The Cartesian coordinates and energies of global minima of Ag-Au clusters with 1:1 composition up to 108 atoms are given in the following. The number of runs over 100 runs for locating the global minima (Rsuc) was also provided in the following. 60 energy: -188.373819 eV, Rsuc: 12 Ag 0.087533 0.836507 -0.062880 Au -1.833752 -0.016757 1.909073 Au 1.387745 -1.758691 -0.051375 Au 1.011985 -0.258026 2.405127 Ag 0.334392 4.738184 0.355520 Au -2.755652 1.074685 -0.546523 Ag -1.487022 -1.468488 -0.570987 Au 0.326923 -2.094752 -2.635033 Au 3.104450 -2.301765 -2.154045 Au 1.877853 2.831657 -1.000841 Au -0.928227 3.061883 -1.508662 Ag -4.302680 -1.228416 -1.095555 Au -0.963094 0.454455 -2.684731 Ag 0.319110 -3.613025 4.274095 Ag 0.697719 -5.030294 1.853727 Ag 3.837660 -0.500774 2.913776 Ag 2.579758 -4.228251 -0.056871 Au -4.196995 2.973058 0.788756 Au -3.340232 -2.294998 1.396747 Ag 4.177332 -1.946479 0.441242 Au 4.535917 2.513236 -0.453496 Ag -0.550085 1.684444 3.813894 Au -0.532063 -2.551268 1.857773 Au -3.678102 0.673320 -3.094878 Au -0.699670 -2.408103 -5.107008 Ag 1.840736 -1.270658 4.800864 Au 1.345252 2.544617 1.804255 Au -1.457151 2.778642 1.297735 Au -3.297515 1.923094 3.122853 Au -2.379963 -3.258863 3.692251 Ag 2.023119 -2.742814 -4.731132 Ag -3.627350 -0.802235 3.842649 Au 2.260590 1.442046 4.128829 Ag 3.660362 2.167961 -3.046140 Au -2.493929 -1.832418 -3.187981 Ag 1.551930 -4.576037 -2.635306 Au 2.905463 0.577296 0.475403 Ag -0.190434 4.429593 3.121105 Ag -5.500171 1.376997 -1.104560 Ag -2.984873 -3.744922 -1.063145 Au 2.214456 -2.756275 2.383392 Au 4.075972 2.267721 2.286675 Ag -1.220860 -4.325146 -3.179768 Ag -4.642161 0.220160 1.374013 Ag -2.090670 -4.788687 1.395234 Au -0.211620 -4.013559 -0.567760 Au -0.884565 -1.113002 4.263329 Ag 3.127354 4.473041 0.897141 Ag -2.472312 4.944460 -0.121913 Ag 5.686140 0.439324 0.918488 Au 0.813451 -0.234532 -4.686380 Au 1.884035 0.211586 -2.152732 Ag -2.970395 4.595870 2.665105 Ag -1.974467 2.651156 -4.063613 Ag -1.947694 0.035459 -5.233699 Ag 0.852955 2.382379 -3.610804 Ag 2.560410 4.119881 3.673890 Au 4.583877 -0.024082 -1.609641 Au -3.631459 3.206599 -1.931962 Ag 3.580684 -0.445994 -4.203521 62 energy: -194.841309 eV, Rsuc: 13 Ag -0.010113 -0.032508 -0.144019 Au -0.352902 0.088340 2.872937 Au 0.473492 -2.425746 1.807964 Au 2.202763 -0.219446 1.640218 Au 0.183064 2.413525 1.309814 Au -2.407392 1.329117 1.360797 Au -2.134540 -1.465459 1.351048 Au -0.560473 -2.703421 -0.791310 Au 2.171634 -2.189087 -0.361631 Au 2.225596 1.643731 -0.484928 Au -1.477027 2.556621 -0.947179 Au -2.633190 -0.002386 -1.123198 Au -0.611880 -0.834071 -2.895053 Ag -0.578813 0.267416 5.684387 Ag 0.918569 -4.539162 3.609080 Ag 4.454036 0.013993 3.118399 Ag 0.761838 3.521936 -4.751904 Ag 2.670460 3.508691 -2.593777 Ag -4.238263 -3.001618 2.492700 Ag -1.389547 -5.116774 -1.702717 Ag 4.160358 -4.083030 -0.929954 Ag 4.379451 1.284781 -2.315522 Au 0.059265 4.450731 -2.221496 Ag -5.104780 -0.294383 -2.259807 Ag 4.326566 3.296426 -0.159653 Au 0.236364 -2.064011 4.505003 Ag 1.967328 0.229162 4.397637 Ag 0.231701 2.507960 4.111966 Au -2.433357 1.461738 4.075630 Ag -2.445171 -1.349326 4.198746 Au 1.392508 -4.612458 -1.291250 Au 4.543743 -1.389268 -1.496254 Au 1.706958 4.248776 -0.038731 Au -3.920481 2.280132 -2.129569 Ag -2.905150 -2.509353 -2.224938 Ag 2.541566 -4.326819 1.356312 Au 4.524898 0.573815 0.420078 Ag -0.982415 4.967414 0.348057 Au -4.840584 1.120800 0.133934 Au -2.789436 -3.866235 0.318095 Au 2.694978 -2.284953 3.386167 Ag 2.815676 2.430343 2.185289 Au -1.863504 3.674867 2.646989 Ag -4.427008 -0.202709 2.541419 Au -1.632206 -3.687071 2.945503 Ag -0.254689 -5.001041 0.922311 Ag 4.449818 -2.113769 1.231799 Ag 4.144458 -0.871867 -4.206485 Ag -3.640529 3.711708 0.342587 Au -4.490509 -1.662165 0.049167 Ag 0.050577 -3.428380 -3.430406 Au 2.759532 -2.975694 -2.995387 Au 2.106814 -0.403754 -2.374713 Au 0.455735 1.742193 -2.636911 Ag -2.869400 0.357976 -3.881483 Ag -4.510739 2.593448 2.701122 Ag -0.321183 0.902017 -5.131566 Ag 1.396226 -1.319360 -4.861815 Ag -2.680082 4.847349 -2.045139 Au 2.425216 1.309000 -4.446858 Ag 0.833401 4.741075 2.526616 Au -1.759227 2.900244 -3.718119 64 energy: -201.597465 eV, Rsuc: 10 Ag -1.127708 -0.839485 5.233827 Au -1.690692 -1.723687 2.640147 Au -2.051198 1.040484 1.921615 Ag 0.762642 -2.487214 3.845766 Au 0.365972 0.206273 3.123772 Ag -2.639685 -3.719313 0.860699 Au -3.002290 -1.018080 0.195524 Ag -3.580008 2.984470 0.564305 Au 0.152849 -3.362836 1.215631 Ag -0.196511 -0.640077 0.483620 Au 0.377046 2.178127 0.966410 Ag 2.569409 -4.160041 2.362838 Au 2.247505 -1.475835 1.694923 Au 2.775292 1.300882 2.147772 Ag 3.327125 3.979366 2.599432 Au -0.762554 -2.325616 -4.010653 Au -1.337601 1.676435 -3.684244 Ag 2.031388 -1.966800 -3.761256 Au 2.564962 0.791301 -3.250121 Ag -3.563759 -2.633803 -4.325720 Au -2.588924 -0.687886 -2.611878 Ag -3.203165 3.288145 -2.241697 Au 0.711446 -4.230809 -2.647485 Au 0.190724 -0.305988 -2.385004 Au 0.760695 2.417143 -1.831158 Ag 3.478903 -3.980316 -2.325816 Ag 4.109829 -1.215850 -1.910409 Ag 4.631428 1.520320 -1.399282 Ag 3.151578 3.456942 -2.756953 Au -3.864029 -2.966186 -1.572672 Au -4.485720 0.921588 -1.157348 Ag 4.624421 -2.236570 2.888298 Ag -2.229448 -0.365150 -5.342737 Au -1.111498 -2.671034 -1.258881 Ag -1.696942 1.357844 -0.885250 Au -1.440119 1.818415 4.470863 Ag -0.741522 -5.341177 -0.549183 Au 1.671005 -2.292005 -0.979031 Ag 2.244729 0.441857 -0.479971 Au 2.800443 3.193806 -0.007641 Ag 1.070686 2.782771 -4.552617 Au 1.948953 -4.857963 -0.228514 Au 4.650528 -0.393405 0.753538 Ag 5.179767 2.319874 1.238665 Ag -4.446652 -2.050178 2.343628 Au -4.736461 0.614292 1.585320 Ag 1.274955 5.101912 -1.410488 Au -1.114287 4.067984 -0.420259 Au -5.257520 -1.048137 -2.817336 Ag -3.902327 2.582338 3.382991 Ag -4.115765 1.210537 -3.922635 Ag -1.487403 3.765279 2.399428 Au 4.000872 -3.039336 0.251839 Ag 0.977578 1.042575 5.667861 Ag 0.530674 0.052340 -5.081214 Ag 0.949354 4.825896 1.387992 Ag 3.408565 2.115543 4.718475 Au 0.940641 2.906892 3.569817 Ag -5.723318 -1.398353 -0.133178 Ag -2.051437 -4.596283 -2.977152 Au -0.772933 4.242026 -3.068080 Au 2.797018 -0.564897 4.248750 Au -3.433965 -0.056428 3.951237 Au 5.076455 0.447081 3.270881 66 energy: -207.996769 eV, Rsuc: 9 Ag 0.086896 -0.602199 0.179314 Au 1.350944 -0.393957 2.741368 Au 1.959860 -2.571781 0.983446 Au 2.899823 0.065685 0.375580 Ag 0.903983 1.961795 1.100371 Au -1.964122 1.316810 0.895832 Au -2.720611 -1.268573 -0.016725 Au -0.843981 -2.308358 -1.913700 Au 1.956729 -1.604199 -1.713304 Au 1.325392 1.238118 -1.689015 Ag -1.526637 0.521459 -1.874057 Au -2.420249 -1.197837 -3.935317 Au 0.362110 -0.454348 -3.724732 Au 0.123218 5.447098 -0.003292 Ag 1.041897 -5.087682 1.553389 Ag 0.131775 3.976303 4.328328 Ag 1.681162 4.485389 2.024306 Ag 3.763177 -4.450269 1.728909 Au -4.145392 -1.686778 2.273703 Ag 5.640141 0.615496 0.611775 Ag -5.429462 -2.015311 -0.194655 Ag -1.212365 0.585179 -5.740928 Ag 1.520202 1.330065 -5.507804 Ag -4.307291 -0.176026 -2.074617 Ag -3.849125 3.194399 1.539604 Ag 0.435503 -2.993363 3.369397 Au 4.022416 0.256101 2.860697 Au 2.133042 2.128824 3.643801 Au -0.676321 1.502409 3.391330 Au -1.456931 -1.060002 2.513006 Au 0.996443 -3.191581 -3.787525 Au 3.105239 0.195615 -3.517347 Ag 0.377116 4.887382 -2.712267 Au -2.270454 4.031767 -2.916042 Ag -1.724747 -3.933933 -3.965107 Ag 3.827872 -3.543978 -0.928439 Ag 4.078439 1.864650 -1.451724 Au -0.706136 3.054737 -0.942629 Au -3.480798 2.420313 -1.163927 Ag -1.731221 -4.879468 -1.254966 Ag 3.220185 -2.344659 3.508704 Ag 3.695913 2.601779 1.317537 Au -1.105034 3.859137 1.792087 Ag -4.701843 0.612759 0.683973 Au -0.807718 -3.243812 0.787012 Ag 1.067224 -4.244778 -1.155994 Au 4.632342 -1.886574 1.154007 Au 2.053557 3.754768 -0.741159 Ag -2.606962 4.970269 -0.323071 Ag -2.627633 3.352809 4.059091 Au -0.569384 -2.099550 -5.658592 Ag 3.725201 -2.535794 -3.602535 Ag 2.411870 3.025133 -3.456739 Au -0.328810 2.341250 -3.705591 Ag -3.092980 1.624116 -3.911792 Ag 2.115948 -1.423522 -5.632661 Au -3.493395 -3.787826 0.573117 Au 0.566452 1.671881 5.782927 Ag -2.145824 1.113172 5.707911 Au -3.533606 -2.901507 -2.055774 Au -3.410752 0.822052 3.189484 Au 4.627359 -0.924495 -1.488873 Ag 2.537718 -0.159966 5.231713 Ag -2.936331 -1.439112 4.791614 Au -0.214279 -0.761731 4.991514 Ag -2.336753 -3.655750 3.076054 68 energy: -214.444709 eV, Rsuc: 8 Ag 0.333085 0.153789 0.005673 Au 0.446926 0.164635 2.905888 Au 0.690772 -2.312244 1.428720 Au 2.769419 -0.359013 1.345727 Au 1.524660 2.315588 1.413695 Au -1.307177 1.965584 1.525601 Ag -1.815612 -0.879138 1.571574 Au 0.552163 -2.314763 -1.446104 Au 2.647529 -0.369200 -1.563310 Au 1.394047 2.299953 -1.495654 Au -1.433925 1.964116 -1.348445 Ag -1.962810 -0.882732 -1.343203 Au 0.188514 0.130025 -2.890492 Ag -3.727167 -4.325876 1.551613 Ag 1.010460 -4.664390 2.791219 Ag 5.168038 -0.742998 2.616836 Ag 2.749181 4.394084 2.661114 Ag -2.894200 3.661683 2.985425 Ag -3.964905 -1.916795 3.035935 Ag 0.702378 -4.678275 -2.827801 Ag 4.942167 -0.824114 -2.999637 Ag 4.979661 3.844000 -1.616772 Ag -3.150635 3.660517 -2.637521 Au -4.226507 -1.904145 -2.603006 Ag 0.022846 0.166873 -5.675421 Au 0.768157 -2.230833 4.176648 Au 2.836375 -0.317000 4.112094 Ag 1.678953 2.285617 4.271205 Au -1.180926 1.852926 4.269728 Ag -1.727257 -0.908506 4.433285 Ag 2.823242 -2.777415 -2.987674 Au 3.701088 1.767480 -2.996797 Ag -0.318658 4.069200 -2.850488 Au -3.695029 0.906346 -2.671364 Au -1.746311 -3.311211 -2.766132 Ag 3.028245 -2.814714 -0.118303 Au 3.814604 1.793041 -0.139790 Ag -0.199319 4.133614 0.035610 Au -3.565979 0.922211 0.197351 Au -1.588134 -3.325654 0.105035 Ag 3.130248 -2.749647 2.773131 Au 3.942683 1.790407 2.676564 Ag -0.083702 4.051924 2.912479 Au -3.427965 0.906109 3.018585 Au -1.448974 -3.312244 2.922752 Au 0.825158 -4.651141 -0.023170 Au 5.023853 -0.764088 -0.203611 Au 2.646614 4.319985 -0.119500 Au -3.025170 3.625742 0.165392 Au -4.092194 -1.909129 0.237821 Au 0.352941 -2.243713 -4.190218 Ag 2.495670 -0.339873 -4.420111 Au 1.252028 2.230579 -4.256627 Au -1.520100 1.883870 -4.099557 Ag -2.148360 -0.900003 -4.224216 Ag -5.302344 2.597822 -1.141681 Ag -6.261838 -2.882496 -1.029189 Au -3.825421 -4.197361 -1.242924 Ag -1.462576 -5.683987 -1.315582 Ag 2.534849 4.340472 -2.925430 Ag -5.686773 -0.132702 1.642409 Ag 5.052429 3.892243 1.201005 Ag -5.141706 2.642564 1.679731 Au 6.001679 1.281094 -1.642568 Ag 6.266318 1.358347 1.104424 Ag -1.249071 -5.690627 1.503555 Ag 0.576420 0.112299 5.691311 Au -5.692654 -0.168712 -1.156832 70 energy: -221.068408 eV, Rsuc: 12 Ag -0.069355 -0.274615 0.191572 Au -0.965454 -1.151980 2.755930 Ag -0.429158 -3.811948 -4.878156 Au 1.814430 -1.475018 1.963416 Ag 1.962039 1.364712 1.319241 Au -0.842278 1.681437 2.148967 Au -2.849549 0.024643 0.986246 Au 1.010336 -2.873366 -0.383432 Au 2.729189 -0.588852 -0.605608 Au 1.249507 1.718705 -1.458025 Au -2.206017 -0.604419 -1.713429 Ag -4.886171 -0.312891 -0.894559 Au -1.103618 -3.142655 -2.280250 Ag 3.048273 2.089509 4.961373 Ag -1.755190 -1.999212 5.256879 Ag 3.613533 -2.564905 3.733059 Ag 0.346244 2.356300 5.775058 Ag 2.868961 -0.635605 5.648461 Au -0.692678 -5.039850 -0.244105 Au -2.257718 3.913800 1.273601 Au 2.403780 5.063473 1.598434 Au 3.188119 3.322420 -0.282637 Au -2.927156 4.152137 -1.426419 Ag -3.142988 -3.443973 -4.139141 Au -0.889475 1.370576 -3.275986 Ag -2.624127 -3.413362 2.913476 Au 0.916762 -2.240168 4.470999 Ag 2.013224 -5.391407 -0.970921 Au -0.282102 3.943772 -2.237129 Au -1.752775 -2.548003 0.396223 Au 3.644406 -3.095496 -1.136439 Ag 3.947203 1.368889 -2.195791 Au -1.573524 1.982638 -0.618304 Au -0.187217 0.678542 -5.781299 Au -3.802777 -2.856338 -1.496575 Ag 2.877698 -4.017493 1.387051 Ag 3.362760 -1.244406 -3.267689 Au 0.434652 3.607928 0.488479 Ag -3.527227 1.960948 2.886458 Ag 0.120258 -3.756892 2.187016 Ag 1.701993 5.547555 -1.033756 Au 3.780546 0.148696 3.097613 Ag -0.221772 5.524890 2.371701 Ag -3.679633 -0.840049 3.474927 Ag -1.497120 3.588324 4.014542 Ag -3.381683 -4.767031 0.521371 Ag 1.250343 -1.558599 -5.144005 Au -1.653729 0.769080 4.638338 Ag -4.283832 2.302503 0.144849 Ag -2.713459 -5.393474 -2.142963 Au 1.654766 -3.494071 -3.026557 Ag 0.616618 -0.909178 -2.492282 Ag 0.340117 3.246710 -4.900702 Au -3.593185 1.669157 -2.513014 Ag -4.187801 -0.897136 -3.591338 Au 0.186818 -0.362228 6.251534 Ag -2.362214 3.623269 -4.066461 Ag 3.943800 2.982500 2.469637 Au -0.034378 -5.571759 -2.787107 Ag 2.427539 3.643570 -3.016165 Au 1.071414 0.493694 3.852664 Ag -2.870999 1.053669 -5.175196 Au 1.205738 3.301162 3.259456 Ag -1.047978 5.838225 -0.334848 Au 4.444495 -1.714858 1.184995 Ag 4.710997 1.033468 0.568084 Au -4.357486 -2.220611 1.092589 Ag 5.398781 -0.977928 -1.304874 Au -1.482209 -1.232417 -4.384858 Au 1.848694 1.055296 -4.084220 72 energy: -227.629087 eV, Rsuc: 15 Ag 0.244762 0.354190 0.127398 Au -1.012255 1.438889 3.667088 Au -0.449156 -1.079253 2.550838 Au 2.123403 -1.487588 1.364298 Au 1.540210 1.052758 2.539957 Au -0.328264 2.897598 1.310165 Au -2.763282 -2.004920 1.184795 Ag -0.200005 -2.441543 0.018368 Au 1.985421 -1.309069 -1.489187 Au 1.147358 2.758351 -1.138095 Au -1.657645 2.185536 -1.123307 Au -2.122503 -0.634869 -1.242931 Ag 0.063122 0.557088 -2.695872 Au 0.841718 -0.317899 4.870015 Au -0.904950 -3.829600 2.375663 Au 4.770474 -0.854420 1.276027 Au 1.774942 -1.078564 -4.282964 Ag -0.899066 5.329335 2.500679 Ag -5.251589 -1.560996 2.282896 Au 1.479302 -4.054705 -1.581165 Ag -0.057160 0.737804 -5.465077 Ag 2.052221 5.050886 -2.395523 Ag 2.689115 1.321832 -5.464484 Ag -4.376494 -1.610462 -2.545646 Ag -1.810899 2.357559 -3.944103 Ag -1.170795 -2.421113 4.833934 Au 3.317550 -0.717078 3.687182 Ag -2.900960 -6.065317 -1.403221 Au 0.906017 3.501945 3.694916 Au -3.000485 -0.628003 3.641403 Ag 1.262731 -3.852471 -4.354474 Ag 5.538688 1.671990 -2.806147 Au -0.704628 4.430736 -2.318464 Au -3.849533 1.139356 -2.384749 Ag -0.524882 -2.006635 -5.560823 Ag 1.661035 -4.272424 1.243965 Au 3.014756 0.913404 0.093092 Ag 3.991875 -3.157174 2.585149 Au -4.590937 -0.236337 -0.080244 Au -2.517024 -3.392110 -1.323809 Ag 1.418182 -2.840624 3.740142 Ag 5.700115 1.467876 0.001983 Ag 2.467672 3.461490 1.290240 Ag -2.320530 0.781982 1.259341 Ag -3.442421 -3.408585 3.453937 Au -0.642953 -5.186044 -0.092607 Ag 3.820698 -3.067508 -0.246997 Au 3.859544 3.222922 -1.205515 Au -2.153123 4.567298 0.084670 Ag -4.983824 -3.033486 -0.121061 Au -0.349994 -2.232563 -2.819825 Ag 4.492276 -0.506116 -4.268701 Au 0.986007 2.934074 -3.922086 Ag -3.454896 3.962660 -2.307484 Au -2.233270 -0.458530 -3.992563 Ag 0.203437 2.175807 6.047356 Ag 2.745738 1.747195 4.904408 Au -3.064954 -4.728886 1.017909 Au -2.850871 3.295919 2.444069 Au -0.775346 -4.944875 -2.782002 Ag -4.209121 2.583605 0.035029 Ag 0.558663 5.241538 0.038870 Ag 4.304893 1.607335 2.502599 Au -1.543338 3.862495 4.725970 Au 2.832716 1.075972 -2.713118 Ag 3.593733 -2.870926 -3.072826 Ag -4.810653 1.186012 2.422067 Ag -1.686116 0.077210 5.983947 Au 4.673999 -0.679887 -1.489597 Ag -2.593730 -3.258712 -4.087298 Au 3.639633 3.373611 -3.873983 Ag -3.494354 1.905035 4.795581 74 energy: -234.189972 eV, Rsuc: 13 Au 0.128267 -2.930668 0.647465 Au -1.024678 -3.706082 -3.037960 Au -1.188055 -2.095951 4.265733 Ag -3.037736 0.060077 -5.358643 Au -1.432411 3.455283 3.040404 Au -0.655152 2.543698 5.434216 Ag 0.881189 -3.720345 3.215222 Au -3.817571 -3.023675 0.599846 Ag -2.003387 0.916447 -1.721237 Au -1.894635 -1.942271 -1.100941 Ag -2.189721 4.367258 0.443002 Au 3.129885 2.407492 -2.815368 Au 3.143187 0.525980 2.306451 Au -3.998181 0.363967 2.755512 Ag 5.584573 -0.729690 2.638638 Au 3.338820 -3.204057 -1.592071 Au 0.781793 -0.988182 2.635810 Au -0.129205 2.776806 -0.591413 Au 1.406487 1.003427 4.587396 Ag 0.755808 0.847151 -2.565855 Ag 0.974141 -4.731169 -1.306258 Au -1.926734 -1.295026 1.702306 Ag 5.448978 2.048169 2.059965 Au -1.138544 -0.978893 -3.638965 Au -3.915862 -0.270722 -0.005015 Ag 0.000508 -0.105799 0.034819 Au 2.211637 4.152669 -0.876193 Au 0.864841 -2.008638 -1.931119 Au 2.516969 -1.431843 0.368273 Ag 1.693368 -3.779555 -3.873862 Au 5.417123 1.057106 -2.382692 Ag -1.829504 -4.050573 2.328401 Ag 0.651315 1.876930 2.005238 Ag 2.402248 1.422216 -0.266544 Ag 1.284877 3.814647 3.960298 Ag -3.771731 -3.631810 -2.189315 Au -2.091582 1.597939 1.093664 Au -4.032573 2.552382 -0.666370 Au 3.656757 2.435749 4.117741 Au -0.353113 0.021724 -6.001906 Au 3.022947 3.376372 1.692806 Ag -3.305192 2.262071 4.720054 Au -2.032218 3.665915 -2.321917 Ag 1.517116 1.821754 -5.095666 Ag -4.118449 3.126706 2.142048 Ag 4.974381 -2.638816 0.669509 Ag -5.795691 -1.957193 -1.117849 Ag 2.607595 -4.158574 0.975240 Ag -0.200028 5.496110 -1.286194 Ag -0.580992 -0.128158 6.190070 Ag -5.955598 1.325241 0.955957 Ag 3.890610 -0.240886 4.850926 Ag 5.696989 -1.667267 -1.892427 Au -5.713180 0.748819 -1.734188 Ag 4.065038 -2.292146 -4.116939 Ag 4.740795 2.972398 -0.527691 Au 3.244026 -2.200400 2.925426 Au -1.223017 1.904519 -4.286719 Au 1.619453 -1.021776 -4.500464 Ag 3.987464 0.494685 -4.674239 Ag -3.953426 1.963720 -3.463066 Ag -5.831570 -1.435945 1.679628 Au -1.318768 0.651034 3.641158 Ag -0.297493 -2.729761 -5.594246 Au 4.888407 0.127305 0.083266 Ag -2.993095 -2.714249 -4.730388 Au -3.802120 -2.347986 3.303377 Au 0.635103 3.604576 -3.100842 Ag -3.250376 -0.531053 5.292155 Ag 1.513468 -1.760523 5.169090 Ag -1.758970 -4.657265 -0.474499 Au 3.225375 -0.483753 -2.202051 Au -3.882898 -0.878443 -2.841150 Ag 0.541919 4.680801 1.351152 76 energy: -240.710518 eV, Rsuc: 16 Ag 0.024950 0.020059 0.116516 Au 1.241528 -1.525595 2.241164 Au -1.105726 -2.552032 0.952283 Au 3.647408 -1.379090 0.744721 Ag 2.338201 1.034185 1.370852 Au -0.219792 2.355888 1.766614 Ag -2.786123 -0.372249 0.109061 Au -1.168158 -1.795144 -1.798141 Au 2.503386 0.094640 -1.375889 Au 1.138959 2.578893 -0.728539 Au -1.681633 2.201793 -0.729489 Au -2.842887 0.391711 -2.594764 Ag -0.014973 0.774087 -2.607177 Au -1.563299 2.067924 4.243015 Ag -2.225217 -4.992041 1.722129 Au 0.107524 -3.916900 2.961034 Au 3.410587 3.475092 0.500923 Au -1.901408 4.375727 0.942871 Ag -2.674696 -0.454133 5.058245 Ag 2.640006 -4.836612 -1.151873 Ag 4.865050 0.170528 -2.800113 Ag -5.736401 1.504969 1.781854 Ag -3.357319 4.218163 -1.546024 Ag -2.314297 -3.504200 -3.677162 Au -2.240054 -4.174415 -0.949912 Ag 0.796969 3.024578 5.454574 Au 3.551786 -0.469683 3.456009 Au 2.098430 3.312421 3.002411 Ag -3.269644 4.105125 3.399012 Ag -1.347933 -0.232510 2.603737 Au 3.771264 -2.345114 -1.991243 Au 3.509789 2.543419 -2.110239 Ag -0.549854 4.651766 -1.544028 Au -4.141151 -0.634085 2.591736 Au 0.141244 -4.132700 -2.432515 Ag 1.338200 -2.436737 -0.508544 Au 4.755200 1.124345 -0.112101 Ag 2.185531 -0.635529 5.865702 Au -4.464817 1.756694 -0.715870 Au -3.924969 -2.142988 -1.778002 Au 2.525273 -3.910557 1.581710 Ag 5.897743 -0.351903 1.965117 Ag 0.922285 4.822310 0.941141 Ag -4.471339 2.436391 -3.453441 Au -3.822252 -2.854742 0.908631 Ag 0.204978 -4.959950 0.297094 Ag 6.011444 -1.343470 -0.681809 Ag 4.647802 2.089453 2.592665 Ag -5.548428 -0.794384 0.148973 Ag 2.320207 4.973023 -1.534955 Ag 0.150188 -3.331533 -5.144653 Au 1.298943 -1.678153 -3.233159 Ag 1.110244 3.284461 -3.480262 Au -1.715548 2.870440 -3.445660 Au -1.200732 -1.012038 -4.475425 Ag 4.831514 -2.870737 2.751032 Au 4.783592 -3.711077 0.112347 Ag 3.632921 -1.572510 -4.697603 Au -0.099230 -1.726978 4.641661 Au 1.190243 -0.823956 -5.833839 Ag -3.956597 -1.293632 -4.489116 Ag -2.456229 -2.762427 3.422346 Au -4.218833 1.582344 4.094662 Ag 2.417611 -2.981361 4.267541 Ag -5.570409 -0.020193 -2.542721 Au 0.959468 0.792665 3.832877 Au -2.759701 1.126741 -5.236467 Au -0.085305 1.491914 -5.298099 Ag -0.350459 0.546200 6.244633 Ag -1.227745 -0.277493 -7.073293 Ag -4.654279 3.986871 0.930392 Au -3.000940 1.922808 1.732840 Au 2.409496 0.849477 -4.069491 Ag -0.467728 4.535895 3.414268 Ag 2.550670 -4.055245 -3.835362 Au 3.205468 1.771101 4.912588 78 energy: -247.036203 eV, Rsuc: 9 Au -2.956490 -3.170869 4.468169 Ag 0.795094 -1.518003 1.185715 Au -3.551543 -3.607656 0.520302 Ag -5.552761 -0.667988 -2.726815 Ag 3.842672 2.237166 -0.162368 Ag 1.392765 -1.875226 -1.585978 Ag -1.656263 -5.486077 -0.199249 Au -3.518488 -2.459466 -1.968184 Au 1.178437 4.412365 3.336480 Au -0.979710 -0.428756 -5.613270 Au -2.063044 2.251357 3.919138 Ag -5.597326 -1.826675 -0.144908 Au -1.705457 -2.366599 2.229470 Au -0.658146 3.226562 1.640032 Au 2.131940 -2.964219 3.171153 Au -2.993273 0.309888 -2.304671 Au 4.986839 -2.470340 -0.697673 Au 3.166153 2.588146 2.639046 Ag -4.589063 3.666208 -0.725978 Au -0.335343 -3.764625 4.185342 Au -0.519552 1.227709 -3.406546 Ag 1.871137 4.158100 0.613623 Au -1.985248 4.672803 -0.301711 Au 2.724694 -3.418443 0.392836 Ag -1.601993 -4.371183 -2.793248 Ag 5.105222 0.672451 1.860406 Au -1.070253 -1.621375 -3.119060 Ag 1.342651 1.350677 0.883548 Ag 5.690939 0.189312 -0.939324 Ag -2.460560 3.192169 -2.636663 Ag -0.699808 0.758338 5.902449 Ag 3.852130 0.177297 -5.171393 Ag -0.583021 0.042226 -0.830542 Au -5.059819 0.916709 -0.476413 Au -2.551115 1.970423 -0.054650 Au 1.949436 2.068630 -4.417694 Au 1.949345 0.950871 -1.886163 Ag 4.019381 -1.642500 4.801933 Au 0.702429 1.730368 3.671706 Au 2.345173 3.623989 -2.152135 Au 4.368115 1.081756 4.508249 Ag 3.267059 -3.836940 -2.358208 Au -1.138259 -2.796927 -0.517090 Au 2.057794 0.208988 5.562194 Ag -1.195647 0.442131 1.959303 Ag 4.579986 -2.140260 2.044638 Au 3.281569 -0.580794 0.105468 Ag 1.480046 0.409228 -6.679141 Au -0.059299 2.860270 -1.117242 Ag 3.290745 -2.586185 -4.901044 Ag -2.293173 -5.037419 2.557807 Au -3.076708 -0.861761 0.262393 Ag -0.222361 5.951128 1.409063 Au -4.954066 2.005484 -2.900444 Au 3.866648 -0.994338 -2.653163 Ag 2.557760 2.969877 5.345109 Ag 0.408115 5.548776 -1.366532 Ag -3.454938 -1.333975 -4.549565 Au 0.914028 -2.256571 -6.250127 Ag -4.448251 -1.848087 2.527015 Ag -4.002095 0.986175 2.200886 Ag 0.069359 3.989638 -3.703791 Ag 1.558285 -2.531682 5.859515 Ag -1.480286 -3.193990 -5.381329 Au -1.470496 4.864388 3.609566 Ag 4.354961 1.796257 -2.932548 Ag -1.212930 -2.010173 6.190172 Au 1.420560 -0.675776 -4.133055 Ag -2.963922 1.445529 -4.844256 Ag -3.407509 3.783777 1.933479 Au 2.655644 -0.207397 2.878428 Ag -0.440840 2.294444 -5.916999 Au 0.175987 -1.078532 3.958972 Ag 0.297634 -4.341964 1.496198 Au 0.783010 -4.578032 -1.282771 Au 0.861867 -3.495922 -3.846183 Au -2.575667 -0.517123 4.210328 Ag -0.210887 3.532238 5.607994 80 energy: -253.407745 eV, Rsuc: 8 Au -0.292102 -3.165177 -1.122757 Au -0.655540 -3.845695 -3.722340 Ag -2.691808 -4.110837 2.988419 Ag 4.007842 -2.567492 -3.104327 Au -3.331527 2.220615 3.115136 Ag 3.864406 -0.971748 -5.487885 Au 1.406958 -2.653738 1.001174 Au -2.677948 -4.433421 -1.875319 Au -1.461052 2.799017 -0.305729 Au -2.679059 -1.744459 -1.177155 Au -1.898926 4.361316 1.934789 Ag 2.781374 4.883124 0.562364 Au 1.262898 2.527834 0.372234 Au -4.092918 -1.629330 2.390085 Au 3.969027 2.434873 1.092899 Au 4.055956 -2.353182 1.778788 Ag -1.426343 -2.204269 1.421871 Ag 0.074800 5.141597 0.020860 Ag 2.589365 -0.039484 0.931272 Au 2.041034 0.262641 -3.864189 Ag 1.825710 -4.397911 -2.590737 Au -3.843345 -3.575327 0.505407 Ag 3.454256 4.254420 3.191782 Au -2.557741 0.880106 -2.024673 Au -5.100733 -1.164333 -0.082511 Ag -2.857311 0.442469 0.810426 Au 0.773255 4.237126 2.537093 Ag -0.206334 -0.125371 -0.123649 Ag 1.913520 -1.427633 -1.607320 Au 1.524524 -2.344016 -4.419198 Ag -0.700733 1.812902 2.234663 Au -1.533302 -4.991805 0.497626 Au 2.061809 1.855083 3.057807 Au 2.982085 1.361704 -1.417348 Ag -0.857084 4.449911 -2.521476 Au 4.572180 -1.183605 -0.711069 Ag -5.148209 -3.231333 -1.923187 Au -3.471150 3.460815 -2.063969 Ag 5.352769 0.074957 1.704087 Ag -5.174691 1.438069 -1.062706 Ag 1.488010 3.620099 5.126488 Ag 3.031869 -4.894414 1.994969 Ag -0.469241 -6.002404 -1.967299 Ag -1.237324 3.610941 4.466759 Ag -2.691341 5.447082 -0.431863 Au -4.696170 -0.670859 -2.782846 Ag 4.735602 1.864615 3.761869 Au 1.187844 -5.197465 0.027796 Ag 0.185972 1.653435 -2.292050 Ag -3.379976 -2.233048 5.012107 Ag 3.581936 2.613989 -3.798765 Ag 0.882374 3.203407 -4.489964 Ag 0.169084 -4.639229 2.605360 Au -4.601347 0.164090 4.318539 Au 4.669650 0.112517 -3.089163 Au -1.909900 2.520326 -4.140013 Ag -0.976449 -1.926816 -5.736359 Ag 5.724088 1.305246 -0.814742 Au 3.450665 -3.648919 -0.510502 Ag 4.484855 3.729947 -1.337401 Ag -0.610342 -1.027444 -3.042391 Ag -4.636781 1.839273 -3.909980 Ag -2.651969 1.511861 5.709953 Au 1.401858 -0.872763 -6.592846 Ag -3.114247 -2.628095 -3.917581 Ag -5.431455 0.908633 1.795373 Au -2.742504 -0.001140 -4.653047 Ag 0.618356 -0.629908 2.800437 Au 1.322241 -1.125710 5.485748 Au 1.830308 3.888727 -1.920628 Au -0.201136 0.776283 -5.293143 Au -0.686273 -2.600769 4.265260 Ag -1.280414 -0.845348 6.301536 Au 3.365350 -0.534554 3.677797 Au 2.074521 -2.932675 3.684682 Au -3.966880 3.172143 0.672599 Ag 2.450209 1.568912 -6.207575 Au -2.040847 -0.254285 3.619594 Ag 2.757961 1.214663 5.718556 Au 0.055927 1.201242 4.941499 82 energy: -259.957982 eV, Rsuc: 11 Au -2.886451 -2.617130 -0.304874 Au -3.986412 -1.467309 -2.624383 Ag -5.179269 1.004427 2.080386 Ag -0.574459 -5.907285 2.022361 Au 1.954733 3.453868 -2.871938 Au 0.931093 -3.573331 -3.969988 Ag -0.103674 5.123146 3.828903 Ag 4.087752 4.330807 -1.244220 Au 3.917048 4.064867 1.516562 Ag 2.229367 -1.501868 -5.342191 Au -5.533791 -2.139530 -0.563872 Ag 2.389209 -5.560428 -2.609999 Ag -4.384880 3.992973 -2.522289 Ag -6.659143 0.346238 -0.281571 Au -1.869056 -5.244367 -0.352504 Ag -1.566117 -0.508130 -1.678855 Au -3.972361 0.025221 -0.247632 Ag 3.712386 -3.448135 -3.954948 Au -2.976013 -4.249306 1.965800 Au 3.667322 -4.872506 -0.201620 Ag -4.230000 -1.722748 1.992751 Ag 4.433239 1.960930 -2.805227 Au -2.731757 2.047902 1.288368 Ag -2.840733 0.447614 3.670575 Au -3.004564 4.485183 -0.064139 Au -0.530600 3.980332 -1.430829 Au 3.687836 -0.854479 -2.955150 Au -2.658538 2.128136 -1.569397 Ag 5.112566 -2.856634 -1.522268 Au 0.931123 -5.126343 -0.293941 Au -1.794854 -2.242491 3.536180 Au -2.404378 5.576606 2.339970 Ag 5.754894 -0.152847 1.439747 Ag 1.605787 5.667476 1.526269 Ag 3.508651 -3.702008 3.650158 Ag 2.017367 -1.818305 5.134169 Au 1.786047 3.255590 2.960923 Ag -2.645511 0.709731 -4.010239 Ag -5.085333 1.114165 -2.562665 Au -0.344630 1.412380 2.789164 Ag -0.483462 -2.837090 5.844934 Au 3.530503 -1.058576 2.822013 Ag 0.789050 -1.132297 -0.143582 Au -0.505377 -3.162110 -1.681593 Ag -0.286751 1.500860 -0.101841 Au -0.563769 -3.272697 1.205967 Ag -1.670951 -0.609335 1.282315 Au 2.328252 -2.986388 -1.618755 Au 2.209155 1.001465 -1.507265 Ag 2.098316 0.908029 1.401364 Au 2.261394 -3.080482 1.278125 Au 1.853964 3.362388 -0.007550 Au -0.555157 3.866045 1.429146 Au 3.635679 -0.973745 -0.074870 Au 0.724481 -1.235726 2.768038 Au 0.887008 -1.006362 -3.022789 Ag 5.036132 -2.950496 1.335427 Au 1.993870 0.809683 4.261587 Ag -2.993343 -4.095045 -2.644254 Au -0.165784 1.622465 -2.968871 Ag 1.575037 5.805576 -1.370065 Ag 2.271275 -5.711268 2.077959 Au 4.381412 1.849103 0.042733 Ag 4.279572 1.739811 2.939791 Ag 0.073863 2.599812 5.201076 Ag -1.529435 -2.063557 -4.065629 Ag -4.602716 -4.717721 -0.256105 Au -5.055379 2.612789 -0.194466 Ag -0.850110 6.307477 0.123992 Au 2.252888 1.091434 -4.320373 Ag 5.840910 -0.055941 -1.396733 Ag 0.427731 3.001879 -5.266382 Au -1.950641 3.516653 -3.841191 Ag -0.466630 -5.658638 -2.736741 Au -0.439461 -0.227460 5.001700 Ag -4.558379 3.854159 2.265332 Ag -2.256257 5.890037 -2.385540 Au -2.190374 3.268497 3.679090 Au 0.100756 5.244788 -3.699246 Ag -0.163705 0.141430 -5.332837 Ag -1.745500 -4.850200 4.337219 Au 0.718037 -3.871658 3.581324 84 energy: -266.505962 eV, Rsuc: 6 Ag 0.476147 -0.054445 1.078965 Ag -0.174115 1.091681 3.570115 Au -0.649970 -1.689750 3.214826 Au 2.071981 -0.788193 3.275330 Au 2.500918 1.979792 3.637662 Au -1.785393 2.969867 2.179634 Au -2.338930 0.211930 1.855743 Ag -1.409920 -2.164113 0.536349 Au 2.371861 -1.158263 -0.776811 Au 0.951104 2.764801 1.421024 Ag -1.178291 1.804504 -0.297823 Au -3.093461 -0.267470 -0.836455 Ag -0.318896 -0.573458 -1.597779 Ag -0.906336 -0.213928 -7.946331 Au 0.225840 -4.251323 3.423576 Ag 3.636693 -1.392832 5.446063 Au 5.059093 2.824951 3.673021 Au -1.393356 -5.246151 -1.711925 Ag -4.963458 0.530587 2.573364 Au -0.558352 -4.840333 0.834287 Ag 4.993226 -0.240867 -0.697111 Ag 1.389960 5.429979 1.843230 Au -2.749605 3.649036 -1.623798 Ag 0.599092 3.379646 -5.148944 Au -1.148418 -1.097540 -4.228765 Ag -1.583810 -3.296984 5.287154 Au 1.480868 0.373286 5.738781 Ag -0.744133 2.249805 6.052643 Au -2.283703 3.989208 4.609030 Au -2.863858 1.391435 4.311521 Au 0.501209 -3.280162 -1.312162 Ag 4.222459 2.478221 -1.012962 Au -0.709670 4.563204 0.080283 Au 3.058728 -3.798149 -0.484555 Au -2.211155 -2.670706 -2.144360 Au 1.291842 -2.762696 1.362141 Au 3.163506 0.850596 1.124560 Ag -1.339051 5.657014 2.597259 Au -3.905606 2.092004 0.464911 Au -4.116446 -1.858141 1.276705 Au 0.986169 -2.296332 5.302734 Au 4.656488 0.184027 3.346905 Au 0.329969 3.863265 3.938676 Ag -4.409555 3.282884 2.974438 Ag -3.330228 -1.375418 3.963836 Ag -3.974314 -4.701851 -2.625312 Ag 3.994522 -1.872057 1.447132 Ag 3.029392 4.675366 4.027829 Ag -3.382257 4.805334 0.794421 Ag -5.706983 -0.011001 -0.118661 Ag -0.368496 -3.853127 -3.966206 Au 1.541604 -1.684180 -3.442425 Au 1.584668 1.578137 -1.071552 Au -2.008771 1.307285 -2.984101 Ag -3.928898 -0.828008 -3.488844 Ag 4.175025 -2.252080 -2.570264 Ag -3.873767 1.553750 -5.014535 Ag -4.638196 1.684980 -2.204235 Ag 5.763623 1.715491 1.284917 Ag 2.788503 1.528572 -5.458658 Au -0.112509 3.435781 -2.412930 Au 0.728673 1.040550 -3.687123 Ag -1.200494 -0.521440 5.709818 Ag 4.115585 1.361041 5.816051 Au -4.788953 -2.393828 -1.277849 Ag -2.111681 3.672382 -4.351913 Au 0.966736 -0.534733 -5.970590 Ag 2.349050 -4.325138 -3.148271 Ag 2.082391 -5.371646 1.616231 Ag 2.885232 -3.450909 3.591688 Au -2.926979 -0.754055 -6.203418 Au 2.538724 3.081803 -3.180324 Au 3.370248 0.450189 -2.893828 Ag 1.915480 3.101169 6.102481 Ag 3.596196 -1.154210 -5.160719 Ag -3.005912 -3.176991 -4.828206 Au -1.198694 1.306375 -5.681416 Ag 1.721651 -3.190211 -5.753184 Au -3.228895 -4.214781 -0.013576 Ag 2.005449 4.345127 -0.719527 Ag -2.478561 -3.796860 2.646278 Au 3.593510 3.559783 1.536432 Au -0.859824 -2.512570 -6.484249 Ag 1.246485 -5.897908 -1.036351 86 energy: -272.878013 eV, Rsuc: 8 Au -2.817788 -1.819398 -0.851620 Ag -2.436967 3.900428 -3.664521 Ag -4.787785 0.321541 3.677524 Ag -3.209962 -4.865912 2.964918 Ag -0.580772 0.752603 -6.894221 Au 1.359455 -3.666265 -2.850638 Au -1.241784 3.699712 3.767884 Ag 2.220246 3.854357 -1.995753 Au 2.169077 -4.567713 -0.334416 Ag 1.356692 -4.908145 4.554134 Au 3.317454 0.200344 -0.485001 Au 3.834270 1.891632 3.018277 Ag -3.889040 1.786632 -2.368038 Au -4.355128 -1.282902 1.431300 Au -1.126956 -2.279428 -3.113012 Au -3.579399 -0.887178 -3.376294 Au -3.071873 0.831644 0.208081 Ag -1.983994 -1.380426 -5.632769 Ag -3.576773 -2.240075 3.970010 Ag -0.056529 -5.814872 -1.627700 Au -4.173763 3.325432 -0.005941 Ag 1.212809 4.642390 -4.586391 Au -3.460170 2.473905 2.484447 Ag -5.614266 1.251856 1.162645 Au 0.519237 -4.054370 2.011216 Au -0.313701 5.073593 -2.270599 Au 2.447497 1.141931 -3.092402 Au -0.005053 2.521600 -3.335888 Au 2.703143 -1.528627 -4.075218 Ag -4.139344 -3.929220 0.437666 Au -1.086606 -3.589225 4.261236 Au -2.114414 4.612851 1.251753 Ag 5.441807 1.421249 0.829765 Au 0.528801 4.243592 0.211506 Au 2.721549 -2.838240 3.276593 Ag 2.599367 -0.262323 4.361214 Au 1.389444 3.308650 2.746702 Au 3.527880 -2.476672 -1.561635 Ag 4.628062 2.293931 -1.777517 Au 0.008794 1.164912 4.067815 Au 3.078073 2.867323 0.555004 Au 4.133365 -0.738707 2.021202 Ag -0.583706 -0.589176 0.497383 Ag -1.413188 0.367331 -2.081728 Au -1.676289 3.023472 -1.071724 Au -1.974962 -2.726173 1.748575 Au -2.232737 -0.074689 2.777531 Ag -0.300088 -3.211596 -0.567684 Au 0.249100 -0.108251 -4.393085 Ag 1.676111 0.654247 1.788848 Au 1.985422 -1.987190 0.751977 Ag 0.865077 1.639094 -0.781823 Ag -0.852593 2.082891 1.494983 Ag 1.111058 -1.037168 -1.817847 Au 0.259538 -1.463397 3.071418 Ag 2.631702 5.462174 1.473734 Ag 0.525807 -2.733558 -5.355082 Ag 5.679522 -1.196063 -0.281304 Au 1.585777 2.021024 -5.597323 Ag -0.909208 -4.835510 -4.115572 Au -2.196661 1.244135 -4.633600 Ag -0.763461 -6.202348 3.188547 Ag -0.333305 2.798392 6.247884 Au 0.728590 -6.501124 0.896756 Ag 1.897107 -0.569906 -6.566400 Ag -2.918498 5.461411 -1.299063 Ag 4.060980 0.635592 -5.260854 Au -1.682121 -5.320567 0.678441 Au -3.269831 -3.421463 -4.247061 Ag 0.873793 0.249460 6.510454 Ag 1.000694 4.918649 4.959760 Ag -2.604987 1.595562 5.006462 Ag -5.214907 -0.410741 -1.112411 Ag 3.690815 3.262267 -4.326495 Ag 2.898500 -5.454424 2.228091 Au 0.054858 5.712258 2.480292 Ag -1.398068 -0.985028 5.334715 Ag -4.952990 -3.031525 -2.150573 Ag 4.370422 -3.361803 1.009699 Au 1.052661 -2.345313 5.460448 Au 2.195937 2.388943 5.184133 Au -0.814825 3.232503 -5.809986 Ag 3.594442 4.439230 3.925164 Au -2.524586 -4.407096 -1.848544 Au 4.745226 -0.329940 -2.750478 Ag -0.691084 6.663003 -0.017976 88 energy: -279.667353 eV, Rsuc: 5 Au -4.603451 -3.129209 -1.911899 Ag 2.960263 1.466427 -5.399001 Au -3.589976 2.240526 2.049813 Ag -2.987157 -6.437163 -0.156107 Au -4.036913 0.696286 4.227324 Au 0.541597 -2.333285 -3.407791 Au 0.958118 3.940334 2.726608 Au 0.524082 4.874652 -2.054489 Au -1.829123 4.379465 2.225827 Au 0.209016 -0.915824 2.854814 Ag 5.984584 0.355864 -1.764575 Ag 4.890613 -0.281163 -4.256671 Ag -6.271132 -2.081531 0.084510 Ag -2.465330 -4.928840 -2.523826 Ag -1.649236 -3.343920 -4.823072 Ag -3.977730 -1.606088 -4.237627 Ag -4.783092 1.541876 -0.502335 Au 3.122974 -2.393929 -4.384370 Au -2.687045 -3.731757 0.036951 Ag 3.119963 1.965561 5.502052 Au -2.944957 3.772108 -0.225856 Ag 3.288986 4.490376 -1.590078 Ag -0.819729 1.755964 2.549187 Au -2.579946 -0.451065 2.309971 Au 1.039202 -3.271775 1.441074 Ag -2.260017 5.251116 -2.539216 Au 1.533061 2.268944 -1.806029 Ag -0.487924 -2.452256 5.066487 Au 2.360981 -0.089966 -3.168352 Au 0.146395 -5.036514 -3.536777 Au -1.580604 -3.089119 2.575845 Au -0.174010 3.386552 0.206819 Ag 5.200440 2.722928 -0.417454 Au 1.615231 5.478365 0.464801 Ag 0.319553 -4.797732 3.649401 Au 2.795663 -1.049024 1.671795 Au 3.674823 3.502499 3.243112 Au 4.269291 -1.835947 -1.992175 Ag 4.333295 5.035432 1.029574 Ag 0.880171 0.703603 0.514790 Au -1.374929 -0.582644 -4.561471 Ag 5.366488 -1.233817 0.534662 Ag -0.264274 0.050344 -2.060594 Au -3.051460 0.449388 -2.538253 Au -3.919174 3.050123 -2.665168 Au -0.128161 -3.910797 -1.120813 Ag -1.978267 1.155492 -0.004968 Au -2.049353 -2.172501 -2.307729 Ag -2.400340 2.012482 -4.785345 Ag 1.708898 -1.715737 -0.887083 Ag 2.499138 -4.106864 -2.294281 Au -1.247038 2.710031 -2.308850 Au 2.650089 2.899506 0.725070 Au 3.494445 0.525595 -0.647977 Ag -0.918910 -1.536421 0.276441 Au -5.558924 -0.620784 -2.160811 Au 2.049942 4.452748 5.153331 Au 0.378464 1.585756 -4.358735 Ag 4.579838 1.182733 1.911853 Ag -5.215804 -4.696199 0.309207 Au -1.450911 0.199061 4.821165 Au 2.114749 -2.618351 3.916914 Ag 1.306765 -0.256503 5.350727 Ag -1.156090 5.961405 -0.051539 Ag 3.912053 -0.464762 4.168379 Ag 1.196381 -0.800299 -5.656703 Ag -0.048526 6.516944 2.446542 Ag -3.287697 -5.223084 2.381184 Au -0.770230 -5.394255 1.151307 Ag -3.269100 -1.964460 4.524924 Ag 1.807780 -5.578636 0.051704 Ag -0.614342 5.001508 4.739364 Au -3.715047 -1.103553 -0.229604 Ag 2.672701 6.101572 3.025701 Ag 1.093243 -3.685313 -5.700553 Au -4.307692 -2.653250 2.009495 Au 1.997519 1.306185 3.073526 Ag -2.428546 2.872208 4.575551 Ag 2.949057 -4.942162 2.570043 Ag -0.542451 4.205536 -4.552739 Au 2.112456 3.691998 -4.012395 Ag -5.071665 1.099971 -4.224944 Au 4.082204 2.076759 -2.908146 Au 4.553109 -2.754320 2.734584 Ag -5.307549 -0.018515 1.860529 Au 0.348851 2.375302 5.049295 Au 3.608551 -3.403278 0.296848 Ag -0.447171 -6.618911 -1.352696 90 energy: -286.253819 eV, Rsuc: 7 Ag 3.922980 -3.615834 -2.301096 Ag 1.707410 -0.126070 2.534026 Ag -0.816044 0.852634 1.532208 Au 3.002289 1.242867 4.628351 Au 2.891950 2.449825 2.065476 Ag 0.397621 -1.555989 0.404437 Ag 0.672759 1.075528 6.190198 Au 0.408517 3.429793 1.047301 Ag -0.588518 4.516205 4.724220 Ag 1.579002 5.907109 0.559935 Au 0.517761 2.232650 3.623157 Ag 2.959695 -3.593277 4.025803 Ag 1.406302 5.431585 -2.229340 Ag -5.571835 -0.072142 1.909721 Ag 1.373718 0.135912 -5.652169 Ag 0.295114 -1.944369 -2.409278 Au 2.780355 -1.323176 -1.182889 Ag 6.360360 0.232295 -0.663853 Au 1.510472 0.606018 -2.909502 Au -0.997234 -0.036004 -4.145891 Ag -0.915202 0.392380 -1.305680 Au -0.895592 5.248999 -0.645946 Au -0.887210 -4.463408 -1.879012 Au -0.779044 -4.093668 0.859671 Au -1.066662 4.754561 -3.339852 Au 1.564677 -3.890545 -0.707657 Au 5.006634 -1.079165 -2.680522 Au 0.299145 2.959327 -1.758772 Au -4.548871 1.547892 -4.184093 Au -2.128728 -2.204759 -0.785229 Au -2.086617 2.752822 -0.159657 Ag -2.308038 1.848555 -5.776042 Ag -1.026641 -4.834280 -4.693510 Au -2.186262 -2.572251 -3.582809 Ag 1.610989 1.064617 -0.085632 Ag 4.010512 4.925242 1.572166 Au 2.902404 -2.486598 1.404462 Ag 5.315078 1.417051 3.065201 Ag 5.192169 2.594505 0.460172 Au 4.143664 -1.088490 3.518279 Ag 5.289354 -3.387428 2.402416 Au 4.085382 0.051863 0.940840 Au 3.954114 1.239926 -1.647871 Ag -0.646566 -5.137684 3.492482 Ag -3.330698 -5.050870 -3.097803 Ag -0.538508 -1.468875 6.659231 Au 1.849030 3.515944 5.559255 Au 0.177175 -2.352951 -5.195815 Ag -3.269709 -4.692803 -0.326704 Ag -4.571343 2.102097 -1.427456 Ag 1.446664 -4.252056 -3.503546 Au -2.236382 -2.913961 -6.253683 Au 0.582941 -3.654305 5.483357 Ag -5.781550 -0.894762 -3.733761 Au 2.762474 3.605872 -0.532643 Ag -3.133344 -4.227970 2.467535 Au -0.678685 -0.349701 4.138210 Ag -0.762118 5.693845 2.158758 Ag -4.583917 -3.203646 -4.819671 Au -3.308183 0.167196 0.310731 Au -2.188658 2.274905 -2.984957 Ag 3.860359 0.752188 -4.392432 Au -4.215052 -1.869001 3.494753 Au 1.715031 4.728733 3.145844 Ag 4.023597 -4.742832 0.275332 Au -1.843543 -2.847968 4.574268 Au -4.433171 -2.354563 0.767815 Au -3.450482 -0.684619 -5.296014 Au -3.149687 0.633656 3.103351 Ag 4.161690 3.772688 4.153091 Ag 1.684010 -4.977268 1.866014 Au -1.978474 -1.730068 1.995965 Ag -3.037239 -0.557550 5.619527 Au -4.531929 -2.778412 -2.019811 Ag -3.217293 5.038018 0.916020 Au 0.501873 -2.677325 2.999163 Ag -1.119638 -0.506050 -6.873414 Ag 0.185156 2.531624 -4.553458 Ag -3.526206 4.107090 -4.515693 Au -3.267260 4.573813 -1.820737 Au 5.198196 -2.252509 -0.169676 Ag 6.456738 -0.909074 1.935271 Au -3.396803 -0.271745 -2.504365 Ag -5.722002 -0.503480 -0.913259 Au 1.814989 -1.269785 5.107446 Ag -1.836970 1.996680 5.162536 Au 2.645402 -1.718815 -3.967089 Au -1.956326 3.198981 2.631310 Ag 2.684191 3.118418 -3.284641 Ag -4.395706 2.496193 1.427622 92 energy: -292.745677 eV, Rsuc: 6 Ag -4.580188 -0.471599 3.174832 Ag 1.200529 0.239253 0.864546 Au -1.358789 2.748268 -2.490960 Au 2.208064 2.816967 1.572803 Au 4.684280 1.159765 -2.313895 Au 1.363761 -2.086394 -0.845156 Ag -3.128117 1.901940 2.571014 Au -4.332787 -1.850288 -1.210276 Ag 0.851615 5.217665 0.758217 Au 1.445655 -4.176443 -2.562027 Ag 1.081860 -4.490066 2.340894 Au -5.810018 -1.872097 1.092093 Au -1.750481 -0.527084 3.384417 Au -0.146176 2.703606 0.037846 Ag 4.880647 -1.029352 -4.004638 Au -1.215598 0.452854 -4.238063 Ag -0.394604 -3.003004 4.246689 Au -2.969303 2.748146 -0.160531 Au -3.104397 -1.990717 1.357276 Ag 3.437568 3.541827 -3.139143 Au 1.109883 2.015318 -3.693963 Au -1.460815 4.972401 -0.821585 Ag 6.075601 -1.130004 -1.469593 Au 3.797475 -2.702831 -2.012260 Ag -3.529686 2.058701 -4.167036 Ag -5.802889 -4.112615 -0.549323 Ag 5.800597 0.566190 4.003443 Au 3.574438 0.382589 2.404791 Ag -0.984129 0.809757 -6.936154 Ag 0.771294 3.429437 6.171555 Au 0.136799 -1.938664 -3.408836 Au -3.037390 -4.235932 -0.342672 Au -2.895122 0.478423 -1.880068 Ag 4.322427 2.110902 5.886199 Au -4.461544 0.427484 0.494966 Ag 3.519239 1.324162 -4.894938 Ag 3.312225 4.447434 -0.431818 Ag 2.732306 -4.440718 -0.071391 Au -0.293342 1.857252 2.720300 Au -1.022555 3.025630 -5.231015 Ag -1.607756 4.237611 1.890011 Ag -5.173799 2.011805 -1.753886 Ag -1.490019 -1.992682 -1.020409 Au 4.480648 2.886624 3.164207 Ag -1.650885 0.346599 0.692998 Au 2.339925 1.945802 -1.148249 Ag -0.008042 0.356938 -1.685484 Au 2.473315 -0.375318 -2.875368 Ag -1.172543 5.270657 -3.568626 Au -0.272648 -2.152920 1.536562 Au 0.788040 4.293008 3.457801 Ag 1.294487 4.550491 -4.763083 Ag 3.242785 5.248685 2.333468 Au -4.930368 -2.493898 -4.947126 Au 4.954738 -2.770250 0.520879 Au 2.555995 -2.215955 1.684435 Au 3.055767 4.363211 4.898437 Ag 0.206362 -4.093544 -5.091403 Au 3.679485 -0.467453 -0.316538 Ag -0.165108 -4.428947 -0.199695 Ag -4.587678 -4.212710 2.000498 Ag -6.634906 -0.315884 -1.063034 Au 4.817230 -1.934706 3.194177 Au -1.794773 -4.290294 2.106765 Ag -1.631390 3.336822 4.615537 Au -5.049859 -0.271486 -3.430556 Au -4.198731 -4.051671 -2.868365 Au -0.367121 0.978865 5.375960 Au 2.092569 1.914510 4.247326 Au 0.975609 -1.402224 6.210762 Ag 1.249117 -0.326452 -5.475730 Ag -3.130387 0.937461 5.265930 Ag -6.561229 -2.550269 -2.777232 Ag 3.978118 -4.465471 2.482618 Au -2.702425 -1.830297 -3.572809 Ag -0.462127 0.165733 7.953177 Ag -3.622787 4.307036 -2.390321 Ag 1.082297 -0.640229 3.545708 Ag -3.457489 -0.293097 -5.806978 Ag 2.495901 -2.998335 4.413080 Ag -2.670479 -4.011164 -5.286058 Au 3.439481 -0.456744 5.110127 Au 1.274051 2.301273 -6.338019 Au -1.718625 -1.310982 5.990891 Ag -3.206122 -2.796443 4.069321 Ag 4.718306 2.092569 0.409665 Au 1.952944 0.991647 6.867776 Ag 2.617219 -2.659907 -4.550066 Au -1.115440 -1.796332 -5.860232 Au 0.958713 4.290752 -1.976962 Ag -1.402925 -4.286203 -2.750173 Ag 6.034229 -0.314395 1.271749 94 energy: -299.388663 eV, Rsuc: 9 Ag -5.046103 -1.230199 -1.840876 Ag -3.600107 3.862460 3.463943 Au -3.414842 1.558333 1.851086 Au -0.352441 -4.901328 2.381105 Au 1.241609 2.324945 -4.049317 Au 0.529609 -5.029467 -3.850374 Ag -1.942081 -2.773323 -5.954592 Ag -5.343570 3.524854 1.171035 Ag 6.166408 -2.355726 0.117617 Au -0.571693 1.850063 -6.050063 Ag 5.716238 1.929053 -2.064107 Ag 2.477294 2.021602 4.443601 Ag 6.351852 -0.836115 -2.223043 Au -3.284910 -0.833062 0.312455 Au -0.165534 -2.409945 -3.885404 Au -0.853067 0.348738 -3.834442 Ag 2.937836 5.036991 -0.306659 Ag -6.048550 1.034890 2.406984 Ag -2.158597 -2.989356 3.590720 Ag 2.323510 -4.873300 -1.725055 Au -5.149713 1.130765 -0.276629 Au -4.142402 -0.969508 2.978835 Au -3.253021 5.350437 1.122837 Ag -1.444414 -0.427173 2.468247 Au 0.511231 -6.060116 0.103233 Au -3.049734 0.764604 -2.072131 Au 2.569234 -3.246980 -4.102272 Au -3.151051 3.139176 -0.503729 Au 4.479722 -1.324224 -4.216131 Au -0.392189 -3.988181 -1.471090 Ag -4.825545 5.219144 -1.093640 Ag 2.788279 -1.648031 -6.403492 Au 3.536806 -1.614060 0.454141 Ag -1.501424 5.832559 3.191443 Ag 4.144473 -4.332414 0.431813 Au 2.644330 -0.406147 2.878068 Au 2.683095 3.529011 2.018648 Au 4.374001 -2.821521 -1.962206 Au 3.061065 2.736603 -1.883833 Ag 0.659102 1.591518 2.263081 Au 4.764155 3.049625 0.264841 Au 3.227752 -3.144390 2.826905 Ag 0.808541 -0.823322 0.715421 Ag -1.075843 -1.218490 -1.459945 Ag -1.145223 5.129176 -0.706961 Au -1.295784 -2.804646 0.901302 Ag -1.203947 1.191000 0.090139 Ag 1.694430 -2.053930 -1.723271 Au 1.874165 -0.457798 -4.102095 Au 2.857128 1.182436 0.496187 Au 1.450464 -3.587408 0.688185 Ag 1.026577 0.787528 -1.683192 Au 0.891088 3.179690 -0.112241 Au 3.742397 -0.050107 -1.896097 Au 0.558714 -2.376526 3.071914 Ag 3.933051 1.442663 -4.262929 Ag 2.323978 -5.731845 2.171674 Au 5.501681 0.356250 0.225160 Ag 2.124314 0.317125 6.744112 Ag -4.974278 2.747649 -2.591279 Ag -2.623913 -0.039119 -5.967469 Au -4.206264 1.285119 4.464462 Ag -0.311564 -2.465914 5.757971 Au 0.213539 2.318412 6.083266 Ag 0.728901 5.456969 1.478420 Ag 1.403291 -4.503053 4.545117 Ag -2.536631 1.826715 6.628014 Ag -1.652466 4.292543 5.533924 Au 0.424614 -0.009962 4.604494 Ag -2.180867 -5.357509 0.235113 Au 0.469422 3.920453 3.805185 Ag -5.927867 -1.304861 0.867219 Ag -0.741677 4.235617 -4.644758 Au 2.376153 -1.956607 5.144242 Ag 2.057222 1.103084 -6.413333 Ag -0.978373 -6.551286 -2.134750 Au -2.772937 2.315562 -4.394745 Au -2.337437 -0.566511 5.128273 Ag -4.764036 0.369729 -4.178099 Au -1.570171 1.969260 4.025084 Ag 0.754550 -3.590699 -6.208711 Ag 1.097548 4.654044 -2.477103 Au -0.583292 -0.035418 7.102882 Au -1.339115 3.550940 1.686784 Au 0.076360 -0.844430 -6.191809 Ag 4.668302 1.571236 2.639163 Ag 4.343019 -0.073225 4.996669 Ag 5.296751 -1.245584 2.581483 Ag -2.185595 -4.376104 -3.596672 Au -2.868114 4.555846 -2.870575 Au -0.950170 2.745693 -2.295082 Au -2.888692 -1.624037 -3.606086 Au -3.097116 -3.153454 -1.259184 Ag -3.981445 -3.323700 1.392978 96 energy: -306.163519 eV, Rsuc: 3 Ag -0.059349 0.469001 1.449112 Au -0.012336 0.437964 4.340245 Au 0.376787 -1.991428 2.907675 Au 2.382783 0.069631 2.862536 Au 1.046292 2.654223 2.852820 Au -1.780870 2.197524 2.893850 Au -2.195596 -0.688318 2.925296 Ag 0.338437 -2.004973 0.000419 Ag 2.359561 0.084879 -0.039208 Au 0.993520 2.701759 -0.022320 Au -1.824535 2.226393 0.032475 Ag -2.256236 -0.693664 0.027051 Ag -0.096317 0.459553 -1.458077 Ag 0.014784 0.549311 7.125645 Ag 0.793777 -4.360377 4.262399 Au 4.714014 -0.288493 4.113149 Ag 1.121169 -6.648198 -0.018668 Ag -3.500154 3.773992 4.334999 Au -4.242467 -1.788788 4.242275 Au 0.719097 -4.379007 -1.468015 Ag 5.130014 -2.718413 -0.073897 Ag 2.031707 4.874423 -1.439985 Au -3.597309 3.782777 -1.368990 Au -4.419999 -1.845662 -1.366458 Au -0.133900 0.430807 -4.330237 Ag 0.412978 -1.959320 5.728894 Ag 2.453662 0.088521 5.719595 Au 1.075835 2.595759 5.606943 Au -1.699076 2.125937 5.650496 Ag -2.184863 -0.689867 5.787923 Au 2.747320 -2.329229 -1.502310 Au 3.378278 2.281258 -1.498965 Ag -0.824160 4.404306 -1.437500 Au -3.990685 1.012223 -1.394925 Au -1.870619 -3.112714 -1.434277 Au 2.792304 -2.337423 1.426120 Au 3.440848 2.260900 1.402839 Ag -0.665393 4.427700 1.453219 Au -3.940863 1.042090 1.506560 Au -1.831618 -3.112701 1.494026 Au 2.806333 -2.322612 4.220477 Au 3.467267 2.253130 4.220222 Ag -0.673267 4.348197 4.321912 Au -3.889867 1.020217 4.322930 Au -1.773534 -3.085825 4.285255 Au 0.759056 -4.384850 1.454008 Au 4.787624 -0.302073 1.355335 Au 2.162810 4.747145 1.389942 Ag -3.521177 3.930540 1.461550 Au -4.380393 -1.836752 1.488840 Au 0.293728 -1.985810 -2.914016 Au 2.330379 0.076486 -2.942215 Au 0.962645 2.664629 -2.882441 Au -1.861109 2.167564 -2.840932 Au -2.305166 -0.719203 -2.878332 Ag 2.264641 0.091159 -5.777793 Ag -3.994917 -4.208329 -2.790444 Ag -3.948456 -4.190973 2.936061 Ag -5.660091 2.670033 2.865861 Ag -6.104589 -0.085816 0.094963 Ag -0.199313 0.543582 -7.123378 Ag -3.954677 -4.250566 0.063277 Ag 2.056020 4.736601 -4.315236 Ag -3.615689 3.801427 -4.175005 Ag 5.717299 1.887953 -2.922014 Ag -1.464615 -5.498711 -2.771897 Ag -0.792233 4.341359 -4.302385 Ag -6.026538 -0.137712 2.956291 Ag 4.671784 -0.285075 -4.339387 Au 3.069997 -4.660819 -0.041611 Au 3.325741 2.269584 -4.307543 Ag 0.677718 -4.364409 -4.278721 Ag 5.795225 1.920976 -0.081858 Au 4.405769 4.359066 -0.061321 Ag 3.114432 -4.719967 -2.838875 Ag 2.181650 4.754588 4.195946 Au 4.734307 -0.290020 -1.500161 Ag -5.763871 2.677751 -2.707956 Au -1.872985 2.118647 -5.594693 Ag 5.832691 1.844013 2.789896 Au -5.591922 2.672788 0.074114 Au 0.906411 2.585630 -5.638712 Au -1.371517 -5.409966 0.023635 Ag 4.578594 4.395860 2.721658 Ag 5.183333 -2.661333 2.801983 Ag 5.075864 -2.667046 -2.924453 Ag 0.248872 -1.967057 -5.737603 Au -1.873196 -3.099223 -4.216628 Au -4.010631 1.024752 -4.204272 Au 2.667491 -2.323815 -4.281187 Ag -1.400269 -5.487184 2.822676 Ag 4.457656 4.403485 -2.851814 Ag -6.107937 -0.125553 -2.755414 Ag -4.437849 -1.833208 -4.207383 Ag 3.195194 -4.718263 2.755672 Ag -2.331544 -0.687351 -5.709551 98 energy: -312.787775 eV, Rsuc: 9 Au 2.951583 -1.460752 -2.871239 Au 2.589842 2.715826 2.247078 Ag 4.504808 -0.353035 4.159910 Ag -0.019407 2.925981 5.394640 Au 0.119243 1.582481 2.999853 Ag -1.882553 -4.189568 4.625818 Au 4.636349 -1.742724 1.747373 Ag 0.281303 0.372756 6.627622 Au -1.449058 -1.748462 5.955304 Au 1.890180 -5.139890 3.452027 Au -2.029505 2.736876 -4.009496 Au -4.808492 -0.805703 2.461885 Au -2.200245 -1.737897 3.354549 Ag 0.923447 -6.340224 -1.777889 Ag 3.825050 -4.085057 -3.298051 Ag 1.074886 1.351105 0.296190 Ag 3.482265 2.256302 -4.521807 Au 1.263288 4.173295 0.176705 Au 3.533365 2.497048 -0.465809 Au -2.235273 -1.290198 -4.810366 Ag -3.532453 -3.548804 -3.569126 Ag 5.027626 3.847108 1.456884 Ag 2.016704 -2.519013 0.906703 Ag 4.358929 -0.400358 -4.965575 Au 0.466082 -0.942105 4.219684 Au 4.267730 -2.901343 -0.765902 Ag -1.923003 -1.838605 -2.057509 Ag 3.896991 -4.435252 1.698984 Au 4.849437 1.023055 1.627735 Ag -0.638416 -6.026990 2.728812 Ag 3.481693 -5.555930 -0.853987 Au 2.421483 -0.095119 2.383661 Ag 6.090818 -0.695395 -0.376287 Ag -0.301425 5.038758 -3.504068 Au -3.338407 0.528137 -2.754754 Ag 5.654028 -1.854714 -2.915949 Ag -0.251895 -0.873351 1.494745 Au 1.629535 0.044172 -4.964968 Ag -2.507464 0.792927 2.100014 Au -0.633538 -3.339333 0.024435 Au 2.235228 1.294969 4.768937 Au 2.028918 1.172045 -2.454685 Ag -1.542231 0.584012 -0.585021 Au 3.367018 -0.305987 -0.329625 Au 1.623467 -3.690744 -1.641719 Au -4.315458 0.618329 -0.084294 Au 0.718973 2.625303 -4.500041 Au 0.330871 -2.209951 -3.750903 Au -4.700315 -1.820126 -1.521102 Au -2.558489 -4.177405 1.859958 Au 0.295848 4.357299 2.874268 Ag 0.010798 -1.669789 -6.423145 Au 2.754924 -2.598986 3.630833 Au -3.211923 -4.087080 -0.835968 Au 0.035368 -3.373180 2.760983 Au -2.126078 3.203236 3.590305 Au -3.025744 2.896966 -1.204581 Au -0.997390 -4.485335 -2.502093 Ag -0.946376 0.961914 -6.004171 Au 3.648946 5.203296 -0.584308 Ag 6.257459 2.117258 -0.493539 Ag 4.976048 3.624144 -2.511015 Ag -0.246483 2.814866 -1.812081 Ag 2.538326 -1.203413 6.005642 Au 4.772868 0.777811 -2.454968 Ag -1.232131 -3.919480 -5.215032 Ag 2.529446 -2.619349 -5.388649 Au -1.202501 3.054864 0.931232 Ag 2.439239 4.089231 4.604987 Au 2.230444 3.973017 -2.564918 Ag 2.775835 5.504060 2.083207 Au 1.207562 -4.749969 -4.092698 Ag 0.248504 6.530028 1.153097 Ag 4.672482 2.462545 3.991833 Au -3.962242 3.134906 1.484862 Ag -4.417986 1.628666 3.955835 Ag 0.713797 -1.052049 -1.207499 Ag -2.246155 5.409267 1.881422 Au -0.590548 0.416624 -3.339403 Ag 0.770452 -3.444479 5.457967 Ag 1.249028 6.344794 -1.496648 Au -1.276967 5.242433 -0.798756 Au -1.808738 0.720474 4.849097 Ag -1.330761 -5.994075 -0.046710 Au 1.260713 -5.234373 0.818833 Au -2.895032 -1.702764 0.633349 Ag -4.033903 -0.910580 5.204370 Ag -5.166220 -3.208026 0.956025 Ag -4.445085 -3.282350 3.690067 Ag -6.075205 0.517638 -2.263989 Ag -6.602138 -0.825732 0.288494 Au -6.057700 1.472191 1.746389 Ag -4.055975 5.270922 -0.330759 Ag -5.774466 2.916101 -0.653424 Au -2.982033 4.978750 -2.871203 Ag -4.765447 2.859734 -3.374609 Au -4.842205 -1.191101 -4.131297 Ag -3.744167 1.012625 -5.410972 100 energy: -319.132320 eV, Rsuc: 3 Au 2.916302 -1.549847 -2.676368 Au 2.545504 2.734220 2.330228 Ag 4.467334 -0.286097 4.301209 Ag -0.011545 3.081720 5.447699 Au 0.073408 1.622421 3.119686 Au -1.842946 -4.032359 4.756594 Au 4.601651 -1.703618 1.914790 Ag 0.278416 0.570754 6.727139 Ag -1.515621 -1.665084 6.254331 Ag 1.909779 -5.166752 3.793420 Au -2.093082 2.675933 -3.926886 Au -4.830182 -0.716603 2.661545 Au -2.205441 -1.625492 3.568422 Ag 0.878197 -6.394567 -1.437343 Ag 3.804615 -4.190580 -3.052819 Ag 1.028504 1.350650 0.399930 Ag 3.395153 2.105009 -4.528181 Au 1.240352 4.166968 0.153514 Au 3.492465 2.498198 -0.341587 Au -2.297999 -1.444786 -4.619979 Ag -3.627405 -3.613805 -3.320488 Ag 4.978057 3.881683 1.576486 Ag 1.990434 -2.505793 1.060691 Ag 4.301039 -0.586212 -4.917783 Au 0.427531 -0.861299 4.398532 Au 4.261477 -2.936687 -0.566655 Au -1.991129 -1.942252 -1.888170 Ag 3.868575 -4.397892 1.916227 Au 4.822867 1.052718 1.731097 Ag -0.704691 -5.957125 3.040185 Au 3.347343 -5.473372 -0.562289 Au 2.382339 -0.062579 2.519980 Ag 6.048652 -0.677567 -0.245350 Ag -0.413492 4.977578 -3.496926 Au -3.458232 0.367823 -2.544809 Ag 5.618861 -1.926444 -2.760824 Ag -0.277202 -0.833136 1.668236 Au 1.548135 -0.137130 -4.745981 Au -2.554177 0.854967 2.289432 Au -0.670410 -3.342785 0.225509 Au 2.211385 1.395608 4.872977 Ag 1.961254 1.150893 -2.294070 Ag -1.584292 0.573269 -0.448564 Au 3.329685 -0.309967 -0.185858 Au 1.549577 -3.737561 -1.461702 Au -4.343099 0.720755 0.125278 Au 0.631891 2.566529 -4.444110 Au 0.231507 -2.353505 -3.551224 Au -4.749031 -1.861073 -1.325182 Au -2.570551 -4.128050 2.124256 Au 0.294431 4.416394 2.908350 Ag 1.692784 1.597462 -6.816106 Au 2.697643 -2.509366 3.802918 Au -3.256993 -4.106102 -0.593628 Au 0.050742 -3.319432 2.963512 Au -2.151794 3.279017 3.669896 Au -3.036153 2.858305 -1.232047 Au -1.080973 -4.552313 -2.252504 Ag -0.939710 0.777575 -5.925488 Ag 3.700749 5.267199 -0.603254 Ag 6.198123 2.161093 -0.456760 Au 4.769827 3.395291 -2.491535 Au -0.290980 2.839163 -1.779819 Ag 2.499602 -1.086387 6.164856 Au 4.736515 0.698715 -2.372304 Ag -1.371076 -4.048471 -4.976073 Ag 0.017916 -1.903639 -6.294064 Ag -1.237839 3.031078 0.967792 Ag 2.466707 4.235783 4.616558 Au 2.149642 3.949709 -2.572676 Au 2.686392 5.426327 2.056319 Ag 1.159147 -4.956276 -3.944864 Ag 0.283996 6.549979 1.135545 Ag 4.651317 2.516335 4.084829 Au -4.000004 3.157125 1.575659 Ag -4.462806 1.753797 4.045064 Ag 0.644614 -1.104738 -1.047994 Ag -2.232959 5.462597 1.918381 Ag -0.706482 0.352029 -3.151380 Ag 0.729987 -3.338377 5.663614 Ag 1.156741 6.315423 -1.548227 Au -1.313158 5.230378 -0.804977 Au -1.843154 0.850617 4.976026 Ag -1.384724 -5.994492 0.257785 Au 1.216748 -5.217750 1.084732 Ag -2.904755 -1.633576 0.808944 Ag -4.089343 -0.729135 5.353127 Ag -5.176264 -3.202513 1.238718 Ag -4.412964 -3.196421 3.987269 Ag -6.187284 0.474674 -1.946469 Au -6.447785 -0.870834 0.510175 Ag -6.287834 1.554624 1.849843 Au -3.944406 5.154544 -0.218305 Ag -5.743521 3.027002 -0.629746 Ag -3.208647 5.024866 -2.886001 Ag -4.843523 2.629222 -3.364646 Ag -5.055087 -1.247373 -4.049239 Au -3.604338 0.840831 -5.165773 Au 2.534088 -0.974539 -7.035245 Au 2.475086 -2.763100 -5.115034 102 energy: -325.646485 eV, Rsuc: 4 Au 1.879571 