 0.0000575000000000, -0.0002417000000000 ] - [ -0.0000203500000000, -0.0003948300000000, -0.0000450500000000 ] - [ 0.0003105600000000, 0.0004495800000000, -0.0006140700000000 ] - [ 0.0001077000000000, -0.0000244200000000, 0.0009693800000000 ] - [ -0.0003317500000000, -0.0006122400000000, 0.0005773600000000 ] - [ -0.0000346600000000, 0.0007831100000000, 0.0003655300000000 ] - [ 0.0005558500000000, 0.0012806300000000, 0.0014462400000000 ] - [ -0.0022793900000000, -0.0036443800000000, -0.0279650000000000 ] - [ 0.0003234100000000, 0.0012744900000000, -0.0003201300000000 ] - [ 0.0019195800000000, -0.0012092700000000, 0.0002109600000000 ] - [ 0.0019462800000000, 0.0015569800000000, -0.0003026100000000 ] - [ 0.0008411200000000, 0.0006922400000000, 0.0002799600000000 ]- atom: 55 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0024859100000000, 0.0024641200000000, 0.0009554600000000 ] - [ 0.0005950600000000, -0.0036204900000000, 0.0006516900000000 ] - [ 0.0001304300000000, 0.0012130400000000, -0.0002758000000000 ] - [ -0.0007402700000000, -0.0047075800000000, 0.0014945300000000 ] - [ 0.0034539900000000, 0.0037230200000000, 0.0010058400000000 ] - [ 0.0001440500000000, 0.0017095400000000, -0.0004126800000000 ] - [ -0.0023990700000000, 0.0039652600000000, -0.0025671100000000 ] - [ -0.0023612200000000, -0.0066065300000000, -0.0010944700000000 ] - [ -0.0003641200000000, 0.0017526400000000, 0.0009415700000000 ] - [ 0.0020636200000000, -0.0008869100000000, -0.0027902300000000 ] - [ -0.0007953600000000, -0.0002730800000000, 0.0006892600000000 ] - [ 0.0000496100000000, 0.0012601400000000, 0.0000272300000000 ] - [ 0.0005264200000000, 0.0003166600000000, -0.0008224400000000 ] - [ 0.0004370400000000, -0.0008866600000000, -0.0009152700000000 ] - [ 0.0002535900000000, 0.0005964400000000, -0.0005945300000000 ] - [ 0.0006123100000000, -0.0011234100000000, -0.0010410100000000 ] - [ 0.0006992900000000, 0.0000165100000000, -0.0005719600000000 ] - [ 0.0003230400000000, 0.0003825700000000, -0.0007358900000000 ] - [ -0.0008876400000000, -0.0007902300000000, 0.0012002100000000 ] - [ 0.0010689800000000, -0.0007571900000000, -0.0031031400000000 ] - [ -0.0003202300000000, 0.0011128900000000, 0.0001404500000000 ] - [ -0.0018952700000000, -0.0036454900000000, 0.0040154600000000 ] - [ -0.0023300100000000, 0.0026277500000000, -0.0008203100000000 ] - [ -0.0001979700000000, 0.0013723600000000, 0.0008245300000000 ] - [ -0.0004972000000000, 0.0018486800000000, 0.0010881500000000 ] - [ -0.0204727400000000, -0.0765019800000000, 0.0454831600000000 ] - [ -0.0002960700000000, 0.0009248200000000, -0.0006274000000000 ] - [ -0.0429545900000000, -0.0702819200000000, 0.0112995100000000 ] - [ -0.0004581400000000, 0.0023196900000000, -0.0003265200000000 ] - [ 0.0013352800000000, 0.0017427700000000, -0.0003406400000000 ] - [ 0.0001830000000000, 0.0005848000000000, 0.0004710100000000 ] - [ 0.0009396700000000, 0.0001953300000000, 0.0006352900000000 ] - [ -0.0004676700000000, 0.0009513300000000, 0.0007251800000000 ] - [ 0.0003397600000000, -0.0001720000000000, -0.0006625100000000 ] - [ 0.0011368500000000, -0.0000551000000000, 0.0001630300000000 ] - [ 0.0001602700000000, 0.0001835400000000, -0.0000654900000000 ] - [ -0.0012554700000000, -0.0003666700000000, -0.0011881400000000 ] - [ -0.0015295800000000, -0.0001892300000000, -0.0011200900000000 ] - [ -0.0008858800000000, 0.0003061600000000, 0.0002471500000000 ] - [ 0.0000126600000000, -0.0010291100000000, -0.0017382800000000 ] - [ -0.0001687900000000, -0.0007724500000000, -0.0013110500000000 ] - [ -0.0000586600000000, -0.0003991200000000, -0.0001991600000000 ] - [ 0.0000688200000000, -0.0005408200000000, 0.0002400100000000 ] - [ -0.0001789500000000, -0.0006431400000000, -0.0001076000000000 ] - [ -0.0000559200000000, -0.0003985600000000, -0.0003509300000000 ] - [ 0.0022205500000000, -0.0001360000000000, 0.0009732800000000 ] - [ 0.0022805700000000, 0.0006675700000000, -0.0001280400000000 ] - [ 0.0010133400000000, 0.0001110800000000, -0.0000299900000000 ] - [ -0.0017005800000000, 0.0003591000000000, -0.0013398600000000 ] - [ -0.0016330800000000, 0.0001415200000000, -0.0004519200000000 ] - [ -0.0006947200000000, -0.0010764000000000, -0.0003830800000000 ] - [ -0.0277207100000000, 0.0051877200000000, -0.0074261200000000 ] - [ 0.0010694200000000, -0.0007121300000000, -0.0004195100000000 ] - [ -0.0006269600000000, -0.0010060700000000, -0.0008337100000000 ] - [ 0.1460968800000000, 0.1566921000000000, -0.1250658600000000 ] - [ 0.0003065600000000, -0.0011947700000000, 0.0004758400000000 ] - [ -0.0001578000000000, -0.0012029800000000, 0.0001377200000000 ] - [ 0.0009190200000000, -0.0019287400000000, -0.0011519500000000 ] - [ -0.0336158300000000, -0.0058765200000000, 0.0200013300000000 ] - [ -0.0009346900000000, -0.0013741600000000, 0.0000052600000000 ] - [ -0.0012089500000000, 0.0001713900000000, -0.0001782100000000 ] - [ -0.0017207500000000, 0.0008593400000000, -0.0003779200000000 ] - [ -0.0008803100000000, -0.0008112200000000, -0.0004935100000000 ] - [ -0.0252564600000000, -0.0056920200000000, 0.0316468700000000 ] - [ 0.0016263800000000, -0.0014502100000000, -0.0012203500000000 ] - [ 0.0004373400000000, -0.0010124600000000, 0.0002882800000000 ] - [ -0.0002676900000000, 0.0003229200000000, -0.0001545200000000 ] - [ -0.0011219300000000, 0.0003226000000000, -0.0006482900000000 ] - [ 0.0000696600000000, -0.0004555100000000, -0.0005299900000000 ] - [ -0.0004569000000000, -0.0006646600000000, 0.0005212700000000 ] - [ -0.0007087100000000, 0.0010252000000000, 0.0000286900000000 ] - [ 0.0000960700000000, -0.0003722400000000, 0.0002819000000000 ] - [ 0.0005510800000000, -0.0010501000000000, 0.0015515900000000 ] - [ 0.0015786200000000, 0.0011322500000000, 0.0008970800000000 ] - [ 0.0005706600000000, -0.0007378500000000, 0.0000640900000000 ] - [ 0.0010380300000000, 0.0010005200000000, 0.0008422400000000 ] - [ 0.0003643800000000, -0.0004280400000000, -0.0002216500000000 ] - [ 0.0011994900000000, -0.0013199100000000, 0.0003327400000000 ] - [ -0.0002514500000000, 0.0005180800000000, 0.0005113300000000 ] - [ -0.0007644800000000, 0.0002798700000000, -0.0002744800000000 ] - [ -0.0002764500000000, -0.0000152600000000, 0.0001233200000000 ] - [ -0.0000240100000000, 0.0000338800000000, 0.0012033900000000 ] - [ 0.0003421500000000, 0.0000611800000000, 0.0001716000000000 ] - [ -0.0001661800000000, -0.0003438100000000, -0.0002084700000000 ] - [ -0.0000208800000000, 0.0006176200000000, 0.0010990800000000 ] - [ 0.0003791900000000, -0.0001543200000000, 0.0014511100000000 ] - [ 0.0004690100000000, -0.0003636300000000, 0.0002374300000000 ] - [ -0.0002075700000000, 0.0001999200000000, 0.0007954300000000 ] - [ -0.0002378400000000, 0.0006481500000000, -0.0009002900000000 ] - [ -0.0005320800000000, -0.0001411700000000, -0.0000203200000000 ] - [ -0.0008095400000000, -0.0000794600000000, -0.0000412400000000 ] - [ -0.0007392100000000, 0.0000860400000000, 0.0002385500000000 ] - [ -0.0006567000000000, -0.0005033000000000, 0.0004035900000000 ] - [ 0.0013616100000000, 0.0015707000000000, 0.0013527500000000 ] - [ 0.0005377600000000, -0.0008130500000000, 0.0010897800000000 ] - [ 0.0007839600000000, -0.0005212400000000, -0.0000232800000000 ] - [ -0.0004140300000000, -0.0000854900000000, -0.0002059000000000 ] - [ -0.0005748000000000, 0.0003666400000000, -0.0004015700000000 ] - [ -0.0009069500000000, -0.0004791500000000, 0.0001678300000000 ] - [ 0.0003051700000000, 0.0000470700000000, -0.0000603100000000 ] - [ 0.0007489900000000, 0.0006344400000000, 0.0003308400000000 ] - [ 0.0004518700000000, -0.0007655100000000, 0.0005412300000000 ] - [ 0.0003251800000000, -0.0007151300000000, -0.0014289900000000 ] - [ 0.0031701200000000, 0.0039974600000000, 0.0279528800000000 ] - [ 0.0005636700000000, -0.0006998600000000, 0.0003425400000000 ] - [ -0.0006934100000000, 0.0016281600000000, -0.0001347300000000 ] - [ -0.0007285100000000, -0.0011441500000000, 0.0003800200000000 ] - [ 0.0003846300000000, -0.0002783500000000, -0.0002028800000000 ]- atom: 55 displacement: [ -0.0026821762645891, 0.0000000000000000, 0.0096335834706341 ] forces: - [ 0.0020234600000000, 0.0010338200000000, 0.0015645600000000 ] - [ 0.0015848100000000, -0.0017833800000000, 0.0021298000000000 ] - [ 0.0005691700000000, 0.0008012400000000, 0.0003937400000000 ] - [ 0.0045238900000000, -0.0045804800000000, 0.0034472900000000 ] - [ 0.0036306500000000, 0.0046158300000000, 0.0026679800000000 ] - [ 0.0006158200000000, 0.0007052600000000, 0.0003302600000000 ] - [ -0.0039252300000000, 0.0059730300000000, -0.0015780100000000 ] - [ -0.0042412600000000, -0.0017216600000000, 0.0046312800000000 ] - [ -0.0006241700000000, -0.0000116900000000, 0.0009443800000000 ] - [ 0.0049377800000000, -0.0003381000000000, -0.0038584000000000 ] - [ 0.0007600200000000, -0.0011527800000000, 0.0000580500000000 ] - [ 0.0004307100000000, 0.0014340500000000, 0.0000595000000000 ] - [ 0.0004967300000000, 0.0004975200000000, -0.0013847300000000 ] - [ 0.0004817200000000, -0.0007372400000000, -0.0018614400000000 ] - [ 0.0001936200000000, 0.0002587100000000, -0.0011307400000000 ] - [ -0.0000617900000000, -0.0002671100000000, -0.0027612700000000 ] - [ 0.0000866900000000, -0.0007778300000000, -0.0022016200000000 ] - [ 0.0001432500000000, 0.0003041100000000, -0.0014265400000000 ] - [ -0.0003078300000000, -0.0013473700000000, -0.0005425500000000 ] - [ 0.0033798800000000, -0.0005341100000000, -0.0064787900000000 ] - [ -0.0002606400000000, 0.0012482000000000, -0.0003502100000000 ] - [ -0.0053638500000000, -0.0057085000000000, -0.0007325300000000 ] - [ -0.0037809200000000, 0.0050656600000000, -0.0006641800000000 ] - [ -0.0005322700000000, 0.0005714000000000, 0.0005496100000000 ] - [ -0.0022327400000000, -0.0013917500000000, 0.0024769500000000 ] - [ -0.0394859100000000, -0.0469090800000000, 0.1185989800000000 ] - [ -0.0010515100000000, 0.0001185200000000, 0.0013074100000000 ] - [ -0.0504094800000000, -0.0244772300000000, 0.0602171700000000 ] - [ -0.0003008000000000, -0.0007230300000000, 0.0043740700000000 ] - [ 0.0003416500000000, 0.0010539600000000, 0.0014050900000000 ] - [ 0.0002512200000000, 0.0009431900000000, 0.0020126500000000 ] - [ 0.0004401000000000, 0.0009562700000000, 0.0027389600000000 ] - [ -0.0003878300000000, 0.0010248700000000, 0.0017394100000000 ] - [ -0.0021822700000000, 0.0007465800000000, -0.0001343100000000 ] - [ -0.0012382600000000, 0.0005552200000000, -0.0001419500000000 ] - [ -0.0003777300000000, 0.0002747400000000, 0.0000261000000000 ] - [ -0.0014080800000000, -0.0006963000000000, -0.0023369000000000 ] - [ 0.0001570500000000, -0.0017655800000000, -0.0032666000000000 ] - [ -0.0007224200000000, -0.0000720300000000, -0.0005124100000000 ] - [ 0.0000871400000000, -0.0014899100000000, -0.0038125800000000 ] - [ 0.0005168900000000, -0.0016216400000000, -0.0033079200000000 ] - [ 0.0000718600000000, -0.0006687600000000, -0.0012206800000000 ] - [ -0.0003166100000000, -0.0004521700000000, -0.0009313200000000 ] - [ -0.0006423600000000, -0.0003966700000000, -0.0018799300000000 ] - [ -0.0003867300000000, -0.0003467600000000, -0.0014184800000000 ] - [ 0.0026150900000000, 0.0003569700000000, 0.0001509000000000 ] - [ 0.0027056500000000, 0.0009050000000000, -0.0004467600000000 ] - [ 0.0012464300000000, 0.0002116200000000, -0.0001622500000000 ] - [ -0.0018859000000000, 0.0001031700000000, -0.0007041000000000 ] - [ -0.0016662000000000, -0.0002867700000000, -0.0004113000000000 ] - [ -0.0007479300000000, -0.0008036200000000, -0.0003853600000000 ] - [ -0.0000073400000000, -0.0006275900000000, -0.0171189900000000 ] - [ -0.0002098100000000, -0.0003053800000000, -0.0031120700000000 ] - [ -0.0005261200000000, -0.0005971300000000, -0.0014932100000000 ] - [ 0.1572828900000000, 0.1579362400000000, -0.2662727400000000 ] - [ 0.0016315600000000, -0.0000204500000000, -0.0015937900000000 ] - [ 0.0012583100000000, -0.0002239700000000, -0.0017029600000000 ] - [ 0.0000492200000000, 0.0014811100000000, -0.0005739400000000 ] - [ -0.0390194500000000, -0.0261956600000000, 0.0125032300000000 ] - [ -0.0003027800000000, -0.0010838800000000, -0.0004273400000000 ] - [ -0.0014062900000000, 0.0003678100000000, -0.0015262700000000 ] - [ -0.0018568200000000, 0.0000370900000000, -0.0021634900000000 ] - [ -0.0012019700000000, -0.0010435800000000, -0.0013688400000000 ] - [ -0.0394732100000000, -0.0365190900000000, 0.0406809700000000 ] - [ -0.0003449500000000, 0.0033125500000000, -0.0023132100000000 ] - [ 0.0005417400000000, -0.0006942700000000, -0.0010324700000000 ] - [ 0.0005737900000000, -0.0001735600000000, -0.0016230500000000 ] - [ 0.0002369100000000, 0.0000690400000000, -0.0017159900000000 ] - [ 0.0003287200000000, -0.0003777800000000, -0.0010342400000000 ] - [ -0.0011141700000000, -0.0010209000000000, -0.0000432000000000 ] - [ -0.0012604100000000, 0.0009075100000000, -0.0006830200000000 ] - [ -0.0003332400000000, -0.0000853400000000, -0.0001463200000000 ] - [ 0.0006433800000000, -0.0015275100000000, 0.0026772400000000 ] - [ -0.0001242200000000, 0.0014619900000000, 0.0027698200000000 ] - [ 0.0005625500000000, -0.0002733900000000, 0.0005760700000000 ] - [ 0.0036188900000000, -0.0016548400000000, 0.0016609500000000 ] - [ 0.0029254200000000, 0.0015840800000000, 0.0004134400000000 ] - [ 0.0018203500000000, -0.0014887200000000, 0.0004639700000000 ] - [ 0.0006374800000000, 0.0002995800000000, 0.0009884500000000 ] - [ 0.0002008400000000, 0.0002432800000000, 0.0005467000000000 ] - [ -0.0001034300000000, 0.0000073500000000, 0.0002839700000000 ] - [ 0.0001998400000000, -0.0002133900000000, 0.0025473900000000 ] - [ 0.0002602800000000, 0.0002856800000000, 0.0012224700000000 ] - [ -0.0000472700000000, -0.0003123500000000, 0.0003177300000000 ] - [ -0.0005193800000000, 0.0009124200000000, 0.0022928400000000 ] - [ -0.0010191300000000, 0.0011440100000000, 0.0035693100000000 ] - [ 0.0000940000000000, -0.0000464900000000, 0.0009725600000000 ] - [ -0.0001734000000000, 0.0000221300000000, 0.0013197300000000 ] - [ -0.0012358700000000, 0.0004155300000000, 0.0038125600000000 ] - [ -0.0006412700000000, 0.0002249700000000, 0.0004004700000000 ] - [ -0.0006202800000000, -0.0003274400000000, 0.0009023400000000 ] - [ -0.0005035200000000, -0.0001817600000000, 0.0016714500000000 ] - [ -0.0005605500000000, -0.0004283300000000, 0.0012593200000000 ] - [ 0.0009678200000000, 0.0019579100000000, 0.0033363600000000 ] - [ 0.0000991200000000, -0.0009264900000000, 0.0030497100000000 ] - [ 0.0007541100000000, -0.0001278500000000, 0.0008702600000000 ] - [ -0.0004345000000000, -0.0000624300000000, 0.0002108300000000 ] - [ -0.0007906200000000, 0.0000800400000000, 0.0006537200000000 ] - [ -0.0010529500000000, -0.0005525800000000, 0.0008120400000000 ] - [ 0.0010284100000000, 0.0005816100000000, 0.0005708400000000 ] - [ 0.0019051400000000, 0.0003268700000000, 0.0012298300000000 ] - [ 0.0013165700000000, -0.0012673300000000, 0.0008803400000000 ] - [ 0.0006408600000000, 0.0014099100000000, -0.0008907400000000 ] - [ 0.0095387300000000, -0.0246906300000000, 0.0452342300000000 ] - [ 0.0003689800000000, -0.0006921700000000, -0.0006449000000000 ] - [ -0.0012030300000000, 0.0016016500000000, 0.0004452600000000 ] - [ -0.0012790300000000, -0.0016195200000000, 0.0005913400000000 ] - [ 0.0001285800000000, -0.0000059400000000, -0.0000372800000000 ]- atom: 55 displacement: [ 0.0026821762645891, 0.0000000000000000, -0.0096335834706341 ] forces: - [ -0.0014590500000000, -0.0011090100000000, -0.0023462100000000 ] - [ -0.0010255800000000, 0.0018100200000000, -0.0029217000000000 ] - [ 0.0000247600000000, -0.0008427100000000, -0.0011662400000000 ] - [ -0.0036476700000000, 0.0050763100000000, -0.0044043100000000 ] - [ -0.0027854400000000, -0.0041814900000000, -0.0036051900000000 ] - [ 0.0002526800000000, -0.0002575000000000, -0.0012485500000000 ] - [ 0.0030614200000000, -0.0055364200000000, 0.0025204900000000 ] - [ 0.0034281900000000, 0.0024316800000000, -0.0032360200000000 ] - [ -0.0002413500000000, 0.0004665600000000, -0.0000251200000000 ] - [ -0.0055467100000000, 0.0003097500000000, 0.0046566200000000 ] - [ -0.0013557500000000, 0.0011230100000000, 0.0007173500000000 ] - [ -0.0010263400000000, -0.0014706600000000, 0.0007130000000000 ] - [ 0.0000991300000000, -0.0004671700000000, 0.0006190800000000 ] - [ 0.0001155200000000, 0.0007745800000000, 0.0010981800000000 ] - [ 0.0004017400000000, -0.0002319600000000, 0.0003662800000000 ] - [ 0.0009279000000000, -0.0001873600000000, 0.0018486300000000 ] - [ 0.0007798200000000, 0.0003144600000000, 0.0012856300000000 ] - [ 0.0007262700000000, -0.0007708500000000, 0.0005105000000000 ] - [ -0.0005601500000000, 0.0008937400000000, 0.0014559400000000 ] - [ -0.0042842200000000, 0.0000847600000000, 0.0074467400000000 ] - [ -0.0006110900000000, -0.0017254200000000, 0.0012716000000000 ] - [ 0.0048294700000000, 0.0057923500000000, 0.0014643400000000 ] - [ 0.0032169800000000, -0.0050695400000000, 0.0014336000000000 ] - [ -0.0000603600000000, -0.0005540800000000, 0.0002133400000000 ] - [ 0.0007624000000000, 0.0011587300000000, -0.0020085400000000 ] - [ 0.0417871400000000, 0.0528076500000000, -0.1257323300000000 ] - [ -0.0004228100000000, -0.0003450400000000, -0.0008325100000000 ] - [ 0.0486405400000000, 0.0243425200000000, -0.0603345200000000 ] - [ 0.0007589200000000, 0.0020094500000000, -0.0046136900000000 ] - [ 0.0001015300000000, 0.0002146600000000, -0.0016224600000000 ] - [ -0.0007004000000000, 0.0003328500000000, -0.0017828600000000 ] - [ -0.0008956000000000, 0.0003242400000000, -0.0025113300000000 ] - [ -0.0000602800000000, 0.0002486300000000, -0.0015196400000000 ] - [ 0.0036681000000000, -0.0009680800000000, -0.0003391700000000 ] - [ 0.0027105800000000, -0.0007743500000000, -0.0003385700000000 ] - [ 0.0018583900000000, -0.0004982900000000, -0.0005074400000000 ] - [ -0.0000678300000000, 0.0009209200000000, 0.0028264100000000 ] - [ -0.0016307100000000, 0.0019916900000000, 0.0037607100000000 ] - [ -0.0007517900000000, 0.0002921100000000, 0.0009962100000000 ] - [ 0.0003632100000000, 0.0002172600000000, 0.0035999700000000 ] - [ -0.0000641000000000, 0.0003492200000000, 0.0031003900000000 ] - [ 0.0003806100000000, -0.0006087000000000, 0.0009963700000000 ] - [ -0.0001384200000000, -0.0008245200000000, 0.0011517600000000 ] - [ 0.0001928800000000, -0.0008778500000000, 0.0021067400000000 ] - [ -0.0000612600000000, -0.0009299600000000, 0.0016521300000000 ] - [ -0.0011615700000000, -0.0001311900000000, -0.0006539100000000 ] - [ -0.0012482800000000, -0.0006895200000000, -0.0000394100000000 ] - [ 0.0002219400000000, 0.0000100800000000, -0.0003252600000000 ] - [ 0.0010242100000000, -0.0006887500000000, 0.0007037800000000 ] - [ 0.0007987100000000, -0.0002999600000000, 0.0003967300000000 ] - [ -0.0001277300000000, 0.0002398000000000, 0.0003727800000000 ] - [ 0.0000934700000000, 0.0007715800000000, 0.0163445600000000 ] - [ -0.0002172200000000, 0.0002765700000000, 0.0022153300000000 ] - [ 0.0001052900000000, 0.0005856600000000, 0.0005844000000000 ] - [ -0.1585960900000000, -0.1633307200000000, 0.2739274600000000 ] - [ -0.0010435200000000, 0.0000509100000000, 0.0020519400000000 ] - [ -0.0006598300000000, 0.0002634600000000, 0.0021534800000000 ] - [ -0.0012801700000000, -0.0018898200000000, 0.0005093000000000 ] - [ 0.0384027400000000, 0.0262032900000000, -0.0126625900000000 ] - [ -0.0009175800000000, 0.0006795300000000, 0.0003539300000000 ] - [ 0.0001485500000000, -0.0000905900000000, 0.0015374200000000 ] - [ 0.0006026300000000, 0.0002311800000000, 0.0021797500000000 ] - [ -0.0000595300000000, 0.0013323900000000, 0.0013912600000000 ] - [ 0.0401616400000000, 0.0361352000000000, -0.0402284000000000 ] - [ 0.0016127800000000, -0.0030463400000000, 0.0022979900000000 ] - [ 0.0007281900000000, 0.0009764200000000, 0.0010105800000000 ] - [ -0.0011728500000000, 0.0002012900000000, 0.0011726100000000 ] - [ -0.0008289500000000, -0.0000472600000000, 0.0012694700000000 ] - [ -0.0009287700000000, 0.0004102100000000, 0.0005883100000000 ] - [ 0.0015330700000000, 0.0010014900000000, 0.0009495100000000 ] - [ 0.0016843300000000, -0.0009339500000000, 0.0015912900000000 ] - [ 0.0007534800000000, 0.0000639900000000, 0.0010581900000000 ] - [ 0.0002424200000000, 0.0009520800000000, -0.0026591000000000 ] - [ 0.0010055100000000, -0.0020454900000000, -0.0027555700000000 ] - [ 0.0003212500000000, -0.0003023500000000, -0.0005548600000000 ] - [ -0.0024029500000000, 0.0012365600000000, -0.0015967100000000 ] - [ -0.0017007200000000, -0.0019954600000000, -0.0003396300000000 ] - [ -0.0006048800000000, 0.0010794700000000, -0.0003895200000000 ] - [ -0.0015282500000000, 0.0002749700000000, -0.0010192400000000 ] - [ -0.0010839900000000, 0.0003339600000000, -0.0005704000000000 ] - [ -0.0007829100000000, 0.0005725600000000, -0.0003091700000000 ] - [ -0.0006209600000000, 0.0002343100000000, -0.0034669100000000 ] - [ -0.0006848000000000, -0.0002628400000000, -0.0021431300000000 ] - [ -0.0003719600000000, 0.0003378100000000, -0.0012296900000000 ] - [ 0.0011209500000000, -0.0009461400000000, -0.0018505600000000 ] - [ 0.0016188700000000, -0.0011747500000000, -0.0031354500000000 ] - [ 0.0005026600000000, 0.0000199700000000, -0.0005253000000000 ] - [ -0.0010462500000000, 0.0003923900000000, -0.0014017800000000 ] - [ 0.0000142000000000, -0.0000093900000000, -0.0038837000000000 ] - [ -0.0005793800000000, 0.0001928300000000, -0.0004784300000000 ] - [ -0.0006447700000000, 0.0000494400000000, -0.0008811300000000 ] - [ -0.0007632900000000, -0.0000981100000000, -0.0016550800000000 ] - [ -0.0007065300000000, 0.0001546600000000, -0.0012478300000000 ] - [ 0.0002916000000000, -0.0022515300000000, -0.0033621700000000 ] - [ 0.0011722900000000, 0.0006578800000000, -0.0030828900000000 ] - [ 0.0005118200000000, -0.0001460500000000, -0.0008862000000000 ] - [ -0.0001598800000000, 0.0000348800000000, -0.0006568900000000 ] - [ 0.0001960000000000, -0.0001147100000000, -0.0010961700000000 ] - [ 0.0004615300000000, 0.0005270800000000, -0.0012623000000000 ] - [ -0.0006124300000000, -0.0005584100000000, 0.0003503500000000 ] - [ -0.0014966800000000, -0.0003131400000000, -0.0003129200000000 ] - [ -0.0009071800000000, 0.0013054200000000, 0.0000308900000000 ] - [ 0.0002395300000000, -0.0008288500000000, 0.0009290000000000 ] - [ -0.0088952300000000, 0.0257950200000000, -0.0459355500000000 ] - [ 0.0005158400000000, 0.0012813500000000, 0.0006742000000000 ] - [ 0.0024437100000000, -0.0011999900000000, -0.0003624100000000 ] - [ 0.0025161400000000, 0.0020483600000000, -0.0005178000000000 ] - [ 0.0010984800000000, 0.0004251300000000, 0.0001179900000000 ]- atom: 58 displacement: [ 0.0099999945830575, 0.0000000000000000, 0.0000104085936198 ] forces: - [ -0.0068065100000000, 0.0012917200000000, 0.0008312900000000 ] - [ -0.0017272900000000, -0.0002037300000000, 0.0001644900000000 ] - [ -0.0026040900000000, -0.0009053800000000, -0.0000547100000000 ] - [ 0.0069779300000000, 0.0040382100000000, 0.0017122100000000 ] - [ 0.0009834600000000, -0.0000920400000000, -0.0000428300000000 ] - [ 0.0070621900000000, -0.0012157500000000, 0.0001008100000000 ] - [ 0.0019907300000000, 0.0023120100000000, 0.0049691200000000 ] - [ 0.0003477000000000, 0.0003662700000000, 0.0006571200000000 ] - [ 0.0009645800000000, -0.0014798400000000, 0.0014249700000000 ] - [ -0.0015566700000000, 0.0002061900000000, 0.0003734000000000 ] - [ -0.0010413200000000, -0.0004215800000000, 0.0002129700000000 ] - [ -0.0024520400000000, 0.0001235100000000, 0.0013199000000000 ] - [ -0.0000962300000000, 0.0003819400000000, -0.0015463200000000 ] - [ 0.0000923200000000, 0.0000735400000000, -0.0009730600000000 ] - [ 0.0000481800000000, -0.0003029600000000, -0.0010456700000000 ] - [ 0.0004956600000000, 0.0000676800000000, -0.0001251600000000 ] - [ 0.0005169800000000, -0.0004994300000000, -0.0004210600000000 ] - [ 0.0005176800000000, -0.0002199400000000, 0.0000171100000000 ] - [ 0.0098756000000000, 0.0001934800000000, 0.0020919900000000 ] - [ 0.0009273900000000, -0.0008315300000000, 0.0013454900000000 ] - [ 0.0011700100000000, 0.0001552700000000, 0.0012649300000000 ] - [ -0.0037989000000000, 0.0071545400000000, -0.0018929500000000 ] - [ -0.0003040100000000, -0.0004092700000000, 0.0003319200000000 ] - [ -0.0039059600000000, -0.0066919700000000, -0.0030092700000000 ] - [ 0.2427025100000000, 0.0545156700000000, 0.0143027100000000 ] - [ 0.0027055500000000, 0.0013006500000000, 0.0002352700000000 ] - [ 0.0021439800000000, -0.0005498600000000, 0.0009817100000000 ] - [ 0.0008294600000000, 0.0021233200000000, 0.0005813500000000 ] - [ 0.0000601100000000, 0.0003672600000000, -0.0001145300000000 ] - [ -0.0156560400000000, -0.0078201600000000, 0.0051732100000000 ] - [ -0.0012984100000000, 0.0000567400000000, -0.0045614300000000 ] - [ 0.0000086300000000, 0.0001573800000000, -0.0027142100000000 ] - [ -0.0012045700000000, 0.0005462800000000, -0.0021478900000000 ] - [ 0.0021573700000000, -0.0014881700000000, -0.0023610800000000 ] - [ 0.0014313700000000, -0.0006216900000000, -0.0010988600000000 ] - [ 0.0021770900000000, -0.0010286200000000, -0.0017185700000000 ] - [ -0.0006991700000000, 0.0005021400000000, 0.0008682400000000 ] - [ -0.0006380600000000, 0.0001115900000000, 0.0002625300000000 ] - [ -0.0003944400000000, -0.0000053500000000, 0.0003447000000000 ] - [ 0.0005549600000000, -0.0010993400000000, -0.0011946200000000 ] - [ 0.0002512500000000, -0.0007031300000000, -0.0001902000000000 ] - [ 0.0004921600000000, -0.0010889100000000, -0.0013609700000000 ] - [ -0.0032958900000000, -0.0015379700000000, -0.0011434900000000 ] - [ -0.0020388200000000, -0.0014759000000000, -0.0002861300000000 ] - [ -0.0015702700000000, -0.0007865200000000, -0.0005902000000000 ] - [ -0.0022608200000000, -0.0013818600000000, 0.0010146800000000 ] - [ 0.0003058200000000, -0.0000730400000000, 0.0001109700000000 ] - [ -0.0026837600000000, -0.0007720000000000, 0.0013217900000000 ] - [ 0.0024254400000000, -0.0001230500000000, -0.0008867800000000 ] - [ 0.0000823000000000, 0.0000218200000000, -0.0002535400000000 ] - [ 0.0025834000000000, -0.0006179200000000, -0.0007565900000000 ] - [ 0.0010255700000000, -0.0016925800000000, -0.0015322900000000 ] - [ 0.0001502800000000, 0.0002399700000000, -0.0004950600000000 ] - [ 0.0076746500000000, 0.0026458900000000, 0.0007659300000000 ] - [ -0.0010497500000000, -0.0015153000000000, 0.0005342000000000 ] - [ -0.0003249900000000, 0.0003384100000000, 0.0003693200000000 ] - [ 0.0421315800000000, 0.0328796600000000, -0.0280560400000000 ] - [ -0.3543092000000000, -0.0937684500000000, -0.0308568500000000 ] - [ -0.0039560700000000, 0.0010550600000000, -0.0007804700000000 ] - [ -0.0039516000000000, -0.0017122900000000, -0.0008398000000000 ] - [ 0.0041086000000000, 0.0008053900000000, 0.0036579200000000 ] - [ 0.0018214400000000, 0.0037170000000000, 0.0022354000000000 ] - [ 0.0016624200000000, -0.0021736600000000, 0.0017923900000000 ] - [ 0.0008911400000000, -0.0009621100000000, -0.0008026600000000 ] - [ 0.0007392600000000, 0.0003770600000000, -0.0000997300000000 ] - [ 0.0043941600000000, 0.0039143100000000, -0.0074686900000000 ] - [ -0.0009104400000000, 0.0004423200000000, 0.0027335000000000 ] - [ -0.0010812500000000, 0.0006022300000000, 0.0008169900000000 ] - [ -0.0008067700000000, -0.0002313800000000, 0.0020361400000000 ] - [ 0.0022021300000000, -0.0003153500000000, 0.0031751500000000 ] - [ 0.0010387800000000, -0.0001042200000000, 0.0019148700000000 ] - [ 0.0014645900000000, 0.0003030900000000, 