2.892444 -4.274648 Ag -0.921216 -0.972487 5.959141 Ag -2.942598 6.480251 1.758621 Au 3.462332 -2.198335 4.161108 Ag -4.481329 -3.488103 2.709045 Ag -2.935089 -4.740853 0.625765 Ag -2.944750 0.902212 1.216216 Ag -4.771133 2.833552 -3.544694 Au 0.616757 -2.206736 3.929254 Ag -0.074279 0.925254 1.481507 Au -0.077900 3.750742 1.754560 Ag 3.387088 -4.988556 3.876810 Au 1.906609 -0.970026 6.018736 Au 3.468023 0.594860 4.435511 Ag 3.377772 -1.113305 -6.507319 Ag -3.266499 3.376826 5.442413 Au -1.334693 -3.212329 -1.076972 Ag 2.188985 5.055181 2.747849 Au -0.093415 -4.799101 0.910361 Ag -0.106329 -1.970028 1.186780 Au -4.163375 2.537467 -0.809814 Ag 5.037414 2.178052 2.742485 Au 2.242890 -3.447670 1.914259 Ag 2.238020 -0.594860 2.200566 Au 1.569481 2.561365 -0.271028 Ag 3.101505 4.149216 -2.025901 Ag -1.023326 -2.806998 -5.098772 Au 5.032226 -0.610563 2.427569 Au -3.185535 -2.269775 4.799288 Au -4.377024 4.817785 3.423713 Ag -1.041505 2.924224 -4.554581 Ag 3.382524 3.383663 4.712290 Au -2.594718 1.312441 -2.792567 Au 1.842827 -2.791840 -4.806087 Au 0.598069 3.444668 4.450367 Au -4.126069 -3.072948 -1.314029 Au -4.845982 -0.012809 -3.778867 Au 1.903457 0.053521 -4.506393 Au 0.628564 0.663017 4.221711 Au -0.985089 0.064710 -4.766875 Ag 0.282670 1.342765 -2.559268 Ag 5.390792 -3.024724 -1.862491 Ag -1.001530 -3.799706 5.568420 Ag 6.585664 0.960011 0.706655 Ag -6.385695 -1.595270 -2.053895 Ag -2.560858 -4.371280 -3.269608 Ag -5.760954 0.913952 0.982573 Au -1.316756 5.332224 -0.247639 Au 3.026995 -4.329860 -2.821531 Ag 0.264604 -1.586028 -2.824447 Ag -1.356729 -0.349090 -0.815890 Au -2.537184 4.084104 -2.455142 Ag 0.270177 4.223278 -2.306924 Au 3.137037 -1.575014 -2.572748 Au -1.678679 4.900146 3.716718 Au 1.431128 5.246681 0.040465 Ag 3.851704 -4.658482 -0.110908 Au 3.853737 -1.830762 0.185720 Ag 0.663058 1.623759 -6.483457 Ag 1.854626 1.779252 6.413600 Ag 2.174449 -6.210329 1.600357 Ag -5.718838 -1.906930 0.694952 Ag -4.833025 -2.824437 -4.042353 Au 2.243543 2.263160 2.483455 Au -1.709320 2.138108 3.507096 Au 1.526167 -3.184566 -0.812180 Ag -1.661955 0.204908 -7.404350 Au -4.190610 -0.297099 -1.056643 Ag -6.373394 1.233829 -1.798559 Ag 4.584632 -2.816537 -4.577521 Au -4.491123 2.133777 3.222657 Ag 1.550070 -0.308235 -0.569791 Au 3.134713 1.306163 -2.289788 Ag -1.294874 2.535568 -0.535001 Ag -5.668969 3.731075 1.234776 Au -3.252682 1.450546 -5.466232 Ag 5.038796 -3.405731 2.193154 Au 3.851658 1.034879 0.465337 Ag 5.410044 2.571303 -1.336549 Au -2.602632 -1.550791 -3.053752 Au 0.623107 -1.161311 -6.606296 Au 3.427477 1.644124 -6.075517 Au -2.901740 3.735789 1.462833 Au 0.629267 -4.928278 3.578482 Ag -1.232672 -5.984663 -1.337939 Ag 4.791940 0.027826 -4.239054 Au 1.508751 -5.860942 -1.096741 Au 4.554787 2.812117 -4.010168 Au -3.278588 -1.213821 -5.684044 Ag -3.306842 0.507102 5.206296 Ag -4.095303 5.298352 -0.558215 Au -1.690313 -0.716357 3.226326 Ag 6.588911 -1.821156 0.434755 Ag -0.961431 1.889319 6.178773 Au -2.957427 -1.952288 0.957779 Au -4.478376 -0.701987 2.958132 Ag -0.136239 6.503035 1.992753 Ag 1.830950 -3.744288 5.856145 Au 5.356350 -0.232620 -1.490439 Au -1.696784 -3.576515 2.903259 Au 0.291436 -4.396783 -3.065148 Ag 3.830018 3.854596 0.741380 104 energy: -332.596721 eV, Rsuc: 5 Au -4.853566 -3.395143 1.448214 Ag -3.350937 5.772169 0.362879 Au -6.440374 1.024712 0.824146 Ag -2.542388 -5.442633 -1.986657 Ag -2.926360 2.442615 4.580399 Ag -0.816086 3.435799 -5.908618 Au 1.178820 4.663978 3.048649 Ag 1.600784 5.680572 -2.287862 Au 0.383434 -3.738614 0.265538 Au -3.614599 -2.389858 3.738963 Ag 3.832583 2.140087 -5.000178 Au 3.333720 -0.304017 2.320225 Ag -4.840772 3.098103 -2.254625 Au -3.304696 -3.292518 -3.712454 Au -1.698244 -0.988239 -3.950034 Au -2.382005 3.038232 -3.597076 Ag 2.867438 -5.137882 2.948524 Ag -2.482715 1.106619 -5.655503 Au -5.716536 -1.349288 -0.245983 Au 1.884718 -3.261227 -2.072434 Ag -4.990572 3.424642 0.607466 Ag 3.934241 4.040754 -2.883251 Au -2.626192 3.743244 2.117638 Ag -5.838796 -1.017884 2.599123 Au -2.493446 -3.562798 0.100217 Au -0.882375 5.708346 -0.947172 Au -0.084667 1.431982 -4.174441 Ag -3.219704 5.438490 -2.451633 Au 3.541320 -0.846589 -2.295181 Au -0.940417 -3.105377 -2.242735 Au 1.520309 3.737612 -4.389941 Ag -0.989997 6.089631 1.876785 Au 3.625345 1.016152 -0.185670 Au -0.157075 3.679401 0.795570 Ag -1.142755 -2.491081 2.376731 Au 1.723589 -2.678704 2.543107 Au 1.785969 0.935169 4.437405 Ag 4.681567 -3.368196 -1.875140 Au 0.273517 -5.558736 -1.814497 Au -4.260568 1.364100 2.371497 Ag 3.055222 -1.611461 4.830360 Ag 1.996541 -1.357255 0.037875 Ag -1.656579 0.947123 -1.875430 Au -4.033332 0.657125 -3.366831 Au -2.504056 3.416064 -0.745366 Au -3.291329 -1.460252 -1.640263 Au -4.133123 1.001572 -0.517324 Ag 0.709553 -0.710315 -2.483659 Au -0.013006 3.345366 -2.096048 Ag 2.083808 2.251642 1.917371 Ag -0.889393 -1.196961 -0.145338 Au 2.339329 1.692773 -2.707454 Ag -1.766885 1.302286 1.022095 Ag 0.768158 1.228034 -0.382081 Au -3.397795 -1.078510 1.252384 Ag -4.872669 -3.804035 -1.374068 Ag 6.275014 -1.004614 -2.094488 Ag 3.152282 1.909018 6.593383 Au 3.360530 3.222789 4.183235 Au 4.898838 2.071473 2.104366 Ag 3.388998 -2.727712 -4.370445 Ag 4.523140 -2.829346 2.652711 Ag 5.015956 -0.376151 -4.552134 Ag -1.278832 4.755663 4.344032 Ag -4.033881 -5.860503 0.393225 Au 4.530633 0.808805 4.491483 Ag -4.437449 0.025531 4.865035 Ag 1.507112 -0.357432 6.862233 Au 2.383510 3.589740 -0.584846 Au 4.805472 -1.501243 0.210834 Ag 1.778815 -5.076257 -4.119973 Au 1.434946 1.868159 -6.326437 Au -1.372367 -3.748603 4.857626 Ag 6.068544 -0.432008 2.502422 Au 1.329296 -3.894473 4.943954 Au 5.086425 3.333338 -0.379692 Ag 3.707038 4.621682 1.769864 Au 0.592598 -2.592152 -4.557422 Ag -0.064178 -2.696767 7.047301 Ag -0.134407 -0.457131 -6.257712 Ag 3.055014 -5.707431 -1.664687 Au -2.238924 -1.395953 5.872096 Ag -0.739508 1.013109 5.798680 Ag -0.772115 5.346857 -3.818249 Ag -6.473568 0.761099 -1.935686 Au 1.461483 5.883600 0.554675 Ag 3.959515 5.877649 -0.718071 Au -0.433950 2.369200 3.309059 Ag 0.474047 -0.112090 2.164269 Au 2.239558 -0.207981 -4.791738 Ag 6.384830 0.879812 -0.000468 Au -1.232875 -5.944691 0.493730 Ag 0.927706 3.366165 5.533891 Ag -1.015020 -4.899032 -4.321720 Au 3.183537 -3.882388 0.432844 Ag -5.622067 -1.676338 -3.121006 Au 0.091817 -5.002374 2.772972 Ag 1.549477 -6.217529 0.664067 Au 5.095831 1.496373 -2.474406 Ag -2.739568 -4.868431 2.665089 Au -2.051629 -0.014209 3.523613 Au -3.992338 -1.231545 -5.298091 Au 0.213493 -1.409867 4.650090 Ag -1.808739 -2.782633 -6.027727 106 energy: -338.859803 eV, Rsuc: 2 Ag 2.650289 2.481759 -6.862549 Ag -3.614525 1.458258 6.575731 Ag 4.328945 5.676533 0.354161 Au 0.130783 -1.535813 5.773956 Au -3.069148 -4.192456 2.270475 Ag 3.125793 -2.172119 -5.649910 Au -3.541484 1.063276 3.824752 Ag -4.509424 3.458851 4.818364 Ag -1.619920 -3.475426 4.645510 Au -0.792929 0.476836 4.089357 Au -1.756927 2.929112 5.006191 Ag -6.304106 1.138364 0.893930 Au 1.977759 -0.092700 4.205900 Ag 3.697224 1.851004 5.277946 Au 2.077665 -0.147506 -7.243627 Au -5.385499 -0.864469 2.674956 Au -4.498910 3.044235 2.055209 Ag 2.864062 -2.110841 5.906411 Au -5.666993 -3.495994 2.108555 Ag -2.614731 -1.441058 2.861764 Au -1.776803 2.558825 2.234232 Au 0.035292 4.375001 3.450073 Au -0.323000 -4.706009 2.446060 Au 0.216979 -1.996910 3.028311 Ag 1.018391 1.934052 2.423332 Ag 1.872652 5.792507 1.816426 Ag 2.421136 -5.236468 2.657013 Au 3.002065 -2.548049 3.163463 Au 3.833737 1.360183 2.559063 Ag -0.797026 5.495024 -3.942144 Au 4.522094 -1.477341 -3.307489 Ag -1.905869 0.061040 -5.096592 Ag 5.975877 -0.750088 -0.972670 Au 0.947822 -0.544290 -4.863507 Au 0.044974 1.474258 -6.543373 Au -3.632834 -1.438514 -3.434085 Ag -3.261864 1.372422 -2.940173 Ag -4.526533 2.669973 -0.742472 Au -0.879420 -2.007700 -3.299898 Ag -0.427239 0.795874 -2.762794 Au -2.565801 4.041113 -2.321711 Au 1.940938 -2.572307 -3.110486 Ag 2.429090 0.203511 -2.554435 Au 1.471693 2.234525 -4.342213 Ag -4.091699 -4.118279 -4.019258 Au -4.981291 -0.149576 -1.258329 Au -2.254038 -2.695060 -5.475565 Ag 5.216825 3.717934 2.202970 Au -2.703605 -3.449603 -1.688729 Ag -2.237757 -0.663309 -1.137638 Au -1.765009 2.117134 -0.571244 Au -4.044854 -2.127371 0.484833 Au 0.071881 -4.035793 -1.506522 Ag 0.589259 -1.291683 -0.962797 Ag 1.049293 1.522521 -0.405557 Ag -0.918439 6.324273 1.665969 Au 2.836219 -4.499721 -1.315524 Au 3.400153 -1.841876 -0.782732 Au 3.874168 0.919611 -0.209551 Au 2.914572 2.960334 -2.002547 Ag 0.487030 -3.313958 -5.432110 Ag -0.462054 -1.253666 -7.139811 Au -3.607611 0.632078 1.026998 Ag 6.239804 1.261015 1.131360 Ag 1.887413 0.364560 6.892989 Au 1.935010 4.927473 -3.729483 Ag -5.444366 -2.841484 -1.850183 Au -5.215847 -0.406144 5.336908 Ag -4.526001 -4.857529 -0.023755 Au 0.121709 3.544702 -2.193673 Au -1.762294 -5.416788 0.128469 Ag -1.254450 -2.724255 0.672020 Ag -0.807378 0.067166 1.242222 Au 0.059140 3.989312 0.629758 Au 1.142132 -3.890053 4.681737 Ag 1.009714 -5.986502 0.284814 Au 1.549148 -3.313665 0.858406 Ag 2.041706 -0.549419 1.390907 Au 2.867381 3.383452 0.788672 Au 1.915984 5.356245 -1.005211 Ag -6.752287 -1.617931 0.361607 Ag 4.309285 -3.816139 1.011070 Ag 5.446692 -3.472714 -1.576415 Au 5.258759 3.238581 -0.594836 Ag 4.017194 -4.184851 -3.846011 Ag -4.419993 -2.894158 4.477879 Au 3.583533 0.523599 -5.083079 Au -2.604957 -0.972023 5.642826 Ag 0.550582 4.199346 -6.050334 Ag -0.857506 0.927697 6.818316 Ag 4.388250 5.212913 -2.412106 Ag 4.714425 -0.638125 4.273040 Ag -6.268558 1.571226 3.696055 Au -2.701671 4.503238 0.440766 Ag -2.748714 4.944318 3.249729 Ag -3.195578 -6.097294 -2.196026 Au -1.304742 2.816437 -4.494927 Au 0.959358 2.399997 5.197102 Ag -0.490946 -6.680258 -2.020293 Au 4.791967 -1.098565 1.540077 Au 2.749861 3.784383 3.553399 Ag 4.061958 3.281068 -4.535077 Au -1.371140 -4.697262 -3.802717 Ag -0.855709 5.963129 -1.142922 Ag 5.087490 1.298889 -2.745427 Ag 1.406326 -5.298059 -3.601522 108 energy: -345.753471 eV, Rsuc: 3 Ag 2.089847 4.981314 3.407742 Ag 1.463825 -4.299968 -5.510594 Au -0.971649 -0.583547 4.529134 Ag -0.025290 -3.183767 5.296718 Au 1.325074 -0.795984 6.065615 Ag -4.326951 -3.810184 3.030266 Au -2.568894 -1.783074 2.469650 Au -1.903984 2.046003 3.716949 Ag 0.258004 -2.291947 2.616207 Au 1.696361 0.034672 3.450181 Au 0.734954 2.703455 2.620477 Ag 3.952889 -0.176127 5.005496 Ag -0.499983 0.843514 -7.078118 Au 3.023525 2.368337 4.161315 Au -1.571899 -5.677899 -1.203302 Ag -4.312341 -5.134970 -1.405226 Ag -5.303115 -1.241588 2.250848 Ag -2.823943 4.675257 2.943955 Au 2.331659 4.968104 -2.013217 Ag -0.687987 0.313674 1.857090 Au -3.511443 0.833339 1.660942 Au 0.157337 0.909784 7.794784 Au -0.390115 -5.983606 1.340228 Au 2.877177 -1.693855 1.532770 Ag 1.929366 0.918810 0.744755 Au -0.216154 5.229953 1.825716 Ag -2.312920 6.313186 -2.409074 Au 4.239748 0.656177 2.338344 Ag 0.456324 -1.740623 -6.293363 Au 3.307277 3.252504 1.537475 Au -2.087629 1.149991 6.353116 Au -3.492414 -0.495221 -2.799553 Au -1.630183 1.562078 -3.419516 Au -0.925960 -3.280860 -4.394473 Au 0.713673 0.476196 -4.602746 Au -2.529650 -3.114793 -1.980356 Au -4.373500 2.074551 -3.557111 Ag -2.587127 4.145845 -4.230050 Au 0.256491 -3.692968 -1.858458 Ag -0.697172 -1.059420 -2.655306 Au 0.984826 2.695356 -2.855728 Au 2.894089 -2.556793 -1.249918 Ag 1.940316 0.074284 -2.054828 Au 3.297902 2.431663 -1.244055 Ag -4.604445 -0.104539 -5.301419 Au -5.066402 -0.355304 -0.398684 Ag -6.199513 1.378385 1.517736 Ag -5.972086 2.245464 -1.184738 Ag 1.187801 -6.254640 -1.032175 Ag -2.303061 -0.897962 -0.226887 Au -3.261389 1.700572 -1.031457 Au -1.380491 3.791497 -1.688290 Ag 3.798130 -5.134456 -0.428306 Ag 2.077816 1.910295 -6.485093 Ag -0.431671 1.198381 -0.883431 Ag 0.030386 5.269545 -3.613509 Ag 5.184808 -3.618634 -2.399246 Au -4.069333 4.215023 -1.781373 Au 3.294132 1.568973 -3.997198 Ag -5.282625 -2.545879 -2.123435 Au -1.591596 -4.338638 3.211695 Au -2.662923 -5.202272 -3.634379 Ag -0.732457 3.449543 7.132760 Ag 4.629966 3.868721 -3.160877 Ag -3.770487 0.012540 4.372021 Ag -6.177121 0.039010 -2.925553 Au -1.370673 -3.516190 0.560679 Au -4.120414 -2.963806 0.389121 Au -4.410478 3.416215 0.863299 Ag -2.574831 5.519763 0.247339 Ag 2.339457 -6.580275 1.571060 Au 1.455205 -4.054505 0.690077 Ag 0.528398 -1.466712 -0.095247 Ag -1.642052 2.932074 1.026026 Au 0.001576 5.980058 -0.849121 Au 3.675511 -4.225867 2.252339 Au 5.132843 -2.771900 0.370321 Au 4.257472 -0.214944 -0.424865 Au 0.985954 3.539004 -0.069918 Ag -3.682775 -2.734410 -4.512926 Au 2.591921 -4.699334 -2.983424 Ag 5.137582 -1.955886 3.082226 Ag 6.499295 -0.457561 1.142352 Ag 5.582871 2.126773 0.355402 Ag -2.800901 -2.613542 5.099928 Au -2.740476 1.857945 -5.836367 Au -1.877089 -0.662625 -5.172450 Ag 3.060584 -0.668492 -5.701760 Ag 4.626752 4.695315 -0.449485 Ag 6.511047 -1.284024 -1.559417 Ag 2.348107 4.120493 -4.771896 Au 1.652110 -2.161566 -3.780700 Ag 2.681590 1.518465 6.854609 Ag 5.581245 1.290020 -2.393488 Au -0.505965 4.334084 4.463560 Ag -1.220326 -1.369090 7.162229 Ag 2.321373 5.832932 0.705181 Ag 1.789910 4.058679 6.026274 Ag -3.087633 3.636783 5.581404 Au 1.138867 -4.848545 3.319012 Au -0.231219 2.999404 -5.340213 Au 3.898238 -3.190692 -4.795560 Au 4.262884 -1.043637 -3.195213 Au -4.570632 2.571629 3.438225 Ag -3.155215 -5.550658 1.154359 Au 0.435786 1.773152 5.244916 Ag 2.596328 -2.590964 4.264233 Ag 0.019977 -5.834034 -3.605065 The Cartesian coordinates and energies of global minima of Ag-Au clusters with 1:3 composition up to 108 atoms are given in the following. The number of runs over 100 runs for locating the global minima (Rsuc) was also provided in the following. 60 energy: -200.845720 eV, Rsuc: 15 Au -1.974608 -0.316967 4.657109 Au -1.338364 -1.323685 2.229641 Au -3.372034 1.624414 3.445838 Au 1.336266 -0.546477 2.622891 Au -0.717346 1.429505 2.932766 Au -3.182926 -3.197228 1.351897 Au -2.750312 0.774400 0.971609 Ag -5.420760 1.172467 1.523373 Au -0.688652 -4.018206 2.347198 Ag -0.018267 0.396193 0.334224 Ag -2.199125 3.473167 1.573284 Au 1.988481 -3.356710 2.746795 Au 4.036117 0.112000 2.979469 Ag 2.051813 2.123958 3.253999 Au 3.237361 1.009077 -3.251333 Au -5.085164 -1.285226 -2.635927 Au -1.966968 2.219369 -3.735226 Au 1.422719 -0.822542 -4.119310 Au 0.743101 1.812485 -4.270261 Ag -3.766016 -3.439273 -1.415344 Au -3.234214 0.522854 -1.783188 Ag -2.840599 4.487769 -2.233258 Ag 0.074305 -2.689260 -2.349639 Au -0.549128 0.108991 -2.474613 Au 1.315364 2.087171 -1.568917 Au 2.624771 -3.409266 -1.233818 Au 1.966342 -0.705383 -1.440080 Ag 2.619473 3.748665 -3.454613 Au 1.864937 4.674898 -0.902534 Au -4.623048 -1.168117 0.090886 Au -5.884524 0.894787 -1.238427 Au -0.755806 5.026872 -0.385754 Au -1.283759 -4.246564 -0.299088 Au -1.895495 -1.603457 -0.556124 Au -1.417545 2.491323 -0.963359 Au -4.151780 2.806110 -0.390857 Ag 1.261724 -5.100258 0.588950 Au 0.620770 -2.420708 0.457008 Au 2.698438 1.141738 0.709512 Au -2.484518 -1.758079 -3.289097 Au 3.891715 -4.262229 0.963407 Au 3.274053 -1.611236 0.891878 Ag 5.320120 1.856076 1.140021 Au -0.101212 4.097195 -2.845514 Au 5.192293 -2.616691 -0.740907 Au 0.070883 -2.265308 4.430666 Au 2.706403 -1.550571 4.678494 Ag 4.720517 -2.623047 3.070328 Ag -1.137366 -0.121034 -5.153391 Au 5.863413 -0.868852 1.211566 Ag 0.693776 0.368200 5.146759 Au 3.224067 3.743864 1.225387 Au -3.824083 0.304737 -4.440841 Au 0.582775 3.127464 1.035758 Au 3.965902 2.782928 -1.184812 Ag 3.916895 -1.738639 -3.096692 Au -4.014148 -0.927474 2.810404 Au -4.634415 2.486362 -3.050890 Ag -2.627398 -2.995372 4.112194 Au 4.654782 0.082821 -1.029498 64 energy: -214.779738 eV, Rsuc: 11 Au -1.553007 -1.983049 5.523911 Au 2.228791 3.760713 1.443229 Ag 0.307978 4.776517 3.224081 Ag 4.254857 2.845133 -0.333084 Au -0.041452 0.201665 4.755360 Au -3.783696 -3.958679 1.850550 Au 1.321413 1.811593 -2.959391 Au -1.114486 -4.400057 1.405025 Au -0.986108 3.136640 -3.977608 Au 1.203472 -0.774092 -1.893828 Ag -4.927726 -2.311861 -0.141283 Au 1.890805 4.156257 -1.318276 Au -1.240322 2.627412 4.153275 Au -2.537019 4.639433 -0.554614 Ag 1.002795 0.029616 2.091334 Ag 5.431527 0.257524 0.222676 Au 3.101618 -1.622336 -3.585314 Au 0.761237 -0.409423 -4.656091 Au -1.968499 -4.160574 -3.322364 Au 1.130092 -2.209268 5.146006 Au -3.375150 -1.783993 3.481681 Au -3.874150 -2.363676 -2.741303 Au 1.793608 1.579801 -0.204588 Ag 4.221849 -3.353530 0.838155 Au 1.679200 -4.584631 0.995269 Au -1.834401 0.393431 2.552784 Ag 0.628406 -3.025505 -3.577792 Au 4.557763 -1.073012 2.512010 Au -1.341253 -2.038636 -1.760220 Au -0.064538 5.060730 0.450274 Au -0.254080 2.546799 1.575252 Ag -0.096503 -4.574686 -1.231429 Ag -2.853773 0.476920 5.107508 Au -3.689715 2.275978 3.085897 Ag -4.414357 0.002322 1.534669 Ag -0.802719 0.265389 -0.109749 Au -2.886913 -4.119488 -0.758956 Ag -0.468548 5.376263 -2.345300 Au 0.462347 -2.296076 0.404835 Au 2.713308 -0.176990 4.256081 Au -2.888622 2.150292 0.485982 Au 4.764757 -1.878878 -1.503568 Au -2.241214 4.327430 2.107148 Au -3.439105 -0.129606 -1.157803 Au 1.523857 2.284859 3.723252 Ag -3.203565 2.473759 -2.327875 Ag -1.603261 0.897122 -5.597557 Au 2.265268 -2.490656 2.668311 Au 2.959344 -0.946705 0.301597 Au 3.520120 1.364673 2.015738 Ag 3.256142 0.924949 -4.774584 Au 3.747083 0.586594 -2.015603 Au -3.679926 0.088347 -3.846271 Au 2.436393 -3.238677 -1.347325 Au 0.888009 2.151189 -5.620703 Au 3.694850 3.124272 -3.065077 Au -2.386206 -1.878160 0.856827 Au -0.625811 2.862286 -1.212208 Au -1.750533 -1.704120 -4.478437 Ag 0.625024 -4.555837 3.621868 Au 1.482423 4.287341 -4.060889 Au -1.205682 0.554557 -2.890556 Au -0.583755 -2.112065 3.013178 Au -2.138240 -4.143540 3.965886 68 energy: -228.569251 eV, Rsuc: 10 Ag 0.267961 0.146621 -0.007129 Au 0.103621 0.736672 2.813288 Au 0.107643 -1.982581 1.900473 Au 2.477359 -0.406106 1.722428 Au 1.682372 2.377150 1.096625 Au -1.156867 2.457985 0.903576 Au -2.191484 -0.242275 1.450674 Au 0.284970 -2.582973 -0.927191 Au 2.642696 -0.998439 -1.120922 Au 1.842040 1.784228 -1.747960 Au -0.995900 1.869513 -1.932852 Ag -2.001728 -0.836952 -1.430631 Au 0.448263 -0.442352 -2.841928 Ag -0.060782 1.313830 5.576298 Au 3.302738 3.896245 -0.611481 Ag 4.646384 -0.886127 3.350717 Ag -2.249227 3.501558 -3.762580 Ag -4.580808 -0.602180 2.785392 Au -4.498678 -3.258964 1.847779 Ag 0.288362 -5.190488 -1.803417 Au -4.405962 -5.738324 0.924110 Au 5.542685 2.742051 -1.631503 Au -2.134677 -5.496422 -0.424151 Ag 4.976316 -2.028240 -2.168338 Au -0.815204 1.212743 -4.650484 Au -0.075804 -1.336239 4.624568 Au 2.274579 0.220732 4.444180 Au 1.514793 2.877725 3.846082 Au -2.286679 0.362042 4.146274 Au -2.322701 -2.320216 3.315122 Au 2.573861 -3.547965 -2.077587 Au 4.203652 0.645051 -2.829098 Au -1.303995 2.959103 3.657138 Au -3.368378 1.421721 -0.469775 Au -1.967445 -3.518662 -2.361980 Ag 2.511472 -3.127598 0.803992 Au 3.967874 1.207186 -0.015254 Ag 0.438585 4.110621 -0.828760 Au -4.697267 3.632758 0.362078 Au -2.147716 -2.900801 0.484914 Au 2.228475 -2.366081 3.598387 Au 3.875012 1.812642 2.802413 Au 0.269105 4.501551 2.052114 Au -3.560459 2.053928 2.311949 Au -2.307541 -4.928592 2.326345 Au 0.054316 -4.612087 0.965587 Au 4.828374 -1.424619 0.584234 Au 5.390590 3.289217 1.023539 Au -2.429468 4.066759 -0.999754 Ag -4.236402 -1.794841 -2.844385 Au 0.420079 -3.068227 -3.683214 Au 2.772561 -1.509804 -3.872579 Au -4.594765 3.018226 -2.280445 Au -3.233546 0.864716 -3.350028 Au -1.769855 -1.389395 -4.182920 Au 0.585094 3.315271 -3.625538 Au 6.276428 0.196199 -1.054817 Ag -2.541037 4.678378 1.772245 Au -4.473097 -1.213304 -0.012948 Au -5.487379 0.504830 -1.886745 Au 6.118948 0.742367 1.599355 Ag -0.055677 -4.028517 3.736944 Au 2.003941 1.149093 -4.470620 Au -4.317770 -3.827921 -0.909050 Ag 3.423337 3.343870 -3.376072 Ag 3.111883 4.488016 2.143124 Ag -5.800497 1.125200 0.827580 Ag 0.612424 -1.018509 -5.607388 72 energy: -242.484757 eV, Rsuc: 13 Au -4.957813 -0.939791 -2.209022 Au -4.228649 3.736651 -1.659507 Ag -4.136234 0.040119 3.342731 Au -2.604902 -4.869305 1.100843 Au 0.030595 2.143361 -4.582427 Ag -0.693253 -4.214000 -4.122393 Au 4.541094 -3.803939 2.026175 Au 0.069359 -0.038999 5.841542 Ag 2.882852 -5.130309 0.175246 Au 2.279607 -0.165356 4.183649 Ag 5.723280 -0.459772 -1.255812 Ag 3.105045 4.523359 -1.691953 Au -5.619805 1.428982 -1.091535 Ag -3.945740 -3.032116 -0.559356 Au -2.880760 -2.637361 -3.176033 Ag -4.014922 -0.659948 -4.854922 Au -4.608309 -0.505003 0.565023 Au -1.449049 -0.267598 -3.821552 Au -3.353944 -2.457637 2.207296 Au 1.000685 -4.668731 -1.899830 Ag -5.279065 2.044948 1.610234 Au 0.489828 4.092480 -2.607083 Au -2.696452 2.452682 2.683032 Au -1.709015 -1.283666 4.112639 Au 0.078090 -5.021101 0.653281 Au -1.658375 4.308305 -0.823475 Au 3.495298 -2.616716 4.207715 Au -3.651266 1.385873 -2.955826 Ag 2.573973 -2.384063 -2.744109 Au -1.688999 -4.559924 -1.490327 Au -0.975598 -3.733774 2.932328 Au -3.736832 4.279568 0.917990 Au 4.385660 2.028273 -1.443038 Au 3.372567 3.332182 0.843017 Au 0.690082 -1.845447 -4.840130 Ag 5.031907 -0.354507 3.607197 Au 1.983118 1.060014 1.596932 Au 4.304319 -2.791511 -0.494485 Au 2.584982 2.500029 -3.578073 Au -0.211696 1.129956 3.375502 Au 4.737833 0.895399 1.067789 Au 3.247493 -1.435105 1.778767 Ag 0.189057 -0.194931 -0.271087 Au -2.481199 -0.654366 -1.234460 Au -3.108145 1.843097 -0.092849 Au -1.273669 -2.600197 0.401632 Au -2.018335 -0.099333 1.583606 Au -0.250532 -2.253792 -2.231466 Ag 2.136237 0.481196 -5.525908 Au 3.003461 -0.325920 -0.786554 Au 1.549925 -2.725697 -0.070762 Au 1.670950 2.183092 -0.995619 Au -0.509991 2.362796 0.868735 Au 1.204018 0.139713 -2.950212 Ag 0.484072 -1.388828 2.305432 Ag -0.990479 1.788150 -1.951525 Au -0.582103 2.341215 6.805172 Au -1.833030 -2.203214 -5.676859 Au 1.823611 -3.889079 2.499406 Ag 3.715242 2.198886 3.423636 Au -2.493304 1.656919 -5.424464 Au -0.521709 0.078130 -6.344020 Au 1.505477 2.294194 5.171956 Au -0.874313 3.551420 4.469966 Ag -2.161766 3.754547 -3.593988 Au 0.951897 4.596100 0.111759 Ag -1.201387 4.823158 1.970385 Ag 0.781607 -2.562614 4.841028 Au -2.312077 1.219181 5.138751 Au 1.275468 3.536503 2.687234 Au 3.902555 0.128938 -3.336858 Au 5.911470 -1.585765 1.279892 76 energy: -256.369449 eV, Rsuc: 16 Ag -2.375312 -2.822826 5.148120 Ag 2.496782 -2.109864 4.743689 Au -0.553000 2.503141 1.413908 Au -0.993879 -2.740199 2.724202 Au 3.079233 -3.814847 0.154282 Au 0.676317 5.738361 -1.772225 Au -0.172945 -1.076613 4.907924 Ag -4.132736 1.079627 2.698391 Ag -0.989064 4.925894 2.673946 Au -3.142710 3.480632 1.465127 Au -1.459448 0.018628 2.558026 Au 1.654619 3.895988 2.576653 Au -2.303122 -1.748565 0.414345 Au -2.714520 1.040926 0.237886 Ag -4.958318 -0.693308 0.529117 Au 0.906866 -1.454998 -2.248053 Ag 3.325363 4.836613 -1.903453 Ag 3.876846 2.357941 -3.268736 Ag 0.874744 -5.606690 0.470273 Au 2.851188 -0.258560 -3.880825 Ag 1.770204 -2.850665 -4.502205 Au 1.432221 3.587491 -0.318934 Au -3.385092 3.261099 -1.320523 Au -4.346738 -3.480233 0.726267 Au 1.988356 1.163970 -1.640317 Au 3.495439 -2.464261 -2.269673 Au 0.278897 1.599922 -7.314709 Au -1.796194 -4.604397 0.607678 Au 1.724640 -3.872956 2.603363 Au 1.227593 3.455059 -3.182102 Au -0.446679 -4.483158 -4.025607 Au 0.142871 0.802746 -3.739000 Ag 0.438400 -2.830517 0.288592 Au 1.355367 -4.232545 -2.008869 Au -4.407910 0.716732 -1.915416 Au 2.683745 -1.096055 -0.036764 Ag -3.090003 -3.561028 -3.989454 Au 4.131061 2.550191 -0.420936 Au 0.714747 1.384092 3.694919 Au -0.743871 1.348978 5.992887 Ag -1.471185 4.485613 -3.027566 Au -1.607457 0.477259 -5.828854 Au -3.485027 -4.769736 -1.511719 Au 4.776464 0.321322 1.121170 Au -2.567860 1.884225 -3.641416 Au 3.846103 -2.101395 2.242351 Au 1.273224 -1.098604 2.472621 Au -0.547375 -5.403084 2.920328 Ag -0.026044 -0.032608 0.080744 Au 1.010307 -0.553070 -5.959649 Ag 2.141736 1.376917 1.261998 Au -0.919128 -1.803468 -4.401755 Au 4.541302 0.096014 -1.677659 Au 4.272783 2.753848 2.373116 Au -5.193776 2.122847 0.285152 Au 2.034843 1.958862 -5.361216 Ag -0.751388 2.246208 -1.477268 Ag 0.282046 3.757718 5.027640 Au -1.855925 -0.362529 -2.108213 Au 0.266012 -3.785823 4.888478 Au -0.922067 -5.761916 -1.725672 Ag -3.586723 -0.730886 -4.228400 Au -1.255936 4.724695 -0.158762 Au -3.124320 -4.426976 2.971760 Au 3.443498 0.321891 3.566064 Au -1.354801 -3.095118 -1.878648 Ag 5.311402 -2.135702 -0.150523 Au -2.754792 -0.037767 4.913873 Au 2.888275 2.719978 4.676195 Au -3.654750 -1.747061 2.863732 Au -1.939197 2.467870 3.833986 Au -4.033390 -2.100241 -1.747811 Ag 1.937070 0.452201 5.979299 Au -0.579454 2.991736 -5.229868 Au 3.514764 4.887686 0.875979 Au 0.976806 5.953343 0.888720 80 energy: -270.155154 eV, Rsuc: 15 Au -0.029057 0.086450 5.145299 Au -0.979767 -2.885455 -1.507316 Au -0.154392 3.733508 -5.626930 Au 2.959222 -1.031493 0.367125 Au -1.932587 3.160864 3.484464 Au -4.031532 1.478530 2.902967 Au 1.936294 -3.053939 3.569392 Au -0.780013 -2.156975 3.380858 Au -2.984423 0.970865 0.385749 Ag -2.249526 -1.771231 0.898535 Au -3.298769 3.644768 1.163821 Au 4.065682 3.423417 1.653218 Au -1.457432 0.454380 2.709593 Ag -2.642832 1.007129 5.261788 Au 3.421323 1.334083 3.472698 Au 4.033877 -1.287532 2.934327 Au 2.039865 1.796520 5.776191 Ag -0.669755 2.481159 0.940391 Au 2.553217 -0.796820 5.139257 Au 3.744021 -1.387880 -3.431376 Ag 0.673773 -2.793996 0.881406 Ag -4.284063 -3.374424 1.948938 Au 0.749877 2.200232 3.378602 Au -3.430458 -3.250716 -2.877030 Au -4.989457 -0.599284 1.388204 Au -3.472555 -1.209616 3.567779 Au -1.114485 5.196985 1.645770 Ag -0.066318 -0.198186 -0.162632 Ag 1.291563 -0.464965 2.580821 Au 1.704341 -2.274986 -1.795081 Au 3.120825 4.929012 -0.491030 Au -0.190729 -4.647907 4.302897 Au -0.450747 2.784214 5.745277 Au 2.151055 1.613091 0.904668 Au 0.571325 5.831778 -0.427082 Au 0.139789 4.803305 4.027701 Au -2.769063 -3.788994 4.281358 Au 4.857065 0.845129 1.200117 Ag -5.629809 2.188603 0.794812 Au 2.466153 2.858068 -5.486534 Ag 1.278062 -5.287171 1.979047 Ag -0.229286 -0.614622 -3.193509 Au 2.877652 3.836368 -3.013224 Au 1.076176 3.193349 -1.078345 Ag 3.387377 -4.206457 -3.319416 Au 4.355634 -2.872471 -1.166235 Au -4.737687 -2.287186 -0.677861 Au 2.004396 0.129754 -4.881036 Au -1.523477 -4.410360 1.938174 Au 1.489272 4.320594 1.646235 Au -5.188265 0.412630 -1.203220 Ag 0.292391 4.955825 -3.106791 Ag -1.874124 -5.487642 -2.655872 Ag 2.142862 0.555963 -1.880218 Au -0.321148 -5.269680 -0.342894 Au 0.649021 2.180219 -3.631407 Ag -2.194432 3.623463 -3.661814 Au -1.089759 -3.232344 -4.278630 Au -1.397177 1.699260 -1.835463 Au 0.532447 -2.533053 5.828829 Au -2.025490 -1.708708 5.807818 Au 4.062343 2.440492 -0.958007 Au -3.908356 2.906752 -1.390418 Au -1.601212 4.358423 -0.983323 Au -1.508283 1.288686 -5.035395 Au -3.732474 1.191055 -3.461563 Ag -0.331059 -1.090065 -6.035707 Ag 5.771181 -1.752324 0.858705 Au 1.517456 -2.554990 -4.532891 Ag 2.795986 3.973034 4.144052 Au -2.740050 -1.120184 -4.569352 Ag 4.159626 1.443241 -3.654756 Au 2.324366 -4.711411 -0.655048 Ag -5.227673 -1.239457 -3.351499 Au -2.980832 -4.341580 -0.353937 Au 0.576285 1.463480 -6.716822 Au -2.736524 -0.769802 -1.800807 Au 3.526051 -3.508579 1.412111 Au 0.730376 -4.673794 -2.860621 Au 4.926851 -0.148398 -1.357902 84 energy: -283.889653 eV, Rsuc: 10 Ag -4.824807 -2.102922 1.298841 Au 1.998473 -1.736391 -1.445605 Au 0.054312 2.837419 -0.749560 Au 1.202936 -1.914704 3.409283 Au 2.684827 -1.474803 -6.174714 Au 2.224657 -3.075507 -3.951227 Au 1.502093 -4.333151 4.649482 Au -2.553589 -3.789892 0.787168 Ag 0.341704 5.612755 -0.564403 Au 2.840730 2.656234 -3.632764 Au 1.459153 -3.244834 0.878597 Ag -0.243593 -5.410325 0.229289 Ag -0.841454 -1.620614 1.423563 Au -2.555612 1.553374 -0.375757 Au -0.536278 -4.115821 2.751876 Au -2.335234 0.191416 -2.927871 Au -3.287247 1.365350 4.421170 Au -2.232692 4.368786 -0.181752 Au 1.699563 -4.483613 -1.631309 Au 4.448802 3.536344 0.803769 Ag -0.266863 -0.060490 -0.947998 Au 2.597575 3.965116 -1.146832 Ag 3.667467 -4.834896 0.342684 Au 0.305335 -2.621790 -5.844961 Au -1.998080 2.999109 -2.689760 Au 2.312499 5.073575 1.385165 Au 4.052566 -2.029311 0.529064 Au 3.783297 -0.727888 3.024933 Ag 4.736962 -1.832137 -4.279306 Ag -0.342478 -4.264128 -3.602343 Au -2.611002 -2.625330 -3.057348 Au -4.409041 -3.428467 -1.172945 Au -0.589623 -2.941411 -1.105957 Ag -4.884074 -0.982774 -2.541756 Au -1.301425 1.014398 6.350697 Au 2.487985 -0.242965 -3.744445 Au 2.036655 2.408754 1.206920 Au 4.152215 -3.282587 -1.943470 Au 1.513234 0.918566 3.598792 Au 0.483767 0.094413 -5.801606 Au -2.304469 -4.948322 -1.663634 Au 0.600939 4.276912 -3.100448 Au -2.866128 -1.297697 -0.574590 Au -0.250004 4.104808 1.779300 Au -5.048987 0.390475 -0.053941 Au 2.367995 1.169485 -1.295529 Ag 1.787140 -0.404363 1.058058 Au -0.066371 -1.448036 -3.458739 Ag 0.275596 1.446458 -3.295622 Au 3.452968 -3.486749 2.843138 Ag 1.215695 2.232824 6.018234 Au 0.971767 -0.574742 5.907658 Au 4.892099 0.947360 -4.086863 Au -0.801419 -2.797131 5.196744 Au -2.811174 -2.472085 3.284028 Ag 4.895707 2.317045 -1.659401 Au 1.735999 -5.532810 2.268527 Au 4.551333 -0.529293 -1.771016 Ag 0.806899 2.943564 -5.632008 Au 4.341114 0.786495 0.695747 Au -0.797850 2.583017 4.106843 Au -3.013796 -1.098994 5.723157 Au -1.072632 -0.275797 3.953631 Ag 3.498793 0.526420 5.505227 Ag -2.075859 -1.116352 -5.423599 Au -1.458834 4.440047 -4.917987 Au -1.764190 1.721177 -5.273703 Ag 4.030889 2.125085 3.183908 Au 3.153088 -2.216478 5.274628 Au -4.585827 1.847279 -2.357282 Ag 1.210232 -3.049209 7.097497 Ag -5.322452 1.646883 2.442406 Ag -0.533914 1.279202 1.612756 Au -2.806849 2.906675 2.131331 Au -1.022733 -1.397905 7.487366 Au -3.105435 0.051493 1.948630 Au 2.994158 1.216709 -5.972415 Au 1.697758 3.671554 3.645554 Ag -4.212210 4.642058 -2.184097 Au -4.869591 -0.770384 3.806505 Au -3.901697 3.286966 -4.631332 Au -4.218447 0.648281 -4.786989 Au -4.703162 3.110817 0.124984 Au -1.639848 5.678399 -2.534268 88 energy: -297.841413 eV, Rsuc: 6 Au -2.982205 1.543056 3.889851 Ag -2.603046 -1.306573 3.647852 Au -4.620484 2.784348 2.085716 Au 0.311463 -0.855646 3.476039 Au -0.138700 1.982174 3.740780 Au -3.813450 -2.699565 1.508251 Au -4.305839 0.091628 1.815470 Au 1.126036 3.383523 5.689764 Au -1.012376 -2.316373 1.438923 Ag -1.492438 0.505034 1.710685 Au -1.892678 3.354549 1.982689 Au 1.830278 -1.849457 1.297698 Ag 1.412717 0.986242 1.569984 Au 0.919687 3.811320 1.841799 Au -0.226708 -0.035691 -4.525246 Au -3.084156 -0.512557 -4.394033 Au -3.440661 2.279184 -4.033703 Ag 1.531820 -1.403800 -2.782732 Au -0.678394 2.801784 -4.217783 Au -4.087542 -2.293894 -2.497378 Au -4.553865 0.465236 -2.200413 Au -4.824267 3.155317 -1.880415 Au -1.290241 -1.884814 -2.658339 Ag -1.721898 0.923030 -2.322061 Au -2.158681 3.763922 -2.040931 Au 2.878310 0.058281 -0.680704 Au 1.125949 1.431022 -2.496217 Au 0.624371 4.207181 -2.193747 Au -4.949982 -4.034218 -0.547288 Ag -5.616828 -1.326978 -0.260460 Au -5.839622 1.488180 0.017379 Ag 0.775210 1.731290 -6.404806 Au -2.269769 -3.622951 -0.718062 Au -2.849046 -0.899365 -0.385543 Au -3.190225 1.904435 -0.104609 Ag -3.663191 4.681939 0.208726 Au 0.513430 -3.310054 -0.827782 Ag 0.040123 -0.496822 -0.513550 Ag -0.383454 2.383260 -0.251791 Au -0.843073 5.163930 0.028501 Au 4.895828 -4.015135 0.740145 Au 4.597901 -1.306121 1.085926 Au 2.427270 2.819643 -0.401731 Au 3.652075 4.111747 1.685863 Au -2.205142 6.034878 2.217918 Au -3.282608 -5.374324 1.090084 Au 1.285903 -1.045002 -6.534059 Ag -3.377226 4.321616 4.117685 Au 4.359075 -0.903462 -2.943331 Ag 6.029480 -2.281036 -1.140083 Ag 2.216374 5.228898 3.847373 Au 3.263650 -2.703053 -0.973933 Au 0.525331 -1.134937 7.145276 Ag 1.995190 5.588303 -0.087899 Au -1.990643 1.312576 -6.073762 Au 0.754968 -3.643606 3.169119 Au 1.972145 -4.222881 -3.100368 Au -1.594460 2.942215 5.818750 Au 3.001034 -2.355376 -4.936737 Au -2.525251 -3.227492 -4.619751 Au 5.531099 0.478109 -0.823493 Au -1.805108 -6.282275 -0.969048 Au 2.699947 2.465233 3.618995 Au 0.395939 6.452778 2.082430 Au 3.316953 4.472776 -2.344648 Au 1.625763 0.644356 5.465540 Ag 3.561479 -3.187933 3.037939 Au 3.714609 -5.348855 -1.275572 Ag 0.103009 1.604815 7.565328 Au 3.917739 1.836651 -2.652118 Au 4.617670 -3.625218 -3.172230 Au 4.212858 1.465579 1.387008 Ag -3.576257 -5.057741 -2.756896 Ag 5.155650 3.273857 -0.556875 Au -0.698861 -2.607419 5.292612 Ag -2.053558 -4.122884 3.292673 Au 1.985742 -2.164004 5.171597 Au 0.220359 -2.887933 -4.856016 Ag 0.977162 -6.051595 -1.152944 Au -0.580228 4.803159 4.046930 Au 2.620186 0.434262 -4.700976 Au -0.528442 -5.067969 1.098117 Au -1.223671 0.180804 5.598535 Au -0.792589 -4.655763 -2.947370 Ag -1.508845 -1.429481 -6.549598 Ag 3.217080 -0.351694 3.365973 Au 2.087992 3.157303 -4.341082 Au 2.248851 -4.607475 0.956188 92 energy: -311.756708 eV, Rsuc: 4 Ag -4.717562 -1.151207 -1.077906 Ag -0.676453 3.154214 5.935354 Au 3.273369 2.825818 -3.343750 Ag 2.290828 2.229855 -5.963581 Au 2.219193 -3.098307 -6.232277 Au -2.395407 -5.064758 -2.499028 Au 1.445570 3.388348 4.033104 Ag 0.933621 4.423605 1.379999 Ag 3.322661 -3.530468 1.097414 Au -3.548707 -1.343212 6.258151 Au 5.270893 -0.672298 -3.365628 Au -0.895176 0.325268 -7.292969 Au -2.701773 0.846345 -0.734618 Au -3.944046 -3.861084 -0.664508 Au -3.037035 -2.486323 -2.947964 Au -3.659918 0.270239 -3.317287 Ag -1.023282 4.924517 -2.192327 Au -0.372811 -3.287588 -2.208602 Au -4.143713 -2.150419 1.539004 Au 2.299208 -4.062167 -1.508787 Au -3.823751 4.788399 2.606052 Au -0.610629 2.841222 -0.377891 Ag -4.234314 1.379156 5.977129 Au -4.250516 -0.381907 3.763007 Au 1.195669 -5.378847 0.704217 Ag -1.782494 5.149777 0.706035 Au 1.065885 1.523264 -2.244705 Au -1.628955 2.256597 -2.940968 Au 1.341287 -4.479793 -4.046359 Au -1.409692 -4.741832 0.019531 Au -3.564356 -3.001993 4.081621 Au -1.203819 4.171861 3.316297 Au 4.711695 1.231189 1.086292 Au -0.756023 -5.539818 2.541582 Au 1.181715 -3.720372 2.980227 Ag 0.576728 -0.970380 2.605439 Au 2.569346 1.029240 2.925314 Au 4.332272 -2.091025 -1.151275 Au 2.063240 2.049547 0.350289 Ag 0.979176 -0.140595 7.396482 Ag 3.581352 3.563210 2.164309 Au 3.213421 -1.767858 3.346282 Ag 0.016808 0.071006 0.007432 Au -2.054199 -1.966592 -0.353912 Au -2.699562 2.589625 1.495911 Au -1.482383 -2.948277 2.236387 Ag -2.135950 -0.172234 1.874695 Ag 0.247422 -5.965036 -1.906253 Ag -1.027211 -0.513457 -2.591744 Au 2.723357 -0.759738 0.734115 Au 0.644587 -2.762697 0.377046 Au -0.049554 1.894429 2.242347 Au -2.180455 1.596036 4.116282 Ag 1.690067 -1.315167 -1.864993 Au -1.546393 -1.157762 4.471969 Au -5.243049 3.290459 0.791456 Ag -1.324400 -3.836067 -4.813706 Au -3.283793 3.599072 -1.086856 Au 1.997882 2.318656 6.467752 Ag -4.220155 3.012098 -3.662646 Ag -3.461709 -4.858584 1.951329 Au 0.646208 3.602949 -4.065660 Au -0.401867 2.923774 -6.561309 Au -2.581132 1.624932 -5.512685 Au -2.024114 -1.082488 -5.196345 Ag 4.266708 3.365358 -0.742930 Au 0.651575 -1.838953 -4.460713 Au -1.022038 -2.031423 6.963113 Ag -0.977045 -3.909924 4.848798 Au -0.288447 -2.292084 -6.966134 Au 5.779333 1.931910 -2.669474 Au -3.286075 3.872894 5.039527 Ag 6.299742 -0.104663 -0.795335 Au 3.702861 0.680868 -1.495756 Au 2.700632 0.117845 -4.117322 Au -4.791616 0.608019 1.166669 Au 0.051275 0.909989 -4.813630 Ag 4.284383 -1.203792 -5.979374 Au 3.987570 2.471753 4.722884 Au 1.608535 4.099955 -1.469690 Au 3.349976 -2.659295 -3.739814 Au -4.796129 2.334588 3.356809 Au -1.918207 4.189364 -4.791578 Au -1.647115 0.572434 6.682620 Au 0.465086 0.814102 4.835637 Au 5.230689 -1.434564 1.438803 Au 1.090854 -1.959687 5.215447 Au 5.090620 0.223621 3.599389 Au 4.862622 1.408856 -5.081876 Au -5.182678 1.652659 -1.394174 Au 1.672871 -0.448191 -6.698895 Au 3.076916 -0.006000 5.493686 96 energy: -325.627452 eV, Rsuc: 8 Au 0.681302 0.382591 5.166127 Au -0.133080 -4.051680 1.797376 Au 0.968016 4.772420 1.941267 Au 1.080340 2.114351 2.985209 Ag 2.341137 -5.302913 1.251920 Ag 0.653101 -0.129433 1.274732 Au -3.849487 1.588107 2.323837 Au -3.451973 -2.374234 -3.567764 Au -2.254622 0.698585 -7.049199 Au -1.944486 3.546817 -0.674007 Au 0.256274 -1.843366 3.499208 Ag -4.802501 -0.262684 -2.167400 Au -4.059079 -3.260050 1.656074 Au -1.381807 0.537545 3.214424 Ag -4.498681 -5.484656 -0.004696 Au -1.064559 -0.854837 -3.845087 Ag 3.758432 2.343225 -4.190911 Ag -3.889998 4.245803 1.246274 Au -4.560579 -2.882918 -1.063138 Ag 5.143848 0.783894 -0.894188 Ag 0.146472 0.276836 -1.528535 Au 1.433845 4.223579 4.613567 Au 1.829938 -4.123891 3.802046 Au 2.416666 4.430402 -2.743863 Ag -0.485631 -5.711016 3.978098 Au 4.790816 3.437261 -1.796839 Ag 4.262569 -2.646040 3.558383 Au 2.704263 -0.276514 3.264650 Ag -2.262065 -1.890995 -6.082186 Ag -1.059493 5.353916 3.792876 Ag 0.265413 -2.387914 -0.468873 Au -0.998639 -3.446696 -2.814575 Au -2.292590 -1.311932 -1.302245 Au -3.235174 1.214714 5.079241 Au -1.918804 0.921870 0.430243 Au 2.607748 1.837608 -1.706201 Au 3.103506 1.438502 1.034117 Au 2.696751 -0.799249 -0.664401 Au -0.929250 2.789553 4.926206 Au 1.389394 0.777697 -4.043317 Au -1.435475 3.152597 2.130676 Au -2.390030 1.309594 -2.350353 Au -2.120725 -3.929905 -0.225921 Au 4.486600 -0.371870 5.264232 Au -1.791882 -1.697866 1.504293 Ag 1.072260 2.552848 6.879969 Ag 0.573150 2.546501 0.207307 Au 3.828391 -0.323768 -3.170339 Au 0.081911 2.931025 -2.575371 Au -2.005793 -6.602612 -0.598509 Au 3.401026 3.637166 2.737679 Au -4.341152 4.434754 -1.562676 Ag 0.289924 -1.279871 7.373889 Ag -3.554560 2.818357 -5.780927 Au 0.457828 5.180563 -0.885013 Ag 2.439104 1.281201 -6.552990 Au -4.354847 1.974675 -0.443409 Au -3.337582 3.667816 3.977573 Au 2.915688 4.155313 0.013854 Au 4.644008 -3.614710 0.890521 Au 0.142371 -0.327681 -6.324530 Ag 0.312522 -2.961295 -5.282613 Au 2.272663 -1.990621 5.495761 Au -0.157415 -6.719832 1.350001 Au -1.139608 1.780845 -4.819763 Ag 5.061582 1.298521 3.038070 Au 1.445783 -4.591031 -3.269650 Au 1.458942 -1.864623 -2.977354 Ag -0.885736 -6.174201 -3.108572 Au 3.071133 1.974349 4.970098 Au 2.762569 -3.647834 -1.064131 Au 2.642776 0.234351 7.042405 Au 2.285665 -2.508397 1.563143 Au -2.442299 3.974636 -3.465179 Au 4.651474 -0.950058 1.307727 Au -4.245615 -0.652505 0.622334 Ag -3.783062 -1.048716 3.429606 Au -0.111069 -3.457084 5.624560 Au 4.997643 -2.049729 -1.267994 Au -1.435010 5.660977 1.010483 Au -2.125600 -3.404612 3.707782 Au -3.299294 -4.912020 -2.468114 Ag -2.058553 6.125734 -1.703443 Au 2.571216 -1.275073 -5.405987 Au -4.696139 2.372130 -3.235063 Au 1.263770 3.405535 -5.086818 Au -1.733821 -1.196020 5.406358 Au -0.052565 5.418855 -3.621811 Au -2.505663 -5.562011 1.981368 Ag 3.834272 -3.102127 -3.630244 Au 5.257348 3.047355 0.802182 Au -0.071238 2.272820 -7.250456 Au -1.297420 0.993949 6.935985 Au 0.380690 -5.208041 -0.835228 Au -1.157146 4.330695 -5.863470 Au -3.530342 0.216697 -4.670376 100 energy: -339.653778 eV, Rsuc: 5 Au -2.776037 -4.570548 5.327510 Au 0.246825 -1.735211 3.004092 Au -0.787347 3.526105 -1.283278 Au 4.831563 -0.940557 1.341303 Au 4.070893 0.539124 -5.752227 Au 1.553053 -3.883325 -0.916534 Au -4.454690 2.443857 1.770169 Ag -4.732222 -0.007977 0.332791 Au -1.299834 6.066561 1.420659 Au -2.663799 -2.280746 6.668018 Au -2.050602 -0.842640 4.464254 Au -4.579250 -2.491758 1.738767 Au -2.113063 -3.311161 3.023707 Au -2.332600 1.632932 0.216572 Au 3.072704 -1.995319 -5.689182 Au -0.858370 -3.057900 -2.238745 Au 2.622457 2.720112 -4.891407 Au -3.021499 4.341259 0.223232 Au -4.636049 -2.492923 -1.088692 Au 4.125333 1.780015 1.358490 Au 0.050077 2.172428 -3.776074 Au 0.926136 5.385594 0.024964 Au 0.103056 -4.155575 1.513171 Au -1.682445 -4.189794 -4.520356 Au -0.678587 4.877476 -3.766844 Au 1.787186 2.646639 2.852926 Au 3.984927 -2.270245 -0.973226 Ag 0.142728 0.755900 1.525677 Ag 3.095093 -3.598411 -3.330947 Au -4.753496 2.403014 -3.788023 Ag 1.556285 -1.434046 -2.320197 Au -2.417987 -0.875864 -1.219598 Au -0.938248 -0.606257 -3.649715 Au -4.722726 -0.027591 -2.494206 Au -4.639175 2.460463 -1.074587 Au 1.107114 6.571675 -2.477230 Au 1.731695 2.661549 0.044259 Au 3.967670 -5.002187 -0.988621 Au -2.126916 1.632077 3.054573 Au 2.583117 1.287981 -2.399361 Ag -2.832616 4.371704 3.080834 Au -2.455857 1.571068 -2.601724 Ag 0.043209 -1.700983 0.113359 Au 2.562921 -0.081895 2.835186 Ag -2.258088 -0.849910 1.627105 Au 2.498074 -0.080536 0.028607 Ag -0.005259 0.782536 -1.307974 Au 4.096627 -0.848543 -3.435095 Au 1.751935 3.950847 -2.427016 Au -2.314652 -3.343291 0.185449 Au -0.607270 3.503675 1.533195 Au 2.840366 1.362346 5.227095 Ag -1.465107 6.221706 -1.352541 Au -1.977200 1.663991 5.835676 Ag -0.581892 -5.549169 3.837800 Au -2.249531 -5.780236 1.560905 Au -3.146357 4.263361 -2.605736 Au -2.333501 2.961167 -4.975021 Au 2.472875 -2.533614 1.400614 Au 0.302747 -6.823562 1.362893 Au -0.461340 -3.057563 5.306202 Ag 4.938888 -3.746461 1.320267 Ag 3.372570 4.522452 1.367097 Au 1.796634 5.333514 -4.764725 Au 0.737745 -1.285758 -6.938259 Au -0.463931 3.492818 4.408274 Au 4.200451 3.183557 -1.113516 Ag -3.351583 0.258896 -4.983587 Au 4.910945 1.875161 -3.565168 Au 2.608142 -5.342358 1.340852 Au 2.115837 3.976917 5.184771 Ag 1.930058 -1.401275 5.256359 Ag 1.021819 5.361970 2.890487 Ag 1.846204 -3.943346 3.774112 Ag 0.183788 3.525790 -6.175386 Au -4.337867 -4.871295 3.091422 Au 3.331329 5.762380 -1.163150 Au -4.545359 -4.839361 0.379142 Au -1.692521 -1.883223 -5.903736 Ag 5.030737 0.466092 -1.099300 Au -0.799128 0.817217 -6.067233 Au 0.613014 2.202336 6.583988 Ag 5.088642 0.466033 3.759728 Ag 0.651071 -5.230873 -3.217828 Au -3.259506 -2.202600 -3.528726 Au 0.270525 0.751074 4.359250 Au 0.647983 -2.785432 -4.667801 Au -4.343670 -2.465440 4.511651 Ag -0.431709 -0.535449 6.740310 Ag 1.757599 1.304873 -7.169427 Au -0.786250 -5.527515 -0.798776 Au -4.260779 2.347765 4.501927 Ag -3.170846 -4.695911 -2.138867 Ag 4.231146 4.608980 -3.549377 Au 4.255750 3.136821 3.738941 Au -4.469300 0.001746 3.187541 Au 1.590752 0.038177 -4.714158 Au 1.747061 -6.574946 -0.916703 Ag -4.217568 -0.027014 5.997621 Au 4.078274 -2.214138 3.586091 104 energy: -353.571229 eV, Rsuc: 2 Ag -0.947070 -0.543715 -0.184980 Au -1.186345 2.116822 1.101379 Ag -0.369390 -2.804967 1.451250 Au 1.695104 -1.952457 -0.307496 Ag 1.394935 0.650686 0.919937 Au -0.004623 6.488795 -3.634746 Au -3.015226 -1.391119 1.584954 Au -0.668627 -3.147699 -1.392109 Ag 0.236692 1.740557 -1.407847 Au 0.118828 4.546320 -1.750745 Ag -3.728205 5.402933 -0.789080 Au -3.262107 -1.736323 -1.277414 Au -2.287008 3.120212 -1.269705 Au 0.165269 3.771412 5.304335 Au -4.631800 -5.825993 0.811101 Au 3.269873 0.936701 3.044204 Ag 1.074935 6.293454 0.279044 Ag -1.870413 3.689450 3.351166 Au -5.180754 -0.770976 3.025770 Au -2.479265 -6.424894 -0.769275 Au -2.190505 -3.301355 5.909062 Au 5.999570 3.562196 0.098158 Au 3.011815 -2.193692 -2.758186 Au 4.946458 4.564393 -2.162282 Au -3.002940 -4.323708 -2.448568 Au 0.097895 -5.035962 3.123071 Au 1.955648 -1.604400 2.548099 Au 1.642177 1.468614 -3.903007 Au -4.991569 2.826613 -1.069893 Au -1.308500 1.414609 4.935987 Ag 1.875986 -4.510484 -1.499166 Au 5.159047 1.863413 -1.968010 Au -2.314677 5.131551 -3.221181 Ag -3.765242 2.622141 -3.620480 Au 0.583813 1.611260 6.875884 Au 1.206005 0.028761 4.745060 Au 3.751214 2.150114 0.490078 Au -0.908882 4.795978 -5.549687 Au 0.671444 -3.409346 -3.838746 Au -2.731544 -3.958674 0.356199 Au 2.157342 -4.173066 1.373305 Au -3.195794 -2.431988 -6.018937 Au 1.234117 3.536766 0.640239 Au -3.247527 1.191647 2.834799 Au -2.744121 -1.030595 4.452978 Ag 0.298289 -4.619591 5.937012 Au 6.249404 0.821924 0.389715 Ag 3.145786 3.810569 2.762903 Ag -4.726394 -3.003857 4.700087 Au -5.444704 -1.082234 0.289733 Au 2.946860 0.238566 6.777309 Au 2.842975 0.359834 -1.573068 Au 2.638336 3.211127 -1.878078 Ag 5.048432 1.173678 5.134858 Au -3.523283 -0.005480 -4.851099 Ag -4.976665 0.268708 -2.306315 Ag 5.350228 -0.971705 -1.703635 Au -2.168742 0.554687 -2.537372 Au -1.312200 6.741802 -1.269448 Ag -5.266055 -3.648852 -0.912499 Au -0.567861 -5.576917 -2.517955 Au 4.125884 -3.192011 -0.347149 Au 5.716551 -0.398262 2.889854 Ag 4.003863 2.945843 -4.342637 Au -3.441505 0.857414 -0.016770 Au -0.467748 -2.277737 -6.134995 Au -0.143193 -2.460106 4.301549 Au -1.999789 -5.733125 4.758106 Au -4.388875 -5.510405 3.463037 Au 3.775463 -1.343015 4.671329 Ag 0.489561 -0.845686 -2.641815 Au 0.717048 2.305999 3.150487 Au 5.597249 2.319577 2.549238 Ag -5.713877 1.481955 1.388539 Au -2.464542 -3.600039 3.183175 Au 0.541946 5.003524 2.819553 Au -5.042562 -3.319091 1.904670 Ag 2.482303 5.996526 -2.259010 Au 1.741376 -2.184016 6.308048 Ag -1.673078 -4.540856 -4.903571 Ag -0.786704 -0.886312 6.543258 Au 2.870514 1.118521 -6.268152 Ag -4.651477 -2.326260 -3.612634 Ag -0.703693 -0.188768 2.683796 Au 0.511048 2.527327 -6.232241 Au 2.360702 -3.777038 4.157401 Au 0.630354 -0.000035 -7.302387 Au -2.178689 -6.190564 2.011253 Au -2.093642 -0.324191 -7.198518 Ag -2.307424 2.285804 -6.123585 Au 3.976836 -0.687135 0.780113 Au -1.862856 -2.034631 -3.704818 Au 1.465620 4.270034 -4.272235 Au 3.592340 4.922214 0.132790 Au -0.706713 0.262550 -4.954707 Au -3.681811 3.420623 1.195846 Au 1.866886 -1.156431 -5.108482 Au 2.569147 2.496380 5.265177 Au 4.402752 -2.895748 2.424629 Au 4.072972 0.118267 -4.004260 Ag 6.447732 -1.998797 0.733238 Au -0.174768 -5.380098 0.268870 Au -0.906628 2.801351 -3.764486 Au -1.319012 4.890203 0.751828 108 energy: -367.846546 eV, Rsuc: 3 Au -1.697096 -1.489824 5.885643 Ag 1.561962 -1.011037 1.308368 Ag 0.300001 1.946763 -2.190016 Au -0.031311 -1.199760 3.661045 Ag -4.202950 -5.768150 1.906818 Ag 0.298524 -0.798465 -1.293676 Au -3.733125 0.530679 1.290138 Au -4.868434 -4.028586 -0.240644 Au 4.925108 0.461612 4.276842 Ag -2.075085 6.091835 -2.833977 Au -3.029373 -3.863477 6.166327 Au -4.322837 -3.668430 3.785670 Au 0.136189 -3.429788 1.651470 Au 0.136624 4.111937 -0.268415 Au 0.698930 -4.948161 -4.982728 Au 0.483584 -0.237930 -4.102881 Ag 5.010205 2.998947 -2.965561 Au -2.238444 5.613419 -0.046488 Au 5.043216 0.299587 -2.102882 Au 6.277995 -2.041200 -1.326300 Au 2.741078 1.374002 -3.506764 Ag 2.767869 4.074543 -4.393719 Au 2.836892 -1.210634 3.834743 Au 0.441176 -2.938990 -3.180606 Au -1.906355 1.284576 -3.819155 Ag 6.056107 2.186556 2.342693 Au 1.385689 -3.594005 4.197101 Au 4.154815 -3.691742 -1.984808 Au -1.498107 1.153014 2.984898 Au -4.516482 2.323956 -0.853826 Au 2.759067 -1.333534 -2.654806 Au -1.169618 -3.222279 -0.873174 Au 1.196448 3.310867 4.978805 Ag -5.732479 -2.236685 -2.255427 Au -3.989311 0.645207 -5.430485 Au 5.018938 0.830695 -4.801949 Au 2.574572 3.543250 -1.611153 Au 3.009385 -3.399625 1.928933 Au -2.410663 5.021139 2.712481 Au 2.550393 6.117864 -2.397412 Ag -0.056282 6.269593 1.630494 Au -2.075142 3.485059 -1.934807 Au -3.564962 -1.654233 -0.642374 Au 6.130475 0.084623 0.401663 Ag -1.330792 -1.041704 1.078075 Ag 5.268198 -1.701641 2.422005 Ag -2.138411 0.765525 -1.050353 Ag 2.596716 0.847705 -0.728357 Au 3.646774 2.793462 3.701469 Ag 5.180443 -1.850950 -3.943427 Ag 0.121245 1.402133 0.637605 Ag 1.206197 -1.483273 6.129894 Au 0.504899 2.477465 -4.994695 Au -0.041655 3.566288 2.515485 Au -5.780593 -0.066258 -0.419470 Au -1.941762 -1.405968 -2.965008 Au -4.337254 4.916383 -1.611820 Au 4.702037 5.085234 -1.027755 Au 0.171998 6.626361 -1.195068 Ag 0.645914 0.318522 -6.830851 Au 2.912938 -0.792647 -5.409566 Au -3.098425 0.870304 5.199219 Au 1.735886 -3.188263 -0.647077 Au 3.821051 0.652480 1.827455 Au -1.347315 -5.808749 2.062309 Au -0.270272 5.523764 4.358783 Au -5.205906 0.303357 3.580132 Au 4.597637 4.504931 1.618635 Au 5.301479 -3.788371 0.481539 Au -1.730081 -0.846651 -5.726696 Au 0.328800 4.645417 -3.089394 Au -1.746614 1.818864 -6.439863 Au -1.806274 3.908994 -4.665547 Au -4.543395 4.390650 1.025081 Au 0.661654 -2.379575 -5.874252 Au -1.665598 3.275349 4.782152 Ag -0.244516 0.946357 5.575235 Ag -4.238850 2.890950 -3.648540 Ag 3.120736 -5.508471 0.023655 Ag -4.530010 -1.542803 5.630911 Au 1.386908 1.186732 3.185042 Au -1.493703 -3.567970 3.914220 Au 0.265207 -5.550427 -0.209532 Ag 2.241152 5.176960 3.085706 Au 2.407256 3.025041 1.179152 Au 2.864993 -3.444450 -4.473672 Au -2.276221 2.935271 0.845072 Au -4.357599 0.177037 -2.747264 Au 2.922215 1.835136 -6.137169 Au -0.135473 -5.868755 4.546831 Au -2.595664 -5.514783 -0.416394 Au -3.377908 -3.772622 -2.509651 Au 4.873074 2.464294 -0.195872 Au -4.070615 -1.903852 -4.521488 Ag -5.216067 -1.897468 1.699081 Au 2.401008 5.699643 0.284002 Au 2.629124 0.962020 5.556709 Au -3.875195 2.675233 3.175524 Ag -0.987137 -5.373022 -2.752932 Au 1.868456 -5.218215 -2.535240 Au -2.858180 -5.884829 4.372553 Ag -6.049920 2.022419 1.489555 Au 3.952574 -1.537768 -0.086015 Au -2.805097 -3.436736 1.440808 Ag -1.768311 -3.545213 -4.875309 Au -2.966634 -1.244902 3.377942 Au 1.445847 -5.689290 2.323279 Au -0.328160 -3.827842 6.353060 The Cartesian coordinates and energies of global minima of Ag-Au clusters with 3:1 composition up to 108 atoms are given in the following. The number of runs over 100 runs for locating the global minima (Rsuc) was also provided in the following. 60 energy: -174.495214 eV, Rsuc: 8 Ag 0.284331 -0.094234 0.460852 Au 0.365295 -0.141453 3.197924 Au -0.325513 -2.496583 1.654546 Au 2.379893 -1.462048 1.600794 Au 2.237215 1.436843 1.634934 Au -0.548065 2.189022 1.742809 Au -2.136759 -0.248504 1.754914 Au 1.123950 -2.395711 -0.816870 Au 2.720238 0.053555 -0.827623 Au 0.880415 2.310179 -0.767578 Au -1.824196 1.288771 -0.654458 Au -1.675093 -1.618649 -0.752927 Ag 0.243107 -0.067207 -2.268878 Ag 0.446328 -0.184052 5.874667 Ag -0.918565 -4.833102 2.818863 Ag 4.421272 -2.789846 2.724029 Ag 4.142763 2.919571 2.792690 Ag -1.367508 4.408527 2.998767 Ag -4.495512 -0.392520 3.017392 Ag 2.013063 -4.578333 -2.122056 Ag 5.070280 0.106918 -2.142922 Ag 1.469946 4.619563 -1.974871 Ag -3.938201 2.602243 -1.815235 Ag -3.602540 -3.078366 -2.005341 Ag -1.063794 2.331737 -5.741041 Ag -0.246320 -2.549930 4.414433 Ag 2.468562 -1.510764 4.360795 Ag 2.327012 1.393620 4.397515 Ag -0.473388 2.148642 4.503289 Ag -2.063960 -0.291284 4.514228 Au 3.475308 -2.193090 -2.099059 Ag 3.300627 2.422595 -2.100742 Ag -1.243433 3.674916 -1.987073 Au -3.748520 -0.242974 -1.926944 Ag -0.830066 -3.891929 -2.096643 Ag 3.261059 -3.759121 0.293019 Ag 4.686575 1.579622 0.327876 Ag 0.039473 4.595642 0.507608 Ag -4.526947 1.228641 -4.183548 Ag -2.282452 -4.028942 0.432406 Ag 1.776916 -3.875455 2.801760 Ag 4.347875 0.067952 2.786278 Ag 1.407211 3.733234 2.931827 Ag -2.984950 2.042408 3.042590 Ag -2.762061 -2.655941 2.949888 Ag 0.516077 -4.802212 0.349429 Ag 4.831043 -1.351863 0.282081 Ag 2.852516 3.835350 0.406739 Ag -2.668355 3.578617 0.603785 Ag -4.385947 -1.557272 -4.227314 Ag 1.070082 -2.378652 -3.622467 Ag 2.675972 0.044549 -3.630526 Ag 0.771949 2.361229 -3.584970 Au -1.902630 1.255021 -3.416721 Au -1.764231 -1.562517 -3.521314 Ag -2.577634 -0.049425 -5.725240 Ag 0.126455 -0.076945 -5.040283 Ag -4.122592 -1.760210 0.515247 Ag -2.975734 3.583073 -4.240919 Ag -4.277840 1.107093 0.599591 64 energy: -186.611516 eV, Rsuc: 12 Ag 2.299488 3.721633 2.665497 Ag -2.448913 2.299611 -4.712881 Ag -1.806696 1.098987 5.397312 Ag 2.111347 -3.660385 4.060584 Ag 0.852929 0.618471 6.108287 Ag -3.321908 -2.657385 2.748621 Au -2.901979 0.077253 3.047297 Ag -2.467188 2.864870 3.355370 Ag -0.592282 -3.249098 3.446575 Au -0.145515 -0.410669 3.757019 Au 0.268656 2.342173 4.040295 Ag 1.539026 -2.514411 -5.070540 Ag 2.575183 -0.889160 4.422720 Ag 2.915484 1.896079 4.720967 Au -0.602260 0.506486 -3.698401 Ag -1.408526 -1.083202 -1.479676 Ag -0.982154 1.744082 -1.175272 Au 1.222235 -1.359270 -2.604010 Au 1.645900 1.477225 -2.276612 Ag -3.523322 -2.394476 -0.078114 Au -3.106701 0.436321 0.244061 Au -2.672634 3.177364 0.552180 Au 0.454187 -2.969517 -0.407124 Ag 0.902104 -0.129844 -0.071485 Ag -0.594211 4.536608 -0.818366 Ag 0.784068 -4.151473 -2.911642 Ag 3.505735 0.961932 -0.098337 Au 1.303029 2.720147 0.267272 Ag 0.461035 -2.134787 5.792514 Ag 3.856663 3.740456 0.211602 Ag -4.688476 1.923950 1.960510 Ag -4.885489 2.243035 -0.831944 Ag -1.633333 -4.238777 1.010996 Ag -1.234447 -1.447867 1.347128 Ag -0.814029 1.379478 1.654439 Ag -0.412954 4.182791 1.973856 Au 1.089221 -4.590309 1.639168 Au 1.507587 -1.919005 2.028105 Au 1.929471 0.917155 2.357150 Ag 2.623559 -4.636992 -0.719325 Au 2.021304 4.155968 -1.881603 Ag 2.374373 3.036941 -4.411858 Ag 4.449295 1.952508 2.356152 Ag 1.683925 5.464816 0.511475 Ag 3.648511 -3.628734 1.724193 Ag 4.074675 -0.834561 2.048202 Au -0.999076 -2.241420 -3.986295 Au -3.245223 0.769684 -2.565830 Ag -1.798277 -3.882495 -1.824143 Ag -5.265202 -0.499647 -1.187819 Ag -5.109926 -0.816895 1.633119 Ag -2.861764 3.533493 -2.221000 Ag 0.051049 -5.710212 -0.652362 Ag -0.208718 3.361422 -3.375185 Ag -0.283058 -0.699719 -6.156892 Ag 4.184773 2.543781 -2.336958 Ag 3.346157 -3.030388 -2.967989 Ag 3.786315 -0.257068 -2.664571 Ag -2.220021 -1.636859 5.103306 Ag 3.084916 -1.878299 -0.418557 Ag -3.620589 -1.999571 -2.914144 Ag -2.832050 -0.434973 -5.052724 Ag 0.122318 2.051307 -5.831835 Ag 2.012403 0.251438 -4.782477 68 energy: -198.548669 eV, Rsuc: 7 Au 0.113415 1.531665 4.035395 Ag 0.341920 1.452858 -5.572889 Ag -2.413686 2.361127 4.877045 Ag 2.823101 1.259410 4.505313 Au 2.000953 1.579778 1.914221 Ag 4.722970 1.283407 2.360066 Ag -4.639189 -1.124431 2.244890 Ag 1.575200 2.800213 -3.433849 Ag -3.547963 -3.554244 3.152520 Au -2.284059 0.196936 3.147273 Ag -0.976098 3.983376 3.159050 Au -1.242448 -2.254580 4.011293 Ag 4.891765 -0.943096 0.579797 Ag 1.990104 -4.454948 -1.244380 Au -0.140725 0.557614 -3.028098 Ag -0.655424 -0.376929 -0.407341 Au -1.738355 2.171462 -1.300165 Ag 2.140740 -0.651876 0.116853 Ag 1.076312 1.883845 -0.791572 Au -1.701607 -2.795950 -1.332379 Au -3.190457 0.527608 0.490051 Ag -4.235189 3.016953 -0.389781 Au 0.424537 -2.933836 0.501069 Ag -0.787840 1.852138 1.380537 Ag -1.892242 4.326487 0.491539 Ag 3.177700 -3.158857 0.970538 Ag 5.361449 -0.019987 -2.017189 Ag 4.166612 -1.305923 -4.206956 Au 2.625230 0.251741 -2.539876 Ag -4.243339 -1.930657 -0.453742 Ag 2.460437 -3.486095 -3.830730 Ag 1.120224 -0.947375 4.917038 Ag -3.196400 -4.385380 0.426092 Au -2.104440 -2.024341 1.399698 Au -3.320922 2.643965 2.257320 Ag -2.245779 0.592288 -4.833711 Ag -1.053755 -4.488676 2.293705 Ag 0.278555 -0.674391 2.277526 Au 3.833011 1.578475 -0.265498 Ag 0.927036 4.093382 1.009788 Ag 1.295051 -3.173181 