0.0017285400000000 ] - [ 0.0006745900000000, -0.0007188100000000, -0.0005582700000000 ] - [ 0.0004871200000000, -0.0003364400000000, -0.0000021600000000 ] - [ 0.0005400300000000, 0.0001455100000000, -0.0002853800000000 ] - [ -0.0009540700000000, -0.0003737600000000, 0.0004199000000000 ] - [ -0.0001731500000000, 0.0002360600000000, 0.0001117300000000 ] - [ -0.0009531100000000, 0.0002942400000000, -0.0000807900000000 ] - [ -0.0003940900000000, 0.0005996800000000, 0.0010245300000000 ] - [ -0.0004988500000000, 0.0004823900000000, 0.0004160500000000 ] - [ -0.0005987300000000, 0.0004969800000000, 0.0006117900000000 ] - [ -0.0000295100000000, -0.0000428900000000, 0.0000686900000000 ] - [ -0.0001566200000000, 0.0001275500000000, -0.0003849500000000 ] - [ 0.0000916200000000, 0.0001411900000000, -0.0000555700000000 ] - [ -0.0000082500000000, 0.0003517900000000, -0.0004948600000000 ] - [ 0.0002089100000000, 0.0000634600000000, 0.0001675100000000 ] - [ -0.0002984200000000, 0.0003914300000000, 0.0005134800000000 ] - [ -0.0007112500000000, 0.0001292600000000, -0.0008057500000000 ] - [ -0.0006762400000000, 0.0002695600000000, -0.0001283900000000 ] - [ -0.0009206300000000, 0.0003614000000000, -0.0002627500000000 ] - [ 0.0000480300000000, -0.0000935300000000, 0.0006587400000000 ] - [ -0.0003060800000000, 0.0001175600000000, 0.0000347000000000 ] - [ -0.0003329000000000, -0.0000528700000000, 0.0003916500000000 ] - [ -0.0009057900000000, -0.0005430700000000, 0.0013055000000000 ] - [ 0.0002908800000000, -0.0000104200000000, 0.0000246400000000 ] - [ -0.0012328600000000, 0.0002683200000000, 0.0017792400000000 ] - [ 0.0019491900000000, 0.0012897000000000, -0.0014880300000000 ] - [ 0.0016248100000000, 0.0013198500000000, -0.0016558200000000 ] - [ 0.0005598300000000, 0.0002138200000000, -0.0004880700000000 ] - [ 0.0039240800000000, -0.0000922000000000, 0.0017573900000000 ] - [ 0.0021570300000000, -0.0008285200000000, 0.0006671000000000 ] - [ 0.0018879700000000, 0.0013894700000000, 0.0008375900000000 ] - [ 0.0516273100000000, 0.0051909900000000, 0.0422540900000000 ] - [ -0.0011519700000000, -0.0008024700000000, -0.0008241200000000 ] - [ -0.0013982900000000, 0.0020003100000000, -0.0007497300000000 ] - [ 0.0023271100000000, 0.0031373600000000, -0.0033776600000000 ] - [ 0.0008223600000000, 0.0004434400000000, -0.0002612500000000 ] - [ 0.0027168800000000, -0.0020316800000000, -0.0034942400000000 ]- atom: 58 displacement: [ -0.0099999945830575, 0.0000000000000000, -0.0000104085936198 ] forces: - [ 0.0074092900000000, -0.0013306400000000, -0.0016045200000000 ] - [ 0.0023216000000000, 0.0001714700000000, -0.0009344700000000 ] - [ 0.0032059600000000, 0.0008798100000000, -0.0007154400000000 ] - [ -0.0059461700000000, -0.0032657200000000, -0.0025093900000000 ] - [ -0.0001129300000000, 0.0005541200000000, -0.0008740800000000 ] - [ -0.0060748100000000, 0.0014229100000000, -0.0009189400000000 ] - [ -0.0028825000000000, -0.0018637200000000, -0.0040351700000000 ] - [ -0.0012168100000000, 0.0001000400000000, 0.0002653100000000 ] - [ -0.0018373900000000, 0.0019469700000000, -0.0005120100000000 ] - [ 0.0009591000000000, -0.0002385300000000, 0.0003927200000000 ] - [ 0.0004464200000000, 0.0003916800000000, 0.0005552100000000 ] - [ 0.0018598000000000, -0.0001565100000000, -0.0005581600000000 ] - [ 0.0006899600000000, -0.0003534800000000, 0.0007803300000000 ] - [ 0.0005010200000000, -0.0000404000000000, 0.0002051600000000 ] - [ 0.0005459200000000, 0.0003356100000000, 0.0002789200000000 ] - [ 0.0003778300000000, -0.0005278500000000, -0.0007921000000000 ] - [ 0.0003527600000000, 0.0000394300000000, -0.0004962300000000 ] - [ 0.0003553400000000, -0.0002452800000000, -0.0009350000000000 ] - [ -0.0107628100000000, -0.0006485000000000, -0.0011932100000000 ] - [ -0.0017956400000000, 0.0003805800000000, -0.0004313700000000 ] - [ -0.0020422900000000, -0.0006245800000000, -0.0003491000000000 ] - [ 0.0031997100000000, -0.0071600800000000, 0.0026640600000000 ] - [ -0.0002939600000000, 0.0004455800000000, 0.0004369900000000 ] - [ 0.0033195500000000, 0.0067534000000000, 0.0037859500000000 ] - [ -0.2624187400000000, -0.0609257800000000, -0.0153505200000000 ] - [ -0.0041836800000000, -0.0015040400000000, 0.0002327700000000 ] - [ -0.0036301300000000, 0.0003310000000000, -0.0005021400000000 ] - [ -0.0004067500000000, -0.0008585800000000, -0.0008088500000000 ] - [ 0.0003900200000000, 0.0009107400000000, -0.0001125200000000 ] - [ 0.0161338000000000, 0.0090754200000000, -0.0053897500000000 ] - [ 0.0008608700000000, 0.0012094100000000, 0.0047717200000000 ] - [ -0.0004587300000000, 0.0011181000000000, 0.0029390500000000 ] - [ 0.0007542700000000, 0.0007319100000000, 0.0023774600000000 ] - [ -0.0006799300000000, 0.0012684400000000, 0.0018839700000000 ] - [ 0.0000432600000000, 0.0004005900000000, 0.0006179100000000 ] - [ -0.0006998100000000, 0.0008066000000000, 0.0012378900000000 ] - [ -0.0007721900000000, -0.0002896400000000, -0.0003999600000000 ] - [ -0.0008377800000000, 0.0001100600000000, 0.0002185600000000 ] - [ -0.0010810700000000, 0.0002246100000000, 0.0001335900000000 ] - [ -0.0001185700000000, -0.0001710200000000, 0.0009686200000000 ] - [ 0.0001968300000000, -0.0005718100000000, -0.0000355200000000 ] - [ -0.0000441700000000, -0.0001885200000000, 0.0011319700000000 ] - [ 0.0028597600000000, 0.0002656200000000, 0.0013787500000000 ] - [ 0.0015954400000000, 0.0002020400000000, 0.0005156400000000 ] - [ 0.0011266900000000, -0.0004886400000000, 0.0008215300000000 ] - [ 0.0037517100000000, 0.0016043300000000, -0.0014883600000000 ] - [ 0.0011730400000000, 0.0002949200000000, -0.0005922700000000 ] - [ 0.0041769600000000, 0.0010050100000000, -0.0017911700000000 ] - [ -0.0033235800000000, -0.0004461700000000, 0.0008574800000000 ] - [ -0.0009714000000000, -0.0006003600000000, 0.0002280200000000 ] - [ -0.0034810700000000, 0.0000339700000000, 0.0007254500000000 ] - [ -0.0014350000000000, 0.0016794300000000, 0.0006343000000000 ] - [ -0.0005656400000000, -0.0002645800000000, -0.0004116400000000 ] - [ -0.0081086400000000, -0.0026671900000000, -0.0016768000000000 ] - [ 0.0016636500000000, 0.0015278600000000, -0.0000891200000000 ] - [ 0.0009237100000000, -0.0003128800000000, 0.0000799300000000 ] - [ -0.0419516100000000, -0.0333285600000000, 0.0288742900000000 ] - [ 0.3722415800000000, 0.1001588700000000, 0.0323356800000000 ] - [ 0.0027298900000000, -0.0014796700000000, 0.0007033500000000 ] - [ 0.0027341500000000, 0.0013028900000000, 0.0007613700000000 ] - [ -0.0053590900000000, -0.0005260700000000, -0.0036089400000000 ] - [ -0.0030805600000000, -0.0034348900000000, -0.0022148300000000 ] - [ -0.0029291400000000, 0.0024561500000000, -0.0017759000000000 ] - [ 0.0003832100000000, 0.0012425600000000, 0.0007833100000000 ] - [ 0.0005285700000000, -0.0001018100000000, 0.0000815100000000 ] - [ -0.0031444000000000, -0.0036501300000000, 0.0074916200000000 ] - [ 0.0003000700000000, -0.0004129900000000, -0.0031829400000000 ] - [ 0.0004841400000000, -0.0005740000000000, -0.0012653200000000 ] - [ 0.0002093800000000, 0.0002613000000000, -0.0024831600000000 ] - [ -0.0017859900000000, 0.0002965200000000, -0.0022595500000000 ] - [ -0.0006216900000000, 0.0000803300000000, -0.0010048500000000 ] - [ -0.0010506200000000, -0.0003269700000000, -0.0008223600000000 ] - [ 0.0002158700000000, 0.0001468100000000, 0.0005901400000000 ] - [ 0.0003996400000000, -0.0002416100000000, 0.0000278200000000 ] - [ 0.0003462800000000, -0.0007236800000000, 0.0003139900000000 ] - [ 0.0021750400000000, -0.0000433100000000, -0.0003472600000000 ] - [ 0.0013949500000000, -0.0006543200000000, -0.0000349100000000 ] - [ 0.0021756700000000, -0.0007069900000000, 0.0001563300000000 ] - [ -0.0004945300000000, -0.0000232900000000, -0.0010525000000000 ] - [ -0.0003875800000000, 0.0000935100000000, -0.0004410300000000 ] - [ -0.0002892200000000, 0.0000795500000000, -0.0006376100000000 ] - [ -0.0003797300000000, 0.0000642000000000, -0.0009731800000000 ] - [ -0.0002597400000000, -0.0001063100000000, -0.0005223000000000 ] - [ -0.0005063400000000, -0.0001190000000000, -0.0008494900000000 ] - [ 0.0006108200000000, -0.0003926800000000, 0.0009657800000000 ] - [ 0.0003878700000000, -0.0000939400000000, 0.0002810100000000 ] - [ 0.0008967800000000, -0.0004193800000000, -0.0000633300000000 ] - [ -0.0005158400000000, 0.0002879900000000, 0.0007337700000000 ] - [ -0.0005458000000000, 0.0001443000000000, 0.0000520400000000 ] - [ -0.0003016400000000, 0.0000546600000000, 0.0001878500000000 ] - [ -0.0013195800000000, -0.0001844200000000, -0.0006450900000000 ] - [ -0.0009630200000000, -0.0003970300000000, -0.0000174700000000 ] - [ -0.0009365400000000, -0.0002255200000000, -0.0003758300000000 ] - [ 0.0021873700000000, 0.0002583700000000, -0.0013233100000000 ] - [ 0.0009780800000000, -0.0002692800000000, -0.0000433800000000 ] - [ 0.0025180800000000, -0.0005379300000000, -0.0018001300000000 ] - [ -0.0025591200000000, -0.0013239700000000, 0.0010408100000000 ] - [ -0.0022295100000000, -0.0013537100000000, 0.0012089400000000 ] - [ -0.0011611000000000, -0.0002441900000000, 0.0000404800000000 ] - [ -0.0035255900000000, 0.0001151600000000, -0.0008600400000000 ] - [ -0.0017479000000000, 0.0008555800000000, 0.0002398400000000 ] - [ -0.0014797800000000, -0.0013774100000000, 0.0000681400000000 ] - [ -0.0514610300000000, -0.0047468000000000, -0.0429169700000000 ] - [ 0.0020459100000000, 0.0013765200000000, 0.0008581300000000 ] - [ 0.0022917400000000, -0.0014300300000000, 0.0007778500000000 ] - [ -0.0011317600000000, -0.0027177400000000, 0.0034382800000000 ] - [ 0.0003957600000000, -0.0000299700000000, 0.0003372700000000 ] - [ -0.0015245200000000, 0.0024451300000000, 0.0035606100000000 ]- atom: 58 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012403800000000, 0.0029874600000000, -0.0002657100000000 ] - [ -0.0007530800000000, -0.0014066600000000, -0.0000294400000000 ] - [ 0.0007569600000000, -0.0015850900000000, -0.0009526800000000 ] - [ 0.0053227700000000, 0.0118733800000000, 0.0025915200000000 ] - [ 0.0002861000000000, -0.0036140900000000, -0.0004317800000000 ] - [ -0.0034077000000000, 0.0114620300000000, -0.0024030900000000 ] - [ 0.0006493200000000, 0.0035594900000000, 0.0014069200000000 ] - [ 0.0000523600000000, -0.0007764600000000, -0.0006177300000000 ] - [ -0.0003645200000000, -0.0012945700000000, 0.0013881600000000 ] - [ -0.0005901900000000, 0.0005226000000000, -0.0000065800000000 ] - [ -0.0004171800000000, -0.0012085800000000, 0.0004817900000000 ] - [ -0.0008760500000000, 0.0006225600000000, 0.0011916800000000 ] - [ 0.0002596300000000, 0.0008967900000000, -0.0006433600000000 ] - [ 0.0002203100000000, -0.0002617100000000, -0.0006052300000000 ] - [ 0.0002624800000000, -0.0005699300000000, -0.0000824300000000 ] - [ 0.0004201300000000, 0.0003084900000000, -0.0001770100000000 ] - [ 0.0005023100000000, -0.0009969300000000, -0.0004457500000000 ] - [ 0.0004618700000000, 0.0000128700000000, -0.0005271700000000 ] - [ 0.0005519300000000, 0.0065703800000000, 0.0012017900000000 ] - [ -0.0000484200000000, -0.0021735800000000, 0.0022090600000000 ] - [ -0.0006953800000000, -0.0018765800000000, -0.0008002300000000 ] - [ 0.0004089900000000, 0.0017724000000000, 0.0011571700000000 ] - [ -0.0001986800000000, -0.0014688700000000, 0.0003642800000000 ] - [ -0.0010921800000000, -0.0005604100000000, -0.0013291100000000 ] - [ 0.0557006900000000, 0.0711012900000000, 0.0050229600000000 ] - [ 0.0013084500000000, -0.0018283200000000, 0.0020363700000000 ] - [ -0.0027896200000000, -0.0014380200000000, 0.0005122200000000 ] - [ 0.0036764900000000, 0.0022044900000000, -0.0012500300000000 ] - [ -0.0004982500000000, -0.0001823000000000, 0.0001603800000000 ] - [ -0.0066957900000000, -0.0067574700000000, 0.0008578200000000 ] - [ -0.0019915200000000, 0.0017739800000000, 0.0001185100000000 ] - [ 0.0002787300000000, -0.0001588700000000, -0.0032751200000000 ] - [ 0.0006584100000000, 0.0007850900000000, 0.0020554000000000 ] - [ 0.0009123400000000, -0.0006369300000000, -0.0016028100000000 ] - [ 0.0012565400000000, -0.0008823000000000, -0.0010882300000000 ] - [ 0.0007137700000000, 0.0006739000000000, 0.0011579600000000 ] - [ -0.0008209800000000, 0.0003312300000000, 0.0005992200000000 ] - [ -0.0006054400000000, 0.0000102500000000, 0.0001993800000000 ] - [ -0.0005668100000000, 0.0000337000000000, 0.0002833500000000 ] - [ -0.0000763900000000, -0.0002995300000000, 0.0004173300000000 ] - [ 0.0005229300000000, -0.0008442900000000, -0.0001832800000000 ] - [ 0.0001730800000000, -0.0006900300000000, -0.0003536300000000 ] - [ 0.0003678300000000, 0.0000014200000000, -0.0004176000000000 ] - [ -0.0013072800000000, -0.0013416900000000, 0.0005940100000000 ] - [ -0.0004607500000000, -0.0008793000000000, -0.0000278600000000 ] - [ -0.0017322500000000, -0.0011438200000000, 0.0007632100000000 ] - [ 0.0003690200000000, -0.0003295600000000, 0.0000008200000000 ] - [ 0.0027371600000000, 0.0017267200000000, -0.0013775200000000 ] - [ 0.0024222400000000, -0.0007610100000000, -0.0012471800000000 ] - [ -0.0003246200000000, 0.0007413500000000, 0.0000199800000000 ] - [ -0.0022047000000000, -0.0010656500000000, 0.0009013700000000 ] - [ -0.0011270500000000, -0.0011854300000000, -0.0009442000000000 ] - [ -0.0000041800000000, 0.0010229900000000, -0.0002831100000000 ] - [ 0.0034241900000000, 0.0014415700000000, 0.0012031700000000 ] - [ -0.0026557100000000, 0.0017303000000000, 0.0011619400000000 ] - [ 0.0012462600000000, 0.0011819600000000, -0.0004262300000000 ] - [ 0.0348000100000000, 0.0057287400000000, -0.0173020900000000 ] - [ -0.0977829700000000, -0.0919353800000000, 0.0077444600000000 ] - [ -0.0021298900000000, 0.0030595200000000, -0.0007316900000000 ] - [ 0.0006456100000000, 