3.162193 Ag 1.459978 -5.337887 1.374106 Ag -1.373193 -0.085800 5.753170 Ag 3.065263 -0.951773 2.799433 Ag -3.697796 -1.384490 4.907923 Ag 3.689915 3.733306 1.514647 Ag -0.172787 -4.348856 -3.086218 Ag 6.491701 1.303906 0.188247 Ag 2.792522 4.070453 -1.150180 Ag -5.259136 0.543679 -1.320483 Ag -2.798964 -5.035533 -2.295747 Ag -3.823852 2.175416 -3.131304 Au 3.638135 -2.201698 -1.660599 Ag -1.214019 -1.891473 -3.966927 Ag -3.800900 -2.598387 -3.141672 Ag 5.490943 3.692982 -0.634402 Ag -5.635629 1.368754 1.390007 Ag -0.019200 4.360687 -1.682611 Au -2.779068 -0.253556 -2.238150 Au -1.202207 2.950350 -3.819960 Ag -2.740941 4.591690 -2.225405 Ag 1.783146 3.693453 3.647737 Au 0.935323 -1.984758 -2.126278 Ag 1.388605 -1.048022 -4.749313 Ag 3.122232 1.142335 -5.072490 Ag -4.744700 1.081062 4.023408 Ag -0.670200 -5.281068 -0.464632 Ag 4.338424 2.435256 -2.864958 72 energy: -210.795622 eV, Rsuc: 11 Ag -3.853772 -0.072403 -2.609942 Ag -0.297816 -0.683294 -5.896516 Ag -5.282199 -0.972210 1.977108 Ag -3.095649 1.799722 -4.633148 Au -0.914795 -2.546554 -3.900276 Ag 1.708636 -5.975497 -1.610124 Ag -2.409508 3.702161 3.319363 Ag 2.188707 3.935275 -1.099016 Ag 0.069193 5.378179 -2.283195 Ag -2.548837 5.046115 -1.441600 Ag 3.681907 -0.968959 -3.055192 Au 3.593921 1.854202 2.839422 Ag -3.979197 2.725307 -2.109492 Ag -4.460807 -1.966825 -0.524710 Ag -1.775200 -1.600656 -1.371355 Au -1.129425 0.237750 -3.441094 Ag -0.951637 4.683688 -4.886086 Ag 0.812925 -4.738054 -3.950062 Ag -0.964990 -6.305429 -0.780094 Au 2.658285 -3.483061 -2.287238 Ag -3.269770 3.255673 0.608989 Ag 1.355412 3.408625 -3.810996 Ag -1.191733 1.710003 1.806135 Ag -3.572880 -3.206354 1.870814 Ag 2.322829 3.850212 4.301381 Ag -1.063797 -1.248460 5.672963 Ag 1.632860 0.594384 -4.316408 Ag 3.943597 -2.677109 2.067560 Ag 1.755535 -2.251135 -4.708190 Ag -1.839718 -5.061632 -3.125292 Ag -1.789577 -5.359250 1.717967 Ag 3.553286 -4.696252 0.056006 Ag 5.509125 0.365540 -1.383441 Ag -1.775797 5.529276 1.268860 Au -1.718695 1.191545 4.499475 Au 2.266159 -0.465361 2.159449 Ag 0.335404 1.081833 6.327229 Ag 4.582005 -2.194766 -0.665021 Ag 3.474279 1.863323 -2.562416 Au 0.940015 1.526531 3.672117 Ag 4.260328 2.372310 0.146365 Ag 4.946824 -0.113352 1.331283 Ag 0.129988 -0.338690 0.329109 Ag -1.976440 1.199503 -0.876097 Au -1.323459 3.018776 -2.876074 Au -2.658851 -4.141540 -0.631271 Au -2.662061 -0.671921 1.188247 Au 0.000357 -3.814057 -1.463540 Ag 0.776756 1.554243 -1.758942 Au 2.905619 0.022278 -0.552585 Au 1.905337 -2.520356 0.185719 Ag 1.549284 2.050364 0.943085 Au -0.536426 3.601303 -0.232227 Ag 0.974048 -1.255907 -2.230152 Au -0.884477 -2.867062 1.054935 Ag -2.929364 -1.044810 -5.063959 Ag 0.900478 -5.039951 0.941515 Ag -4.652420 0.853399 -0.036841 Ag 2.921158 4.366807 1.650094 Au -0.522968 -0.812412 3.029889 Ag 1.261116 -3.012356 2.903481 Ag -0.327357 3.518137 5.129886 Au -0.483011 2.047286 -5.315951 Ag -3.874922 1.360185 2.682704 Au 0.244590 4.056319 2.450851 Ag 4.276835 -0.581085 4.008009 Ag -3.570723 -2.905508 -3.046718 Ag 0.856421 5.857481 0.438339 Ag -3.206231 -1.126929 3.874419 Ag 1.617809 -0.971755 4.852072 Ag -1.423833 -3.343887 3.736740 Ag 3.007313 1.417103 5.493682 76 energy: -223.002835 eV, Rsuc: 15 Ag -4.436477 0.383866 -2.142740 Ag -3.227736 5.088449 -1.467292 Ag -4.173435 -0.325948 2.474614 Ag -1.392719 -4.671497 0.706626 Ag 0.585996 3.744893 -4.216894 Ag -3.862899 -4.168070 -0.529824 Ag -0.226363 3.897451 2.891903 Ag 3.546907 -1.887983 4.617327 Ag 3.449879 -5.158357 0.350752 Ag 1.071662 -2.362181 -5.746343 Ag 4.614349 -0.134470 -3.310895 Ag 4.958212 -0.976679 2.363804 Au -2.466200 2.472980 -1.909300 Au -1.995955 -2.165117 -0.301213 Au -1.215529 -2.300345 -4.186755 Ag -5.464687 1.198388 0.411095 Au -2.813109 0.557531 0.155906 Au 0.690947 -0.267366 -3.985787 Ag -3.352726 -3.020262 1.978952 Ag 3.925436 4.108990 0.338278 Au -3.549666 3.212552 0.610460 Ag 2.249253 3.963634 -1.970999 Au -2.222348 1.747764 2.640614 Au -0.840445 0.239640 4.630197 Ag 0.947541 -4.776868 -0.876028 Au -0.535367 4.511929 -1.706335 Ag 2.971897 -0.311493 -5.538209 Ag -2.128278 4.316921 -3.946917 Au 2.714977 -2.201229 -3.487145 Ag -1.565959 -4.227754 -2.151421 Ag 1.671716 -3.922389 4.442737 Ag -1.629575 5.274240 0.786325 Ag 4.882172 -0.530211 -0.444789 Ag 1.154352 4.741328 0.523911 Au 3.031267 -3.082912 2.161284 Ag 3.090474 0.713518 3.674363 Ag 2.542831 3.279797 2.614986 Ag 3.260770 -4.709568 -2.460498 Au 2.599930 1.781984 -3.767602 Ag 1.074415 2.367112 4.954841 Ag 4.283903 2.034150 -1.504517 Ag 5.308405 -3.112208 0.575856 Ag -0.016117 -0.040618 -0.065439 Ag -1.670428 -0.214818 -2.362622 Ag -0.796003 2.650512 0.377022 Au 0.554518 -2.663497 0.952383 Ag -1.413196 -0.957703 2.174527 Ag 0.386002 -2.181194 -1.878003 Ag 0.311673 1.882972 -2.157086 Ag 2.493716 -0.521535 1.152113 Au 2.890000 -2.673267 -0.650566 Au 2.011750 2.124632 0.135401 Ag 0.585129 1.201962 2.435993 Ag 2.358607 -0.070001 -1.677144 Au 1.111688 -1.435199 3.441727 Ag -4.883796 2.355714 2.903736 Ag -2.755523 -1.772861 4.496301 Ag -4.679388 -1.522648 -0.063408 Ag 5.134521 -2.678692 -2.233829 Ag 0.790386 -4.234067 -3.722278 Ag -0.841836 -3.522932 3.250149 Ag -3.567840 -2.310193 -2.620965 Ag -3.508217 0.911425 4.973428 Ag -0.927402 -0.433504 -6.214627 Ag -0.574395 1.322142 7.016657 Ag 1.151559 -5.136892 1.964127 Ag 0.970278 1.623773 -5.987502 Au -1.342515 1.683223 -4.436166 Ag -2.976028 4.360979 3.112071 Ag 1.605981 -0.214565 5.902019 Ag -5.134381 3.065201 -1.664785 Ag -3.230362 -0.378924 -4.668550 Ag -4.022123 2.280535 -4.170549 Au 4.336638 1.571215 1.306174 Ag -0.265412 -2.244222 5.700453 Au -1.615303 2.848835 5.025909 80 energy: -234.954129 eV, Rsuc: 4 Ag 0.018058 0.084029 -0.269519 Ag -1.241257 0.294328 2.266734 Ag 0.387961 -2.030295 1.615873 Ag 2.568191 -0.303332 0.923876 Ag 0.958859 2.012396 1.599753 Au -1.628015 2.419810 0.403356 Au -2.837790 -0.114253 -0.095991 Ag -1.186917 -2.422169 -0.749614 Au 2.404897 0.347552 -1.876364 Ag 0.752332 2.651492 -1.199049 Ag -3.148018 3.637433 -1.576106 Ag -1.591197 1.358059 -2.233831 Au 0.793443 1.614168 -3.833633 Au -0.879689 -1.810900 4.124187 Ag 2.271295 1.819514 5.276655 Ag 0.683212 0.618558 -6.441013 Ag -3.643567 -4.651334 1.239645 Ag -4.404077 1.119730 -2.104342 Ag 1.959392 3.898511 3.381637 Ag 0.392725 -4.683162 -1.458105 Ag 4.658663 0.681575 -3.427703 Ag 1.538385 5.162831 -2.118089 Ag -3.971767 -3.630322 -3.228120 Ag -0.526939 -3.834429 5.950486 Ag 0.070342 -0.973821 -2.884023 Ag 0.731602 -4.096403 3.482221 Au 1.345174 -0.081425 3.495913 Ag -0.272523 2.218312 4.169763 Ag -2.452449 0.481874 4.799066 Ag -3.656364 -2.041613 4.275124 Au 1.686335 -2.256836 -0.948323 Au 3.075013 2.905724 -2.789955 Ag -0.006286 -1.985643 -5.505650 Ag 4.224183 4.157451 1.806186 Au -2.800209 -1.179319 -2.728033 Au -0.787099 2.766749 -5.686176 Au 3.301743 2.283185 -0.009995 Ag -2.774198 -2.178947 -5.328564 Ag -2.810191 1.369917 -6.829652 Au -3.994652 -2.603524 -0.602368 Ag 2.947030 -2.404821 2.835156 Au 3.506401 1.632308 2.765497 Ag 3.843362 -0.441645 4.624072 Ag -4.064917 0.064931 2.431481 Au -2.471748 -2.222711 1.761930 Ag -0.851665 -4.541146 1.116038 Ag 4.011772 4.791369 -0.928913 Au 1.744216 4.527742 0.636049 Ag -3.123314 4.640446 1.029432 Ag -5.526761 -1.408088 -2.597182 Ag -0.795632 4.935229 -0.517030 Ag 3.200451 -4.457355 -1.590057 Ag 1.476864 4.120309 -4.759803 Ag -0.841491 3.949404 -3.201185 Ag 4.185882 -2.552594 0.241915 Ag 1.979571 -4.280421 0.908925 Ag 0.430415 -1.951349 7.749104 Ag 5.778595 1.918276 1.159246 Ag 1.601537 -3.263618 -3.561881 Ag -5.197898 -2.453834 1.902790 Ag 3.034019 1.908289 -5.387778 Ag -2.107586 -4.263966 3.621213 Ag 5.081691 -0.595702 2.086954 Au 1.605935 -2.139322 5.284699 Ag -2.801337 2.594547 2.899544 Au -1.523822 0.264082 -4.811873 Au -1.222586 -3.403893 -3.387276 Ag -2.427907 -4.857668 -1.285523 Ag -5.566601 -0.396523 0.027525 Ag -2.069551 -1.609367 6.596287 Ag 2.364878 -0.671759 -4.526274 Ag -4.373890 2.159263 0.541369 Ag -4.304274 0.066238 -4.731937 Ag -3.127084 2.572052 -4.273389 Ag 3.960391 -1.910310 -2.511419 Au 0.079621 0.056441 5.921512 Ag -0.591415 4.300689 2.212387 Ag 2.530486 -0.293669 7.077717 Ag 5.569844 2.554197 -1.576447 Au 4.847922 0.038478 -0.669133 84 energy: -247.151377 eV, Rsuc: 6 Ag 0.233427 -1.937647 0.556400 Au -0.462468 -2.788670 -2.045275 Au -1.054413 -3.101332 2.820683 Ag 4.361997 -0.239299 -2.620959 Au -0.757820 3.367841 1.633585 Ag -4.505694 2.773441 0.282086 Ag 2.872261 -2.467392 1.621393 Au -1.716307 -3.958318 0.229246 Au -1.862383 1.929494 -2.717504 Ag -2.419167 -1.334667 -0.468273 Au -2.281242 4.102533 -0.773138 Ag 1.555487 4.776481 0.556468 Ag 0.213008 2.820541 -0.989378 Ag -1.754672 -0.467614 2.133414 Au 2.821025 2.291600 0.040962 Ag 4.741617 -2.131523 -0.513954 Ag 0.562887 0.901107 1.096221 Au 0.431027 3.287088 -3.745644 Au 3.145634 0.344592 2.145501 Au 1.788603 -1.395636 -3.060106 Ag 2.181110 -3.333978 -1.002879 Au -3.639351 -2.523579 1.771719 Au 1.881015 2.822707 2.651864 Au -2.196106 -0.853708 -3.235013 Ag -1.143562 -6.508221 0.926548 Ag -2.092677 1.447770 0.057271 Ag -0.968435 5.964397 0.797680 Ag -0.119795 0.011667 -1.524047 Ag 2.513839 -0.504471 -0.473153 Ag 3.993533 -2.954497 -3.137464 Ag 3.478712 -1.579814 4.233305 Ag 0.868775 -4.566920 1.303739 Ag 0.915345 3.348362 5.229647 Au 2.141073 1.439207 -2.547482 Au -3.178817 -3.373357 -2.204481 Ag 0.577474 5.247828 3.156618 Ag -0.466265 -5.638051 3.545248 Ag -0.720746 -3.601879 5.511353 Ag 2.461048 -2.421920 -5.501737 Ag 5.061681 0.652779 0.054168 Ag -4.843267 -1.508635 -3.416276 Ag -3.955292 -0.467825 3.825753 Au 0.087935 0.535103 -4.271534 Au -1.381825 -1.016529 4.844225 Ag -5.101493 -2.009107 -0.650371 Ag 0.743542 -0.557297 -6.699243 Au -0.416429 1.467239 3.693453 Ag -4.190932 0.565544 -1.645783 Ag -0.038537 0.911135 6.356600 Ag 5.346708 -1.210861 2.115621 Au -3.019445 1.999279 2.650825 Ag 3.389034 5.088696 2.633926 Ag -1.969359 -0.366137 -5.951975 Ag -3.250839 -3.082206 4.459745 Ag 1.089101 2.206582 -6.194820 Ag 4.701817 2.647646 2.087572 Ag -1.697372 3.900860 4.194737 Ag 1.173864 -1.543584 5.863947 Ag -4.260330 3.223313 -2.495463 Ag 4.651863 2.518247 -2.043332 Ag -1.297493 -4.761553 -3.749183 Ag 0.880560 -1.037429 3.158317 Ag 2.856874 0.309963 -5.003307 Ag 4.356509 4.505121 0.026604 Ag 3.681439 3.209468 4.690867 Ag -4.380339 -4.583459 0.058983 Ag -0.075570 5.445660 -1.826553 Ag -4.445378 0.086102 1.141518 Ag 3.143211 3.057334 -4.484673 Ag 2.472973 4.267219 -2.068805 Ag 4.946839 0.767896 4.155669 Au 2.195694 0.892677 4.696298 Ag 1.462447 -4.184839 -3.596323 Au -0.242446 -2.251048 -4.745897 Ag -1.629234 2.421349 -5.437259 Ag -2.524870 -5.957847 -1.496286 Ag -3.177842 4.636395 1.850284 Ag 1.533561 -3.654857 3.887399 Ag -2.945107 -2.859481 -4.958339 Ag 0.192163 -5.378320 -1.324214 Ag -2.040368 4.533149 -3.551286 Ag -3.880075 1.042867 -4.392664 Ag -2.993251 -5.105464 2.478032 Ag -2.609699 1.450697 5.338577 88 energy: -259.339011 eV, Rsuc: 3 Au 0.541195 1.200365 4.456041 Ag -1.594983 -2.189467 3.657045 Ag -1.571463 0.491984 2.642779 Ag 0.853890 -1.030639 2.712055 Ag -3.411104 2.120161 4.067690 Ag -1.215579 -4.364845 1.846469 Ag -3.652988 -2.833878 1.772220 Au -3.609128 -0.214574 0.792522 Au 1.183298 -3.231452 0.947776 Ag 0.888032 1.708948 1.688573 Ag -2.370595 -3.879877 -5.599271 Ag 3.079182 -1.912846 4.209944 Au 3.057051 0.743251 3.181990 Ag 4.487726 2.944767 2.212972 Ag 1.506669 2.342013 -3.759491 Ag 0.037885 0.151997 -2.565322 Au 1.223009 2.124961 -1.037803 Au 1.682565 -1.804063 -3.740679 Ag 3.627198 3.037762 -1.852723 Ag -2.464313 -3.770664 -0.661749 Ag -2.428983 -1.073284 -1.630498 Au -1.076578 2.803934 -2.369585 Ag -0.002965 -2.600668 -1.558147 Ag 1.192776 -0.553354 -0.042635 Ag 1.069814 4.591999 -1.999765 Au 2.867355 -2.449983 -1.245046 Au 2.867423 0.257833 -2.204651 Ag 0.121816 4.993947 4.959174 Ag 0.860425 -3.671499 3.686849 Ag -4.860042 -2.192848 -0.724242 Au -3.547886 1.594691 -1.457966 Au -3.010931 2.576580 1.248649 Ag -0.005555 -5.243639 -0.580263 Au -1.251647 -1.772174 0.897894 Ag -1.193252 0.986986 -0.129614 Ag -0.551402 3.801420 0.257127 Ag 3.383340 -4.091283 2.389647 Au 3.403349 -1.459411 1.418086 Ag 0.504823 5.419919 2.248868 Ag 0.152410 0.807612 7.166232 Ag -3.019189 4.287009 -0.989801 Ag 5.561387 0.324823 1.882274 Au 3.382113 1.217489 0.393908 Ag 5.792442 2.051242 -0.372999 Ag -3.631622 -3.069347 -3.207263 Ag 3.221759 -3.680384 -4.970915 Ag -4.816109 -0.452754 -3.017581 Ag 1.612463 2.998900 6.231678 Ag -4.801686 4.087684 2.613469 Ag -2.388667 5.241119 1.769330 Ag 2.695849 0.318840 5.951774 Ag -3.433477 3.307372 -3.692561 Ag -4.011716 -0.621373 3.549289 Au 0.418986 -3.710057 -5.232553 Ag -1.001576 -1.794495 -6.799091 Ag -6.012658 -1.239550 1.695240 Ag -5.409433 3.166055 -0.053180 Ag -2.224926 0.769680 -6.614440 Ag 1.200398 -5.805457 1.894938 Ag 2.841453 -5.079690 -0.273321 Au -3.449192 -1.297026 -5.349062 Ag -4.638538 1.250356 -5.227447 Au -1.183837 -1.909048 -4.056290 Ag -2.687390 4.785841 4.518432 Ag 2.375370 3.961710 0.659359 Ag 1.848026 -1.752285 -6.482940 Au -5.311477 1.403964 2.090740 Ag 5.531071 -2.296968 2.849331 Ag 0.511554 -1.430161 5.466446 Ag 5.095324 -0.706877 -0.768449 Ag -5.957407 0.455091 -0.535826 Ag -5.813562 2.195964 -2.774517 Ag 5.042065 -3.354769 0.214536 Ag 3.114252 0.289309 -4.924234 Ag 4.450731 -4.274758 -2.452894 Au 1.974805 3.438733 3.511843 Au -2.351095 0.723191 -3.863694 Ag 0.246989 0.244348 -5.322984 Ag 4.499244 -1.663851 -3.425510 Au -1.222132 2.753835 5.766145 Ag 4.118678 2.524010 4.970212 Ag -1.207466 -4.591793 -3.137092 Ag 1.648717 -4.517624 -2.819947 Ag -1.897412 0.076308 5.408498 Au -0.949753 3.247860 3.102065 Ag -0.990583 2.791644 -5.083202 Ag 5.186702 -0.093437 4.621586 Ag 5.268692 1.068644 -3.014452 92 energy: -271.528833 eV, Rsuc: 5 Ag -0.299557 -2.816102 -0.489566 Au 2.361090 -2.525708 0.449588 Ag -6.088472 3.134244 0.825171 Ag 1.082347 4.104946 -0.918578 Ag 0.276592 2.380297 -5.187540 Ag -4.714707 -4.201635 0.886347 Ag -5.882013 -1.033474 -2.628306 Ag 5.626093 0.062888 2.960283 Au 5.697860 1.404073 -1.769098 Au 4.101287 -0.505210 -0.655785 Ag 2.194391 -3.776803 5.130132 Au -0.434745 -2.167001 -3.261114 Au 1.285803 -2.196332 3.073003 Ag 2.145047 1.547516 -0.131338 Ag -4.136867 -1.931392 2.443714 Au 0.269010 -1.802826 5.620118 Au 3.861506 -1.828409 4.033562 Ag 4.810313 1.829126 0.847407 Ag 3.600775 -1.588490 -3.296536 Au -1.395819 -2.519020 2.106602 Ag -2.174946 -4.166508 -2.117686 Ag -0.556322 -1.540360 -5.991766 Ag 3.881129 3.483901 -1.261238 Ag 4.536759 0.403609 5.512611 Ag 0.183094 -5.494592 -1.082679 Ag 0.025766 4.409102 1.692168 Ag -0.444876 -4.104437 4.200044 Ag 5.295020 0.394454 -4.385973 Ag 0.908050 0.458817 7.105336 Ag -3.054561 -4.412228 3.163669 Au -4.100022 0.262580 -0.971999 Ag 0.614637 -4.506172 1.608708 Ag -5.788830 -1.698420 0.117945 Ag 1.691019 -2.893009 -4.904104 Au -1.454721 0.350421 -4.069755 Ag -5.176924 0.627690 1.638097 Au -1.705234 2.400874 2.830091 Ag 0.418291 1.745058 -2.431860 Au 1.062271 1.904615 2.517572 Ag 6.216952 -1.235793 -2.254490 Ag 0.000561 -4.819017 -3.790963 Au 1.849208 -3.559602 -2.158547 Ag -4.412266 2.944895 3.101384 Ag -2.288759 -3.451893 -4.821612 Au -3.428317 2.593068 0.504786 Ag -3.469095 0.415467 3.948035 Ag 3.373571 -0.892266 -6.034784 Au 3.196615 1.187191 -2.743513 Ag -4.203679 0.920022 -3.722225 Ag 6.646923 -0.202451 0.308185 Ag -0.686822 -0.145257 3.579167 Au -3.079742 -2.286916 -0.165170 Ag 1.461988 -0.821143 -1.628373 Ag 4.916547 3.090097 -3.854024 Ag -0.645744 2.078568 0.223576 Ag -5.092874 2.789922 -1.786689 Ag 1.150762 0.472444 -7.040999 Ag 3.267083 -4.124716 2.539663 Au 0.003428 2.165123 5.062419 Ag -3.326834 -0.975403 -5.599206 Au 1.291385 -0.163591 -4.379357 Ag 3.029461 -0.173173 1.949183 Ag -6.748702 0.837013 -0.689931 Ag 3.704841 2.146292 3.464713 Ag 2.782658 3.821229 1.379483 Ag -2.483863 2.859518 -4.793987 Ag -4.884918 -3.529883 -1.843568 Ag -2.701805 2.686642 5.380058 Ag 2.589791 2.396353 6.034129 Ag 2.776121 -5.164392 -0.098127 Ag 4.488581 -3.230858 -1.180946 Ag -2.427705 0.053892 1.324889 Ag -2.384294 -2.132985 4.706226 Ag -2.723311 4.872030 1.989981 Ag 0.386890 -0.490877 1.003485 Ag -1.679111 0.187168 6.172470 Ag -2.023506 -4.821138 0.620667 Au 1.958160 0.151381 4.555115 Ag 2.183972 3.689030 -3.540587 Ag 2.840823 -1.512159 6.605428 Ag -1.348299 -0.270819 -1.311413 Au -1.714089 4.507566 -0.605139 Ag 4.986652 -2.207645 1.425786 Au 3.003191 1.730434 -5.372185 Au -3.193298 -1.630002 -2.922091 Ag -1.622258 0.965674 -6.710445 Ag 1.699453 4.117462 4.004450 Au -2.354419 2.281088 -2.083591 Ag -0.622305 4.261902 -3.168208 Ag -4.383292 5.069211 -0.254275 Ag -1.044080 4.622715 4.293378 Ag -3.351764 4.732502 -2.829457 96 energy: -283.634248 eV, Rsuc: 7 Au 1.256236 1.272324 4.054972 Au -1.045330 -0.433825 4.757394 Ag -1.763865 4.759144 2.895974 Au 1.518140 -1.577965 4.086612 Ag 0.943810 4.105255 3.972687 Ag -1.598523 -5.289924 3.952554 Au -2.602051 0.808409 2.772525 Ag -3.983630 3.028332 3.565040 Au -0.884691 -2.843133 3.027579 Ag -0.055739 -0.331063 2.171850 Ag -0.356958 2.530942 2.092851 Ag 4.346550 -2.361229 1.210831 Au 2.448658 2.793994 1.952492 Ag 3.765493 4.304687 3.770204 Ag 1.085271 -1.302174 -3.068428 Au -1.199377 -3.028046 -2.440156 Ag -0.451300 0.986751 -2.291455 Au 1.395552 -3.541578 -1.301026 Ag 3.372396 3.594492 -3.419493 Ag -3.555266 -3.305319 -0.783316 Ag -2.694130 -0.752379 -1.625639 Au -3.011271 2.147448 -1.721708 Au -0.957471 -3.810275 0.349693 Ag -0.098613 -1.315045 -0.529515 Au 2.182651 3.638791 -0.874608 Ag 2.925746 -5.693597 -2.049796 Au 2.743241 -1.054490 -0.732087 Ag 4.943579 3.851898 -1.012879 Ag -3.265573 -4.033834 2.017933 Ag -5.164415 -1.893796 1.280665 Au -4.247716 0.577213 0.414064 Au -2.952841 3.109310 0.997933 Ag -1.712844 -6.229137 1.240440 Au -2.466815 -1.563107 1.121333 Ag -1.551711 0.907137 0.231314 Au -0.602139 3.356127 -0.665019 Ag 0.592771 -6.021519 -0.417478 Ag 1.494792 -2.600445 1.392487 Ag 1.188510 1.206778 0.029241 Ag 3.521113 5.145401 1.051277 Ag 5.493665 -0.794363 -0.889107 Ag 2.777790 -0.075789 1.988571 Au 3.945818 1.442833 -0.149415 Ag 2.614676 -3.553365 -3.824110 Ag -1.970660 -5.529196 -1.557389 Ag 5.559178 0.205988 1.816527 Ag 0.418335 5.690330 -1.526192 Ag 6.664058 1.758716 -0.242365 Ag 0.673355 -5.136305 2.311211 Ag 0.554244 3.420034 -3.253617 Ag -5.680373 2.791371 1.189555 Ag 3.004530 -2.893627 5.979717 Ag 2.517092 2.799854 5.870760 Ag 0.536186 -1.733876 6.641900 Ag -5.309861 0.489786 2.962287 Ag 4.304649 -1.382548 3.936881 Ag -3.526525 0.702686 5.292289 Ag -1.329493 2.426920 4.707116 Ag -0.660387 2.013420 -6.860397 Ag 2.225681 -1.318464 -5.629444 Ag -4.330571 5.252848 1.776605 Ag 5.145716 1.479687 -2.651160 Ag -1.999184 5.560408 0.129092 Ag 3.019864 -4.825014 0.606528 Ag -2.230860 -4.653870 -4.297936 Au -0.344296 -0.738972 -6.607489 Ag 4.100380 1.515802 3.909828 Au 2.387345 1.227430 -2.503958 Au 5.131815 2.985422 1.712192 Ag 3.931446 -1.057409 -3.274517 Ag -2.069398 4.581256 -2.622570 Au 0.731100 0.929660 -4.786659 Ag -2.864526 0.347067 -6.259593 Ag -2.503594 -2.447622 -6.096601 Ag -5.723671 1.791806 -1.573556 Ag 1.732201 3.225010 -5.786878 Ag 0.312375 1.109514 6.597122 Ag -4.127024 0.467465 -3.684466 Ag -1.778774 -2.978968 5.617858 Ag -4.446384 4.355884 -0.951191 Ag 0.009204 -3.049536 -5.016540 Au 0.696607 -3.999733 4.906502 Ag 0.339350 -5.239564 -3.196402 Ag 0.689924 4.981160 1.216097 Ag -1.895475 2.194467 -4.342256 Ag 2.817597 -0.037160 5.973181 Au -1.530217 -0.778386 -4.181497 Ag 3.508973 1.184845 -5.024603 Ag -5.424423 -1.079719 -1.480472 Au 4.086290 -3.244078 -1.455280 Ag -3.456220 -1.684160 3.711860 Ag 1.822415 0.858139 -7.318590 Ag -3.754998 -2.419550 -3.564667 Ag 3.032969 -3.863568 3.355787 Ag -6.889976 0.268745 0.563912 Ag -4.440172 3.313734 -3.641799 100 energy: -296.127279 eV, Rsuc: 11 Ag 1.789572 -2.177559 -2.567219 Au 0.758092 3.212849 2.722523 Ag 0.352778 -6.163005 2.617379 Ag -0.510831 3.274097 5.182165 Au -1.080807 1.148124 3.420144 Ag -1.867351 -3.509941 4.613029 Au 0.416296 0.661063 5.669003 Ag -1.336430 -1.343334 6.390526 Ag 3.360918 4.257774 2.843967 Au -0.822149 -3.305669 -2.770764 Ag 1.262976 -4.358459 -4.279920 Ag -5.384298 -1.016829 2.639514 Ag -2.922214 -0.908659 4.092325 Ag 1.393622 -1.852283 6.228374 Au 2.790691 -4.733628 -1.959639 Ag 0.221859 1.024290 0.894386 Ag 4.827778 1.523292 -3.350021 Ag 0.704772 3.631704 -0.126485 Ag 2.353545 -0.028302 -0.754116 Ag -2.816323 -0.846022 -5.135729 Ag -2.604427 -5.309114 -2.036545 Ag 3.248391 5.157070 -2.677121 Ag 1.256047 -1.595003 1.433802 Ag -3.268682 -3.463567 -4.057742 Au -0.092550 -1.466813 3.948792 Au 3.357167 -2.631728 -0.210457 Ag -2.752698 -1.278452 -2.328564 Au 4.393305 -1.095739 -2.365930 Ag 2.843741 2.123635 1.058300 Ag 5.902217 -1.519883 -0.021495 Ag -3.911228 -5.202509 0.438320 Ag 1.748728 0.581584 3.223523 Ag -1.323775 6.050434 -2.431071 Ag 2.726537 3.015457 -4.514920 Ag -4.739239 0.748941 -1.879523 Ag 4.306883 -0.627908 -5.073992 Ag -1.611523 -1.030388 1.584339 Au 2.269524 0.432625 -3.567655 Au -3.563298 0.999437 2.014888 Au -2.133145 -3.205869 -0.247916 Ag 2.291242 2.727241 5.009644 Ag 0.183045 1.484407 -1.963855 Ag -2.277202 0.897583 -0.514007 Au 3.295979 4.685246 0.025854 Ag 0.705931 -3.719197 -0.389482 Ag -5.976014 0.848997 0.634732 Au 4.342768 1.635309 3.368600 Ag 1.291250 5.298096 4.433614 Ag -6.477366 -1.351391 -1.137992 Ag -3.441701 -3.083746 2.274754 Ag 3.244713 0.158963 5.537749 Au -0.341973 -0.682820 -3.794755 Au 3.881033 -0.482558 1.623792 Au -4.546882 -3.286864 -1.568092 Au -0.613675 -3.639065 2.132546 Ag 1.162498 6.204195 -1.101244 Au -4.176174 2.904042 -0.065619 Ag 0.862077 -4.033794 4.457374 Ag -1.829404 3.910909 -4.275802 Ag -2.307239 1.783726 -6.048612 Ag 5.322270 -0.865888 3.925611 Ag 5.402682 3.214815 1.249772 Au -1.800410 3.515681 -1.497898 Ag -2.376926 -5.642406 2.781007 Ag 4.957663 1.065417 -0.577030 Ag 2.205255 0.885562 -6.265521 Ag 1.744789 -1.747369 -5.370470 Ag -1.714793 3.033561 1.323789 Ag 6.375840 0.629752 1.824702 Au 2.816336 2.612737 -1.757638 Ag 1.243273 5.768171 1.656961 Au 0.125909 1.890709 -4.738840 Au -1.248019 5.595508 0.267351 Ag -0.856609 -2.859115 -5.468378 Ag -5.427801 2.979433 2.380613 Ag 4.277497 -5.171421 0.294789 Ag -0.301772 -1.138464 -0.961992 Ag -3.624427 5.027874 1.684181 Au -2.278808 1.337905 -3.348693 Ag 2.770696 -2.037082 3.786737 Ag 0.645153 4.095760 -2.960781 Ag -3.693383 5.459327 -1.057189 Ag -2.347378 1.227065 5.852867 Ag 1.681170 -6.284556 0.132123 Au -1.118888 -5.701993 0.334885 Au -4.090483 -1.190829 0.197399 Ag -0.379901 -0.212368 -6.496787 Ag -5.861988 -3.193736 0.848030 Ag 2.250287 -4.190037 1.976495 Ag 5.354122 -3.650690 -1.796776 Ag -4.832236 1.118111 4.416262 Ag -3.016176 3.159812 3.832415 Ag -4.204358 3.333120 -2.857259 Ag -1.154597 5.207776 3.064323 Ag 0.176975 -5.845292 -2.175643 Ag 4.852797 -3.027429 2.101291 Ag -5.204694 -1.455467 -3.626960 Ag -4.674324 1.171831 -4.641610 Ag 3.863397 -3.240998 -4.099159 Ag 5.324484 3.694226 -1.530654 104 energy: -308.099550 eV, Rsuc: 5 Au 3.045126 -1.638195 -3.228245 Au 2.831929 2.401311 1.992956 Ag 4.667598 -0.736598 3.830204 Ag 0.176155 2.590520 5.227571 Ag 0.367888 1.197894 2.739885 Ag -1.665513 -4.599031 4.212315 Ag 4.869069 -2.105260 1.400176 Ag 0.459011 -0.034714 6.365869 Ag -1.267595 -2.229943 5.785122 Ag 2.089122 -5.606460 3.073440 Au -1.924954 2.624362 -4.120496 Ag -4.659369 -1.036575 2.256283 Au -1.978402 -2.087901 3.079956 Ag 1.008166 -6.505600 -2.166493 Ag 3.941531 -4.215154 -3.740845 Ag 1.251193 1.114714 0.026110 Ag 3.630211 2.135063 -4.724024 Au 1.516095 3.932196 -0.020865 Au 3.712874 2.280889 -0.694233 Au -2.168191 -1.349175 -5.062536 Ag -3.487335 -3.551797 -3.908349 Ag 5.265463 3.511414 1.260696 Ag 2.171447 -2.804344 0.517698 Ag 4.489240 -0.509069 -5.255281 Au 0.644853 -1.366563 3.933661 Au 4.360590 -3.148749 -1.198319 Ag -1.806244 -2.005089 -2.370827 Ag 3.988148 -4.758023 1.211819 Au 5.023404 0.729769 1.336748 Ag -0.512005 -6.328852 2.252054 Ag 3.582037 -5.783235 -1.354941 Ag 2.584463 -0.435722 2.066530 Ag 6.210463 -0.929470 -0.760022 Ag -0.184423 4.914926 -3.587623 Au -3.251813 0.361573 -2.962664 Ag 5.759964 -2.031398 -3.287289 Ag -0.072900 -1.166431 1.201088 Ag 1.736831 -0.043026 -5.289452 Ag -2.322461 0.457539 1.863473 Ag -0.487214 -3.540673 -0.347781 Ag 2.468612 0.923414 4.574638 Ag 2.153338 1.008174 -2.690823 Ag -1.403361 0.382297 -0.839608 Ag 3.483227 -0.544538 -0.646291 Au 1.746262 -3.875679 -2.075799 Au -4.177371 0.472650 -0.287994 Ag 0.833056 2.609037 -4.758687 Au 0.427891 -2.354235 -4.087759 Au -4.554780 -1.905789 -1.786935 Au -2.394089 -4.421009 1.519619 Au 0.555198 3.995250 2.673536 Ag 0.026285 -1.719663 -6.713939 Au 2.880711 -2.961539 3.238039 Ag -3.183998 -4.310794 -1.194205 Au 0.239424 -3.702837 2.387869 Au -1.848479 2.786058 3.325366 Au -2.870183 2.724520 -1.447936 Ag -0.936990 -4.648932 -2.916984 Ag -0.905543 0.895243 -6.199183 Ag 3.939526 5.056634 -0.761253 Ag 6.419728 1.854043 -0.769291 Ag 5.129510 3.389732 -2.753999 Ag -0.077348 2.664162 -2.014843 Ag 2.716786 -1.683374 5.657493 Au 4.917649 0.592627 -2.760720 Ag -1.244867 -3.909174 -5.586018 Ag 2.609101 -2.682978 -5.751513 Ag -0.981574 2.767663 0.673618 Ag 2.667019 3.769113 4.406594 Au 2.383398 3.809052 -2.719670 Ag 3.040435 5.191789 1.962375 Ag 1.308827 -4.922888 -4.597791 Ag 0.528904 6.260378 1.130212 Ag 4.905295 2.086813 3.715535 Au -3.717905 2.819847 1.284160 Ag -4.207246 1.384476 3.801775 Ag 0.838351 -1.270420 -1.521416 Ag -2.021916 5.149458 1.862601 Ag -0.478572 0.282037 -3.548909 Ag 0.977095 -3.876321 5.065885 Ag 1.430656 6.131037 -1.607236 Ag -1.106412 5.084299 -0.896553 Au -1.575164 0.325101 4.563870 Ag -1.207066 -6.197721 -0.431738 Au 1.389367 -5.485461 0.370040 Ag -2.727063 -1.900563 0.336402 Ag -3.807632 -1.210372 4.978323 Ag -5.007021 -3.392797 0.691837 Ag -4.213272 -3.591632 3.400966 Ag -5.979264 0.423236 -2.392560 Ag -6.414977 -1.027902 0.030441 Ag -6.029597 1.376665 1.576498 Ag -3.902511 5.041029 -0.311017 Ag -5.604147 2.816030 -0.849011 Ag -2.960598 4.922889 -3.034977 Ag -4.663886 2.689001 -3.559801 Ag -4.905095 -1.231049 -4.456477 Ag -3.613109 0.994307 -5.602851 Ag -4.044689 4.259529 3.711123 Ag -2.630161 2.613069 5.875680 Ag -5.908206 4.248190 1.588683 Ag -2.322827 0.074431 7.075730 Ag 1.241055 6.214187 3.913304 Ag -1.224244 5.035075 4.628210 108 energy: -320.351611 eV, Rsuc: 3 Au 3.294301 -1.447106 -2.926525 Au 4.117786 1.640049 1.469644 Ag 5.273856 -0.027359 3.420369 Ag 0.961136 3.367260 4.902496 Ag 0.527507 1.179184 3.165442 Ag -1.881622 -4.684014 4.101913 Ag 4.872994 -2.278150 1.708931 Ag 1.101533 0.718675 5.921461 Ag 1.183621 -1.941647 6.841986 Ag 1.852302 -5.831772 3.062158 Au -1.452101 3.113989 -3.623690 Ag -4.552781 -0.852315 2.300978 Au -2.018006 -2.074597 3.141040 Ag 0.904923 -6.262939 -2.312805 Ag 3.991847 -4.068286 -3.609720 Ag 1.543674 1.210892 0.510021 Ag -6.254247 -0.603108 0.046088 Ag 3.034569 3.476360 -0.423986 Ag 5.145304 1.743653 -1.140318 Ag -1.837557 -0.763879 -4.920034 Ag 4.390692 -5.232774 4.090030 Ag 4.268503 -0.053003 -6.485097 Ag 2.221032 -2.782747 0.694795 Ag -1.701243 3.957597 -6.242098 Ag 0.607326 -1.521932 4.151106 Ag 4.467312 -3.150071 -0.984996 Ag -1.598045 -1.595357 -2.233145 Ag 3.883146 -4.923051 1.346351 Ag 6.224735 -0.001945 0.765339 Ag -0.739880 -6.328778 2.056467 Ag 3.467500 -5.755156 -1.320638 Au 2.742978 -0.545875 2.428415 Ag 5.313691 -2.636304 4.447442 Ag -3.120701 -3.930346 -1.318836 Au -2.936276 0.851389 -2.685688 Ag 2.777552 5.153415 -5.056170 Ag 0.061926 -1.085924 1.434323 Au 2.125520 0.288651 -4.828378 Ag -2.109168 0.624519 2.146475 Ag -0.441195 -3.327775 -0.311024 Ag 3.157280 1.647831 4.139514 Ag 2.560425 1.223045 -2.167495 Ag -1.119502 0.698529 -0.499540 Au 3.719363 -0.506701 -0.220541 Au 1.797770 -3.692527 -1.980327 Au -3.922736 0.816222 -0.070166 Au 1.366714 2.947421 -4.088021 Au 0.657109 -1.990639 -3.894107 Au -4.362085 -1.428344 -1.757449 Au -2.472724 -4.259139 1.414134 Ag 2.021797 3.434194 2.223671 Ag -0.993955 -3.394128 -5.561686 Au 2.778555 -3.194698 3.414777 Ag -0.360110 1.506599 -5.833436 Au 0.130865 -3.763250 2.406175 Au -1.635802 2.876146 3.855372 Au -2.480336 3.123422 -0.977942 Au -0.832804 -4.207223 -2.952414 Ag -5.258406 3.224522 -0.509522 Ag 3.288815 -3.603836 6.091093 Ag 1.911733 1.107547 -7.460437 Au 3.455992 2.516202 -5.717849 Ag 0.363681 2.957648 -1.430135 Au 3.195970 -1.019453 5.093490 Ag 4.771352 0.842282 -3.881011 Ag -2.983331 5.255766 3.421608 Ag 2.850531 -2.341962 -5.580830 Au -0.634716 2.957798 1.233050 Ag 0.472231 -1.151986 -6.534636 Ag 3.978143 3.476769 -3.142912 Ag -2.731341 5.478379 -4.126158 Ag 1.385232 -4.595879 -4.586132 Ag 0.820967 5.144115 0.290368 Ag -0.182835 5.096754 2.956477 Au -3.422990 3.061199 1.669631 Ag -4.063157 1.379366 4.014844 Ag 1.082584 -1.044979 -1.242947 Ag -1.999039 5.340274 0.740238 Ag -0.115488 0.676549 -3.167953 Ag 0.736875 -4.200024 5.105160 Ag 1.814760 5.180454 -2.410438 Ag -0.995308 5.386279 -1.939543 Au -1.554285 0.188547 4.870068 Ag -1.301528 -5.940106 -0.645577 Au 1.288209 -5.421119 0.339970 Ag -2.597168 -1.629838 0.419030 Ag -3.885662 -1.304370 5.035491 Ag -4.967611 -3.060651 0.565518 Ag -4.333389 -3.508361 3.281122 Ag -5.681162 0.988156 -2.230038 Ag -4.776750 5.372207 1.207534 Ag -5.823702 1.640306 1.759819 Ag -3.798439 5.475181 -1.463538 Ag 5.857751 -0.897366 -1.925000 Ag 1.094616 3.736876 -6.733870 Ag -4.239650 3.271344 -3.191449 Ag -4.600443 -0.553213 -4.343340 Ag -3.174924 1.722668 -5.305183 Ag 5.418829 -1.814691 -4.566620 Ag -1.190819 4.986405 5.616021 Ag -1.455918 -2.471389 5.858449 Ag -1.003036 -0.228647 7.511985 Ag -5.348274 3.813649 3.472475 Au 0.022776 5.225259 -4.557799 Ag -3.440157 0.922750 6.737131 Ag -3.271590 -3.008221 -3.935170 Ag -3.571345 3.560631 5.702525 Au -1.132856 2.354024 6.454352 The Cartesian coordinates and energies of global minima of Cu-Au clusters with 1:1 composition up to 108 atoms are given in the following. The number of runs over 100 runs for locating the global minima (Rsuc) was also provided in the following. 60 energy: -199.346823 eV, Rsuc: 19 Au -3.600742 -1.178114 -3.739676 Au -3.155711 3.627867 -1.639973 Cu -4.515093 -0.363855 1.331742 Cu -1.864395 -4.598940 -0.216197 Cu 0.490335 1.822371 -4.982795 Au 1.284632 -3.243201 -4.117557 Au -1.153594 3.234682 3.189232 Au 2.045285 4.534279 -0.749309 Au 3.162298 -3.758270 0.732487 Cu 2.284669 1.103017 5.082520 Au 4.701685 0.262664 -2.317529 Au 3.615088 0.988173 2.888349 Cu -3.346653 1.216456 -2.663916 Au -2.799027 -2.976174 -1.965655 Cu -1.165390 -2.216395 -3.926234 Au -1.576324 0.336590 -4.453217 Au -4.165239 -0.780518 -1.166385 Au 0.881631 -0.722323 -4.678131 Au -2.571210 -1.185102 2.751655 Cu 2.180646 -3.536761 -1.697496 Au -3.866366 1.653472 -0.083660 Au 1.294961 3.264115 -2.969092 Au -2.220230 -0.742220 5.334288 Cu -0.743135 0.512781 3.608329 Au 0.641240 -4.313226 0.263910 Au -0.577662 4.177671 -1.153511 Au 2.641502 1.079717 -3.727645 Au -1.351609 2.802235 -3.428415 Cu 2.956069 -1.470185 -3.236944 Au -0.339632 -4.031780 -2.230837 Au -1.230847 -3.383661 1.945743 Cu -2.147826 3.394455 0.768087 Au 4.244944 0.646888 0.281446 Cu 0.446572 3.845296 1.212089 Cu 1.320559 -2.965746 2.352021 Cu -2.854431 1.378395 2.326837 Cu 1.231295 2.075484 3.025851 Au 3.959671 -1.832139 -0.845830 Cu 3.343678 2.377062 -1.514040 Au 1.603204 -0.645686 3.438927 Au 2.832151 2.816669 1.076927 Cu 3.418254 -1.376186 1.715320 Cu 0.055521 -0.069468 -0.505251 Cu -1.755136 -0.628157 -2.074191 Cu -1.494990 1.773904 -1.080875 Cu -0.890074 -2.339215 -0.372600 Cu -2.219437 -0.211256 0.404695 Cu 0.634958 -1.633050 -2.291595 Cu 0.269956 0.881342 -2.737904 Cu 1.814101 0.473270 1.138913 Cu 1.576184 -1.898192 0.095475 Cu 1.007412 2.206277 -0.642975 Au -0.541746 1.519018 1.294964 Cu 2.343103 0.086409 -1.364015 Cu -0.222557 -1.055391 1.724362 Au 0.017739 2.212152 5.344434 Cu -3.224578 -2.495809 0.569970 Cu -0.474467 -2.069452 4.023766 Au 0.335445 -0.362482 5.784126 Au -2.566688 1.780239 4.866985 62 energy: -206.204153 eV, Rsuc: 17 Cu -0.102741 0.378529 0.442976 Cu -1.329630 -1.332240 1.761781 Cu 1.763751 -3.193620 1.807099 Cu 2.274600 -0.198092 -0.158048 Cu 3.505073 1.807210 -1.311477 Cu -2.476820 0.826927 0.975497 Au -2.788358 2.717682 -3.087372 Au 0.405125 -2.013719 0.006323 Cu 4.214624 -2.294195 -2.533762 Cu 1.085432 2.139610 -0.811473 Cu -1.427899 1.541448 -1.280467 Cu -3.172867 0.206031 -2.529221 Au 2.966631 -0.175272 -2.712696 Au 1.045629 2.342683 4.123596 Au -2.464686 -1.282996 -4.550547 Cu 3.668060 -1.177177 1.729464 Cu 3.196845 3.067520 2.871362 Au -3.181106 3.267971 1.484752 Cu -1.795126 -0.966642 -0.742187 Cu 1.144464 -4.311105 -0.531349 Au 0.011038 -2.521856 3.580602 Au -3.021876 -2.837391 0.543824 Cu 1.624912 -2.211778 -2.122179 Cu -1.868699 -0.792939 4.147186 Cu 1.030308 -0.652827 -4.257459 Cu 1.211425 -0.770756 2.145638 Au -1.160603 1.455486 5.196722 Cu 1.552702 1.719333 1.647151 Cu -0.634791 0.933952 2.776519 Au 2.251491 3.917949 -2.162617 Au -2.097108 -3.875897 -3.810377 Cu -4.830028 1.275370 1.501870 Cu 0.476519 4.526733 -0.362217 Au -0.988221 0.839806 -3.725307 Cu 0.489322 -0.024614 -1.872786 Cu 0.715192 -0.223382 4.556904 Au -4.295240 -0.556113 -0.273128 Cu -0.727508 2.711317 0.915418 Au -3.916770 2.045287 -0.795207 Au -3.380509 -2.321571 -2.158398 Au 2.546670 -1.978410 3.927585 Au 4.687974 -0.526151 -0.706191 Cu -1.265207 3.308525 3.295650 Au -3.806254 -0.936590 2.370643 Au 4.014105 1.300018 1.136968 Au 0.421248 -4.229007 -3.050841 Au 3.178972 -2.700356 -0.231748 Au 2.951889 -4.431887 -2.315902 Cu -2.112258 3.918875 -0.812694 Au -2.509309 -3.127900 3.158935 Au -3.082042 1.423074 3.426416 Au -0.170846 -2.662323 -5.178101 Cu 1.472928 1.765960 -3.316298 Au -0.299077 3.411365 -2.584479 Cu -0.786077 -1.851602 -2.838392 Au -1.352099 5.122541 1.358898 Au 2.963728 0.574445 3.504433 Au 2.823537 3.620170 0.384916 Cu -0.730182 -3.769833 1.394255 Au 2.410925 -2.818123 -4.375060 Au 0.946230 4.192474 2.195005 Cu -1.277410 -3.591925 -1.170406 64 energy: -213.195523 eV, Rsuc: 13 Cu -1.137582 -2.792961 -0.013314 Au -3.230097 0.506787 3.146660 Cu 4.618658 -0.760754 1.845194 Cu 1.584691 0.107805 -1.258313 Cu -1.904256 5.151005 1.237655 Cu -1.025780 1.763960 3.818483 Cu -1.726801 -1.285359 2.083886 Cu -3.391608 -2.000259 3.749298 Au -2.272344 3.099005 -0.122247 Au -4.902642 -0.494577 -1.006421 Au 2.786179 -4.206492 -1.622821 Au -4.211452 -1.316247 1.425528 Cu 0.310636 3.424508 -0.650662 Au -2.876530 3.050182 2.468062 Au 2.755426 2.370686 -0.887684 Cu 2.816300 3.408817 -3.205876 Cu -2.833575 -3.525031 1.643783 Cu 1.167744 -0.427322 -3.715874 Cu 1.041136 -1.890098 4.287472 Cu -0.078420 -0.608468 0.421911 Cu 0.550978 -2.476808 1.897604 Au -3.604460 -2.800199 -0.781432 Cu 0.392878 -0.023077 2.757857 Au -0.533308 -1.181611 -1.945875 Au -1.301967 -0.730389 4.568098 Cu -1.454482 1.196658 1.409181 Au 0.523119 5.636677 0.676665 Cu -2.444951 -0.582069 -0.280704 Cu 2.258520 -0.698658 1.144824 Cu 1.341847 -2.358233 -0.596078 Au -1.235732 5.344050 -1.243686 Au 1.246000 -4.378263 3.449533 Au 2.841746 -0.098157 3.588086 Au 2.289455 4.972196 -1.161156 Au 3.489278 1.513633 1.553598 Cu -3.870578 1.219771 0.714892 Cu -1.282954 0.674657 -3.510773 Cu -1.546502 3.120074 -2.560918 Au -3.221148 1.279689 -1.879904 Au -0.471750 2.750321 -4.832361 Au 3.059844 -1.679601 -2.372700 Cu -1.642295 -3.403727 -2.417764 Cu 1.590548 2.136936 3.207543 Au 3.340029 0.882522 -3.009562 Au -0.151266 0.307280 -5.759497 Cu 3.967190 0.054204 -0.573497 Au 0.531195 4.498583 -3.060375 Cu -2.954099 -1.161457 -2.697293 Au 0.866696 0.604669 5.156913 Au 0.251410 -4.636146 -1.111967 Au 3.809522 -2.468217 0.108534 Cu -0.807303 1.211648 -1.052622 Cu 1.045730 1.526713 0.811636 Cu 0.850725 1.959220 -2.745132 Au 3.019414 -2.616003 2.670164 Au -1.156461 -3.247321 3.645897 Au -2.296468 -5.041379 -0.462066 Au 1.933491 1.762632 -5.042883 Au -0.259496 3.400424 1.943522 Au -0.518524 -4.792155 1.501851 Au -1.009179 -1.776791 -4.409085 Cu 1.994710 -4.259746 0.888704 Cu 2.187352 3.753419 1.182003 Cu 0.891566 -2.971156 -3.014497 66 energy: -220.005394 eV, Rsuc: 15 Au -1.130060 -1.867058 0.330780 Cu -0.216524 -3.386647 -1.514927 Au 0.155200 -3.101519 3.487310 Au 3.504542 -1.257195 -1.256125 Cu -0.995394 1.674271 2.528266 Au -3.789642 2.348219 0.189187 Cu 1.157732 -1.770120 1.524374 Cu -3.657546 -1.949090 0.439963 Cu -1.206265 2.323024 0.065936 Cu -2.383452 -1.997691 -1.862496 Au -2.436901 4.400467 -0.712551 Au -2.316484 -4.161433 -0.151629 Cu 1.099114 2.449869 1.204556 Cu -0.955604 -0.909128 2.710922 Cu 3.588505 2.490759 1.004040 Au 0.262966 1.896713 4.755270 Cu 1.256906 0.440496 2.852492 Cu -0.294598 3.582165 -1.889592 Au 2.256523 4.664961 1.702879 Cu 1.918495 0.060444 -2.941300 Au 2.100508 -3.338267 -0.291500 Cu -2.156241 -3.111110 2.272070 Au 2.456379 2.656193 3.385438 Cu -2.565574 0.101116 -3.483473 Cu -2.456658 0.272388 0.938459 Cu 0.006514 0.293287 0.774214 Au -0.160167 4.604783 0.562819 Cu -1.279688 0.175313 -1.304604 Cu 2.455273 0.299375 0.523391 Cu 0.963570 -1.157682 -0.953912 Au 2.534696 -1.667106 3.686628 Cu 0.014427 -4.000768 1.056042 Cu 0.140065 3.861730 3.041452 Cu 0.916236 1.495989 -1.152187 Au 3.837140 1.334354 -4.103775 Au 5.005794 0.318184 0.299452 Au -2.206646 -2.193154 -4.506083 Cu -4.914953 0.238010 1.110680 Au -2.013342 -2.108857 4.695978 Cu -0.751870 -0.181505 -5.284304 Cu -2.535499 2.210112 -2.062272 Cu 2.516068 0.598353 4.938951 Cu -1.989043 0.505223 4.504598 Cu -2.275598 3.740686 1.818606 Cu 5.257740 0.138398 -2.341180 Au 2.033437 3.792182 -0.786409 Au -3.567092 1.683105 2.792022 Au -2.001049 3.135568 4.315747 Au -4.453353 -3.446016 -1.498731 Au -3.516825 -0.989940 2.875334 Au 1.400806 -1.501516 -5.005677 Cu 1.840203 2.687412 -3.170560 Au 2.378880 -3.898253 2.232469 Au -3.852921 0.041904 -1.230615 Cu 1.952439 -2.620126 -2.777088 Au -4.472643 -1.570612 -3.273367 Au 1.452319 1.134515 -5.218214 Au 0.295453 -0.771737 4.951376 Au 3.838278 -1.277609 -3.946763 Au -0.025643 -3.583695 -4.080245 Au 3.457443 1.620905 -1.454411 Cu -0.285094 -1.238974 -3.091533 Au -0.376974 1.413879 -3.338119 Au -2.290282 -4.308666 -2.852662 Au 3.830587 0.462269 2.677874 Cu 3.645387 -1.781146 1.286729 68 energy: -226.963212 eV, Rsuc: 17 Au -0.201561 -0.717538 5.133700 Au 3.275870 4.002223 2.000482 Au -2.139326 0.870054 3.976591 Au 4.522618 2.085269 0.754819 Cu -0.030739 2.032115 0.264194 Au 0.278033 -4.148786 -1.952914 Au -3.328732 -2.828469 1.470969 Au 0.275051 1.340293 -4.672299 Cu -0.943688 -2.043284 0.860044 Cu -1.553997 0.408587 1.561211 Au -0.719697 -2.773000 -4.083674 Au 0.633230 -2.058719 2.937560 Cu 0.867768 -0.341254 1.030154 Cu 2.011215 1.807543 1.607133 Au 2.068435 0.813749 5.063018 Cu -1.442983 -2.260076 -1.674481 Cu -0.552858 1.794672 -2.252674 Cu -4.157637 1.796506 -2.341509 Cu -5.297266 -1.555233 0.400710 Cu -1.763702 -4.214608 -0.127422 Cu -3.013701 -0.840783 -0.148091 Cu 3.817050 1.805982 3.318626 Au 4.055642 -2.415591 3.069705 Cu -0.739211 -0.117370 -0.716331 Au 0.923679 -1.121987 -5.282575 Au 2.815606 -3.668349 -1.021370 Au 3.459145 -1.216835 -1.784354 Au 4.759821 -2.230405 0.390016 Cu -3.183745 -2.150954 -3.495583 Au -3.918652 -0.322626 2.253957 Au 4.408311 -0.356753 4.667487 Au -4.084326 0.099817 -4.386613 Au -2.259381 -4.457901 -2.697465 Cu -1.820457 -1.529958 3.207631 Cu -2.460658 1.656357 -0.491145 Cu -0.864561 2.714954 2.640717 Au 0.670310 -4.027321 0.670808 Cu 1.029373 -1.882284 -0.924348 Cu 1.554465 0.695566 -1.248371 Au 0.759125 4.177290 1.328283 Au -3.268313 2.291143 1.883482 Cu 3.238348 -0.050268 0.399688 Cu 2.367700 0.217828 -3.595707 Au 1.799899 2.658919 -2.918222 Cu 0.357698 0.639372 3.163755 Au 0.184519 4.081090 -1.300683 Cu 2.409806 -2.318187 1.154142 Au -4.878063 0.968445 0.067775 Au -4.216542 3.509541 -0.298838 Au 1.470710 3.036799 3.718512 Au 3.905670 1.437055 -1.790156 Cu 0.079040 -0.597721 -2.962047 Au -2.286406 1.977145 -4.178613 Au -1.212000 -3.978388 2.505729 Cu -1.730829 3.874498 0.445260 Cu 2.392840 3.068640 -0.441800 Cu 1.758595 -2.464161 -3.247761 Cu -1.589386 -0.458708 -4.843968 Cu -0.228977 1.893775 5.219619 Au -3.863079 -3.063829 -1.145777 Cu 5.523260 0.010952 -0.485931 Cu -0.383667 3.696432 -3.805591 Cu -2.396616 0.017464 -2.502990 Cu 2.636622 -0.348622 2.817821 Cu 2.221655 -1.710375 4.854213 Au -2.328165 3.673252 -2.106277 Au 5.145611 -0.160881 2.105258 Au -4.817798 -0.722102 -2.017490 70 energy: -234.195438 eV, Rsuc: 18 Cu -0.739386 -3.037888 4.321579 Cu -0.958871 -2.382108 1.923443 Cu 2.544315 -0.258488 4.660282 Cu -1.851595 4.709114 -1.899690 Cu 3.534141 1.666411 -0.871566 Cu 0.228342 -2.155507 -0.437533 Cu 0.279716 1.057891 5.215842 Au -2.018205 -4.602321 2.672387 Cu 1.193368 3.716473 2.159739 Cu -4.071485 -0.722116 1.526110 Cu -1.745168 -0.667248 4.999527 Au 3.836140 -1.576926 2.844756 Au -3.034445 -2.256508 3.416044 Cu 0.097997 -0.299550 1.215327 Cu 1.633763 -0.473405 -2.680997 Au -2.764721 0.989195 -4.526637 Au -2.019063 1.814143 4.321533 Au -2.937630 3.513692 0.066083 Cu 0.040047 1.565428 2.786129 Cu 2.198921 3.886905 -0.336481 Cu -2.364578 0.276469 -2.105232 Au 0.631232 4.333141 -2.365920 Au 0.596497 -4.352228 2.549192 Au -0.024580 3.510033 4.410924 Au -1.266402 3.273634 -4.034745 Au -1.006148 -1.050740 -5.199098 Cu 2.221875 0.320968 2.255917 Cu 1.611568 -2.149544 1.711191 Cu 3.691479 -2.385046 0.358752 Au -3.576815 1.829597 2.093932 Cu -0.667487 -1.539596 -2.721150 Cu -0.866844 -4.296994 0.339728 Au -1.457807 -3.535800 -4.089629 Au -3.196339 -1.612799 -3.546768 Cu -1.474958 1.545974 0.642682 Cu -1.050266 2.417854 -1.638214 Cu 1.100764 1.837579 0.456132 Au -4.038520 0.092938 4.028103 Au -3.430052 2.688476 -2.439582 Au 1.571051 -0.013899 -5.174658 Au 2.228535 2.220577 3.994296 Cu -3.834224 1.101009 -0.340654 Au -3.187265 -3.084719 0.844074 Cu -1.549661 3.441887 2.318956 Cu -1.918173 -0.076669 2.583484 Au 2.176457 -0.438706 -0.212064 Cu -0.114565 0.236687 -1.101258 Cu -0.333180 0.883685 -3.583696 Cu 1.404646 1.947078 -2.019502 Au 1.736014 -4.166867 0.111116 Au 3.353800 2.468301 1.526981 Cu 2.349528 -2.632200 -1.829087 Au 3.237556 -4.067567 2.293949 Cu -2.010520 -0.939663 0.075522 Au 3.467889 1.094891 -3.424750 Cu 1.920166 -2.772154 4.112259 Au -0.321559 4.000704 0.147162 Au -4.207340 -1.400978 -1.020658 Au 0.344307 -0.886239 3.632191 Cu 4.361234 0.079025 0.932775 Au 4.464565 0.926772 3.369745 Au 1.114644 -2.588187 -4.182095 Au 3.205458 3.604567 -2.647277 Au 1.401245 2.659555 -4.461832 Au -4.819556 0.457658 -2.772514 Cu 4.142740 -0.706820 -1.668537 Au 3.522360 -1.529026 -3.977345 Cu -2.192994 -2.996612 -1.506624 Au 0.148228 -4.039592 -2.079389 Au -0.540186 1.526398 -6.022658 72 energy: -241.095083 eV, Rsuc: 14 Cu -3.987127 -1.325814 -1.613054 Au -2.762601 3.670121 -0.499367 Au -4.518313 0.414041 3.344500 Au -2.501556 -4.426370 2.355132 Cu -3.404129 2.902029 -2.882968 Au 0.444533 -4.146331 -1.945361 Cu -0.488919 3.607063 4.220216 Au 2.477067 3.906957 -0.115086 Au 2.857079 -4.082120 2.806521 Au -0.309135 -1.231280 6.131006 Au 4.562311 0.938046 -2.930325 Au 4.006910 0.995342 3.955468 Au -3.446918 1.139890 -1.041520 Cu -3.255984 -2.849795 0.461597 Au -1.854760 -2.780142 -1.709397 Cu -1.877837 -0.275867 -2.640723 Au -4.349001 -0.516877 0.859402 Cu 0.300933 -1.628085 -2.683755 Au -3.584501 -2.054043 2.940333 Au 1.706472 -4.108331 0.410985 Cu -3.627126 1.992748 1.434981 Cu 1.357458 2.304083 -1.858502 Au -2.537904 2.060465 3.841643 Cu -2.398940 -0.434953 4.702007 Au 0.151272 -4.350374 2.630015 Cu -0.155601 3.813221 -0.305942 Au 1.218280 4.761863 -2.318720 Cu -1.218728 2.139393 -1.995278 Au 3.822998 -1.608311 -3.536352 Cu -0.971981 -4.264058 0.265005 Au -1.451062 -2.900059 4.370705 Au -1.669414 3.717991 1.925839 Cu 2.173678 -0.543026 0.149722 Au 0.983590 3.871653 2.099396 Au 1.296499 -2.698687 4.576999 Cu 1.844805 -0.142586 5.010267 Au 1.772762 2.352509 4.162643 Cu 2.437504 -2.512817 -1.526965 Au 3.565276 3.389944 -2.481673 Au -0.409739 1.228255 5.251482 Cu 3.189691 2.451619 1.945649 Au 4.272056 0.127315 1.446022 Cu -0.019339 -0.255699 1.256793 Cu -1.992051 -0.775988 -0.140836 Cu -1.373909 1.675299 0.433801 Cu -1.235152 -2.297418 1.868955 Cu -2.245710 0.047194 2.253818 Cu 0.216825 -2.168552 -0.272707 Cu 0.107027 0.251811 -1.079909 Cu 1.968712 0.333153 2.559417 Cu 1.357839 -2.145223 2.056227 Cu 1.193889 1.811809 0.593206 Cu -0.251867 1.674466 2.722985 Cu 2.307891 -0.029389 -2.300233 Cu -0.157387 -0.770865 3.637783 Au 1.748024 -3.140451 -4.009962 Au -0.794179 -1.018970 -4.953025 Cu 3.614380 -2.401421 0.948959 Au -3.103263 -2.039075 -3.952479 Au -4.129062 0.456742 -3.526780 Au 3.479984 -1.551921 3.429347 Cu -3.029224 -0.211949 -5.671495 Cu 1.766567 -0.704668 -4.765753 Cu 0.182368 3.151254 -4.036300 Cu 0.234256 0.741683 -3.466725 Au 4.418985 -0.913200 -1.024029 Au 0.336306 1.232836 -5.894076 Au -1.891415 1.648250 -4.468158 Au 2.395120 1.775628 -4.250110 Cu 3.484646 1.537452 -0.597348 Au -1.374756 4.546089 -2.561917 Cu -0.875406 -3.363496 -4.001991 74 energy: -248.044931 eV, Rsuc: 16 Au -4.997213 0.740807 -1.574943 Cu 1.301847 3.894905 1.168488 Au -1.773874 1.736111 -4.487116 Cu 2.205948 -0.460334 -3.805778 Au 0.809926 -2.384586 -2.821754 Cu -1.682814 -1.839100 -2.126168 Au -0.587898 3.387238 2.908436 Cu 0.751106 4.114690 -1.411177 Au -1.697699 4.701978 -2.111843 Au 0.451217 1.757291 4.789421 Au 2.938198 2.982377 -0.633170 Au -3.249277 -3.749175 -2.446420 Au -1.796976 -3.492623 2.587885 Au -4.364073 0.765340 -4.228565 Cu -2.641018 0.463343 -2.466177 Cu -0.272606 0.026900 -3.162584 Au -5.135407 2.108150 0.700903 Au 4.091751 -1.092992 4.497595 Cu -2.368447 -3.255367 -0.019871 Au -3.477994 0.439385 1.945572 Au -3.682989 4.136844 -0.294331 Au 3.364299 1.813334 -4.317422 Au 0.201032 -1.351853 -5.202882 Cu -1.590811 -1.240588 1.383649 Au 3.067082 1.345051 4.163111 Au 2.662355 4.032746 -3.116347 Cu 1.519296 1.824724 -2.563574 Cu 0.432808 -4.607559 3.300294 Cu 1.426654 -0.389838 -1.364101 Au 0.123974 3.614628 -3.863778 Au 3.724656 0.519038 -1.981191 Cu -4.214639 -1.425457 -2.783218 Au 5.182938 1.677037 -0.004049 Au 1.957085 3.708509 3.634656 Cu 1.726112 -3.959827 -0.928670 Cu 2.359403 -0.651312 2.692310 Au -1.048237 -0.218523 5.641462 Cu 3.235480 -2.039101 -1.942453 Cu 0.724792 1.869428 -0.179931 Cu -0.165039 -0.258405 3.277348 Cu 1.259578 1.652516 2.342512 Au 4.719142 0.272597 2.280229 Cu 4.729940 2.765813 -2.359566 Cu -2.865457 1.721823 -0.308027 Cu -0.963587 0.097322 -0.724075 Cu 0.540998 -2.454993 2.129961 Cu -2.999701 2.970249 1.944120 Cu -0.017607 -2.279066 -0.362037 Cu -0.990140 2.278439 -2.007982 Cu 0.670435 -0.299413 0.978698 Cu 2.407165 -1.929387 0.430450 Au -1.122880 3.608105 0.271494 Cu -1.129945 1.327526 1.487313 Cu 2.902411 0.622462 0.464816 Au 2.362723 -4.214497 1.613708 Au -0.304051 -2.474397 4.573160 Cu -2.465080 -1.219975 3.713377 Cu 1.529286 -0.636297 5.066165 Au -4.851563 -2.695310 -0.674731 Cu -5.481576 -0.462927 0.609121 Cu 4.144822 -2.341604 2.170785 Cu 3.542603 2.590869 1.877602 Au -3.971849 -2.186048 1.757513 Au 2.280970 -2.906716 3.959529 Au -0.755974 -4.297007 -1.809634 Au 4.185676 -3.626377 -0.152658 Au -2.324667 -0.978381 -4.522326 Au -3.544259 2.829781 -2.633120 Au 0.846604 1.309730 -5.062836 Au 4.794974 -1.075146 -0.051941 Cu -3.258247 -0.807936 -0.381518 Cu -1.975660 1.392354 3.846088 Au -0.167534 -4.564203 0.781663 Cu -1.238496 -3.233118 -4.101467 76 energy: -254.802540 eV, Rsuc: 18 Au 0.741418 1.375389 5.838379 Cu -3.510004 0.123311 4.281748 Au 4.172109 -1.230807 -3.222710 Cu 0.251846 -0.582192 2.222438 Cu 2.526979 0.504672 2.147797 Au -3.573142 -3.713323 1.743523 Cu -2.984228 0.878561 -0.003869 Cu -2.775506 3.133386 1.074660 Cu -2.256701 -0.236400 2.212426 Cu 1.466902 2.695874 1.128622 Cu 0.552282 1.664170 3.313586 Cu 3.108571 -1.037667 0.217454 Au 4.146779 -0.650556 3.666088 Au 1.846542 3.931057 3.321669 Au 3.905238 2.223000 -2.383727 Au -4.596272 -1.753524 -2.017886 Au -1.852170 0.552142 -5.925521 Au 1.664297 -1.371419 -4.003471 Cu 0.518862 1.005844 -3.377884 Cu -0.541011 3.396834 -2.786702 Au -1.463079 -5.073689 -2.146009 Cu -2.260338 -0.661076 -2.006440 Cu 1.632164 -0.527482 4.370589 Cu 2.477857 0.104190 -1.983782 Cu 1.450014 2.436381 -1.424005 Au 0.798736 -4.411769 -0.894425 Au -0.309461 3.514376 4.831165 Au -4.317895 1.289189 2.141310 Cu -1.291849 -2.568711 1.598005 Au -0.948855 -0.167360 4.460334 Cu -4.267354 0.850002 -2.145427 Au -2.802366 2.924005 -1.564595 Au 1.840565 3.166691 -3.814693 Cu -3.259183 -1.657984 0.176771 Cu -0.832956 1.353246 -1.309464 Au -0.571718 3.692590 -0.241860 Cu -1.056412 -0.632219 0.127431 Cu 1.085392 0.426711 0.062713 Cu 3.295742 1.461021 -0.039068 Au 1.288088 5.205306 0.949755 Au -2.584120 -2.224627 3.791164 Cu 4.705315 -2.211714 1.670552 Cu 5.001109 0.131802 -1.249390 Cu -4.536574 -1.323052 2.279586 Au 5.559135 2.452451 -0.198698 Au 1.277471 4.931760 -1.775309 Au 3.956266 2.715674 2.066490 Cu 0.107422 -3.212368 -3.075954 Cu -0.819498 1.593827 1.220876 Au -2.465421 -2.891204 -3.222179 Au -5.346966 -0.140079 0.065738 Cu -2.038385 1.392727 -3.525515 Au 5.056426 0.286810 1.354799 Cu -3.472723 -3.892840 -0.929935 Cu 2.370873 -2.499376 -1.802483 Au 0.772468 0.323336 -5.800296 Au 3.314508 3.983140 -0.330812 Au -0.389086 2.592265 -5.181072 Cu 2.887738 0.848769 -4.323210 Cu 0.906225 -2.140927 0.278328 Au -3.503402 -0.601338 -4.213090 Au 2.943651 1.691437 4.375569 Au 4.835070 -2.385090 -0.966024 Au 2.997434 -3.675106 0.432848 Au -1.465110 -4.914306 0.518954 Au -1.419777 -4.543035 3.166845 Au 2.268441 -2.129577 2.479917 Cu -1.226433 -2.827933 -0.965856 Au -4.961160 2.480745 -0.172923 Cu 0.723829 -4.119800 1.743011 Au -2.060531 2.079329 3.404839 Cu -0.903817 -0.993302 -4.154470 Au -5.539069 -2.780554 0.271109 Cu 0.263782 -1.001797 -1.906299 Cu 0.017348 -2.509597 3.767580 Cu -0.532323 3.881780 2.310384 78 energy: -261.896772 eV, Rsuc: 12 Au 1.059546 1.299517 -6.770654 Au 2.360895 -1.080577 -6.491433 Au -4.069247 1.962530 1.386748 Cu -3.213282 -2.935102 1.997624 Cu -2.291194 -0.521010 5.374971 Cu 0.210113 -2.804050 -3.846899 Au -0.892178 3.963830 3.447941 Cu 0.859376 1.420952 -4.234098 Cu -0.248506 0.359710 4.154553 Cu 0.131737 -1.945381 3.051519 Au 3.260842 1.119797 -5.129306 Au 3.009007 2.060320 3.800506 Au 1.935623 3.449467 -5.425446 Au -3.429716 -1.913338 -0.367977 Au -3.198235 -3.546365 -2.461364 Cu -4.328848 -1.220580 -2.679475 Au -4.644093 0.444447 -0.728777 Cu -0.178523 -0.487147 -3.051724 Au 4.479885 -1.270071 -4.849558 Au 1.868664 -4.232103 -2.410389 Au 2.387978 -2.244869 4.236633 Au -0.713088 2.953964 -5.482096 Cu -1.805188 1.751264 2.584346 Au -2.180630 -0.795833 2.869965 Au -2.203945 3.297670 -3.280876 Au 4.078395 0.788814 1.642571 Au 0.447114 -4.086386 4.387603 Au -3.986246 1.368124 -3.102891 Cu 1.386362 -1.864882 -1.679926 Au -0.787148 -4.661827 -2.359596 Au -0.917771 -4.132644 2.165915 Cu -2.246399 3.818361 1.203496 Cu 3.423994 -0.657864 -0.458856 Cu 0.384836 4.297580 1.200686 Au 2.597188 -3.188679 -4.764961 Cu -0.973753 4.134728 -1.125120 Cu 0.681252 2.502227 5.039596 Au 3.747563 -2.253379 -2.490087 Au 3.830969 1.941439 -0.800605 Au 0.007924 -1.746079 5.608725 Au 2.774202 3.245267 1.318681 Cu 1.955696 -0.104898 2.849392 Cu -0.171143 -0.176548 -0.639388 Cu -2.333398 -0.044672 -1.901431 Cu -2.831218 2.319381 -0.933091 Cu -1.161360 -2.000594 0.834540 Cu -2.381646 0.279155 0.543521 Cu -1.160045 -2.288227 -1.646503 Cu -0.558697 1.805481 -2.136237 Cu 1.787790 1.024754 0.539766 Cu 1.379106 -1.551345 0.801505 Cu 1.430333 3.070958 -0.934944 Au -0.585056 2.155764 0.350504 Au 1.791186 0.700722 -1.956299 Cu -0.190124 0.109596 1.725421 Cu -1.896904 -2.895627 4.246625 Au 1.977444 0.184674 5.422361 Cu 2.825060 2.674117 -3.105995 Cu -1.779501 0.929146 -4.307477 Cu 2.085274 -0.859867 -3.958968 Cu 0.762720 2.202412 2.560898 Au -0.329844 0.685298 6.669694 Au -0.106828 -0.754385 -5.516802 Au -4.214069 -1.699619 4.057821 Au -2.183863 -1.655934 -3.984015 Au 1.702819 4.373242 3.483483 Au -3.507569 3.449418 3.463432 Au -1.938937 2.056292 5.109290 Au 3.620706 -1.840248 1.898775 Au 0.443583 -3.775579 -0.144998 Au 0.481595 3.827217 -3.233736 Cu 4.107013 0.305062 -2.816929 Cu -4.425188 -0.625950 1.685078 Cu 1.706904 -3.652659 2.126283 Cu 2.964225 -3.232336 -0.212860 Cu 4.100595 -0.322689 3.973227 Cu -3.860286 0.869681 3.763831 Cu -2.121846 -4.133037 -0.155739 80 energy: -268.966950 eV, Rsuc: 15 Cu 0.093012 -1.180982 -0.440855 Cu 0.280724 -5.014992 -2.086868 Cu 1.199738 -1.943930 1.599171 Au 3.785311 -1.392984 -2.595393 Cu -2.123467 2.453588 -0.465715 Au -3.821329 3.435212 1.201175 Cu 3.266718 -0.708941 2.418876 Cu -3.409729 -3.264433 0.630096 Cu -2.072614 -0.038832 -0.149426 Cu -1.905587 -2.381975 -1.170367 Cu 0.034877 3.610455 -1.053554 Au -1.814822 3.741280 2.957512 Cu 0.079028 1.199010 -0.738549 Au -4.741960 1.335472 2.709110 Cu 2.096328 2.555743 -0.033509 Au 3.452703 -3.110376 1.338446 Cu -0.136606 0.237708 1.531807 Au 2.254064 4.607501 -1.755899 Cu 4.309112 -1.101431 -0.062954 Cu 1.524295 2.202147 -2.532190 Cu 2.227824 -2.335061 -0.775585 Cu -4.315581 1.148843 0.153499 Au 4.382445 3.384189 -0.653598 Cu -3.041264 -1.551832 -3.277351 Cu 0.395567 0.663536 -4.353417 Cu -1.370908 -1.987723 1.343833 Au 1.217704 4.911183 0.789363 Cu 0.291220 -2.528503 -2.447613 Cu 2.111473 0.035482 0.258408 Au -3.994827 -3.550271 -1.908848 Au -1.867693 -2.026333 5.384675 Cu 0.063548 -3.587117 -0.062418 Au 1.024506 3.796763 3.253381 Cu 1.529509 -0.279229 -2.223614 Au 0.069868 -6.097132 0.352229 Au -0.023244 6.055072 -1.413476 Au 4.497295 -3.480654 -1.104316 Au -2.186148 0.566872 -4.606579 Au -1.753132 -3.823981 -3.284555 Cu 1.229640 -4.415850 1.983960 Cu 0.238261 4.320706 -3.417532 Au -2.062219 4.455600 -2.206820 Cu -2.884209 -2.814988 3.166271 Au -0.612765 0.296662 5.619080 Cu -2.348623 1.426251 1.876904 Cu 0.496698 -3.909655 -4.476666 Au 1.712357 1.681642 4.909190 Au -1.587023 4.840758 0.487242 Au 3.817285 3.032489 -3.249856 Au -0.920467 2.821560 -5.129689 Au 3.363006 3.616098 1.936809 Au 4.211507 1.259596 0.969243 Cu -3.178306 2.812756 -3.795042 Au -4.287210 3.206272 -1.469108 Au -3.990144 -0.755957 4.308322 Au -1.400984 -4.469960 1.827029 Cu 1.881572 1.521110 2.298906 Au 4.030494 1.496963 3.624895 Cu -1.027455 -0.340908 -2.479430 Cu -0.182369 2.755348 1.255745 Au -2.753506 1.602068 4.447720 Cu -0.396888 1.717330 3.543149 Cu -1.057882 2.106657 -2.755544 Cu 1.795983 -1.656532 -4.277788 Au 2.305962 -2.794172 