0.0030411800000000, 0.0006055200000000 ] - [ 0.0000455900000000, -0.0039089400000000, 0.0000787600000000 ] - [ 0.0018375500000000, 0.0049026800000000, 0.0029003600000000 ] - [ -0.0021568900000000, 0.0034492200000000, -0.0018491200000000 ] - [ -0.0000434800000000, -0.0008754400000000, 0.0010733800000000 ] - [ 0.0007130800000000, 0.0009762800000000, -0.0002571600000000 ] - [ 0.0024854100000000, 0.0026754300000000, -0.0037025500000000 ] - [ 0.0005793200000000, -0.0011995200000000, 0.0015288900000000 ] - [ -0.0011835000000000, 0.0011305600000000, 0.0008701400000000 ] - [ -0.0002909400000000, 0.0002335600000000, -0.0020689800000000 ] - [ 0.0010745100000000, -0.0006516500000000, 0.0009061400000000 ] - [ 0.0009923000000000, 0.0001183700000000, 0.0020134800000000 ] - [ -0.0006498000000000, 0.0002106500000000, -0.0007401900000000 ] - [ 0.0004504700000000, -0.0008486100000000, -0.0001820100000000 ] - [ 0.0003056800000000, -0.0000670400000000, 0.0000658700000000 ] - [ 0.0005365100000000, 0.0000646000000000, -0.0002148400000000 ] - [ 0.0001070200000000, -0.0005451300000000, 0.0008181300000000 ] - [ 0.0001631900000000, 0.0006874800000000, 0.0000837600000000 ] - [ 0.0007719600000000, -0.0005387000000000, -0.0007309600000000 ] - [ -0.0001165400000000, 0.0003236900000000, 0.0007423800000000 ] - [ -0.0004096400000000, 0.0008249600000000, 0.0003088100000000 ] - [ -0.0008580100000000, -0.0001674400000000, -0.0008033500000000 ] - [ -0.0002566200000000, -0.0002350800000000, -0.0005731600000000 ] - [ -0.0002829300000000, 0.0003551900000000, -0.0005279300000000 ] - [ -0.0000247900000000, -0.0000571300000000, -0.0004587700000000 ] - [ 0.0005374800000000, -0.0004579100000000, 0.0000755400000000 ] - [ 0.0000808300000000, 0.0003348900000000, 0.0001457300000000 ] - [ 0.0002907600000000, -0.0000023400000000, 0.0004180700000000 ] - [ -0.0005342200000000, -0.0002259600000000, -0.0002424400000000 ] - [ -0.0006739200000000, 0.0003898400000000, 0.0000429100000000 ] - [ -0.0007658700000000, 0.0005094700000000, -0.0002166000000000 ] - [ -0.0007285600000000, -0.0007191500000000, 0.0005057300000000 ] - [ -0.0004655600000000, 0.0002859100000000, -0.0005268100000000 ] - [ -0.0005508900000000, 0.0000823800000000, 0.0001045700000000 ] - [ 0.0003803800000000, -0.0007002400000000, -0.0006236300000000 ] - [ 0.0006131800000000, 0.0006242400000000, 0.0000202000000000 ] - [ 0.0003365800000000, -0.0004709300000000, 0.0004768500000000 ] - [ -0.0012934900000000, -0.0014278200000000, 0.0009481200000000 ] - [ 0.0013226900000000, 0.0013400500000000, -0.0016812200000000 ] - [ -0.0000976800000000, 0.0004734200000000, -0.0003942600000000 ] - [ 0.0002514300000000, -0.0007530400000000, 0.0005664100000000 ] - [ 0.0009385600000000, 0.0002170100000000, 0.0002692200000000 ] - [ 0.0001457400000000, 0.0004593400000000, 0.0008489100000000 ] - [ 0.0055327000000000, -0.0190885300000000, 0.0026762800000000 ] - [ -0.0010664500000000, 0.0009619500000000, -0.0015515200000000 ] - [ 0.0012720300000000, 0.0010968300000000, 0.0006789400000000 ] - [ 0.0035499200000000, 0.0012522700000000, -0.0034320700000000 ] - [ 0.0008488600000000, 0.0012870900000000, 0.0000313300000000 ] - [ -0.0016248800000000, 0.0006484800000000, 0.0029987500000000 ]- atom: 58 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017945200000000, -0.0030055600000000, -0.0004919700000000 ] - [ 0.0013324100000000, 0.0013720900000000, -0.0007310700000000 ] - [ -0.0001824700000000, 0.0015435300000000, 0.0001904700000000 ] - [ -0.0039965800000000, -0.0108682900000000, -0.0032762200000000 ] - [ 0.0005838100000000, 0.0040644000000000, -0.0004825000000000 ] - [ 0.0046966900000000, -0.0114754100000000, 0.0016724100000000 ] - [ -0.0015195800000000, -0.0030815700000000, -0.0004574800000000 ] - [ -0.0009157600000000, 0.0012365300000000, 0.0015266600000000 ] - [ -0.0004964600000000, 0.0017428000000000, -0.0004681600000000 ] - [ -0.0000113000000000, -0.0005477800000000, 0.0007692900000000 ] - [ -0.0001837000000000, 0.0011723300000000, 0.0002823900000000 ] - [ 0.0002693600000000, -0.0006574600000000, -0.0004211900000000 ] - [ 0.0003314700000000, -0.0008634100000000, -0.0001337000000000 ] - [ 0.0003729700000000, 0.0002964300000000, -0.0001690400000000 ] - [ 0.0003302400000000, 0.0005955500000000, -0.0006921600000000 ] - [ 0.0004509500000000, -0.0007638500000000, -0.0007406100000000 ] - [ 0.0003673200000000, 0.0005320200000000, -0.0004730000000000 ] - [ 0.0004096900000000, -0.0004788800000000, -0.0003904200000000 ] - [ -0.0013610700000000, -0.0070079000000000, -0.0002864400000000 ] - [ -0.0008157300000000, 0.0017070800000000, -0.0012724500000000 ] - [ -0.0001653500000000, 0.0014100700000000, 0.0017307900000000 ] - [ -0.0010231100000000, -0.0016753600000000, -0.0003939300000000 ] - [ -0.0003943500000000, 0.0014929700000000, 0.0004074000000000 ] - [ 0.0004708500000000, 0.0005320400000000, 0.0020802500000000 ] - [ -0.0576940100000000, -0.0706098700000000, -0.0045996500000000 ] - [ -0.0027485900000000, 0.0015916100000000, -0.0015435200000000 ] - [ 0.0013387100000000, 0.0012153100000000, -0.0000229400000000 ] - [ -0.0031973400000000, -0.0009118700000000, 0.0010216000000000 ] - [ 0.0009476600000000, 0.0014546400000000, -0.0003855700000000 ] - [ 0.0070401400000000, 0.0080098300000000, -0.0010283000000000 ] - [ 0.0015349300000000, -0.0004955400000000, 0.0000920900000000 ] - [ -0.0007284200000000, 0.0014300700000000, 0.0034701200000000 ] - [ -0.0011154600000000, 0.0004878700000000, -0.0018521900000000 ] - [ 0.0005638900000000, 0.0004122700000000, 0.0011120200000000 ] - [ 0.0002220900000000, 0.0006554600000000, 0.0005964500000000 ] - [ 0.0007716400000000, -0.0009048600000000, -0.0016520100000000 ] - [ -0.0006502700000000, -0.0001147900000000, -0.0001250400000000 ] - [ -0.0008690900000000, 0.0002099900000000, 0.0002799800000000 ] - [ -0.0009043300000000, 0.0001824300000000, 0.0001929100000000 ] - [ 0.0005169100000000, -0.0009738600000000, -0.0006507600000000 ] - [ -0.0000738300000000, -0.0004318100000000, -0.0000420500000000 ] - [ 0.0002784100000000, -0.0005922400000000, 0.0001091200000000 ] - [ -0.0008342700000000, -0.0012803500000000, 0.0006313700000000 ] - [ 0.0008487600000000, 0.0000619800000000, -0.0003694600000000 ] - [ 0.0000012900000000, -0.0003988600000000, 0.0002493700000000 ] - [ 0.0032040000000000, 0.0013553500000000, -0.0012300600000000 ] - [ 0.0011009900000000, 0.0005458100000000, -0.0004748900000000 ] - [ -0.0012706800000000, -0.0015142700000000, 0.0009105500000000 ] - [ -0.0032898900000000, 0.0001786600000000, 0.0011983000000000 ] - [ -0.0005589600000000, -0.0013143100000000, -0.0000521600000000 ] - [ 0.0013319900000000, 0.0004922800000000, -0.0009421700000000 ] - [ 0.0007082100000000, 0.0011456800000000, 0.0000241000000000 ] - [ -0.0004105300000000, -0.0010420000000000, -0.0006244100000000 ] - [ -0.0037958100000000, -0.0014504300000000, -0.0021169600000000 ] - [ 0.0032176900000000, -0.0016921200000000, -0.0007020900000000 ] - [ -0.0006563600000000, -0.0011506200000000, 0.0008746400000000 ] - [ -0.0343436000000000, -0.0054520400000000, 0.0178369300000000 ] - [ 0.0959814300000000, 0.0904596000000000, -0.0085451100000000 ] - [ 0.0008855700000000, -0.0034518200000000, 0.0006453600000000 ] - [ -0.0018881200000000, -0.0034708800000000, -0.0006894000000000 ] - [ -0.0013083700000000, 0.0041825700000000, -0.0000476300000000 ] - [ -0.0030772300000000, -0.0045832500000000, -0.0028552900000000 ] - [ 0.0009071900000000, -0.0031949200000000, 0.0018875300000000 ] - [ 0.0013052400000000, 0.0011419200000000, -0.0010880700000000 ] - [ 0.0005527700000000, -0.0006954100000000, 0.0002379500000000 ] - [ -0.0011986400000000, -0.0023902100000000, 0.0036470300000000 ] - [ -0.0011804800000000, 0.0012164900000000, -0.0019623300000000 ] - [ 0.0005809200000000, -0.0010960300000000, -0.0013042400000000 ] - [ -0.0003098500000000, -0.0002043900000000, 0.0016412300000000 ] - [ -0.0006503700000000, 0.0006269100000000, 0.0000096400000000 ] - [ -0.0005672900000000, -0.0001432700000000, -0.0010898000000000 ] - [ 0.0010751000000000, -0.0002294700000000, 0.0016582800000000 ] - [ 0.0004408500000000, 0.0002707800000000, 0.0002114800000000 ] - [ 0.0005811000000000, -0.0005109600000000, -0.0000367800000000 ] - [ 0.0003514400000000, -0.0006365600000000, 0.0002437000000000 ] - [ 0.0011095900000000, 0.0001225800000000, -0.0007358400000000 ] - [ 0.0010529600000000, -0.0010994100000000, -0.0000036900000000 ] - [ 0.0004402200000000, 0.0001288800000000, 0.0008073200000000 ] - [ -0.0007694300000000, 0.0002511500000000, -0.0007642000000000 ] - [ -0.0004768600000000, -0.0002470200000000, -0.0003292400000000 ] - [ -0.0000303000000000, 0.0007463700000000, 0.0007823500000000 ] - [ -0.0001542200000000, 0.0002534700000000, -0.0003273300000000 ] - [ -0.0001337600000000, -0.0003327200000000, -0.0003782200000000 ] - [ -0.0003876500000000, 0.0000805700000000, -0.0004404600000000 ] - [ 0.0000582500000000, 0.0004207100000000, 0.0003832300000000 ] - [ 0.0005126900000000, -0.0003636500000000, 0.0003000700000000 ] - [ 0.0002974900000000, -0.0000200900000000, 0.0000354100000000 ] - [ -0.0006924200000000, 0.0006412100000000, 0.0001644500000000 ] - [ -0.0005477300000000, 0.0000238800000000, -0.0001181500000000 ] - [ -0.0004592800000000, -0.0000909300000000, 0.0001399200000000 ] - [ -0.0005337300000000, 0.0004388000000000, -0.0004777900000000 ] - [ -0.0007995100000000, -0.0005642600000000, 0.0005460000000000 ] - [ -0.0007134400000000, -0.0003585600000000, -0.0000826800000000 ] - [ 0.0008804600000000, 0.0004072800000000, 0.0006114200000000 ] - [ 0.0006513100000000, -0.0009007700000000, -0.0000406300000000 ] - [ 0.0009227100000000, 0.0002087000000000, -0.0004778700000000 ] - [ 0.0007077000000000, 0.0014087000000000, -0.0014035400000000 ] - [ -0.0019108500000000, -0.0013617500000000, 0.0012251300000000 ] - [ -0.0004899900000000, -0.0004985100000000, -0.0000561400000000 ] - [ 0.0001899100000000, 0.0007711700000000, 0.0003495200000000 ] - [ -0.0005110100000000, -0.0002031200000000, 0.0006362100000000 ] - [ 0.0002828100000000, -0.0004245000000000, 0.0000600900000000 ] - [ -0.0042633300000000, 0.0197390500000000, -0.0023933900000000 ] - [ 0.0019348900000000, -0.0003874100000000, 0.0015612700000000 ] - [ -0.0003999700000000, -0.0005080700000000, -0.0006614700000000 ] - [ -0.0023133000000000, -0.0008453500000000, 0.0034715400000000 ] - [ 0.0003753000000000, -0.0008682400000000, 0.0000406300000000 ] - [ 0.0028585200000000, -0.0002309800000000, -0.0029520800000000 ]- atom: 58 displacement: [ -0.0026821762645891, 0.0000000000000000, 0.0096335834706341 ] forces: - [ 0.0009222800000000, -0.0006017000000000, 0.0013382400000000 ] - [ 0.0004082200000000, 0.0001175200000000, 0.0002616200000000 ] - [ 0.0009259600000000, 0.0004186400000000, 0.0004760400000000 ] - [ 0.0002783900000000, 0.0014398700000000, 0.0048705400000000 ] - [ 0.0003959500000000, 0.0002472300000000, 0.0000233700000000 ] - [ -0.0001568000000000, -0.0009541500000000, 0.0047893500000000 ] - [ 0.0014382600000000, -0.0008164000000000, -0.0065813400000000 ] - [ -0.0002801100000000, -0.0004616200000000, -0.0000828000000000 ] - [ -0.0007355200000000, 0.0016372000000000, -0.0004370600000000 ] - [ -0.0001414700000000, -0.0002459400000000, -0.0005211400000000 ] - [ -0.0002274500000000, 0.0001672700000000, 0.0000352000000000 ] - [ 0.0004850400000000, 0.0001234900000000, -0.0010022400000000 ] - [ -0.0000647700000000, -0.0000447200000000, -0.0014630200000000 ] - [ 0.0000463400000000, 0.0001240500000000, -0.0009914700000000 ] - [ 0.0001286600000000, 0.0000030000000000, -0.0009283300000000 ] - [ 0.0009329200000000, -0.0000216100000000, -0.0017914400000000 ] - [ 0.0004495200000000, -0.0001570600000000, -0.0009266900000000 ] - [ 0.0008330300000000, -0.0006039700000000, -0.0019303500000000 ] - [ -0.0016053800000000, 0.0015125000000000, 0.0049976800000000 ] - [ -0.0006484000000000, 0.0014179100000000, 0.0005980900000000 ] - [ -0.0008270100000000, -0.0019419000000000, 0.0005999700000000 ] - [ -0.0016623500000000, 0.0016567800000000, 0.0009711300000000 ] - [ -0.0003489700000000, 0.0002020400000000, 0.0007636600000000 ] - [ -0.0014914600000000, -0.0016215500000000, 0.0018865300000000 ] - [ -0.0516174000000000, -0.0100350500000000, 0.0508311800000000 ] - [ -0.0010119700000000, -0.0009058200000000, 0.0022378500000000 ] - [ -0.0007698000000000, 0.0000628600000000, 0.0011149000000000 ] - [ 0.0016962400000000, 0.0001893900000000, 0.0011090700000000 ] - [ 0.0004575700000000, 0.0007665400000000, 0.0002237900000000 ] - [ 0.0112682400000000, 0.0057212600000000, -0.0027697200000000 ] - [ -0.0018273900000000, 0.0012876800000000, -0.0000693700000000 ] - [ -0.0002973600000000, 0.0005934600000000, -0.0001344000000000 ] - [ -0.0004504200000000, 0.0007729600000000, 0.0001616400000000 ] - [ 0.0004068700000000, -0.0008168700000000, -0.0020219500000000 ] - [ 0.0004562300000000, -0.0001902600000000, -0.0005836200000000 ] - [ -0.0005225100000000, 0.0001923600000000, -0.0008497900000000 ] - [ -0.0000772700000000, -0.0015379600000000, -0.0028370400000000 ] - [ -0.0007520800000000, 0.0000290000000000, -0.0003240000000000 ] - [ -0.0006300200000000, -0.0004626200000000, -0.0009911700000000 ] - [ -0.0013498200000000, -0.0002609700000000, -0.0018199600000000 ] - [ 0.0000963900000000, -0.0006297000000000, -0.0006198300000000 ] - [ 0.0000812100000000, -0.0012730700000000, -0.0026440300000000 ] - [ 0.0007484000000000, -0.0000673500000000, -0.0006411700000000 ] - [ 0.0003388400000000, -0.0002029100000000, -0.0003302200000000 ] - [ -0.0000231200000000, -0.0006318900000000, -0.0000284700000000 ] - [ 0.0045951300000000, 0.0008360900000000, 0.0008423300000000 ] - [ 0.0011224800000000, -0.0000019000000000, 0.0001762300000000 ] - [ 0.0047234000000000, 