3.726919 Au 0.781654 -1.957463 5.736904 Cu 3.624361 1.029961 -1.566314 Cu 0.943574 -0.498914 3.657944 Au 3.076081 -0.595558 5.024169 Au -3.665282 -0.877947 1.656553 Au -3.319002 0.830652 -2.198425 Au -2.020455 -4.925271 -0.797525 Au 2.476323 -3.763878 -2.883337 Au 1.689957 2.858627 -4.944582 Au -0.770165 -1.696927 -4.610726 Au 2.970373 0.664739 -4.112917 Cu -0.283471 -2.799606 3.495229 Cu -1.648657 -0.528434 3.363587 Au 2.286338 -4.868730 -0.395033 Cu -4.142305 -1.236443 -0.874363 82 energy: -275.930559 eV, Rsuc: 10 Au -4.663607 1.695420 1.149579 Au 5.938012 -0.187974 -1.469930 Cu -3.688109 -0.449065 0.126689 Cu 1.541433 -0.515160 2.615298 Cu 1.613652 2.021398 2.611344 Au -1.707876 -3.808452 -2.952413 Cu -1.310521 -0.448543 -0.388014 Au -1.995453 1.020257 -4.346241 Cu -0.807833 -3.944527 2.035636 Cu 0.103126 0.783676 1.112365 Cu -0.696961 2.937623 2.127251 Au 4.842858 -0.427497 1.041865 Au 4.508666 1.995281 -0.635106 Au 3.235699 -4.736697 -1.216344 Cu -0.417795 0.845628 3.564852 Cu 1.083712 -0.403175 -0.794965 Cu -0.391988 1.663336 -1.273896 Cu 0.494415 -2.514787 -3.723108 Cu 0.416745 1.773813 -3.677315 Cu -2.709685 -1.678579 -1.938420 Cu -2.205534 1.661723 0.549738 Au 3.666631 0.531679 3.384416 Cu -0.300567 -2.508717 -1.293109 Cu 4.952615 1.983213 1.885717 Au -1.683106 1.902257 5.463330 Au 4.174314 1.094603 -3.197765 Cu 3.498605 -0.331296 -1.179072 Cu 2.107569 1.708774 -1.695003 Au -4.750615 -2.616585 1.049194 Au 2.387414 1.055385 -5.228480 Au -3.650186 3.085586 -0.972796 Cu -1.903091 -0.458199 2.010945 Au -1.237314 -4.705354 -0.415418 Cu 0.088532 -1.814286 1.117334 Cu -1.214324 3.898898 -0.265202 Au -6.170033 -0.386684 0.653064 Au 4.241051 -1.642020 -3.234986 Cu 2.206690 -2.473757 -1.725457 Cu 1.079806 2.871089 0.279247 Au -1.955565 4.106348 3.966129 Cu -2.035770 -1.623988 -4.351070 Au -2.531831 -0.428881 4.479188 Cu -4.330855 -0.489572 2.553233 Au -4.134131 -3.025088 -3.548922 Cu -2.243914 -2.531327 0.493871 Au -4.213630 -0.353323 -3.570481 Cu 2.588985 -1.752875 0.696924 Au -0.188084 -0.351291 5.769129 Cu -1.780328 3.078046 -2.775035 Au 4.692661 -2.539227 -0.679285 Cu -2.701387 0.881434 -1.900076 Cu -2.808445 1.735206 3.054778 Au 3.342820 3.131066 3.870602 Cu 1.768159 1.047152 4.927364 Au 1.089155 5.312508 0.115034 Au 1.544944 -3.144292 2.735147 Au 0.464912 3.177376 4.530372 Au 0.582069 3.872973 -2.099623 Au -5.242041 -1.735879 -1.472611 Au 3.245856 3.621421 1.248653 Cu 2.716916 0.927630 0.803090 Au 2.594873 3.206030 -3.673429 Au 3.598802 -3.985742 1.303666 Au 2.459038 -1.674096 -5.274089 Au -2.834481 -2.633435 2.981611 Cu 2.946228 4.009531 -1.214355 Au -3.181372 -4.737931 1.354289 Au -3.092604 3.871999 1.555437 Au 2.788170 -3.844842 -3.771741 Cu -3.643355 -3.837842 -1.093419 Cu -5.132154 0.930131 -1.376482 Au 0.132104 -0.385321 -5.171191 Cu 3.755403 -1.927046 2.897309 Au -0.933135 5.429419 1.804514 Cu -0.438918 -1.788022 3.647735 Au 1.992771 -1.504343 4.810040 Cu 1.907691 -0.361104 -3.185458 Cu 1.312160 4.515120 2.553581 Cu -0.582372 -0.398259 -2.738287 Au 0.762735 -4.653894 -2.233002 Au -4.167347 2.299240 -3.426607 Cu 1.208322 -3.923295 0.248645 84 energy: -282.933605 eV, Rsuc: 5 Au -3.628706 1.934033 -4.855101 Au 0.831974 4.940584 4.106813 Cu 1.784547 1.443554 -1.262312 Cu -2.197518 1.861756 5.699010 Au -3.758422 -2.323412 4.604383 Cu 1.075324 -2.279833 -3.067165 Au -2.064078 1.606899 3.228583 Cu -2.731772 -2.280298 0.153618 Cu 3.658776 0.425239 0.201058 Cu -1.553599 3.914449 4.063460 Cu 0.691349 -1.614686 3.724207 Cu -2.206655 0.044333 1.172693 Au -4.091930 -1.264391 2.199648 Cu 1.644997 1.649870 1.217826 Au 3.897400 1.974309 2.325724 Cu -1.461149 -1.692767 -3.287997 Au 1.964939 -4.523262 -3.886080 Cu -3.851758 0.238958 4.306557 Au -0.427448 -2.162340 -1.008555 Au -1.705956 4.232135 -0.468962 Cu 0.161469 -0.101209 -2.334517 Cu 0.859491 3.655022 -0.288786 Cu -0.565229 -1.932418 1.477652 Au 1.964736 0.910576 6.112304 Cu -1.687530 0.899687 -3.578866 Au 3.390513 3.054796 -0.042328 Cu 1.828570 -0.922461 1.500979 Cu 2.114090 0.616662 3.563436 Au 3.432558 -2.312433 -4.088828 Au -4.077070 0.821545 -2.528170 Cu 1.176324 -2.597439 -5.521242 Au -0.602121 -3.971410 -4.056198 Cu -2.096182 -0.186580 -1.294141 Au -0.449637 0.881663 7.355182 Cu -0.865552 2.238272 1.019275 Cu 2.413388 -0.074164 -3.237249 Au 4.176848 1.522299 -2.151391 Au -2.130153 -0.708715 6.003639 Cu -1.855491 -1.023615 3.476546 Cu 0.731019 1.962796 -3.588218 Cu 0.373368 2.563805 3.254464 Cu -0.753264 2.017560 -1.438437 Cu 0.043070 0.105156 0.041961 Cu 3.772710 -2.199072 0.478769 Cu -0.082511 0.322883 2.423345 Au 4.349703 -1.131995 -1.831183 Cu 1.971904 -1.153418 -0.963384 Cu 0.260328 -0.375839 -4.745382 Au -0.230367 4.163619 -2.666681 Cu 1.378933 -3.257147 0.462697 Cu 2.123628 3.942659 2.062425 Cu -0.227715 0.564347 4.829329 Au -3.799982 -1.824865 -2.186339 Au -1.405990 -2.065464 -5.815447 Au -3.112875 1.985051 -0.284875 Au 0.551202 -1.432680 6.303093 Au 2.900348 -3.426063 -1.642090 Au 0.856880 1.687622 -6.135629 Au 0.149872 2.952806 5.768348 Au 2.648047 -2.983772 2.706889 Cu -4.366186 -0.266946 -0.171928 Au 2.589482 2.982293 4.451795 Au -1.007680 -4.283354 0.426341 Au -2.419746 -3.377134 2.497429 Au 4.097964 -0.687212 2.547878 Cu -3.362282 -0.693035 -4.553904 Au 2.384265 3.590556 -2.473808 Au 1.485107 -3.669377 4.999686 Cu -2.653630 3.043784 -2.661142 Au -3.188849 -3.299729 -4.254284 Au 2.631089 -0.384961 -5.785398 Cu 4.665976 -0.034007 -4.171367 Au -1.138200 -3.065006 4.871687 Au 2.952184 -1.396878 4.904932 Au -0.404470 4.576198 1.834825 Cu -4.201995 1.300864 1.939371 Au 0.426178 -0.748260 -7.253501 Au 3.095792 1.996858 -4.578257 Cu -2.103454 -3.780318 -1.928452 Au -1.211263 3.030138 -4.885342 Au -1.680701 0.619869 -6.142659 Cu -2.810831 3.539367 1.780816 Cu 0.179741 -3.916477 2.750563 Cu 0.483869 -4.390429 -1.733641 86 energy: -290.276422 eV, Rsuc: 7 Cu 0.205322 0.976506 3.973345 Cu -1.685425 -1.553547 1.230137 Cu -1.576852 2.771920 3.636358 Cu 0.414409 -0.819672 2.309461 Au 0.934273 3.385763 3.298414 Au -3.801125 -1.673882 2.596575 Cu -2.130377 -0.828036 -1.097870 Cu -3.164768 2.664306 1.516040 Au -0.139485 -4.851882 0.880938 Au -1.384222 0.923638 1.968239 Cu -0.664555 3.306638 1.235923 Cu 2.349334 1.867578 4.914492 Cu 1.136558 1.492056 1.650739 Cu 1.861798 3.843117 0.914017 Cu -0.919969 1.356834 -4.428419 Cu -1.531112 -3.300432 -0.692631 Au -3.377657 1.851846 -5.016731 Au 0.181122 -1.773741 -1.866463 Au 3.397700 -0.951738 -3.352108 Au 0.831763 2.877439 -5.590238 Cu -2.815363 1.082499 -2.637434 Cu -3.447408 3.487072 -2.909049 Cu 0.624993 -2.490247 0.488992 Cu -0.443968 0.635140 -2.177184 Cu -1.042445 3.008448 -2.420722 Au 2.385539 -0.602351 0.751345 Cu 1.930972 0.158255 -1.607957 Cu 2.474313 3.737686 -1.690643 Au -2.521565 -3.888449 1.654539 Au -4.606743 -0.423470 -1.541347 Au 1.369208 -2.222204 6.986223 Au -4.270423 2.167375 -0.786830 Au -1.183064 -1.652505 6.175933 Au 0.133780 -3.865086 5.201515 Cu -1.806066 1.663773 -0.382179 Au -2.430126 4.102301 -0.526044 Au 4.480943 -1.611659 3.406504 Cu -0.006784 -0.075663 0.054645 Au 0.712146 2.284422 -0.684483 Cu 0.077146 4.693101 -0.888277 Au -1.710740 5.447868 -2.647187 Cu 2.217371 -2.480310 2.515993 Cu 4.549347 0.297064 1.644797 Cu 3.145616 1.763942 -0.017706 Au 0.696448 0.372104 6.409908 Au -5.244619 1.564266 -3.185730 Au -0.179419 -2.205566 -5.394055 Cu 2.538053 0.034429 3.223147 Au 1.519319 -4.884145 3.026886 Cu -1.397465 2.081438 -6.697454 Cu 2.672357 1.040026 -4.955820 Cu 1.612863 -2.837824 -3.613481 Au -3.307271 -2.580173 -2.474122 Cu 0.818532 -4.163281 -1.434273 Cu -0.346257 -3.133816 2.802544 Cu -3.562985 0.192659 0.791168 Au -2.132543 -0.319586 -5.993101 Cu -3.426221 0.790115 3.374156 Au 4.714228 0.957215 4.165294 Cu 2.623995 -2.278972 -1.209917 Au 4.113898 -4.176043 2.676307 Cu -0.995065 -3.472081 -3.271701 Au -1.871444 0.946984 5.454254 Cu -1.572552 -1.022819 -3.592849 Cu -3.826766 -2.310624 0.066743 Au 2.482612 -4.194752 0.565688 Au 2.376845 -1.470177 -5.716083 Au 0.495365 0.317262 -6.337242 Au 0.020161 2.849715 5.685759 Cu -1.570747 -0.954201 3.734003 Cu 0.893228 -1.490264 4.599845 Au -2.424346 -3.296516 4.301837 Au 0.714645 4.593282 -3.410189 Au 3.311166 2.418235 2.518857 Cu -3.982803 -0.578923 -4.094274 Cu 0.924905 -0.416126 -3.919085 Au 4.421547 -0.366888 -0.913256 Cu 4.228675 -2.278592 0.898683 Au 3.116524 -0.602570 5.630808 Au 3.735743 1.641819 -2.590400 Au -3.661060 -1.049461 5.188084 Au -1.585746 3.840271 -4.781981 Au 2.798253 -3.256638 4.893107 Au -2.785979 -2.728345 -5.030430 Au 3.036903 3.555934 -4.247418 Cu 1.253613 2.090918 -3.187873 88 energy: -297.038996 eV, Rsuc: 8 Au 0.737199 -1.795148 4.285986 Au -3.295436 -0.499961 3.323937 Cu -2.250908 1.447337 1.855527 Au 2.485355 -2.194535 2.271943 Cu 0.111637 1.279389 1.227580 Cu -2.418609 -2.142025 1.452208 Cu 1.656797 0.193330 2.790516 Cu -4.623337 1.594666 2.455163 Cu 1.709130 -3.388329 0.112065 Cu 0.884231 -1.013892 0.680160 Au 2.427818 -5.829252 -0.539466 Cu 4.834008 -2.543602 1.443183 Cu 2.454894 1.000678 0.501119 Au 3.501285 2.750929 -1.053205 Cu -2.720700 0.098800 -4.068458 Au -0.710708 -2.641180 -0.462891 Au -2.647013 2.634400 -4.706387 Cu 1.282381 -1.636859 -1.747458 Cu 1.431242 2.469610 -2.676062 Au -4.770297 -0.900891 -2.787460 Au -3.940370 -0.138329 0.725525 Au 3.332810 -0.227662 -4.416757 Cu -0.373628 -3.237003 -2.941898 Cu -2.946929 3.241484 -2.210765 Cu -0.504840 4.062995 -1.950379 Cu -4.726247 -3.410556 -2.148026 Cu 0.514471 0.699214 -1.131870 Au 1.988729 4.799339 -1.828035 Au -5.680038 -1.775852 -0.432320 Cu 2.864228 0.388779 -1.924252 Cu -0.302156 1.774350 3.626776 Au -1.044961 1.647640 -2.856301 Au 4.180440 -0.110283 2.043104 Cu 0.929044 0.130174 -3.576951 Cu -1.434439 2.264506 -0.417736 Cu 4.146561 2.494522 1.530391 Cu 0.052883 -4.974244 -1.047121 Cu 3.247898 -1.331221 -0.083926 Cu -1.462418 -0.263433 0.114100 Cu 1.065930 3.041504 -0.217928 Au 4.130973 -3.740414 -0.708603 Cu 1.670037 -2.189329 -4.202041 Au -0.975809 -4.790556 3.408107 Au 3.443526 1.658666 3.911530 Au -0.138888 3.553560 -4.449379 Au 5.270466 0.147913 -2.681256 Au 0.685379 -5.337924 1.434673 Au -4.626836 1.688707 -3.268334 Au -0.723231 -1.413007 -4.795674 Cu -5.520500 0.765438 -1.024936 Cu 3.214034 -0.907730 4.338680 Au -2.302091 4.646648 -0.114986 Au 1.859204 1.948812 -5.142530 Cu -1.111004 -0.882852 -2.325186 Cu -3.109192 -1.865400 -1.025948 Au 2.036820 -3.970597 -2.388709 Cu -1.736399 -2.441681 3.980294 Cu -3.051433 0.667982 -1.580901 Cu 3.711761 -1.949616 -2.525763 Cu -1.716744 -4.552432 0.910912 Au -1.538052 5.946111 2.137299 Au 2.830440 4.622769 0.767951 Au 1.012763 5.200692 2.791713 Au 1.334974 0.640204 5.282615 Au -3.383536 -4.007443 2.854851 Au 1.306283 -0.442162 -6.107989 Au 0.271123 5.465343 0.131913 Au -4.121381 -3.813518 0.325794 Au -2.774939 -2.489840 -3.530734 Cu 1.516122 -4.152041 3.541756 Cu -0.803527 -0.548880 2.611188 Au 5.659483 -1.589029 -0.800348 Au 3.311175 -4.677202 1.716755 Cu -0.613153 1.136752 -5.312928 Au -1.145503 4.137358 4.130063 Cu 1.741991 2.775559 2.281635 Cu -0.037626 -2.899999 2.016493 Cu 3.814291 2.099987 -3.489546 Au -3.207100 3.793238 2.336324 Cu -4.878662 -2.080368 2.032715 Cu 4.852847 0.740789 -0.262828 Au 3.521345 4.270648 3.345798 Au -3.955332 2.489319 0.069476 Au -2.381687 -4.345334 -1.640676 Cu -0.693092 3.578702 1.660888 Au 1.417265 3.316321 4.763444 Au -2.795131 1.962315 4.296082 Au -1.257391 -0.125874 5.086716 90 energy: -304.164294 eV, Rsuc: 10 Cu 0.558765 1.199554 0.497949 Au 0.543317 0.626204 3.026710 Cu 1.061510 -2.919068 0.855046 Cu 2.123884 -0.643589 1.430728 Cu 1.502103 3.381066 -0.395592 Cu -0.760411 3.332719 0.878548 Cu -1.542691 -0.864020 3.483196 Cu -1.203818 -2.493925 -0.351561 Cu 0.869484 -0.973126 -0.805499 Cu 3.348770 -0.650039 -0.781627 Au -0.539388 2.309714 -1.524340 Cu -3.911229 -0.172529 -0.783354 Cu -1.421615 0.106527 -0.584269 Cu -0.646562 0.786541 5.234707 Au 0.204189 -5.222213 1.642980 Au -0.308285 -1.774521 5.546921 Cu 4.019021 3.724763 -0.410292 Au 1.441559 2.319406 4.781279 Cu -2.755900 -1.165968 1.216741 Cu -3.712295 -3.304002 2.030160 Au -3.162100 -2.965169 -4.303454 Cu 4.359252 1.527460 -1.682275 Au -3.965507 3.268273 -2.295976 Cu -4.722216 -1.728897 -2.668904 Cu -0.202402 0.086461 -2.835833 Au 2.752475 3.333114 -2.639430 Cu 4.052047 3.200849 2.145156 Cu 1.481196 2.846524 2.155359 Cu -1.646055 1.101466 1.775060 Au 1.033515 0.080815 -5.106959 Au 3.719088 -2.597003 0.932624 Cu 4.620390 -0.214318 1.523371 Au 3.661062 -3.081696 -3.680237 Au 2.509076 5.583328 -1.392349 Cu -2.137575 -3.971159 -2.150572 Au 3.419593 -1.511104 3.427684 Au 5.635467 1.938524 0.535228 Au 0.178991 5.557720 -0.103442 Au -2.750028 -0.710578 5.748216 Cu -0.325454 -0.953902 1.339233 Cu 1.769664 -0.288271 5.016538 Au 3.058002 1.550743 0.536035 Au 0.179808 5.010519 2.597591 Cu -4.147389 0.921755 1.679056 Cu 0.866628 -1.946719 3.269722 Au -2.191270 -4.737381 0.381164 Au -2.201973 -5.294848 2.972814 Au 2.375094 -3.993090 2.812886 Cu -1.921880 4.418250 -1.147982 Au -3.788472 -2.776991 -0.537906 Cu 0.057768 -2.498792 -2.582927 Cu 2.138991 -1.049103 -3.050786 Au 5.857348 -0.351048 -0.670070 Cu 1.801481 1.184902 -1.714558 Au -2.258073 -1.410109 -2.409387 Cu -0.772906 2.774590 3.480604 Au -4.238137 4.319426 0.123884 Cu 1.484362 -4.480329 -3.217042 Cu 2.446765 -4.859154 0.338609 Cu 4.827537 -2.602577 -1.393803 Cu 3.058667 1.145780 -3.922771 Au 3.442473 -0.999853 -5.341414 Au 1.283989 -2.604314 -4.924974 Au 2.524890 4.453014 3.811739 Au -0.828168 -4.085946 -4.317086 Cu -1.050123 -1.487436 -4.681373 Au -1.373806 1.117731 -4.862163 Au -2.114859 5.517645 1.226867 Au -5.321663 1.909136 -0.395335 Au 2.540738 5.070867 1.239012 Cu -2.798782 2.188587 -0.217706 Cu -1.692132 3.311953 -3.538395 Au 4.688336 -0.646242 -3.019040 Cu -1.191630 -3.107823 2.162509 Au 2.121311 -2.872401 5.294101 Au -3.014380 3.221622 2.197639 Cu -3.420451 -0.391491 -4.438057 Cu 0.694230 2.274268 -3.773538 Au -5.084530 0.813114 -2.826488 Cu 0.418557 4.455983 -2.429231 Au 2.332228 -2.992209 -1.366448 Au 0.161561 -4.580516 -1.004656 Au -4.117890 -1.069500 3.400396 Au -2.876353 1.278648 4.006021 Cu 3.045707 1.062723 3.139718 Au -2.528955 -3.053205 4.392419 Au -3.758198 2.157404 -4.687375 Cu -2.566564 1.139246 -2.583288 Au -5.281418 -1.320067 1.055350 Au -0.017357 -4.192696 4.208197 92 energy: -311.230251 eV, Rsuc: 7 Cu -0.500325 -2.165463 2.771392 Cu -2.817067 -3.102600 1.857869 Cu -0.798477 0.336171 3.447634 Cu 1.722124 -2.952033 1.663241 Au 1.461753 -0.498806 2.387497 Cu -4.563966 -1.097242 1.953850 Cu -3.283509 1.009925 3.023155 Cu -1.269356 2.753395 2.521934 Au 3.036423 -4.764532 0.352316 Cu -0.178344 0.971724 1.116817 Au 0.692523 3.345400 0.907421 Au 4.268572 -2.603309 1.383106 Au 4.287181 1.469182 -3.778658 Au 2.585468 2.998388 4.982776 Au 2.178922 -1.295885 -2.433088 Cu -2.140625 -2.311626 -0.468820 Cu -0.741015 0.772643 -2.983961 Cu 2.621889 3.464193 -3.620351 Cu 3.395284 0.793574 -1.447493 Au -2.832504 -4.770045 -0.156539 Cu -2.605246 1.705292 0.665578 Au 2.575103 -4.896907 -2.291382 Cu 1.321854 -3.206842 -0.878199 Cu 0.923006 0.414528 -1.080541 Au 0.094883 3.214623 -3.253223 Cu 2.581953 -1.108954 0.117543 Cu 4.638906 -0.920605 -2.880286 Cu 2.070350 4.355745 2.803992 Au -2.139464 -0.679584 1.523101 Au -5.221684 -1.417262 -2.289856 Au -5.086372 1.314002 1.146902 Au 2.987664 -0.609311 -4.911003 Cu 0.802532 -1.175232 4.761659 Cu -0.569848 -3.863556 0.748571 Cu -0.751519 2.392803 -0.968201 Cu 0.048211 4.772638 -1.131532 Cu 5.864186 1.135098 -1.821808 Cu 0.092666 -1.446953 0.440239 Cu 2.333199 1.361633 0.803623 Au 3.691882 2.360374 2.717515 Cu 3.849039 -2.864992 -1.251237 Au -1.469572 -2.690295 -4.104115 Cu 3.993877 -0.126272 2.013991 Cu -3.870282 -0.350498 -0.383283 Au -2.309221 4.663310 3.855234 Cu -2.704966 -0.911524 -2.663675 Cu -3.382592 -3.323874 -2.357529 Au 0.009690 1.526692 -5.308425 Au 2.548231 1.925093 -5.684190 Cu -2.258149 2.331077 -4.184189 Au 2.515632 5.120209 -1.625946 Cu 2.784477 0.506336 4.283526 Au 0.576752 1.308767 5.437104 Cu 3.064701 -2.005143 3.604138 Au 5.087418 -0.779300 -0.340857 Au 0.712391 -5.743672 -0.523440 Au 3.357464 -4.511542 2.981151 Au -1.918526 4.226022 0.482763 Cu 1.160990 1.978467 3.032271 Cu -2.748951 -1.399750 3.838602 Au 3.547762 -3.039012 -3.860502 Au -4.604003 -2.792000 -0.023768 Au -1.197221 -6.320903 1.195523 Au 4.324889 3.200683 -1.728055 Au -1.195696 -4.602728 3.160990 Au -3.817968 3.398181 2.168165 Au -1.499143 -0.323299 5.782951 Cu -0.302468 -1.638333 -2.104331 Au -4.542722 3.180603 -3.110988 Cu 0.466367 -0.923243 -4.427532 Au -5.539556 1.259429 -1.528166 Cu -3.002864 1.556292 -1.917418 Cu 1.059850 -5.329137 2.045524 Cu -1.472854 0.041188 -0.756582 Au -2.253815 4.033021 -2.188150 Cu 3.206691 3.763540 0.532512 Cu 1.733213 1.099881 -3.387890 Au -6.357084 -0.781664 0.096336 Au -1.969069 2.178085 4.898706 Au 1.591498 5.790907 0.692389 Au -4.323922 0.646890 -3.939606 Cu -4.165746 3.261391 -0.486086 Cu 1.763250 2.742295 -1.340578 Au -1.994895 -0.197982 -5.029101 Cu -0.349993 5.181081 2.274611 Au -0.910272 -4.118263 -1.894542 Au -3.981657 -2.007257 -4.581099 Au 0.128889 3.861689 4.446217 Au 1.142823 -3.656305 4.085719 Au 4.890099 1.750214 0.448057 Cu 0.996460 -3.305373 -3.496920 Au -1.146456 -2.843565 5.168930 94 energy: -318.152523 eV, Rsuc: 4 Au 4.369968 3.982577 -2.621535 Au 2.204924 -4.596349 3.671077 Cu -2.023880 1.598552 -2.970745 Au 2.995359 2.965657 4.160227 Au 3.903790 -0.237373 -1.137645 Au 1.658226 -5.534560 1.149020 Au -3.286633 3.843089 2.221194 Cu -1.384763 -3.385758 1.196152 Cu 2.751728 3.694796 1.626370 Au -2.966699 -5.154509 2.162820 Au -4.826195 -0.394914 1.114722 Au -2.208064 -3.058863 3.625426 Cu 1.418847 -1.985887 -4.502891 Cu 0.968410 -0.214753 4.180817 Cu 1.436078 0.211594 -0.646626 Au -1.372050 1.503751 -5.483039 Cu 2.864591 2.086325 -1.583586 Au -2.315610 -1.019448 0.662769 Au -0.364555 -4.952311 2.962912 Cu 5.281921 1.647155 -2.094028 Au -0.589776 3.526347 -3.908030 Au 2.464055 4.526326 -0.871611 Au 1.829811 -1.692590 6.068821 Cu 0.508065 -3.901024 -0.504756 Cu 0.405578 1.835996 -2.281674 Cu -1.903751 4.730087 0.223243 Cu 4.771319 -2.569815 -0.615544 Cu 1.142940 -3.107854 1.902867 Au 3.157376 -2.337777 -2.663363 Cu -0.027800 4.254621 -1.513556 Cu 0.718739 -1.794968 -2.085683 Cu 0.055451 -1.611946 0.261038 Au -1.495552 2.361890 -0.579412 Au 2.690868 0.818725 5.751128 Cu -2.838937 1.374460 1.449216 Cu 3.128600 1.285345 0.839657 Au 4.664298 3.179362 -0.097482 Au 3.637313 -3.656590 1.514998 Au -4.503519 -1.736948 -4.634683 Au 3.593639 1.923085 -4.037740 Cu -0.874165 3.063795 1.818010 Cu -3.419398 0.638945 -0.945271 Cu -0.654941 -1.318246 2.594239 Cu 3.366808 0.523139 3.329408 Cu 0.359917 -2.824806 4.311777 Cu 1.705488 -0.594808 1.779058 Cu -0.419774 0.694879 1.013411 Cu -4.086427 -1.901202 -0.916255 Cu 1.003968 2.597898 0.104397 Cu -1.790777 1.425573 5.757659 Cu -1.101316 1.055918 3.392812 Au -0.923976 -2.756414 -3.800217 Au -5.277383 2.105295 1.902345 Cu 1.110772 1.673696 -4.740846 Au -5.160625 -0.260628 -2.591258 Au -2.114247 -1.072522 -5.501774 Au 0.579637 4.987341 0.907498 Au -1.283193 5.534064 2.635387 Au 1.262687 1.802690 2.555843 Cu 4.554316 -0.393834 -3.559410 Au -5.884289 1.367710 -0.575939 Au -3.214025 -4.310892 -0.369266 Au 2.870891 -0.146437 -5.457065 Cu -2.505951 3.983958 -2.218355 Cu 0.828928 4.184278 3.342087 Au 1.019589 -6.219350 -1.418332 Cu -3.746373 0.751341 -4.561551 Cu 1.199133 -4.088385 -2.922530 Cu -3.917647 3.054460 -0.168104 Au -1.347195 -0.966306 5.035682 Cu -0.352025 -0.198253 -3.772171 Cu -2.692751 -0.942531 -2.959444 Au 4.221474 -1.028850 1.430828 Cu 2.125236 0.055245 -3.036265 Cu 2.413534 -2.107818 -0.165999 Cu -3.840630 -2.762892 1.623183 Au -3.524701 1.729203 3.906102 Au -3.418201 -3.422714 -2.925994 Au -1.002181 -5.818448 0.392746 Cu -1.610205 -2.557125 -1.308298 Cu 5.576358 0.866790 0.400515 Au 2.991463 -4.450648 -1.031387 Cu 1.874023 3.686773 -3.246488 Cu -1.004916 -0.039764 -1.335326 Au -4.459126 2.341206 -2.600418 Cu -3.075479 -0.660770 3.078910 Au 4.840920 2.341302 2.385295 Au 0.394583 -0.383015 -6.198359 Au 2.801472 -2.000821 3.611467 Au 0.275848 0.308725 6.676535 Cu 0.626817 2.201666 4.989363 Au -1.499086 3.464955 4.273478 Au -3.117135 3.305669 -4.634848 Au -1.199831 -4.924533 -2.197715 96 energy: -325.174347 eV, Rsuc: 5 Au -0.584281 5.312785 -3.019642 Au -2.344097 -0.327302 5.726799 Au 3.088777 -2.720720 3.243723 Au -1.346335 -5.649912 -0.594619 Au 1.045285 -0.869274 -3.710804 Au 2.390081 -4.623493 1.460983 Cu 1.785563 1.231035 4.557786 Cu -3.225652 -4.257356 0.558351 Au 1.250492 -4.441448 -4.174335 Cu 1.168473 3.947126 -4.324318 Au 4.736257 -2.015501 -1.654239 Au -2.988027 -2.890752 5.597687 Cu -2.515788 -0.831460 -0.362552 Cu -1.738560 -3.175825 -1.153251 Au -3.509595 -4.945203 -1.928418 Au -2.008178 1.256005 -1.793524 Au -4.997669 -0.168190 -0.363910 Cu 2.900631 -2.665038 -3.457273 Cu -4.077326 -1.879545 1.346543 Au 4.284014 2.413209 -3.288858 Cu -2.333619 4.729328 1.577698 Cu 1.832352 1.618422 -3.620272 Cu 2.387208 3.480178 2.999690 Cu -4.801941 0.526378 2.123657 Au -5.796608 2.195711 0.408551 Au 2.682335 -3.735078 -1.059315 Cu 2.300347 -1.220432 -1.500206 Cu -0.115098 2.925783 -2.402511 Au 0.689443 1.945284 -5.870134 Au -1.279326 3.402756 -4.724874 Au -3.165004 -3.573396 3.055342 Cu -0.084252 -0.533750 -5.960430 Cu 2.981516 1.289679 -1.393845 Cu 0.462230 4.938826 -0.741159 Cu -2.929468 -2.842532 -3.351562 Cu 0.143067 -0.814762 2.078578 Au 0.870055 1.651045 2.247089 Cu 0.894853 -5.378945 -1.804041 Au 3.709601 -0.202838 -3.435182 Au 0.185705 0.296026 6.359359 Cu 2.602150 -0.253322 2.590716 Au -1.828793 1.309192 -6.349510 Cu 1.620881 0.204572 0.371189 Cu 0.546873 -2.932098 -2.275409 Cu -1.399259 3.216499 -0.208770 Cu 0.579037 -3.216325 2.708518 Cu -0.782527 0.851191 0.408140 Cu -0.044846 -1.451163 -0.372762 Cu 0.478353 0.608532 -1.758883 Cu 2.075688 -2.162267 0.911246 Cu 0.336846 -3.871998 0.169353 Cu 1.050752 2.566941 -0.146876 Au 0.149873 4.178981 1.715969 Cu -4.458464 1.913894 -1.801415 Au -2.361975 -0.149037 2.127502 Au -1.549715 2.221258 5.831637 Cu -0.602694 -2.645308 -4.552755 Au 4.133423 1.598797 3.480506 Au 5.477783 0.649155 -1.511886 Au 4.780179 3.743340 2.005841 Au 5.702111 1.327030 1.173752 Au -3.288970 1.655539 -4.103873 Au -1.145533 -4.967337 1.973125 Au -1.970772 5.603431 -0.846022 Au -2.396071 -0.792207 -4.821590 Cu -2.564236 3.657214 -2.487926 Au 1.053431 -1.301498 4.415733 Au 3.593082 -0.604485 4.922970 Cu 2.392166 0.064324 -5.603579 Cu -0.598980 -2.156317 6.131363 Cu -3.183352 1.390260 4.002182 Cu -3.726038 -0.464963 -2.613434 Cu -3.882514 -1.193852 3.850774 Au 6.449516 -1.160981 0.293978 Cu 0.052401 3.149961 4.093782 Au -3.910448 3.928298 -0.289758 Cu -0.705813 0.640803 3.979486 Au -0.955956 -4.174886 4.521006 Au -4.234691 -2.565356 -1.145138 Cu -0.737318 0.994767 -3.994403 Au 2.610216 4.442000 0.609944 Cu 3.204530 1.936294 1.115718 Cu -1.567272 -2.511871 1.340301 Au 1.697095 -2.407630 -5.724191 Au 4.645759 3.149287 -0.674995 Au -1.163859 -4.715754 -3.137473 Cu 4.000182 -0.470346 0.332744 Cu -3.252333 1.545641 0.417432 Cu -1.427080 -1.813256 3.790423 Au -2.362701 3.922072 4.027338 Cu -1.606546 2.338067 2.231756 Au -4.138184 3.043471 2.294142 Au 2.317522 3.727333 -2.059265 Cu -1.246786 -1.098161 -2.571113 Au 5.092652 -0.901891 2.663527 Au 4.503763 -2.992657 0.896368 98 energy: -332.341409 eV, Rsuc: 9 Cu 0.698772 -2.218104 -3.297263 Cu 2.278169 2.484554 3.078128 Au 3.403268 -1.519925 4.318460 Au 1.192320 3.096111 5.345658 Cu -0.265829 1.917843 3.515057 Cu -2.288501 -4.172896 2.050371 Cu 5.019660 -0.610458 2.487288 Au -1.612455 -5.135871 -3.451215 Au 1.938506 -5.654650 -0.727467 Cu 3.279937 -1.602302 -3.738644 Cu -0.162002 2.230305 -2.982021 Cu -4.104662 -1.205861 3.605471 Au -1.741273 -2.143314 3.644162 Au -3.449542 -3.682199 -4.672233 Au 2.633402 -3.650885 -2.302498 Cu 0.782115 1.422647 1.309879 Au 3.961662 0.481774 -2.348249 Cu 0.365601 3.849735 1.906847 Au 2.402182 3.166462 0.504588 Au -2.625599 -1.098544 -4.860849 Au -4.310047 -1.915855 -2.891430 Cu 3.909908 4.269656 2.155840 Au 3.567240 -1.701352 0.754033 Cu 2.264383 -1.265063 -1.472764 Cu 0.130327 -0.537456 2.895025 Cu 3.898928 -4.046098 -0.076961 Au -2.107941 -3.349915 -0.402898 Au 2.328438 -4.880980 1.825700 Au 4.111743 1.068186 4.284900 Au -0.211324 -5.039963 0.739643 Au -4.000072 -5.009910 0.320823 Cu 2.615035 0.057220 2.471742 Au 5.400363 0.075373 -0.071624 Au 1.552240 3.951103 -3.859166 Cu -3.476705 0.565354 -2.987980 Au -5.416264 -0.892110 1.429060 Cu 1.198016 -0.911008 0.711895 Cu 1.506699 0.246962 -3.355954 Cu -2.232435 0.344443 2.872288 Cu -0.271260 -1.762385 -1.055955 Au 1.540687 0.514271 4.779954 Cu 2.176237 2.299595 -1.903414 Cu -1.129799 -0.114014 0.668891 Cu 2.914501 0.712510 -0.005996 Cu 0.017057 -4.195153 -1.728227 Cu -3.525563 0.739272 0.675598 Au -4.663130 -3.309010 2.168787 Cu -1.831161 -2.644310 -2.887985 Cu -2.719842 -0.957513 -1.109183 Cu -0.514927 -2.537669 1.417895 Au -0.793931 4.404428 4.132173 Au -0.647761 4.718282 -2.453610 Au -2.625848 3.011612 -3.100792 Cu -4.571659 -2.583102 -0.356963 Cu 1.799147 -2.459792 2.536188 Cu -2.720241 2.767411 3.541088 Cu -1.883353 1.476764 -1.173021 Cu -3.687664 -4.292152 -2.152983 Cu -1.701626 1.315897 -4.817745 Cu 1.758755 4.784854 -1.398120 Au 4.102066 4.975652 -0.313378 Au -1.358222 2.324924 5.748022 Cu 0.058794 3.056918 -0.558198 Au -0.854493 -3.143125 -5.226239 Cu 4.560492 2.469914 -0.731453 Au -0.908537 3.784373 -4.975824 Au 1.776593 -2.623561 -5.535325 Au -1.596131 2.318337 1.285773 Au -4.331743 2.348400 -1.188433 Au 3.911820 3.934445 -2.684353 Cu 2.004348 5.623392 1.073598 Au 0.964329 -4.729634 -4.061615 Au 4.448367 1.803200 1.769008 Cu 0.000457 -0.691106 -5.236170 Cu -2.351007 3.921313 -0.598129 Au -4.698516 1.218466 2.930274 Cu 0.528284 0.639161 -1.087312 Cu -2.017115 4.746826 1.879691 Au -1.007117 -0.210537 -2.932206 Au 0.726763 -2.094464 4.869839 Au 2.536062 -4.065340 4.378831 Au -0.349524 5.492533 0.052720 Au -3.336025 0.751513 5.116524 Au 2.541068 -0.133889 -5.646479 Cu 1.537995 -3.243588 0.033916 Cu -2.923223 -1.674003 1.387135 Au -0.049214 6.363641 2.493002 Cu -1.927028 -5.769359 -0.993154 Au 4.718056 -2.038468 -1.630093 Au -5.194521 -0.156684 -1.121240 Cu -0.966656 -0.120918 5.094132 Cu 4.198358 -3.262854 2.580463 Au 0.790035 1.772261 -5.329543 Cu -5.890004 1.538593 0.685855 Cu 3.136570 1.970999 -4.244045 Au -4.070416 3.264114 1.312934 Au 0.037256 -4.209274 3.308888 Au 1.898898 4.975030 3.588364 100 energy: -339.536425 eV, Rsuc: 5 Au 4.486364 -0.176284 -4.031530 Au -1.374814 -0.132635 5.946190 Au 1.149073 0.953170 5.975297 Au 0.782079 -3.981078 4.672798 Au -5.886816 1.477054 -1.757110 Au -3.481007 -0.809402 4.336338 Au -2.890522 -1.743280 -4.426305 Cu 1.101073 -5.021685 2.288814 Cu 0.365776 -2.618150 2.558805 Cu 0.329095 -0.444866 3.954514 Au -1.033381 2.586643 5.702190 Au 2.453160 -2.019806 4.129708 Cu 2.770743 0.518404 4.020811 Cu -3.602875 3.487552 1.572973 Cu -4.198937 -0.737146 1.826203 Au -4.250522 1.500964 3.124641 Cu -5.013564 1.485728 0.677378 Au -1.422484 -3.405195 -5.867584 Au -0.812459 -5.680776 0.703713 Au -1.700201 -1.084372 2.362787 