0.0005362100000000, 0.0012667300000000 ] - [ -0.0015535900000000, -0.0003337600000000, -0.0019799600000000 ] - [ -0.0007084600000000, -0.0004212200000000, -0.0005345600000000 ] - [ -0.0019102300000000, 0.0000638100000000, -0.0021826700000000 ] - [ -0.0008292500000000, -0.0001999200000000, -0.0017597400000000 ] - [ -0.0003791500000000, -0.0001735400000000, -0.0008194300000000 ] - [ -0.0059693200000000, -0.0014077700000000, -0.0036584000000000 ] - [ -0.0001547100000000, 0.0014907200000000, -0.0006309100000000 ] - [ 0.0003943600000000, -0.0001154200000000, -0.0002266900000000 ] - [ -0.0433618500000000, -0.0284216800000000, 0.0114549200000000 ] - [ 0.0662145400000000, 0.0337174600000000, -0.0672665500000000 ] - [ -0.0004857500000000, 0.0000762600000000, -0.0009436600000000 ] - [ -0.0004273600000000, -0.0004626800000000, -0.0009263600000000 ] - [ 0.0007452200000000, -0.0000294000000000, -0.0007326300000000 ] - [ -0.0003235800000000, 0.0006418400000000, 0.0002081400000000 ] - [ -0.0006094100000000, -0.0000832500000000, 0.0000446500000000 ] - [ -0.0003745600000000, 0.0012379000000000, -0.0001407400000000 ] - [ 0.0004638100000000, 0.0000860500000000, -0.0001520500000000 ] - [ -0.0023038400000000, -0.0023474400000000, 0.0041050800000000 ] - [ 0.0010000400000000, 0.0006741700000000, 0.0009272400000000 ] - [ -0.0002633600000000, 0.0001398900000000, -0.0001257900000000 ] - [ 0.0001112600000000, -0.0001728300000000, -0.0003812800000000 ] - [ 0.0007667100000000, -0.0001755000000000, 0.0010724000000000 ] - [ 0.0002936900000000, 0.0000094400000000, 0.0007313100000000 ] - [ 0.0002357400000000, -0.0002377500000000, 0.0007144300000000 ] - [ 0.0003030400000000, 0.0004506200000000, 0.0021321600000000 ] - [ 0.0004913800000000, -0.0002478800000000, 0.0005362900000000 ] - [ 0.0005322100000000, -0.0003809500000000, 0.0009774800000000 ] - [ 0.0009153500000000, 0.0005788900000000, 0.0011762800000000 ] - [ 0.0008908600000000, -0.0003686300000000, 0.0003470500000000 ] - [ 0.0013998500000000, -0.0010933900000000, 0.0013089100000000 ] - [ 0.0000637700000000, 0.0005274900000000, 0.0013149000000000 ] - [ -0.0002599000000000, 0.0002754800000000, 0.0003833900000000 ] - [ 0.0000915600000000, 0.0003405500000000, 0.0007997500000000 ] - [ 0.0009682700000000, -0.0001208800000000, 0.0009623900000000 ] - [ -0.0000473000000000, -0.0000534300000000, -0.0000643900000000 ] - [ 0.0003976500000000, -0.0000417300000000, 0.0010987100000000 ] - [ 0.0003008700000000, -0.0009332200000000, 0.0042262000000000 ] - [ 0.0001976700000000, -0.0000178400000000, 0.0006447800000000 ] - [ -0.0001894700000000, 0.0006782900000000, 0.0013260300000000 ] - [ -0.0013234400000000, 0.0004241500000000, 0.0018614100000000 ] - [ -0.0006800000000000, 0.0001147200000000, 0.0004169200000000 ] - [ -0.0007446200000000, 0.0003373400000000, 0.0005642800000000 ] - [ -0.0009386900000000, -0.0003279500000000, 0.0008410300000000 ] - [ -0.0008053400000000, -0.0003621600000000, 0.0005277000000000 ] - [ -0.0007452100000000, -0.0000669300000000, 0.0002224900000000 ] - [ 0.0016940200000000, -0.0015999600000000, 0.0013538700000000 ] - [ 0.0008839500000000, -0.0000680100000000, 0.0003055600000000 ] - [ 0.0022081300000000, 0.0022239800000000, 0.0016746000000000 ] - [ -0.0018008700000000, -0.0001967900000000, 0.0002664400000000 ] - [ -0.0016916000000000, -0.0006990700000000, 0.0004682100000000 ] - [ -0.0004584900000000, 0.0001565500000000, -0.0002106700000000 ] - [ 0.0003416600000000, -0.0000544500000000, 0.0003511300000000 ] - [ 0.0001978200000000, -0.0004373600000000, 0.0002846800000000 ] - [ 0.0002836300000000, 0.0001651900000000, 0.0002521900000000 ] - [ 0.0267163100000000, 0.0013410900000000, -0.0063875200000000 ] - [ 0.0002626500000000, 0.0000710600000000, -0.0012479700000000 ] - [ 0.0004528800000000, 0.0003532500000000, -0.0008840400000000 ] - [ -0.0031231900000000, -0.0038864300000000, -0.0005652400000000 ] - [ 0.0002663300000000, 0.0001402400000000, -0.0003188600000000 ] - [ -0.0033394200000000, 0.0036544600000000, 0.0000026500000000 ]- atom: 58 displacement: [ 0.0026821762645891, 0.0000000000000000, -0.0096335834706341 ] forces: - [ -0.0003471800000000, 0.0005735000000000, -0.0021156800000000 ] - [ 0.0001840500000000, -0.0001490800000000, -0.0010404300000000 ] - [ -0.0003325600000000, -0.0004535400000000, -0.0012571500000000 ] - [ 0.0005834500000000, -0.0009972300000000, -0.0058144600000000 ] - [ 0.0004723600000000, 0.0002057500000000, -0.0009452000000000 ] - [ 0.0010247700000000, 0.0014468400000000, -0.0057544600000000 ] - [ -0.0022880400000000, 0.0012841100000000, 0.0074870200000000 ] - [ -0.0005871500000000, 0.0009164900000000, 0.0010080700000000 ] - [ -0.0001323300000000, -0.0011806500000000, 0.0013651500000000 ] - [ -0.0004543200000000, 0.0002112300000000, 0.0013083900000000 ] - [ -0.0003689300000000, -0.0002009600000000, 0.0007477500000000 ] - [ -0.0010826700000000, -0.0001506000000000, 0.0017904500000000 ] - [ 0.0006649600000000, 0.0000785700000000, 0.0006826800000000 ] - [ 0.0005513400000000, -0.0000957200000000, 0.0002127700000000 ] - [ 0.0004689500000000, 0.0000294700000000, 0.0001501300000000 ] - [ -0.0000733400000000, -0.0004428500000000, 0.0008725400000000 ] - [ 0.0004174000000000, -0.0003031100000000, 0.0000057500000000 ] - [ 0.0000266900000000, 0.0001520500000000, 0.0010148100000000 ] - [ 0.0008379400000000, -0.0020074300000000, -0.0047926200000000 ] - [ -0.0002168500000000, -0.0018886000000000, 0.0003179300000000 ] - [ -0.0000353900000000, 0.0014944100000000, 0.0003148000000000 ] - [ 0.0010501000000000, -0.0015820300000000, -0.0002124900000000 ] - [ -0.0002467900000000, -0.0001726200000000, 0.0000129100000000 ] - [ 0.0008764300000000, 0.0016113900000000, -0.0011279000000000 ] - [ 0.0507604500000000, 0.0099614300000000, -0.0508539500000000 ] - [ -0.0004680700000000, 0.0006822300000000, -0.0017487400000000 ] - [ -0.0007171500000000, -0.0002932400000000, -0.0006244500000000 ] - [ -0.0012464500000000, 0.0010862500000000, -0.0013241900000000 ] - [ -0.0000164200000000, 0.0005070900000000, -0.0004500900000000 ] - [ -0.0109046200000000, -0.0045126600000000, 0.0025556300000000 ] - [ 0.0013782400000000, -0.0000063100000000, 0.0003120900000000 ] - [ -0.0001455100000000, 0.0006822300000000, 0.0003674700000000 ] - [ 0.0000072600000000, 0.0005069200000000, 0.0000818400000000 ] - [ 0.0010744200000000, 0.0005892800000000, 0.0015336100000000 ] - [ 0.0010275400000000, -0.0000371600000000, 0.0000985900000000 ] - [ 0.0020026300000000, -0.0004150700000000, 0.0003693900000000 ] - [ -0.0014116500000000, 0.0017783800000000, 0.0033501900000000 ] - [ -0.0007301900000000, 0.0001963100000000, 0.0008122000000000 ] - [ -0.0008549800000000, 0.0006934600000000, 0.0014847800000000 ] - [ 0.0018197800000000, -0.0010303400000000, 0.0015889600000000 ] - [ 0.0003486500000000, -0.0006476900000000, 0.0003897600000000 ] - [ 0.0003656000000000, 0.0000007900000000, 0.0024238400000000 ] - [ -0.0012145600000000, -0.0012156400000000, 0.0008602300000000 ] - [ -0.0007936400000000, -0.0010771800000000, 0.0005530400000000 ] - [ -0.0004282000000000, -0.0006436300000000, 0.0002501600000000 ] - [ -0.0031370400000000, -0.0006144700000000, -0.0013320200000000 ] - [ 0.0003572900000000, 0.0002293800000000, -0.0006655200000000 ] - [ -0.0032733000000000, -0.0003099600000000, -0.0017649600000000 ] - [ 0.0006655000000000, -0.0002421500000000, 0.0019537700000000 ] - [ -0.0001900500000000, -0.0001527400000000, 0.0005024800000000 ] - [ 0.0010231800000000, -0.0006411500000000, 0.0021656100000000 ] - [ 0.0004323400000000, 0.0001752600000000, 0.0008578100000000 ] - [ -0.0000185800000000, 0.0001580900000000, -0.0000717000000000 ] - [ 0.0055736500000000, 0.0013980000000000, 0.0027604700000000 ] - [ 0.0007248700000000, -0.0014596500000000, 0.0010461000000000 ] - [ 0.0001804400000000, 0.0001483600000000, 0.0006447000000000 ] - [ 0.0435607900000000, 0.0281170500000000, -0.0110896100000000 ] - [ -0.0678757700000000, -0.0339507200000000, 0.0682817400000000 ] - [ -0.0007623400000000, -0.0005013700000000, 0.0008737900000000 ] - [ -0.0008137200000000, 0.0000469600000000, 0.0008599600000000 ] - [ -0.0020283600000000, 0.0003071600000000, 0.0007609400000000 ] - [ -0.0009521500000000, -0.0003551100000000, -0.0001729400000000 ] - [ -0.0006760700000000, 0.0003814100000000, -0.0000200800000000 ] - [ 0.0016491100000000, -0.0009510300000000, 0.0000957600000000 ] - [ 0.0008141700000000, 0.0001997200000000, 0.0001141700000000 ] - [ 0.0035896400000000, 0.0026444900000000, -0.0041623300000000 ] - [ -0.0015620000000000, -0.0006427200000000, -0.0013470900000000 ] - [ -0.0003092100000000, -0.0001079500000000, -0.0002965700000000 ] - [ -0.0006799700000000, 0.0002016600000000, -0.0000462700000000 ] - [ -0.0003699000000000, 0.0001573800000000, -0.0001869600000000 ] - [ 0.0001047800000000, -0.0000252500000000, 0.0001589700000000 ] - [ 0.0001587900000000, 0.0002197100000000, 0.0001694200000000 ] - [ 0.0005888800000000, -0.0010322700000000, -0.0021113000000000 ] - [ 0.0004072000000000, -0.0003253700000000, -0.0005045200000000 ] - [ 0.0003668800000000, -0.0001947800000000, -0.0009474800000000 ] - [ 0.0003267700000000, -0.0010002000000000, -0.0011046000000000 ] - [ 0.0003506500000000, -0.0000540100000000, -0.0002776200000000 ] - [ -0.0001576900000000, 0.0006653000000000, -0.0012411600000000 ] - [ -0.0009625000000000, 0.0000479400000000, -0.0013486800000000 ] - [ -0.0006412800000000, 0.0003002400000000, -0.0004195800000000 ] - [ -0.0009926400000000, 0.0002317400000000, -0.0008392200000000 ] - [ -0.0013817400000000, 0.0001411000000000, -0.0018594900000000 ] - [ -0.0003541800000000, 0.0000715800000000, -0.0008285500000000 ] - [ -0.0008010300000000, 0.0000576600000000, -0.0019946800000000 ] - [ 0.0002598000000000, 0.0009290700000000, -0.0038497500000000 ] - [ 0.0003733500000000, -0.0000119100000000, -0.0002230100000000 ] - [ 0.0007616400000000, -0.0007141000000000, -0.0009080100000000 ] - [ 0.0000906100000000, -0.0000025600000000, -0.0019416800000000 ] - [ -0.0005622200000000, 0.0003122900000000, -0.0004888100000000 ] - [ -0.0004956100000000, 0.0000841200000000, -0.0006371500000000 ] - [ -0.0003323400000000, 0.0000442100000000, -0.0008013800000000 ] - [ -0.0004701400000000, 0.0000787100000000, -0.0004860000000000 ] - [ -0.0005296900000000, -0.0002205500000000, -0.0001785600000000 ] - [ -0.0004393000000000, 0.0013310100000000, -0.0013833100000000 ] - [ 0.0003906200000000, -0.0002170500000000, -0.0003411200000000 ] - [ -0.0009577800000000, -0.0025287000000000, -0.0017054500000000 ] - [ 0.0012470700000000, 0.0001683500000000, -0.0006873200000000 ] - [ 0.0011290800000000, 0.0006736300000000, -0.0008915300000000 ] - [ -0.0001099000000000, -0.0001884600000000, -0.0002083400000000 ] - [ 0.0000792900000000, 0.0000723700000000, 0.0005522300000000 ] - [ 0.0002148900000000, 0.0004493400000000, 0.0006137600000000 ] - [ 0.0001266400000000, -0.0001397300000000, 0.0006460800000000 ] - [ -0.0256177400000000, -0.0007294700000000, 0.0067288500000000 ] - [ 0.0006325400000000, 0.0004998400000000, 0.0012818200000000 ] - [ 0.0004448400000000, 0.0002286100000000, 0.0009212900000000 ] - [ 0.0043893300000000, 0.0043446900000000, 0.0006477100000000 ] - [ 0.0009773600000000, 0.0002843100000000, 0.0003923700000000 ] - [ 0.0046162400000000, -0.0032721900000000, 0.0000733800000000 ]- atom: 61 displacement: [ 0.0099999945830575, 0.0000000000000000, 0.0000104085936198 ] forces: - [ 0.0178939800000000, 0.0031495600000000, -0.0085489100000000 ] - [ 0.0006380700000000, -0.0014760500000000, -0.0004031300000000 ] - [ 0.0007968900000000, 0.0015087300000000, -0.0002608800000000 ] - [ 0.0051745800000000, 0.0016187900000000, -0.0035059400000000 ] - [ 0.0009021600000000, 0.0001250700000000, -0.0005105400000000 ] - [ 0.0056435700000000, 0.0012139600000000, -0.0005837800000000 ] - [ -0.0035991600000000, -0.0003117400000000, 0.0009614700000000 ] - [ -0.0015273300000000, 0.0008243300000000, 0.0003584400000000 ] - [ -0.0012024500000000, 0.0002467500000000, 0.0006342600000000 ] - [ -0.0017786800000000, -0.0027931700000000, -0.0012121100000000 ] - [ -0.0001542400000000, 0.0001060300000000, 0.0004405300000000 ] - [ -0.0021365600000000, 0.0027999800000000, -0.0016861200000000 ] - [ 0.0021535200000000, -0.0005432300000000, -0.0008793800000000 ] - [ 0.0008901500000000, 0.0002274400000000, -0.0000683500000000 ] - [ 0.0005517900000000, 0.0003644700000000, -0.0002004500000000 ] - [ 0.0002699300000000, -0.0005072700000000, 0.0007144300000000 ] - [ 0.0004224600000000, -0.0000791100000000, -0.0002813400000000 ] - [ 0.0006196500000000, -0.0000294700000000, 0.0001682600000000 ] - [ -0.0005948900000000, -0.0001785200000000, -0.0008173800000000 ] - [ -0.0005344300000000, -0.0002500700000000, -0.0000816300000000 ] - [ -0.0005674700000000, -0.0002262700000000, -0.0002828200000000 ] - [ -0.0018973500000000, -0.0011147000000000, 0.0011783900000000 ] - [ -0.0005982200000000, -0.0000106200000000, 0.0003388600000000 ] - [ -0.0016438800000000, 0.0010998400000000, 0.0008339700000000 ] - [ -0.0053520300000000, -0.0012507500000000, -0.0001766900000000 ] - [ -0.0026863300000000, -0.0008023100000000, 0.0000671400000000 ] - [ -0.0027989200000000, -0.0002366100000000, -0.0000397400000000 ] - [ -0.0024754800000000, -0.0000947900000000, -0.0011988300000000 ] - [ -0.0003785800000000, 0.0004289800000000, -0.0002442300000000 ] - [ -0.0031387400000000, -0.0004405400000000, -0.0013583300000000 ] - [ 0.0536311400000000, -0.0005611600000000, -0.0058205000000000 ] - [ 0.0003753800000000, 0.0008171700000000, 0.0005249200000000 ] - [ 0.0014721500000000, 0.0001651700000000, 0.0006956000000000 ] - [ -0.0027111100000000, 0.0042513800000000, 0.0086415200000000 ] - [ 0.0007305200000000, 0.0000919700000000, 0.0001370300000000 ] - [ 0.0013773400000000, -0.0002138400000000, 0.0016639900000000 ] - [ -0.0015650600000000, 0.0000952600000000, -0.0003740900000000 ] - [ -0.0011443000000000, 0.0001559600000000, -0.0000207100000000 ] - [ -0.0011230500000000, 0.0001305300000000, 0.0000435100000000 ] - [ -0.0002643200000000, -0.0005451200000000, -0.0004351000000000 ] - [ 0.0002361300000000, -0.0006568200000000, -0.0001629600000000 ] - [ -0.0003238700000000, -0.0004881500000000, -0.0004829200000000 ] - [ 0.0023961000000000, -0.0001595100000000, 0.0017169000000000 ] - [ -0.0001665500000000, -0.0008460300000000, 0.0006289500000000 ] - [ 0.0000667100000000, -0.0004815200000000, 0.0002444600000000 ] - [ 0.0029813900000000, 0.0002046400000000, 0.0013303400000000 ] - [ 0.0011473200000000, 0.0002165400000000, -0.0002171200000000 ] - [ 0.0033835700000000, 0.0006120100000000, 0.0003980000000000 ] - [ -0.0035412100000000, 0.0024068800000000, -0.0014161400000000 ] - [ -0.0008759200000000, -0.0002809200000000, -0.0000575100000000 ] - [ -0.0035935100000000, -0.0026801200000000, -0.0010787300000000 ] - [ 0.0022766700000000, 0.0023569700000000, 0.0003643700000000 ] - [ 0.0002430900000000, 0.0000507000000000, -0.0002738200000000 ] - [ 0.0030474900000000, -0.0021454900000000, 0.0001164300000000 ] - [ 0.0022192800000000, 0.0005937400000000, -0.0000474600000000 ] - [ 0.0011405800000000, 0.0002591500000000, -0.0001310000000000 ] - [ 0.0029396200000000, 0.0011017000000000, -0.0003136000000000 ] - [ 0.0041126300000000, 0.0004736400000000, 0.0027039100000000 ] - [ 0.0016877000000000, -0.0017427000000000, 0.0006325600000000 ] - [ 0.0018372000000000, 0.0022452900000000, 0.0009645100000000 ] - [ -0.0883620000000000, 0.0176931400000000, 0.0222031100000000 ] - [ -0.0019119000000000, -0.0003432400000000, -0.0001938400000000 ] - [ -0.0019104100000000, 0.0006301700000000, -0.0003173800000000 ] - [ 0.0020236800000000, 0.0003396700000000, 0.0005937000000000 ] - [ 0.0009294500000000, 0.0001216100000000, 0.0000013400000000 ] - [ 0.0020234000000000, 0.0001533100000000, 0.0005054500000000 ] - [ 0.0135951000000000, -0.0256593900000000, -0.0375644800000000 ] - [ -0.0005262100000000, -0.0001814900000000, -0.0003850500000000 ] - [ -0.0008263100000000, 0.0010137400000000, -0.0013851500000000 ] - [ -0.0053502100000000, 0.0026421300000000, 0.0333182100000000 ] - [ -0.0004827500000000, 0.0002268600000000, 0.0001599300000000 ] - [ -0.0009080600000000, -0.0004101500000000, -0.0000754200000000 ] - [ 0.0016295400000000, -0.0001118100000000, 0.0004772800000000 ] - [ 0.0009092600000000, 0.0001575600000000, 0.0002396200000000 ] - [ 0.0008437700000000, -0.0008248900000000, 0.0002586300000000 ] - [ 0.0043961700000000, -0.0020587600000000, -0.0019712300000000 ] - [ 0.0007167900000000, -0.0002888300000000, -0.0001089900000000 ] - [ 0.0008681800000000, 0.0004674000000000, -0.0009339900000000 ] - [ -0.0023106800000000, -0.0008193100000000, -0.0052848300000000 ] - [ -0.0005763300000000, 0.0001493000000000, -0.0002637900000000 ] - [ -0.0013757600000000, -0.0002678400000000, -0.0009020200000000 ] - [ -0.0000332900000000, 0.0003749500000000, 0.0000396500000000 ] - [ -0.0002868500000000, -0.0001113800000000, -0.0004209300000000 ] - [ -0.0000539200000000, -0.0003965300000000, 0.0001294300000000 ] - [ 0.0006162300000000, -0.0001206700000000, 0.0004444200000000 ] - [ 0.0003750200000000, -0.0000386500000000, 0.0003193400000000 ] - [ 0.0005857900000000, -0.0001910900000000, 0.0003153300000000 ] - [ 0.0000704400000000, 0.0003065100000000, -0.0001695100000000 ] - [ -0.0002822000000000, 0.0000397100000000, -0.0001269500000000 ] - [ -0.0003100800000000, 0.0001261000000000, -0.0000719700000000 ] - [ -0.0019750800000000, 0.0004137800000000, -0.0014187200000000 ] - [ -0.0006165600000000, -0.0001351000000000, -0.0004376000000000 ] - [ -0.0007243500000000, -0.0002669600000000, -0.0001159700000000 ] - [ 0.0010804000000000, -0.0000328700000000, 0.0001809000000000 ] - [ 0.0007111100000000, -0.0001237400000000, 0.0000519500000000 ] - [ 0.0011088000000000, -0.0001047200000000, 0.0002557600000000 ] - [ -0.0016314000000000, -0.0007425200000000, -0.0002487900000000 ] - [ -0.0006143100000000, 0.0000815200000000, -0.0008726600000000 ] - [ -0.0005455300000000, -0.0001656300000000, -0.0001683800000000 ] - [ -0.0002109900000000, -0.0012182200000000, -0.0044589700000000 ] - [ 0.0001054400000000, 0.0003028200000000, 0.0001697600000000 ] - [ 0.0001467000000000, -0.0002753900000000, 0.0002786000000000 ] - [ 0.0031774500000000, 0.0002003900000000, 0.0012608200000000 ] - [ 0.0014430200000000, 0.0006864500000000, 0.0006234200000000 ] - [ 0.0015259600000000, -0.0000954600000000, 0.0006553800000000 ] - [ -0.0009387800000000, -0.0000414500000000, 0.0007201900000000 ] - [ 0.0002662900000000, 0.0001879100000000, 0.0002038400000000 ] - [ -0.0012691900000000, -0.0000849600000000, 0.0011600500000000 ]- atom: 61 displacement: [ -0.0099999945830575, 0.0000000000000000, -0.0000104085936198 ] forces: - [ -0.0167229900000000, -0.0031097000000000, 0.0072122800000000 ] - [ -0.0000407900000000, 0.0014327300000000, -0.0003716900000000 ] - [ -0.0002021300000000, -0.0015233600000000, -0.0005122600000000 ] - [ -0.0043729800000000, -0.0010303700000000, 0.0024829200000000 ] - [ -0.0000354900000000, 0.0003429600000000, -0.0004146100000000 ] - [ -0.0048605300000000, -0.0009232900000000, -0.0004475500000000 ] - [ 0.0027187500000000, 0.0007600800000000, -0.0000612500000000 ] - [ 0.0006520500000000, -0.0003543200000000, 0.0005509500000000 ] - [ 0.0003316200000000, 0.0002163100000000, 0.0002760600000000 ] - [ 0.0012184000000000, 0.0027946200000000, 0.0019725300000000 ] - [ -0.0004397600000000, -0.0001341800000000, 0.0003249200000000 ] - [ 0.0015705500000000, -0.0028639900000000, 0.0024408100000000 ] - [ -0.0015743300000000, 0.0005632800000000, 0.0001691800000000 ] - [ -0.0002952200000000, -0.0001833800000000, -0.0006907900000000 ] - [ 0.0000416400000000, -0.0003368900000000, -0.0005623200000000 ] - [ 0.0005944200000000, 0.0000459900000000, -0.0016144900000000 ] - [ 0.0004460800000000, -0.0003795600000000, -0.0006311400000000 ] - [ 0.0002471900000000, -0.0004335100000000, -0.0010737100000000 ] - [ -0.0002718800000000, -0.0002881700000000, 0.0017506300000000 ] - [ -0.0003334300000000, -0.0002126100000000, 0.0010045400000000 ] - [ -0.0002992400000000, -0.0002292800000000, 0.0012099500000000 ] - [ 0.0012870100000000, 0.0011288400000000, -0.0003924600000000 ] - [ 0.0000016900000000, 0.0000446500000000, 0.0004333500000000 ] - [ 0.0010366100000000, -0.0010536800000000, -0.0000502800000000 ] - [ 0.0038852800000000, 0.0010339600000000, 0.0006528200000000 ] - [ 0.0012037800000000, 0.0005791200000000, 0.0004123500000000 ] - [ 0.0013288600000000, 0.0000195800000000, 0.0005175600000000 ] - [ 0.0029053700000000, 0.0013697200000000, 0.0009451800000000 ] - [ 0.0008285700000000, 0.0008500100000000, 0.0000086900000000 ] - [ 0.0035714900000000, 0.0017196500000000, 0.0011003100000000 ] - [ -0.0539094000000000, 0.0014411800000000, 0.0048434800000000 ] - [ -0.0008302200000000, 0.0004623600000000, -0.0003072800000000 ] - [ -0.0019237200000000, 0.0011029300000000, -0.0004859000000000 ] - [ 0.0041484100000000, -0.0043833700000000, -0.0090019900000000 ] - [ 0.0007405100000000, -0.0003105100000000, -0.0006180800000000 ] - [ 0.0000864100000000, -0.0000129800000000, -0.0021569700000000 ] - [ 0.0000961500000000, 0.0001285600000000, 0.0008693800000000 ] - [ -0.0003292600000000, 0.0000670600000000, 0.0005107100000000 ] - [ -0.0003489500000000, 0.0000923000000000, 0.0004441400000000 ] - [ 0.0007215500000000, -0.0007292500000000, 0.0002293400000000 ] - [ 0.0002128700000000, -0.0006165900000000, -0.0000537600000000 ] - [ 0.0007798100000000, -0.0007861000000000, 0.0002742400000000 ] - [ -0.0028265900000000, -0.0011209400000000, -0.0014518400000000 ] - [ -0.0002847500000000, -0.0004338700000000, -0.0003904900000000 ] - [ -0.0005150200000000, -0.0007939900000000, -0.0000083500000000 ] - [ -0.0014990100000000, 0.0000108700000000, -0.0017919100000000 ] - [ 0.0003277900000000, 0.0000048800000000, -0.0002622900000000 ] - [ -0.0018982700000000, -0.0003952100000000, -0.0008573300000000 ] - [ 0.0026350300000000, -0.0029557700000000, 0.0013790400000000 ] - [ -0.0000143200000000, -0.0002970700000000, 0.0000288800000000 ] - [ 0.0027004800000000, 0.0020749700000000, 0.0010299200000000 ] - [ -0.0026717600000000, -0.0023537500000000, -0.0012560200000000 ] - [ -0.0006558500000000, -0.0000745400000000, -0.0006285000000000 ] - [ -0.0034388500000000, 0.0020975000000000, -0.0010115200000000 ] - [ -0.0016163400000000, -0.0005623900000000, 0.0005009400000000 ] - [ -0.0005482800000000, -0.0002348500000000, 0.0005866500000000 ] - [ -0.0023447900000000, -0.0010730300000000, 0.0007720200000000 ] - [ -0.0053575900000000, -0.0008815100000000, -0.0027995000000000 ] - [ -0.0029076200000000, 0.0013241900000000, -0.0007050600000000 ] - [ -0.0030688700000000, -0.0026768800000000, -0.0010430500000000 ] - [ 0.0867302100000000, -0.0172164600000000, -0.0203330600000000 ] - [ 0.0006418300000000, 0.0006161200000000, 0.0002260100000000 ] - [ 0.0006431700000000, -0.0003525300000000, 0.0003529300000000 ] - [ -0.0007579200000000, -0.0000611300000000, -0.0005891200000000 ] - [ 0.0003368300000000, 0.0001535700000000, -0.0000130400000000 ] - [ -0.0007583400000000, 0.0001231100000000, -0.0004980300000000 ] - [ -0.0140776500000000, 0.0258601400000000, 0.0373023000000000 ] - [ -0.0000685600000000, 0.0002067400000000, -0.0000610600000000 ] - [ 0.0002308100000000, -0.0009797200000000, 0.0009468200000000 ] - [ 0.0054882300000000, -0.0026892500000000, -0.0324934700000000 ] - [ 0.0009009100000000, -0.0002579500000000, 0.0007520300000000 ] - [ 0.0013277900000000, 0.0003938900000000, 0.0009888300000000 ] - [ -0.0007579100000000, -0.0004646200000000, -0.0004598700000000 ] - [ -0.0000300500000000, -0.0007442800000000, -0.0002196500000000 ] - [ 0.0000361500000000, 0.0002540400000000, -0.0002371400000000 ] - [ -0.0031296600000000, 0.0016165600000000, 0.0020305900000000 ] - [ 0.0005069800000000, -0.0001299400000000, 0.0001853100000000 ] - [ 0.0003602500000000, -0.0008801200000000, 0.0010140400000000 ] - [ 0.0014263400000000, 0.0013793600000000, 0.0052320300000000 ] - [ -0.0003095300000000, 0.0004252800000000, 0.0002361900000000 ] - [ 0.0004990900000000, 0.0008573000000000, 0.0008727600000000 ] - [ -0.0003929800000000, -0.0003570300000000, -0.0009627200000000 ] - [ -0.0001328000000000, 0.0001317400000000, -0.0004902000000000 ] - [ -0.0003702700000000, 0.0004257200000000, -0.0010486900000000 ] - [ -0.0000209400000000, 0.0000904400000000, -0.0000069200000000 ] - [ 0.0002222300000000, 0.0000071400000000, 0.0001215500000000 ] - [ 0.0000095800000000, 0.0001616900000000, 0.0001267200000000 ] - [ -0.0012996400000000, 0.0001130300000000, 0.0000873600000000 ] - [ -0.0009414300000000, 0.0003737000000000, 0.0000475500000000 ] - [ -0.0009158100000000, 0.0002897500000000, -0.0000060300000000 ] - [ 0.0007097700000000, -0.0006851100000000, 0.0014025900000000 ] - [ -0.0006495100000000, -0.0001436200000000, 0.0004463600000000 ] - [ -0.0005428700000000, -0.0000111000000000, 0.0001271900000000 ] - [ 0.0001868000000000, -0.0002457500000000, -0.0002177000000000 ] - [ 0.0005551200000000, -0.0001572200000000, -0.0000794600000000 ] - [ 0.0001582100000000, -0.0001761600000000, -0.0002901400000000 ] - [ 0.0010331500000000, 0.0007172100000000, -0.0002152100000000 ] - [ 0.0000187400000000, -0.0001064000000000, 0.0004120100000000 ] - [ -0.0000515800000000, 0.0001356000000000, -0.0002834100000000 ] - [ 0.0006253600000000, 0.0012283600000000, 0.0052948800000000 ] - [ 0.0003070500000000, -0.0002773600000000, 0.0007311400000000 ] - [ 0.0002668400000000, 0.0002927900000000, 0.0006220800000000 ] - [ -0.0022909700000000, 0.0003753500000000, -0.0012401900000000 ] - [ -0.0005511500000000, -0.0001073200000000, -0.0005933600000000 ] - [ -0.0006397800000000, 0.0006673800000000, -0.0006286000000000 ] - [ 0.0021528700000000, 0.0004604700000000, -0.0006476700000000 ] - [ 0.0009543600000000, 0.0002265500000000, -0.0001289900000000 ] - [ 0.0024805300000000, 0.0005006200000000, -0.0010969100000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0034772200000000, 0.0060138700000000, -0.0017213500000000 ] - [ -0.0006623300000000, -0.0018003200000000, 0.0002045100000000 ] - [ 0.0019763100000000, -0.0023830400000000, -0.0014271500000000 ] - [ 0.0005554000000000, 0.0044486500000000, 0.0025102000000000 ] - [ 0.0003219800000000, -0.0032243500000000, -0.0003437400000000 ] - [ 0.0010330700000000, 0.0052958100000000, -0.0004362000000000 ] - [ 0.0005974500000000, 0.0024674100000000, 0.0009987900000000 ] - [ 0.0003876400000000, -0.0011542700000000, 0.0004051100000000 ] - [ -0.0009949000000000, -0.0004344900000000, 0.0010198100000000 ] - [ -0.0020493100000000, -0.0006733400000000, -0.0009728900000000 ] - [ -0.0001997900000000, -0.0013039000000000, 0.0006231200000000 ] - [ 0.0011307900000000, 0.0009659100000000, 0.0026219900000000 ] - [ 0.0000571500000000, 0.0014764700000000, -0.0013754000000000 ] - [ -0.0000862000000000, -0.0009941500000000, -0.0008440500000000 ] - [ 0.0003332400000000, -0.0004711000000000, 0.0001572800000000 ] - [ 0.0009225200000000, 0.0000183300000000, -0.0013226600000000 ] - [ 0.0004728600000000, -0.0010380700000000, -0.0006100500000000 ] - [ 0.0004000500000000, 0.0002842900000000, -0.0007094900000000 ] - [ -0.0006227800000000, 0.0014901100000000, -0.0000435700000000 ] - [ -0.0002577300000000, -0.0010234200000000, 0.0010920600000000 ] - [ -0.0008411800000000, -0.0011620800000000, -0.0007869700000000 ] - [ -0.0004403300000000, 0.0006687700000000, 0.0004745300000000 ] - [ -0.0002990700000000, -0.0011396800000000, 0.0002256800000000 ] - [ -0.0001881700000000, 0.0005523200000000, -0.0001126300000000 ] - [ -0.0010500100000000, 0.0002572300000000, -0.0004435700000000 ] - [ 0.0011063100000000, 0.0003734700000000, 0.0009528600000000 ] - [ -0.0037615100000000, -0.0007062200000000, 0.0003881500000000 ] - [ 0.0006660000000000, 0.0008811600000000, -0.0001404300000000 ] - [ -0.0003880300000000, 0.0000280100000000, 0.0004378700000000 ] - [ 0.0004170700000000, 0.0006110800000000, 0.0005288400000000 ] - [ -0.0032600200000000, 0.0741156900000000, 0.0607645300000000 ] - [ 0.0001921100000000, -0.0006024400000000, -0.0017733900000000 ] - [ 0.0013711600000000, -0.0012724600000000, 0.0022408200000000 ] - [ 0.0023437600000000, -0.0076373600000000, -0.0069231000000000 ] - [ 0.0011102200000000, -0.0009487500000000, -0.0008529100000000 ] - [ -0.0007076800000000, 0.0015189300000000, 0.0034011300000000 ] - [ -0.0007537200000000, 0.0001621000000000, 0.0002478100000000 ] - [ -0.0004366700000000, -0.0001241700000000, -0.0000027600000000 ] - [ -0.0006488000000000, 0.0000650100000000, 0.0002315000000000 ] - [ -0.0001304600000000, -0.0005384600000000, -0.0004191400000000 ] - [ 0.0004440700000000, -0.0008631300000000, -0.0004707700000000 ] - [ 0.0000490700000000, -0.0006247100000000, -0.0004357900000000 ] - [ 0.0010581200000000, 0.0004349600000000, -0.0008801700000000 ] - [ -0.0007808100000000, -0.0009765800000000, 0.0001712400000000 ] - [ -0.0004523800000000, -0.0008464300000000, -0.0002935400000000 ] - [ 0.0013804600000000, -0.0002693600000000, 0.0011829700000000 ] - [ 0.0005250600000000, -0.0002059800000000, -0.0001961200000000 ] - [ 0.0001235100000000, 0.0015742600000000, -0.0033870200000000 ] - [ 0.0003585400000000, 0.0000016700000000, -0.0024398300000000 ] - [ -0.0004352200000000, 0.0006918800000000, 0.0001085400000000 ] - [ -0.0016559000000000, 0.0000917300000000, 0.0044404900000000 ] - [ -0.0002193500000000, -0.0005591300000000, -0.0010093400000000 ] - [ -0.0001609100000000, 0.0009187200000000, -0.0004475700000000 ] - [ -0.0007975100000000, -0.0005559000000000, -0.0001639600000000 ] - [ -0.0004389600000000, -0.0000200800000000, 0.0002621900000000 ] - [ 0.0015327300000000, 0.0009608100000000, -0.0006592700000000 ] - [ 0.0005164800000000, -0.0007039000000000, 0.0001867800000000 ] - [ 0.0000575400000000, -0.0042482900000000, -0.0000213800000000 ] - [ -0.0029350600000000, 0.0031237100000000, -0.0009228700000000 ] - [ 0.0029494500000000, 0.0045141000000000, 0.0014707500000000 ] - [ 0.0173661200000000, -0.0776373000000000, -0.0980967100000000 ] - [ -0.0001407900000000, 0.0030999900000000, 0.0006629600000000 ] - [ -0.0011095200000000, 0.0030809300000000, -0.0008617900000000 ] - [ 0.0006144200000000, -0.0000967400000000, 0.0000464500000000 ] - [ 0.0006491900000000, 0.0008902000000000, -0.0005218000000000 ] - [ 0.0004312100000000, -0.0000930800000000, -0.0005479900000000 ] - [ -0.0224992000000000, 0.0058084400000000, 0.0313934700000000 ] - [ -0.0009893600000000, 0.0011653700000000, 0.0004551100000000 ] - [ 0.0005905300000000, 0.0016066600000000, -0.0032588700000000 ] - [ 0.0024774500000000, -0.0182372700000000, 0.0066598000000000 ] - [ 0.0007190200000000, 0.0007300700000000, 0.0011772800000000 ] - [ -0.0011050200000000, 0.0007447300000000, -0.0011649100000000 ] - [ 0.0004183000000000, -0.0008890500000000, 0.0000662100000000 ] - [ 0.0003309800000000, 0.0001307000000000, 0.0000935900000000 ] - [ 0.0004683300000000, -0.0000953700000000, -0.0000558000000000 ] - [ -0.0031569800000000, 0.0023219900000000, 0.0015667400000000 ] - [ 0.0003702500000000, 0.0006258700000000, 0.0000290200000000 ] - [ 0.0017099800000000, -0.0012124100000000, -0.0007902500000000 ] - [ 0.0007219000000000, 0.0019764000000000, 0.0035979400000000 ] - [ -0.0004069800000000, 0.0009861800000000, 0.0001648100000000 ] - [ -0.0009336700000000, -0.0008412300000000, -0.0014148200000000 ] - [ 0.0000775700000000, -0.0000755500000000, -0.0000738300000000 ] - [ -0.0001228600000000, 0.0004832100000000, -0.0004133800000000 ] - [ 0.0001148600000000, -0.0003717300000000, -0.0004507800000000 ] - [ 0.0004021700000000, -0.0002403600000000, 0.0002931500000000 ] - [ 0.0000054700000000, 0.0003480600000000, 0.0004417000000000 ] - [ 0.0003823600000000, -0.0000733200000000, 0.0004420200000000 ] - [ -0.0006595400000000, -0.0003698400000000, 0.0001426700000000 ] - [ -0.0008680400000000, 0.0006301000000000, 0.0001216300000000 ] - [ -0.0006976500000000, 0.0004279500000000, -0.0001380300000000 ] - [ -0.0011763900000000, -0.0008956800000000, 0.0008916100000000 ] - [ -0.0006366400000000, 0.0002976000000000, -0.0000034800000000 ] - [ -0.0005054000000000, -0.0000137400000000, 0.0002804200000000 ] - [ 0.0007374600000000, -0.0003591400000000, 0.0002057700000000 ] - [ 0.0006490800000000, 0.0004220800000000, 0.0002800100000000 ] - [ 0.0006666300000000, -0.0003675100000000, 0.0002946200000000 ] - [ -0.0013484000000000, -0.0017168300000000, 0.0016587900000000 ] - [ 0.0000098400000000, 0.0006593100000000, -0.0009648000000000 ] - [ -0.0001902300000000, 0.0003670900000000, -0.0001869600000000 ] - [ -0.0002147700000000, -0.0006935700000000, 0.0002445100000000 ] - [ 0.0006164500000000, 0.0003331600000000, 0.0004187100000000 ] - [ 0.0001104700000000, 0.0004490900000000, 0.0010169800000000 ] - [ 0.0007369300000000, -0.0001457800000000, 0.0004469600000000 ] - [ -0.0004569600000000, 0.0004105400000000, -0.0008914000000000 ] - [ 0.0016616800000000, 0.0004375200000000, 0.0008351400000000 ] - [ 0.0002133200000000, -0.0003471100000000, -0.0016017100000000 ] - [ 0.0007401400000000, 0.0009686700000000, 0.0001455200000000 ] - [ 0.0010137400000000, -0.0001301700000000, 0.0026032800000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029412000000000, -0.0060824800000000, 0.0009755400000000 ] - [ 0.0012485100000000, 0.0017679400000000, -0.0009701700000000 ] - [ -0.0013966400000000, 0.0023607700000000, 0.0006684300000000 ] - [ 0.0001119700000000, -0.0037193900000000, -0.0035748800000000 ] - [ 0.0005463200000000, 0.0036950800000000, -0.0005754700000000 ] - [ -0.0004381100000000, -0.0051693700000000, -0.0006547600000000 ] - [ -0.0014699400000000, -0.0020183100000000, -0.0000862600000000 ] - [ -0.0012568800000000, 0.0016268600000000, 0.0005050800000000 ] - [ 0.0001327500000000, 0.0008947600000000, -0.0001091600000000 ] - [ 0.0014789600000000, 0.0006832300000000, 0.0017337900000000 ] - [ -0.0003992100000000, 0.0012780100000000, 0.0001402900000000 ] - [ -0.0017147300000000, -0.0010444300000000, -0.0018634400000000 ] - [ 0.0005206800000000, -0.0014618400000000, 0.0006498400000000 ] - [ 0.0006816600000000, 0.0010423500000000, 0.0000786400000000 ] - [ 0.0002598700000000, 0.0004981300000000, -0.0009302700000000 ] - [ -0.0000597700000000, -0.0004756500000000, 0.0004148000000000 ] - [ 0.0003965100000000, 0.0005796600000000, -0.0003061500000000 ] - [ 0.0004670800000000, -0.0007536100000000, -0.0002056200000000 ] - [ -0.0002408300000000, -0.0019568900000000, 0.0009716600000000 ] - [ -0.0006087800000000, 0.0005640400000000, -0.0001637500000000 ] - [ -0.0000242000000000, 0.0007021700000000, 0.0017199300000000 ] - [ -0.0001520700000000, -0.0006325000000000, 0.0002985900000000 ] - [ -0.0002946300000000, 0.0011744500000000, 0.0005480000000000 ] - [ -0.0004052900000000, -0.0005289400000000, 0.0008876800000000 ] - [ -0.0004206100000000, -0.0004835200000000, 0.0009303500000000 ] - [ -0.0025644800000000, -0.0005879400000000, -0.0004726900000000 ] - [ 0.0023113900000000, 0.0004881900000000, 0.0000935200000000 ] - [ -0.0002104400000000, 0.0004000000000000, -0.0000979700000000 ] - [ 0.0008419900000000, 0.0012511500000000, -0.0006711500000000 ] - [ 0.0000346800000000, 0.0006658700000000, -0.0007624800000000 ] - [ 0.0028105000000000, -0.0735772900000000, -0.0599325900000000 ] - [ -0.0006456300000000, 0.0018770000000000, 0.0019749200000000 ] - [ -0.0018313600000000, 0.0025669800000000, -0.0020463000000000 ] - [ -0.0009315000000000, 0.0074292500000000, 0.0065197100000000 ] - [ 0.0003641900000000, 0.0007286500000000, 0.0003672300000000 ] - [ 0.0021905200000000, -0.0017577600000000, -0.0039200000000000 ] - [ -0.0007146500000000, 0.0000595700000000, 0.0002426200000000 ] - [ -0.0010377700000000, 0.0003464300000000, 0.0004899300000000 ] - [ -0.0008234300000000, 0.0001549400000000, 0.0002504300000000 ] - [ 0.0005875400000000, -0.0007367000000000, 0.0002091400000000 ] - [ 0.0000033000000000, -0.0004100000000000, 0.0002518900000000 ] - [ 0.0004076500000000, -0.0006521300000000, 0.0002204000000000 ] - [ -0.0015209100000000, -0.0017190400000000, 0.0011179000000000 ] - [ 0.0003312100000000, -0.0003003900000000, 0.0000618500000000 ] - [ 0.0000023900000000, -0.0004305900000000, 0.0005258600000000 ] - [ 0.0000916900000000, 0.0004856600000000, -0.0016567700000000 ] - [ 0.0009485600000000, 0.0004245000000000, -0.0002791300000000 ] - [ 0.0013439400000000, -0.0013642300000000, 0.0029218400000000 ] - [ -0.0012366900000000, -0.0005863300000000, 0.0023995800000000 ] - [ -0.0004497800000000, -0.0012717700000000, -0.0001381700000000 ] - [ 0.0007869200000000, -0.0006632100000000, -0.0044937100000000 ] - [ -0.0001981100000000, 0.0005287300000000, 0.0001021700000000 ] - [ -0.0002546100000000, -0.0009444800000000, -0.0004586100000000 ] - [ 0.0003818800000000, 0.0005401200000000, -0.0007433200000000 ] - [ 0.0010236700000000, 0.0000428100000000, 0.0001938600000000 ] - [ -0.0009474100000000, -0.0009377400000000, 0.0011165600000000 ] - [ 0.0000743000000000, 0.0007361400000000, 0.0002654800000000 ] - [ -0.0012731400000000, 0.0038445800000000, -0.0000484900000000 ] - [ 0.0016949000000000, -0.0035190700000000, 0.0008411100000000 ] - [ -0.0041990900000000, -0.0049702200000000, -0.0015619300000000 ] - [ -0.0177523600000000, 0.0791447700000000, 0.0979956000000000 ] - [ -0.0011228000000000, -0.0028087400000000, -0.0006322400000000 ] - [ -0.0001528600000000, -0.0028271600000000, 0.0008911000000000 ] - [ 0.0006446300000000, 0.0003696500000000, -0.0000507000000000 ] - [ 0.0006165500000000, -0.0006175900000000, 0.0005110100000000 ] - [ 0.0008312000000000, 0.0003741100000000, 0.0005389400000000 ] - [ 0.0217726300000000, -0.0060144200000000, -0.0316906400000000 ] - [ 0.0003913200000000, -0.0011393500000000, -0.0008948700000000 ] - [ -0.0012008600000000, -0.0015913900000000, 0.0028433200000000 ] - [ -0.0022295700000000, 0.0181137800000000, -0.0061118500000000 ] - [ -0.0002944700000000, -0.0007619800000000, -0.0002560600000000 ] - [ 0.0015364400000000, -0.0007686700000000, 0.0020907100000000 ] - [ 0.0004548900000000, 0.0003134400000000, -0.0000491800000000 ] - [ 0.0005487100000000, -0.0007200700000000, -0.0000745200000000 ] - [ 0.0004130900000000, -0.0004766300000000, 0.0000779900000000 ] - [ 0.0044091200000000, -0.0027421900000000, -0.0015010100000000 ] - [ 0.0008477700000000, -0.0010443500000000, 0.0000505200000000 ] - [ -0.0004962700000000, 0.0008064600000000, 0.0008746600000000 ] - [ -0.0015958400000000, -0.0014131000000000, -0.0036537900000000 ] - [ -0.0004770800000000, -0.0004122500000000, -0.0001852300000000 ] - [ 0.0000589600000000, 0.0014358200000000, 0.0014036900000000 ] - [ -0.0005041900000000, 0.0000912300000000, -0.0008479400000000 ] - [ -0.0002963600000000, -0.0004640700000000, -0.0004968100000000 ] - [ -0.0005389500000000, 0.0004035900000000, -0.0004651300000000 ] - [ 0.0001923500000000, 0.0002106200000000, 0.0001477500000000 ] - [ 0.0005924500000000, -0.0003800500000000, -0.0000002000000000 ] - [ 0.0002105500000000, 0.0000467600000000, 0.0000030000000000 ] - [ -0.0005670000000000, 0.0007887700000000, -0.0002241700000000 ] - [ -0.0003516900000000, -0.0002201100000000, -0.0002005300000000 ] - [ -0.0005247100000000, -0.0000125800000000, 0.0000610200000000 ] - [ -0.0000766600000000, 0.0006202600000000, -0.0008862800000000 ] - [ -0.0006285800000000, -0.0005779400000000, 0.0000137100000000 ] - [ -0.0007613500000000, -0.0002617300000000, -0.0002682300000000 ] - [ 0.0005254700000000, 0.0000786800000000, -0.0002354200000000 ] - [ 0.0006168600000000, -0.0007023200000000, -0.0003037100000000 ] - [ 0.0005967200000000, 0.0000912000000000, -0.0003203700000000 ] - [ 0.0007640100000000, 0.0017011400000000, -0.0021225100000000 ] - [ -0.0006041000000000, -0.0006859400000000, 0.0005088800000000 ] - [ -0.0004035600000000, -0.0003950400000000, -0.0002657900000000 ] - [ 0.0006334200000000, 0.0007226700000000, 0.0006685200000000 ] - [ -0.0002001500000000, -0.0003132400000000, 0.0004845700000000 ] - [ 0.0003072800000000, -0.0004270400000000, -0.0001141000000000 ] - [ 0.0001484300000000, 0.0007245700000000, -0.0004235800000000 ] - [ 0.0013373300000000, 0.0001623200000000, 0.0009120100000000 ] - [ -0.0007876100000000, 0.0001412800000000, -0.0008187900000000 ] - [ 0.0010099600000000, 0.0007603900000000, 0.0016705600000000 ] - [ 0.0004808800000000, -0.0005558900000000, -0.0000733500000000 ] - [ 0.0002123100000000, 0.0005501400000000, -0.0025459600000000 ]- atom: 61 displacement: [ -0.0026821762645891, 0.0000000000000000, 0.0096335834706341 ] forces: - [ -0.0119418300000000, -0.0022981900000000, 0.0103578000000000 ] - [ 0.0007386300000000, 0.0021038400000000, 0.0003908600000000 ] - [ 0.0010144100000000, -0.0026683300000000, 0.0002359000000000 ] - [ -0.0026228000000000, 0.0021409800000000, 0.0067837100000000 ] - [ 0.0006145700000000, -0.0000547500000000, 0.0005863400000000 ] - [ -0.0015777900000000, -0.0013069400000000, 0.0041282800000000 ] - [ 0.0025632500000000, 0.0020073400000000, 0.0023405200000000 ] - [ 0.0005849200000000, -0.0015300300000000, 0.0020530000000000 ] - [ -0.0001962400000000, 0.0005056100000000, 0.0015970500000000 ] - [ -0.0049509600000000, -0.0049810200000000, 0.0011983500000000 ] - [ -0.0003915000000000, -0.0003982000000000, 0.0010038000000000 ] - [ -0.0041161700000000, 0.0049877000000000, 0.0011694300000000 ] - [ 0.0017372200000000, 0.0019637500000000, -0.0079871300000000 ] - [ -0.0001341700000000, -0.0023441300000000, -0.0018351000000000 ] - [ 0.0003404700000000, 0.0008598700000000, -0.0012184000000000 ] - [ 0.0013878400000000, -0.0005965200000000, -0.0038014700000000 ] - [ 0.0003630600000000, -0.0005796400000000, -0.0014232000000000 ] - [ 0.0007436600000000, 0.0002018700000000, -0.0025899800000000 ] - [ -0.0015511900000000, 0.0001176500000000, -0.0020120400000000 ] - [ -0.0009079700000000, 0.0001239600000000, -0.0008837900000000 ] - [ -0.0009794100000000, -0.0008814700000000, -0.0009362700000000 ] - [ 0.0013481900000000, 0.0014954900000000, -0.0019776700000000 ] - [ -0.0001728600000000, -0.0000963900000000, -0.0002850000000000 ] - [ 0.0010252900000000, -0.0012053200000000, -0.0015365800000000 ] - [ -0.0016877200000000, -0.0008092400000000, 0.0010062800000000 ] - [ -0.0015499400000000, -0.0005036800000000, 0.0005343500000000 ] - [ -0.0019393900000000, -0.0005355600000000, 0.0008454000000000 ] - [ 0.0023830900000000, 0.0001410000000000, 0.0044684200000000 ] - [ 0.0002577200000000, 0.0002271000000000, 0.0016335600000000 ] - [ 0.0022813600000000, 0.0004232200000000, 0.0044397000000000 ] - [ -0.0240075700000000, 0.0621113100000000, 0.2534102500000000 ] - [ 0.0001537500000000, 0.0002697400000000, 0.0031133200000000 ] - [ -0.0006676000000000, 0.0018403500000000, 0.0033662500000000 ] - [ 0.0086240000000000, -0.0092266600000000, -0.0153723300000000 ] - [ 0.0009039500000000, -0.0002663300000000, 0.0000230800000000 ] - [ 0.0014757200000000, 0.0016605300000000, 0.0009772800000000 ] - [ -0.0013628300000000, -0.0004205400000000, -0.0017368900000000 ] - [ -0.0007822100000000, -0.0002969600000000, -0.0009882900000000 ] - [ -0.0011384300000000, -0.0001184200000000, -0.0005776100000000 ] - [ -0.0009856700000000, -0.0009235300000000, -0.0032559300000000 ] - [ 0.0001430700000000, -0.0009764100000000, -0.0016440200000000 ] - [ -0.0008647600000000, -0.0007843800000000, -0.0026193200000000 ] - [ -0.0013272100000000, 0.0004784000000000, -0.0052672200000000 ] - [ 0.0003562300000000, 0.0003148700000000, -0.0022667800000000 ] - [ -0.0004249500000000, -0.0005732700000000, -0.0016267000000000 ] - [ -0.0013552100000000, 0.0013903500000000, -0.0049562800000000 ] - [ 0.0006015200000000, 0.0001875900000000, -0.0008357500000000 ] - [ -0.0022799500000000, 0.0010000500000000, -0.0054340400000000 ] - [ 0.0013144900000000, -0.0053286200000000, 0.0039319000000000 ] - [ -0.0001212400000000, -0.0002372100000000, 0.0003402600000000 ] - [ 0.0006995200000000, 0.0045596100000000, 0.0057016000000000 ] - [ -0.0034035200000000, -0.0030605300000000, -0.0030872500000000 ] - [ -0.0008890200000000, 0.0001370300000000, -0.0011769200000000 ] - [ -0.0037743800000000, 0.0029416000000000, -0.0025722600000000 ] - [ -0.0000171000000000, 0.0000437200000000, -0.0011866600000000 ] - [ 0.0008932100000000, 0.0004349700000000, -0.0008353000000000 ] - [ 0.0004629000000000, 0.0000982400000000, -0.0015647500000000 ] - [ 0.0016364300000000, -0.0003259800000000, -0.0005301700000000 ] - [ 0.0005077800000000, -0.0016079500000000, 0.0003055200000000 ] - [ 0.0008872100000000, 0.0019162500000000, 0.0004931900000000 ] - [ 0.0434829800000000, -0.1025897800000000, -0.3622246400000000 ] - [ -0.0006131300000000, -0.0005856200000000, -0.0027046200000000 ] - [ -0.0004926500000000, 0.0006381700000000, -0.0026670100000000 ] - [ 0.0007490800000000, 0.0006088600000000, -0.0037676300000000 ] - [ 0.0005613700000000, 0.0006422400000000, -0.0015104300000000 ] - [ 0.0008339200000000, 0.0000862600000000, -0.0037413100000000 ] - [ -0.0365480900000000, 0.0376583100000000, 0.0415709700000000 ] - [ -0.0001244100000000, 0.0003534000000000, -0.0011749500000000 ] - [ 0.0001314600000000, -0.0014211300000000, -0.0021495300000000 ] - [ 0.0333802400000000, 0.0071228300000000, 0.0492536600000000 ] - [ -0.0004034200000000, 0.0013615300000000, -0.0010717600000000 ] - [ -0.0004655600000000, -0.0008747300000000, -0.0007645100000000 ] - [ 0.0021015100000000, -0.0001819300000000, 0.0013577800000000 ] - [ 0.0012151800000000, 0.0011110300000000, 0.0008669700000000 ] - [ 0.0012084100000000, -0.0010847700000000, 0.0007236600000000 ] - [ -0.0076336200000000, 0.0038349200000000, 0.0027004900000000 ] - [ 0.0004965100000000, 0.0000530700000000, -0.0000889500000000 ] - [ -0.0002171800000000, -0.0014344700000000, -0.0000441600000000 ] - [ -0.0003646500000000, 0.0036561700000000, 0.0076361000000000 ] - [ -0.0007146200000000, 0.0005190800000000, -0.0001005200000000 ] - [ -0.0017278700000000, -0.0018266800000000, 0.0002938500000000 ] - [ 0.0013374800000000, 0.0007409800000000, 0.0018837900000000 ] - [ 0.0003563800000000, 0.0003248600000000, 0.0002484700000000 ] - [ 0.0009599700000000, -0.0011399200000000, 0.0013435200000000 ] - [ 0.0002880400000000, 0.0002325200000000, 0.0018494800000000 ] - [ -0.0000465000000000, 0.0003716200000000, 0.0013638600000000 ] - [ 0.0005030700000000, -0.0000190300000000, 0.0011692400000000 ] - [ -0.0001677100000000, -0.0002934300000000, 0.0010003600000000 ] - [ -0.0006754700000000, 0.0007720100000000, 0.0005097600000000 ] - [ -0.0003228000000000, 0.0001398900000000, 0.0002837600000000 ] - [ -0.0016387800000000, -0.0011429900000000, 0.0049505800000000 ] - [ -0.0010651900000000, -0.0001295600000000, 0.0021808200000000 ] - [ -0.0007263900000000, -0.0003691200000000, 0.0014888000000000 ] - [ 0.0007035000000000, 0.0000468600000000, 0.0026239500000000 ] - [ 0.0006731100000000, 0.0001391500000000, 0.0012919100000000 ] - [ 0.0007665700000000, 0.0001479200000000, 0.0020736100000000 ] - [ -0.0007294500000000, -0.0011349300000000, 0.0029135400000000 ] - [ -0.0009950600000000, -0.0010967900000000, 0.0027989700000000 ] - [ -0.0004941000000000, 0.0000367400000000, 0.0005687800000000 ] - [ 0.0006574900000000, 0.0008408900000000, 0.0066860200000000 ] - [ 0.0002909200000000, -0.0004925500000000, 0.0015805800000000 ] - [ 0.0003715900000000, 0.0005651000000000, 0.0015367200000000 ] - [ 0.0001300300000000, 0.0005554600000000, 0.0005872700000000 ] - [ 0.0005172200000000, 0.0001896600000000, 0.0002212300000000 ] - [ 0.0006834300000000, 0.0006532900000000, 0.0002471000000000 ] - [ 0.0022845100000000, -0.0003193600000000, 0.0015697100000000 ] - [ 0.0007340200000000, 0.0002423800000000, 0.0003180700000000 ] - [ 0.0028268700000000, 0.0007437700000000, 0.0019023200000000 ]- atom: 61 displacement: [ 0.0026821762645891, 0.0000000000000000, -0.0096335834706341 ] forces: - [ 0.0132847900000000, 0.0023411000000000, -0.0115991800000000 ] - [ -0.0001361200000000, -0.0021408800000000, -0.0011656100000000 ] - [ -0.0004112100000000, 0.0026388500000000, -0.0010148200000000 ] - [ 0.0034696100000000, -0.0016321900000000, -0.0077210900000000 ] - [ 0.0002558500000000, 0.0005136200000000, -0.0015047000000000 ] - [ 0.0024175300000000, 0.0017232200000000, -0.0050699200000000 ] - [ -0.0034292000000000, -0.0015330400000000, -0.0014134800000000 ] - [ -0.0014528100000000, 0.0019808100000000, -0.0011280800000000 ] - [ -0.0006778200000000, -0.0000446900000000, -0.0006746100000000 ] - [ 0.0043573200000000, 0.0049413900000000, -0.0004152000000000 ] - [ -0.0001998200000000, 0.0003614000000000, -0.0002314500000000 ] - [ 0.0035351800000000, -0.0050112800000000, -0.0003757100000000 ] - [ -0.0011379400000000, -0.0019237300000000, 0.0072036900000000 ] - [ 0.0007268600000000, 0.0023644400000000, 0.0010653000000000 ] - [ 0.0002546500000000, -0.0008272000000000, 0.0004545600000000 ] - [ -0.0005144000000000, 0.0001325300000000, 0.0028757400000000 ] - [ 0.0005056600000000, 0.0001150300000000, 0.0005048300000000 ] - [ 0.0001263400000000, -0.0006579200000000, 0.0016741200000000 ] - [ 0.0006834100000000, -0.0005772500000000, 0.0029200200000000 ] - [ 0.0000383000000000, -0.0005869700000000, 0.0017920000000000 ] - [ 0.0001093300000000, 0.0004200500000000, 0.0018453300000000 ] - [ -0.0019572400000000, -0.0014771200000000, 0.0027538500000000 ] - [ -0.0004245500000000, 0.0001265700000000, 0.0010505300000000 ] - [ -0.0016295100000000, 0.0012482200000000, 0.0023076000000000 ] - [ 0.0001755900000000, 0.0005815400000000, -0.0005296800000000 ] - [ 0.0000491400000000, 0.0002718400000000, -0.0000535700000000 ] - [ 0.0004441500000000, 0.0003131600000000, -0.0003667200000000 ] - [ -0.0019506400000000, 0.0011285700000000, -0.0046936900000000 ] - [ 0.0001872000000000, 0.0010453200000000, -0.0018544700000000 ] - [ -0.0018453300000000, 0.0008491000000000, -0.0046702100000000 ] - [ 0.0233055300000000, -0.0547578000000000, -0.2359729100000000 ] - [ -0.0006038200000000, 0.0010053600000000, -0.0028637500000000 ] - [ 0.0002271300000000, -0.0005777500000000, -0.0031247700000000 ] - [ -0.0071581100000000, 0.0090303600000000, 0.0148558500000000 ] - [ 0.0005694700000000, 0.0000454900000000, -0.0004996500000000 ] - [ -0.0000093000000000, -0.0018671600000000, -0.0014321400000000 ] - [ -0.0001126900000000, 0.0006404200000000, 0.0022144400000000 ] - [ -0.0006914200000000, 0.0005157500000000, 0.0014650700000000 ] - [ -0.0003364100000000, 0.0003394600000000, 0.0010595900000000 ] - [ 0.0014312000000000, -0.0003522100000000, 0.0030232000000000 ] - [ 0.0003074700000000, -0.0003008500000000, 0.0014147900000000 ] - [ 0.0013121200000000, -0.0004903400000000, 0.0023914200000000 ] - [ 0.0008812100000000, -0.0017515100000000, 0.0054931500000000 ] - [ -0.0008060200000000, -0.0015906200000000, 0.0024897300000000 ] - [ -0.0000236200000000, -0.0007006400000000, 0.0018509100000000 ] - [ 0.0028414400000000, -0.0011682900000000, 0.0044813500000000 ] - [ 0.0008751900000000, 0.0000350800000000, 0.0003509500000000 ] - [ 0.0037766900000000, -0.0007729000000000, 0.0049609600000000 ] - [ -0.0022125700000000, 0.0047830200000000, -0.0039609300000000 ] - [ -0.0007669900000000, -0.0003390600000000, -0.0003626600000000 ] - [ -0.0015928300000000, -0.0051845400000000, -0.0057518600000000 ] - [ 0.0029937800000000, 0.0030610900000000, 0.0021899500000000 ] - [ 0.0004734500000000, -0.0001579700000000, 0.0002688800000000 ] - [ 0.0033652900000000, -0.0029827500000000, 0.0016744200000000 ] - [ 0.0006278600000000, -0.0000092400000000, 0.0016252100000000 ] - [ -0.0002883000000000, -0.0004037700000000, 0.0012780400000000 ] - [ 0.0001483300000000, -0.0000672300000000, 0.0020067300000000 ] - [ -0.0028247200000000, -0.0000835700000000, 0.0004758900000000 ] - [ -0.0016963100000000, 0.0011697500000000, -0.0003750700000000 ] - [ -0.0020825500000000, -0.0023080900000000, -0.0005621000000000 ] - [ -0.0451830700000000, 0.0959086400000000, 0.3444823000000000 ] - [ -0.0006592900000000, 0.0008455600000000, 0.0027094900000000 ] - [ -0.0007799900000000, -0.0003454200000000, 0.0026799200000000 ] - [ 0.0005216700000000, -0.0003313000000000, 0.0037465600000000 ] - [ 0.0007051400000000, -0.0003609200000000, 0.0014878200000000 ] - [ 0.0004339800000000, 0.0001898700000000, 0.0037237900000000 ] - [ 0.0354390000000000, -0.0369828700000000, -0.0414677900000000 ] - [ -0.0004671800000000, -0.0003236500000000, 0.0007201600000000 ] - [ -0.0007195400000000, 0.0014590600000000, 0.0016799600000000 ] - [ -0.0324759700000000, -0.0069994600000000, -0.0478966000000000 ] - [ 0.0008158100000000, -0.0013787300000000, 0.0019683700000000 ] - [ 0.0008733200000000, 0.0008557500000000, 0.0016609900000000 ] - [ -0.0012115800000000, -0.0003977900000000, -0.0013302800000000 ] - [ -0.0003274100000000, -0.0016795300000000, -0.0008385000000000 ] - [ -0.0003223600000000, 0.0005060200000000, -0.0006983400000000 ] - [ 0.0088050700000000, -0.0042331100000000, -0.0026089700000000 ] - [ 0.0007259500000000, -0.0004657600000000, 0.0001635700000000 ] - [ 0.0014454300000000, 0.0010117800000000, 0.0001136400000000 ] - [ -0.0005115000000000, -0.0030755600000000, -0.0076357700000000 ] - [ -0.0001718100000000, 0.0000599700000000, 0.0000715300000000 ] - [ 0.0008372300000000, 0.0023933100000000, -0.0003311100000000 ] - [ -0.0017514200000000, -0.0007157900000000, -0.0027864900000000 ] - [ -0.0007731800000000, -0.0002997500000000, -0.0011560300000000 ] - [ -0.0013746800000000, 0.0011579800000000, -0.0022515800000000 ] - [ 0.0003084500000000, -0.0002624000000000, -0.0013992000000000 ] - [ 0.0006394000000000, -0.0003984200000000, -0.0009125500000000 ] - [ 0.0000941800000000, -0.0000116100000000, -0.0007210900000000 ] - [ -0.0010529500000000, 0.0007055000000000, -0.0010752700000000 ] - [ -0.0005458900000000, -0.0003535100000000, -0.0005850900000000 ] - [ -0.0008981200000000, 0.0002750700000000, -0.0003617100000000 ] - [ 0.0003679800000000, 0.0008639800000000, -0.0049309600000000 ] - [ -0.0002014500000000, -0.0001456500000000, -0.0021598100000000 ] - [ -0.0005390100000000, 0.0000902900000000, -0.0014695600000000 ] - [ 0.0005660300000000, -0.0003225600000000, -0.0026360400000000 ] - [ 0.0005929000000000, -0.0004153600000000, -0.0013060800000000 ] - [ 0.0005016500000000, -0.0004263700000000, -0.0020892000000000 ] - [ 0.0001262900000000, 0.0011013400000000, -0.0033592200000000 ] - [ 0.0003962700000000, 0.0010674400000000, -0.0032451000000000 ] - [ -0.0001037300000000, -0.0000672900000000, -0.0010126400000000 ] - [ -0.0002436800000000, -0.0008225000000000, -0.0057868600000000 ] - [ 0.0001271300000000, 0.0005179200000000, -0.0006700300000000 ] - [ 0.0000467100000000, -0.0005448400000000, -0.0006265100000000 ] - [ 0.0007797800000000, 0.0000189600000000, -0.0005517200000000 ] - [ 0.0003802300000000, 0.0003920500000000, -0.0001867700000000 ] - [ 0.0002119800000000, -0.0000787200000000, -0.0002136900000000 ] - [ -0.0010740400000000, 0.0007353000000000, -0.0014856100000000 ] - [ 0.0004845400000000, 0.0001727900000000, -0.0002377400000000 ] - [ -0.0016230700000000, -0.0003336900000000, -0.0018142100000000 ]