Cu -1.772903 1.095892 3.725086 Cu -2.816085 3.444255 4.033226 Cu 0.773630 -3.638007 0.161123 Cu 1.945386 -0.752731 1.978630 Cu 0.671624 2.154606 3.776759 Au -2.212736 5.449679 2.497645 Cu 0.004432 0.523033 -3.997548 Cu 3.876707 0.205211 0.471009 Cu -4.327791 -0.119841 -3.077225 Au 0.735345 -1.751385 6.127989 Cu -0.370197 -2.018872 -3.909937 Au -1.011697 -0.744820 -6.075082 Au -1.286198 -4.529668 3.146399 Cu 2.093589 -1.150892 -3.946358 Au 1.402277 4.201694 2.352130 Au -1.005572 -2.650673 -1.491580 Cu -1.863379 -0.443416 -2.511045 Au -0.475974 1.850071 -6.082842 Cu 0.611291 -0.724742 -1.944950 Cu 0.976090 1.857356 -2.061170 Cu -1.471601 2.125105 -2.657015 Cu -3.514757 -2.380296 -1.995727 Au 2.397817 1.494772 -4.163342 Cu 0.405120 3.162534 -4.107039 Cu -2.003351 -3.952190 -3.404514 Cu -3.335472 1.179277 -1.174318 Au 0.379504 -4.483273 -4.202710 Au 4.544259 4.412637 -1.020761 Cu -1.652134 -3.258826 0.936122 Cu -0.877051 0.840744 -0.596440 Au -2.811422 5.418436 -0.025584 Au 2.908399 -3.597635 -4.371776 Cu 1.424957 -3.070138 -2.297338 Cu 1.502656 0.547367 -0.058120 Au -0.095651 4.198652 -1.767612 Cu -0.409022 5.072053 0.698037 Cu -0.175323 -5.057586 -1.729650 Cu 3.016082 0.215706 -1.989683 Au 4.604952 2.165438 -2.609211 Au 2.458192 3.864413 -2.699833 Cu 1.396149 0.096840 -6.042015 Cu -0.430457 4.514361 4.105885 Cu -2.562680 4.385151 -2.395134 Au -4.416616 3.493375 -0.856945 Cu 3.233195 -4.060750 -0.651724 Au -3.319922 -5.203183 1.569531 Au -4.170506 -2.950270 0.467526 Cu -2.512703 -1.040466 -0.093353 Cu -2.554973 1.129191 1.266631 Au 1.381186 3.641834 5.714833 Au -3.502533 1.539702 5.649654 Cu -0.047075 -1.314084 0.442336 Cu -0.085568 0.805698 1.809383 Cu -1.892830 3.094065 -0.291804 Au 2.054338 4.836268 -0.184149 Cu -2.443066 0.851356 -4.653771 Cu 2.378248 -1.727169 -0.342842 Cu 2.305405 1.795287 1.885799 Cu 0.581726 2.805457 0.295370 Au 2.793956 -3.188798 1.744206 Au 4.741143 1.418310 2.559793 Au 4.827782 -2.214049 0.252297 Au 5.492016 2.162480 0.057117 Au 3.911920 -2.207614 -2.338857 Cu 3.832801 3.689351 1.433890 Cu -3.302276 -2.960991 2.898949 Au -3.977618 2.434130 -3.323525 Au -2.688915 -4.681870 -1.013070 Cu -1.294279 -2.341255 4.546175 Au -4.996864 -0.712774 -0.657626 Cu 4.327866 -1.160638 2.560629 Cu 2.997563 2.435211 -0.594854 Au 2.260385 -5.459219 -2.548727 Au -1.139724 3.077754 2.164300 Au 1.686704 -5.970722 -0.057110 Au 5.542078 -0.165771 -1.476020 Au 3.190816 3.055596 3.948751 Au 1.096084 -2.457202 -5.958463 Au -2.023767 3.440441 -4.750894 Au 6.317237 -0.193816 1.151455 102 energy: -346.361977 eV, Rsuc: 4 Au -4.088200 -2.148959 0.196667 Au 0.581898 2.117907 5.918150 Au 0.411493 -2.298859 -2.059770 Cu 0.917238 -1.132253 4.261771 Au 2.571653 -4.519850 -0.193639 Cu 1.471638 1.369938 3.629606 Au -2.399938 4.309906 2.629469 Au 1.143589 -5.055273 2.024661 Au 1.727908 -1.597434 -6.272581 Cu 0.694169 -0.684030 -4.048342 Cu -0.104416 -0.019155 2.222407 Au 1.298621 1.688934 -3.202831 Cu 0.993506 -4.740636 -2.232848 Au 5.422192 1.154376 1.498181 Cu -0.512720 -1.376454 0.122783 Au 4.492032 3.404242 0.243565 Au -0.078001 5.001893 -0.957398 Cu 1.285101 0.440363 0.164773 Au 2.907400 3.200931 -4.638039 Cu -2.630123 -0.426612 -1.049976 Au -3.453774 0.206760 3.858611 Cu -1.673737 -1.293069 -3.238834 Cu -4.471140 2.544607 -1.739209 Au 2.520841 0.243082 5.752583 Cu -0.317407 3.268623 3.811669 Au -3.430348 -4.597538 2.576150 Au -5.121391 0.092941 -1.062487 Cu 3.963501 0.732469 3.631502 Cu 1.907683 -2.179759 6.299692 Cu 2.263539 0.785545 -5.386485 Cu -1.987668 -2.864554 -1.242320 Au 5.369841 1.321972 -1.272266 Au -3.085354 2.983422 -3.942273 Au -2.116340 5.916113 0.478644 Au -0.497904 -2.903145 5.725419 Au 0.707752 -6.413686 -0.268643 Cu 1.909273 4.024501 -2.322602 Cu -1.924545 -3.018648 1.340837 Cu 2.992644 -3.159687 2.063578 Cu 0.536450 -2.523170 2.124806 Cu -0.952543 0.691606 4.475742 Cu -2.072824 1.971044 -1.798379 Cu -1.956643 1.798466 2.426727 Cu 1.345256 -3.124980 -4.247116 Au 4.409528 -2.638402 -0.068964 Cu -3.394694 -4.588807 -0.036307 Au -2.036910 2.096059 -6.212113 Cu -0.930437 -4.195587 3.430519 Au -3.526466 -4.336493 -2.623710 Au -0.752434 -2.241263 -5.491696 Au 2.365775 -0.647971 2.186389 Cu 2.904903 1.845151 1.539559 Cu 0.424865 2.656728 -5.390207 Cu -3.959290 -2.138152 2.824687 Cu 1.987100 3.985324 0.299428 Cu 2.221203 -0.428499 -1.992172 Cu -2.569467 -0.539247 1.509749 Au -1.391281 -5.580717 1.238894 Au -2.614179 4.512924 -1.785802 Cu -1.138520 1.173260 -3.999253 Cu 4.695974 -1.040326 -2.085925 Au 0.407660 2.425186 1.555221 Au -2.993814 -3.409321 4.854401 Cu 3.794867 1.101096 -3.329095 Cu -1.135539 1.000436 0.245741 Cu 2.893320 -2.906958 -2.179192 Au 6.282243 -0.842522 -0.026939 Cu 4.817304 -1.282903 2.096406 Au 2.046187 3.959590 2.923195 Au -4.135957 4.081825 0.427161 Au 4.588817 3.207990 2.955949 Cu -3.532007 1.560479 0.382979 Cu -1.122405 -3.783468 -3.480110 Au -1.486845 -1.699539 3.494445 Au 0.038701 -0.409460 6.570406 Au -3.585516 0.458811 -3.267891 Cu -0.580192 3.536375 -3.101781 Cu -0.053932 4.890537 1.658442 Au 3.501450 -1.791969 4.284377 Au -5.997823 2.159538 0.384278 Cu 0.358342 2.514811 -0.999900 Cu 2.843580 1.943351 -1.101748 Au -0.131158 0.289085 -6.262912 Cu 0.082421 -3.865665 -0.024049 Au -1.407320 -5.381091 -1.488107 Au 3.049072 2.772090 5.083916 Au 1.001424 4.977407 -4.471690 Au -2.635175 2.621983 4.718703 Au 1.572870 -3.634330 4.217903 Au -1.385399 4.486659 -5.333211 Au 4.378726 3.483153 -2.449324 Cu 3.744792 -0.157604 0.074541 Cu -2.312835 -1.081480 5.772938 Cu -0.229843 0.171694 -1.862843 Cu 1.929555 -2.021477 0.017241 Cu -4.130097 -1.902814 -2.390056 Au -5.094573 -0.070681 1.661351 Au 3.192195 -1.289170 -4.154977 Au -3.213591 -2.705713 -4.622487 Cu -1.662479 3.405131 0.331910 Au -4.445662 2.461365 2.646028 Cu -2.507234 -0.358298 -5.456252 104 energy: -353.508019 eV, Rsuc: 5 Cu -0.670929 -0.976757 3.960879 Cu -2.280142 2.920226 -0.266685 Au -4.738200 -0.621869 2.416793 Cu -1.569453 -3.481921 -0.203649 Cu 0.348966 0.775374 -3.848975 Au 4.428301 -0.879746 -2.858324 Cu 0.139742 0.409569 2.042500 Au -1.880234 -4.494839 4.203176 Au -0.538387 3.913584 2.861745 Cu 1.289994 -1.830007 2.408509 Cu 3.574010 0.319230 -0.753400 Au 0.948333 -3.208948 -6.079869 Cu -3.776658 0.866622 0.493510 Au -5.241390 -1.182202 -0.220417 Au -4.119016 -1.098575 -2.738260 Cu -2.739194 0.924654 -1.914305 Au -6.297830 1.054624 0.913527 Cu 0.145854 -1.806896 -4.001373 Cu 2.863616 0.602769 -4.325782 Au -1.023493 2.795343 6.384478 Au -4.495907 2.136111 2.635760 Au 0.108030 6.408749 -1.675377 Cu -2.223973 -0.710441 1.901276 Au -3.616141 -2.830459 1.266596 Cu 0.844609 -3.747423 0.740461 Cu 0.597606 3.379158 -3.653279 Cu 1.880229 -0.740309 -2.384478 Au -1.400597 4.310309 -2.267000 Au -3.306790 5.225991 -0.637890 Au 0.514644 -2.809513 -1.638036 Au -1.043163 -2.935683 2.300013 Cu -1.990784 1.858833 2.161222 Au -1.258664 0.183944 6.241905 Au -2.978519 -5.485821 -0.766399 Au 5.060903 2.301486 -0.134399 Cu 4.193515 -0.070904 3.637124 Cu -2.949217 4.142693 1.804824 Au -1.550036 -2.473063 5.796243 Cu 4.591870 1.688743 -2.620942 Cu 2.535029 2.469579 0.306661 Cu 0.039542 2.621742 0.739683 Cu 3.788282 -2.079286 1.978434 Cu 1.091610 0.518781 -0.314585 Cu -0.595614 -0.529018 -1.910920 Cu -1.339579 0.693949 0.095215 Cu -0.247285 -1.479232 0.401719 Cu -2.697431 -1.241342 -0.561873 Cu 3.047147 -3.000570 -2.057653 Cu -3.256643 -2.507250 -4.682181 Au 2.666989 0.231529 1.659596 Cu 2.239509 -1.730928 -0.007208 Au 2.084324 1.855566 -2.212210 Au -5.275757 1.172829 -1.618468 Au 4.792361 -1.926003 -0.398296 Cu 1.112815 1.277729 6.152442 Au 1.309641 2.161719 -5.749891 Au -4.803526 3.207654 0.150951 Cu 1.255319 -4.091116 -3.659638 Cu 4.128093 2.229253 2.289245 Au -2.874841 0.413356 4.124514 Cu -1.991005 -0.344814 -3.982034 Au 3.282901 -0.165460 6.090874 Au 2.464141 5.996408 -0.543128 Au -4.085793 1.296110 -4.040602 Au -0.874598 5.009991 0.393641 Cu -3.751551 3.204729 -2.273200 Au 2.679733 -2.072925 -4.438000 Cu -2.386048 -5.010599 1.711502 Au -1.133012 -3.971386 -4.610769 Au 1.894228 -6.134081 1.060254 Cu -1.893934 -2.554063 -2.573415 Au -1.299699 -1.708287 -6.148814 Au 2.894340 -2.158420 4.405944 Cu -1.764754 2.302554 -3.852881 Cu 1.582709 2.350648 2.742795 Cu -3.040296 -2.210909 3.735862 Cu -0.868854 -4.887561 -2.226898 Au 2.087049 5.354013 -3.080152 Au -3.532276 -0.302823 -5.994156 Cu 1.680483 0.096774 4.031622 Cu 1.553129 -5.081864 -1.274271 Cu 0.461621 -3.290344 4.343355 Cu -0.485393 1.616813 4.177129 Cu 5.145422 0.072053 1.206071 Au 6.173040 0.193599 -1.180053 Au 4.031274 4.473986 0.930198 Au -0.531243 -5.821644 0.136047 Au 2.357912 -4.167987 2.776907 Au -1.145170 1.015941 -5.970042 Au -2.632625 3.139945 4.311396 Cu 0.991140 4.001236 -1.158862 Cu 0.018277 -5.241379 2.618853 Au 3.231208 2.052898 4.711785 Au 1.154023 -0.478531 -5.999865 Cu -0.413611 2.008911 -1.758978 Au 0.900823 -1.363314 6.032219 Cu 1.492624 4.592193 1.370438 Au 3.354612 -4.059106 0.278349 Cu -4.032827 -3.232175 -1.254210 Cu 3.554662 3.854284 -1.592672 Au 3.055410 4.347542 3.372844 Au 1.054267 3.591644 4.988507 Au 3.177576 3.207320 -4.177805 Au -3.251410 -4.623498 -3.203027 106 energy: -360.544286 eV, Rsuc: 3 Au 0.315789 0.842593 6.632311 Cu -3.469446 -0.611960 3.705840 Au -1.835369 4.033810 4.626017 Cu 1.487185 0.152729 4.461941 Cu 0.053410 -1.605197 5.767924 Cu -2.331491 -1.280793 1.534327 Au -2.053878 -0.054356 5.821934 Au -2.131684 1.185355 2.420338 Au -4.775744 1.394773 2.550515 Cu 0.425111 0.984458 2.325505 Au 0.433353 3.486038 6.054564 Au -2.578617 -4.820986 -3.743785 Cu 3.572645 -1.464432 4.262305 Au -0.037825 -4.151200 4.989296 Au -3.638034 -3.116508 2.779992 Cu -2.383903 -1.211016 -1.046136 Au 2.018121 -4.508928 -3.443449 Cu -3.208828 3.515385 2.480472 Cu -1.042929 -3.185817 2.787926 Cu -0.894109 -0.740361 3.632721 Cu -1.014077 0.486519 0.260207 Au 0.543023 5.126558 3.872763 Au 1.252192 -2.274971 3.617713 Cu 2.534514 -0.582719 2.209531 Cu 1.947503 -2.845029 -5.470065 Cu 1.699855 4.311858 1.688272 Au -2.138587 2.622690 -6.080221 Au 3.514049 -3.053994 2.223075 Au 3.833382 1.067900 3.701457 Au 3.939866 3.715507 2.902024 Au -0.159891 -1.367121 -5.474712 Cu 1.227146 0.318473 -4.062200 Au 0.243684 3.627270 -5.456769 Au -0.334869 -5.524512 -2.478992 Au 2.125242 -0.421008 -6.392829 Cu -1.045082 -0.587339 -3.171157 Au -0.172037 -5.604440 2.664928 Cu -0.877733 1.872632 -3.920875 Cu -1.157754 -3.071471 -2.405978 Cu 1.056052 -2.122967 -3.279534 Cu 0.313798 1.089216 -1.830912 Cu 3.347580 -2.768132 -2.142753 Au 4.920859 -0.696391 -2.090002 Au -1.980153 4.201927 -3.920539 Au -3.724797 -2.932130 -2.378826 Au 3.339987 -1.166645 -4.191881 Au -4.880813 1.505928 -1.830835 Cu -2.047393 2.785510 0.331039 Cu -2.454280 -4.838861 -1.151746 Cu 0.142966 -1.348885 -1.080609 Cu -0.696183 3.389675 -1.812776 Au 2.435920 2.039718 -5.499912 Au -2.376231 -5.090119 4.043699 Cu 2.395189 -0.412889 -1.951900 Cu 2.603340 2.025670 -1.105145 Au 0.505019 2.595712 0.287983 Au 1.628506 2.678660 3.786688 Au 6.444738 -0.149382 0.022467 Au 5.172289 1.894896 -1.277275 Cu 1.445016 2.821049 -3.253936 Au -1.882147 2.398742 6.758585 Au -4.929932 -1.107928 1.626491 Cu -6.047993 0.835806 0.373332 Cu -3.550892 0.660633 0.315459 Au -2.223635 -2.565027 4.994195 Cu -2.367728 -4.924998 1.454492 Au -1.139516 -3.150131 0.179003 Au -2.231414 1.285242 -1.817747 Au -1.664398 5.644591 2.511180 Cu 0.015139 1.120315 -6.140534 Cu -0.193293 -5.534496 0.099421 Cu 0.205619 -1.402367 1.460547 Cu 1.443806 0.309681 0.198657 Cu -0.609628 3.303772 2.456387 Cu -0.512876 4.898969 0.353948 Cu 1.094870 -3.716152 1.393704 Au 2.373059 -1.977743 0.061606 Cu 3.908948 0.136187 0.125066 Cu 2.700406 1.946767 1.545757 Cu 1.626790 4.389598 -1.077880 Au -2.317524 0.169961 -5.250622 Cu 4.861712 -2.221965 0.048809 Au 5.084239 -0.840103 2.236264 Au 5.294494 1.839226 1.493497 Au 3.720760 3.813180 -2.507527 Au 2.626963 4.596915 -4.739732 Au 2.069498 -6.037078 1.346468 Cu -0.692315 1.712305 4.493256 Au -0.267400 -3.921163 -4.692164 Cu -3.630966 -0.426512 -3.124802 Cu -3.712699 -2.984407 0.208723 Cu -2.357607 -2.321790 -4.485761 Au -4.655708 2.981701 0.387576 Cu 3.288969 -4.306531 -0.031511 Au -3.098069 5.126041 0.380474 Cu 1.024419 -3.710098 -1.209885 Au 3.822792 3.834000 0.214811 Au -4.991145 -1.043396 -1.023976 Au 1.968747 -6.082248 -1.266707 Cu -3.248350 1.873018 4.583634 Au 0.482177 5.205587 -3.227501 Cu -3.433075 2.066267 -3.904615 Cu 3.616594 1.299177 -3.328799 Cu 2.038755 -4.676944 3.537089 Cu -3.289767 3.615035 -1.749825 Au -1.696270 5.726412 -1.758871 108 energy: -367.861136 eV, Rsuc: 2 Au -4.279634 -0.652624 -2.263459 Au -2.388846 -4.841622 -3.513335 Cu -5.238746 0.926497 2.302262 Cu -1.111323 -3.354875 0.626501 Cu -0.933199 1.662909 -3.504626 Cu 1.005036 -3.291648 -0.919733 Au 0.694096 2.645045 4.753833 Au 2.239330 4.745852 -1.294157 Au 3.467496 -1.629863 1.216166 Cu -2.330099 -0.658430 4.029988 Cu 3.971290 1.000261 -4.107406 Au 5.658434 1.199034 0.648477 Cu -3.016184 1.637043 -2.022550 Cu -2.787075 -1.588398 -0.373508 Au 3.477862 -1.042551 4.853782 Au -2.800106 -2.183280 -4.022080 Cu -4.130766 0.525747 0.054346 Cu 0.590591 -1.531379 -2.771325 Cu -3.813005 -1.236254 1.943563 Cu 3.520179 -2.896941 -1.061047 Au -4.378255 3.818202 -1.717176 Cu 1.170940 2.908937 -2.728153 Cu -1.689720 2.989995 3.623010 Au -2.685047 1.106378 2.168566 Cu 0.973523 -2.032632 1.374545 Cu -0.114478 5.042763 -2.358941 Cu 1.425342 0.605271 -3.854096 Au -0.928563 2.939916 -1.220497 Cu 4.643607 -3.039364 -3.357782 Cu -0.377757 -1.305437 -0.528473 Cu -2.166365 -3.051553 2.963534 Au -2.029929 4.758077 1.698385 Cu 2.015857 -0.265178 2.889318 Au 2.510657 4.462461 1.310310 Cu 0.005861 -1.734699 3.699982 Cu 1.059349 0.075504 5.223370 Au 4.213919 2.673576 2.294755 Cu 4.551145 -0.506330 -0.915122 Cu 3.680972 3.353831 -2.918019 Au -1.382699 1.235748 5.524499 Cu 3.976965 3.015977 -0.309331 Cu 4.555386 0.111007 2.764947 Cu -1.662662 0.748808 -0.125841 Cu -1.714491 -0.501638 -2.422323 Cu 0.129027 4.767444 0.240570 Cu -1.336067 -1.003191 1.709448 Cu -3.051200 2.860458 0.291677 Cu 2.024963 -0.908260 -0.707452 Cu 0.380438 0.783234 -1.587945 Cu 1.643496 2.243944 2.380523 Cu 0.620432 0.450475 0.922325 Cu 1.424308 2.608039 -0.157769 Cu -0.688023 2.586109 1.332062 Au 2.880190 1.234017 -1.796348 Cu -0.341677 0.814209 3.219958 Au -0.939001 -1.352775 6.119720 Au 2.436753 0.392133 -6.156389 Au -4.127002 3.309852 2.641432 Au -4.916393 -0.761079 4.243397 Au -2.159833 -5.225539 -0.815153 Au 4.113100 -1.361964 -5.240884 Au 0.337736 4.452429 2.836595 Cu 3.108527 0.877558 0.777514 Au -1.893899 -5.405385 1.911101 Au -6.630238 0.267326 0.121924 Cu -5.536855 1.518559 -1.857124 Au 0.115615 -5.176530 -2.426013 Au 6.041191 -2.598598 -1.254868 Au 7.154608 -0.212364 -1.014628 Au 5.492954 1.701849 -2.021146 Au 2.574781 -5.259969 -1.232898 Au 3.089768 1.531804 4.421978 Au 0.359045 -5.470344 0.311254 Cu 2.457476 -2.787217 3.301638 Au -4.394374 2.479676 -3.978903 Cu -2.268085 5.024147 -0.856569 Au -4.782943 -3.258607 3.242887 Au -0.815717 -3.824388 5.035841 Cu -3.068290 0.365634 -4.327853 Au -2.269348 2.477223 -5.476017 Cu -1.367044 -3.054997 -2.002034 Cu 0.149208 1.587619 -5.813927 Au -3.950956 -3.347411 -1.851589 Au -6.354381 -1.420219 2.083212 Au -0.700197 -0.588181 -4.798196 Cu 1.619342 -1.724776 -5.040200 Au 2.007579 5.121481 -3.861932 Au 1.435568 -2.506937 5.632343 Au -3.231402 -2.683546 5.337008 Au -5.615817 2.677010 0.438414 Au 2.305013 2.758474 -5.027433 Au -0.335018 -3.288712 -4.393004 Au 5.021668 -2.431062 3.186876 Cu 5.977840 -1.357022 1.026460 Au -0.180656 3.872248 -4.681960 Au -4.419406 5.089735 0.615677 Au 4.993686 -3.776332 0.880613 Cu -2.289006 3.805765 -3.214311 Au -3.677841 -3.643628 0.865584 Au 5.692178 -0.728602 -3.218982 Cu 2.440792 -4.055369 1.052950 Au 0.326190 -4.115420 2.667306 Cu 3.094983 -1.100232 -2.945605 Cu -3.705613 1.493928 4.438798 Au 2.160222 -3.517459 -3.233010 Cu -5.258679 -1.840808 -0.175930 Cu 2.664517 4.007917 3.839189 Au -3.417119 -0.217522 6.384640 The Cartesian coordinates and energies of global minima of Cu-Au clusters with 1:3 composition up to 108 atoms are given in the following. The number of runs over 100 runs for locating the global minima (Rsuc) was also provided in the following. 60 energy: -207.417164 eV, Rsuc: 15 Cu 0.140217 2.466767 0.542314 Cu 1.201836 -2.783388 -0.189154 Au 2.566634 3.293513 1.079181 Au -3.196085 1.074742 2.871670 Cu -3.623401 -2.842916 1.025998 Au 4.171977 1.081247 1.042517 Cu 2.024655 -1.224530 -1.881606 Au -0.285465 -4.736934 -1.019470 Cu 0.734240 2.793506 2.921287 Au -2.895575 2.691575 -2.338472 Au -2.219617 1.314243 0.090790 Au 1.169495 4.128672 -1.116976 Cu 0.521765 0.300874 -2.962632 Au -0.527145 -2.028461 -2.129624 Au -1.755108 3.297485 2.158137 Cu 1.689554 0.894210 1.656636 Cu 2.633469 -0.923690 0.463635 Cu -1.106291 -2.738883 0.379476 Au -4.969321 -2.115220 -1.073778 Au 3.205720 -0.695297 2.983191 Au 3.166969 2.071265 3.474402 Cu -2.070426 -0.888371 1.625063 Au 0.519020 -1.465412 2.060479 Au -1.167347 -0.751622 -4.636153 Au 1.031868 0.468850 4.162576 Au 2.259783 -5.083008 -0.129632 Cu -0.431887 2.187540 -1.741040 Au 3.877149 -2.107399 -3.378179 Au 1.332341 2.967598 5.343549 Au 2.009781 1.297303 -0.963662 Au 4.388361 -0.292090 -1.315229 Cu -0.051929 -0.217796 -0.235146 Cu -0.703333 0.912110 2.265125 Au -1.735742 -3.108483 2.865279 Au 3.032217 0.464964 -3.559944 Au -0.366359 4.691676 4.121734 Au -1.075931 1.985710 -4.297925 Au -3.893757 -1.525573 3.260968 Au 1.061357 0.750463 -5.403433 Au -2.786270 -3.688932 -1.331822 Au 2.843077 -3.132955 1.788815 Au -4.352251 0.459660 -1.707761 Au 0.395326 -4.359013 1.706737 Au -1.167522 2.076919 4.554335 Cu -2.634497 -1.187810 -0.719627 Au 3.777992 -2.940790 -0.806876 Au -0.751963 4.354668 -3.015911 Au -2.147118 -4.979712 0.955978 Au 5.011476 -1.494952 1.129224 Au 0.369228 4.910949 1.462138 Au 2.267183 4.690396 3.466776 Au 1.452911 2.687286 -3.426520 Au 1.364777 -1.724111 -4.330699 Au -3.260312 -1.717588 -3.159041 Au -4.467886 -0.335337 0.900285 Au 1.768080 -3.730910 -2.524893 Au -3.491597 0.754386 -4.266083 Au -1.451848 -0.695616 4.126058 Au -1.549637 4.131237 -0.436906 Cu -1.852839 0.316985 -2.386159 64 energy: -221.611604 eV, Rsuc: 17 Au -0.131744 0.463646 -0.733644 Au -0.047070 -0.246611 1.775359 Cu -0.518149 -2.683106 2.386258 Cu 1.915020 -1.666040 2.592077 Cu 1.673028 0.906946 3.294686 Au -0.927655 1.477578 3.661537 Cu -0.972810 2.111423 1.064082 Cu -0.590049 -1.992509 -0.145496 Au 3.569106 0.114526 1.656613 Cu 1.600716 1.583246 0.783130 Cu -2.130407 1.866891 -1.364785 Cu -2.340115 -0.064238 0.449564 Cu -0.207875 1.132345 -3.136160 Au 4.183578 -0.497981 -0.999154 Au -0.288267 1.827883 -5.621139 Au -4.194395 -1.282418 -0.936257 Au 2.376297 -0.935716 5.035618 Au 3.914670 -2.490779 0.920507 Au 0.671548 -0.617993 -4.881127 Au -1.079643 -4.578459 0.497988 Cu 2.121682 0.955731 -1.758834 Au -1.679417 4.398865 -1.885328 Au -4.170542 3.308166 -2.075899 Cu -1.892731 -0.722492 -2.098660 Au -4.028795 -2.568748 3.500835 Au -2.256716 -4.541534 2.956966 Au 0.935375 -3.154721 4.531164 Au 4.415447 1.478347 -2.857887 Au 2.653465 3.469433 -2.273847 Au 0.269060 -3.819166 -1.801728 Au 3.043945 -0.791676 -3.485466 Au -1.703800 -2.641096 4.690621 Au -0.507699 4.662397 0.598134 Au -3.692584 -1.911257 -3.544238 Au -2.400352 -3.250306 -1.556394 Au 4.351493 -1.779411 3.515836 Au 3.944358 2.120045 -0.247362 Au 2.914265 -4.018071 2.961569 Au -4.446698 1.342394 -0.198224 Au -2.788761 -2.543300 1.118688 Au 0.400921 -5.068688 2.748936 Au -3.230265 1.596951 2.267261 Au 0.781303 3.273918 2.606900 Au 3.398833 2.713636 2.398431 Au -4.615709 -0.636757 1.720079 Au -2.011496 -0.047328 -4.630115 Au -1.856661 3.868160 2.828743 Au 0.843601 5.404441 -1.651299 Au 1.613873 -3.042305 -4.041339 Au 2.156413 4.102881 0.360861 Au 1.380451 -3.453911 0.748459 Cu 1.838666 -0.977279 0.059964 Cu 0.349256 2.903574 -1.154815 Au -3.965228 0.702385 -2.834233 Au -1.047643 -2.502163 -3.831839 Cu -0.019659 -0.813489 4.252654 Au 2.088974 1.666917 -4.283024 Au 4.104922 0.830985 4.188773 Cu -2.271225 -0.741868 2.960809 Cu 0.733742 -1.280260 -2.346074 Au 0.281952 3.651528 -3.669302 Au -3.032571 3.606863 0.384280 Au -2.252646 2.591891 -3.883897 Au 2.773418 -2.772316 -1.589814 68 energy: -236.045093 eV, Rsuc: 14 Cu -2.678620 -0.720825 -1.698187 Au 2.684089 2.838630 0.192880 Cu 1.263673 -1.108881 2.968783 Au -1.358886 -5.157427 -1.805039 Cu -1.723277 1.939817 2.480692 Au 0.025369 2.753921 -4.324634 Au 2.806113 -3.316757 -0.517701 Cu -0.808936 -2.653525 -1.426226 Au 2.680716 2.180468 -4.542602 Au -2.630665 3.275834 -4.032830 Au 4.625182 0.950276 0.468515 Au -3.913735 1.019750 -3.211212 Au 3.468920 -3.031195 -3.150957 Au 3.471863 -2.002696 3.963137 Au -3.310612 3.015491 -1.397397 Au -1.510691 3.682884 0.599965 Au 0.653674 2.009677 6.037161 Au 2.122497 -3.562267 2.170439 Au -0.465158 3.526715 4.112164 Au -0.515135 -2.958510 2.376734 Au -1.200647 -3.411666 -3.903036 Au 0.091842 0.513892 1.320434 Au 1.776106 3.527033 -2.348844 Au 2.485141 4.788679 2.043955 Cu 2.480503 1.098381 2.141658 Au 1.066970 -4.133077 -2.499277 Au 4.060756 -1.053366 -1.371105 Au 0.119677 -0.629291 5.409264 Cu 1.587203 -1.598316 -2.096756 Au 3.293721 -1.258850 1.321234 Cu 0.658017 2.988929 1.835542 Au 0.843338 0.299204 -5.287958 Au 3.667966 1.563453 -2.079378 Cu -1.311214 -0.614382 3.185613 Au -0.274635 -0.213539 -1.128044 Cu 0.891362 -1.849501 0.478358 Au 2.578612 0.403214 4.752495 Au -4.179426 -1.875673 0.130501 Au 0.381618 -4.392193 0.155447 Cu 0.274010 2.249731 -0.635944 Au -5.130151 -1.254663 -2.345838 Au -4.574031 0.727787 -0.543781 Cu -2.076530 1.202079 0.021669 Au -1.019009 -1.592419 -5.934755 Au 3.105910 -0.432579 -3.885300 Au 2.192090 3.022514 4.010111 Au -1.758242 1.329883 4.986642 Au 4.343988 2.867106 2.396077 Au -3.489888 0.131418 1.965435 Au 0.831935 4.805711 -0.075646 Au -0.898640 4.076964 -2.078409 Cu 2.114640 0.355157 -0.354881 Au -3.197377 -2.490310 2.634915 Au -3.276401 -3.237988 -2.095044 Au 1.058782 -3.038631 4.641881 Au 1.241908 -2.337628 -4.586919 Au -3.446886 -0.655997 4.586277 Au -1.621607 -2.592835 4.863035 Au -1.845142 0.853969 -5.031937 Cu -1.700980 -1.319832 0.712240 Cu -0.642926 -0.887791 -3.489982 Cu 1.197483 0.986456 -2.785106 Au -3.891273 2.675135 1.230502 Cu -1.438499 1.530713 -2.533689 Cu 0.424846 1.205768 3.668633 Au -3.109049 -1.439173 -4.179284 Au 4.710352 0.273314 3.119157 Au -2.282605 -3.848175 0.396156 72 energy: -250.495356 eV, Rsuc: 14 Au -1.790280 -3.572151 -2.278682 Au -3.221014 -0.022967 -4.559697 Cu -1.678584 -0.043821 1.347060 Cu 3.273666 0.356341 0.756355 Au 0.821213 -0.465717 0.741335 Au -2.297901 4.647644 -0.442564 Cu 2.655293 -2.087258 -0.093705 Au -1.305862 -4.555684 0.265761 Cu -2.468458 1.523814 -2.584744 Au 2.618790 1.969315 -3.300582 Au 0.267151 4.558969 0.550022 Au -0.200220 5.524659 -1.951871 Au 2.412418 2.818280 1.047361 Cu -2.560806 2.089443 0.066514 Au 3.119031 -3.853430 1.877752 Au -4.923829 0.612891 -2.482821 Cu 2.418617 -1.443462 2.389972 Cu -0.507872 3.003775 -1.430129 Au 5.653657 0.142074 -0.210761 Au 1.985172 -0.534706 -4.171675 Au 4.133814 2.264206 -0.991384 Au 4.148855 0.215374 3.293009 Au 2.867298 -2.740546 -2.732399 Au -0.571059 -0.465606 -5.205178 Cu -3.186234 -0.382415 -0.793448 Au -0.841400 0.551018 -0.971883 Cu 0.617489 -2.972817 1.365351 Cu -1.523198 -1.009093 -2.826194 Cu 0.966107 -1.057374 -1.824607 Au -3.484459 -2.928646 -0.208449 Au -3.472446 1.484714 2.474689 Au 2.032888 -0.666402 4.820823 Au -1.826276 3.624410 2.071277 Cu 1.584351 1.385800 -0.974687 Au 3.327299 -4.504644 -0.705778 Au -1.251693 -2.787069 4.644491 Au 4.996527 2.091075 1.588548 Au 1.147689 1.840671 5.143684 Au 0.707903 -2.397815 6.378353 Au -3.968507 -1.955064 -2.739645 Au 3.276304 2.717518 3.655279 Cu 0.144158 1.082886 -3.217412 Au 3.444158 -0.248187 -1.792024 Au 1.109568 1.650415 -5.550832 Au 1.381535 -3.240129 3.925600 Au -2.247725 -2.567723 -4.767209 Cu -2.488874 -0.656328 3.697324 Au -4.098896 -0.991081 1.613387 Au 4.801617 -1.735638 1.495914 Au 0.792411 -3.583286 -1.179525 Au -2.185855 4.068447 -3.136295 Au -0.526722 -4.775701 2.842090 Au 4.029036 -2.430033 4.054561 Cu -1.063167 -1.943133 -0.372773 Au -0.888605 1.350117 3.378845 Au -1.524061 2.110210 -4.957089 Au 0.462741 3.620284 -3.783691 Au 1.958442 3.918874 -1.489866 Cu -0.063011 2.009195 1.002108 Au -0.616083 -0.275314 5.518192 Au -4.284758 3.138844 -1.604022 Cu 1.617565 0.979083 2.740054 Au -5.018224 1.193472 0.219185 Au 5.013209 -2.388745 -1.091228 Au -1.871132 -2.532613 2.028198 Au 1.218362 -5.414144 0.826580 Au -4.138821 2.531279 -4.265846 Au 0.294649 -2.656560 -3.777412 Au 0.741521 3.534567 3.080091 Cu 0.012647 -1.093842 3.135400 Au -5.608542 -1.305037 -0.650742 Au -4.348577 3.674516 1.081681 76 energy: -264.853247 eV, Rsuc: 8 Au 0.284650 -0.888167 -0.949111 Au -4.504625 1.437668 2.895063 Au -1.568258 6.015265 2.487168 Cu 2.352683 0.519293 0.213316 Cu 0.975094 1.751857 -1.353172 Cu -0.691784 3.321169 -0.532000 Cu -0.300156 0.936030 1.000457 Au -1.519663 -2.979236 -1.007506 Cu 2.646717 0.195692 -2.173739 Au 0.266256 0.230571 -3.474887 Au 1.757381 1.027644 5.156972 Cu -2.063114 -0.854263 -2.604131 Au 4.728626 1.275447 -3.155062 Au 1.324766 -4.130929 -4.415366 Au -0.873380 1.650616 5.533476 Cu -1.963353 1.857218 3.187964 Au -2.382620 1.342415 -3.954703 Cu -0.976218 3.631568 1.823696 Cu -2.650199 -0.199039 2.174626 Cu 0.975161 -3.627488 -1.821644 Au -1.763877 -1.030386 -5.160234 Au 1.469079 4.289210 -1.582538 Au -3.459221 2.616185 5.100808 Au -4.172316 -1.875039 -1.481301 Au -0.183343 -5.526187 -0.480078 Au 0.382159 -3.020456 3.182472 Au 2.238689 2.372609 -3.532434 Au 1.476048 2.928195 1.005552 Cu 0.414753 2.387330 3.405179 Au 3.459917 -2.615542 -5.100730 Au 3.423754 -3.937136 -2.643617 Au -0.385163 3.032867 -3.184005 Au -4.730487 -1.270648 3.161574 Au -3.951719 0.856760 -1.744909 Au -3.422456 3.930218 2.635206 Cu 1.378064 -1.232368 1.559896 Au 3.458432 2.508765 -1.067706 Au -3.468705 -2.508995 1.076980 Au 2.904632 3.089276 3.571666 Cu 1.961618 -1.854641 -3.184389 Au 2.373601 -1.337828 3.954114 Au -4.754339 -0.109192 0.666549 Au 0.187238 5.520148 0.482101 Au 2.841935 -3.331686 1.985541 Au 4.200839 0.720039 3.977349 Cu -0.977438 -1.757460 1.344718 Au 3.958955 -0.853566 1.755621 Au 4.163724 1.878482 1.481308 Au -2.576203 4.904078 0.229657 Cu -2.350413 -0.529059 -0.216421 Au -0.931995 -4.908112 -3.042294 Au -2.232932 -2.364739 3.533243 Au 1.096550 3.631869 5.516801 Cu -1.372565 1.228452 -1.567620 Au -2.908515 -3.087943 -3.578719 Au -2.842055 3.328076 -1.976400 Au -0.266536 -0.203834 3.413645 Cu -0.414415 -2.384242 -3.401592 Au -1.023074 5.393295 -1.962556 Au -1.324467 4.131898 4.415270 Au 4.760554 0.116337 -0.664817 Au 1.568277 -6.015109 -2.487707 Au -2.721787 1.992446 0.622059 Au 2.574189 -4.911700 -0.227712 Au 2.782158 -2.020318 -0.614220 Au 0.935664 4.901740 3.033269 Au 0.876232 -1.657919 -5.540253 Au 1.020749 -5.388229 1.966776 Au -1.470005 -4.292747 1.591305 Cu 0.691251 -3.318556 0.527590 Au -2.888010 -0.007974 4.732662 Au 2.896439 0.008443 -4.734280 Cu 2.067609 0.852560 2.605552 Au -4.201963 -0.715531 -3.971387 Au 4.509133 -1.434384 -2.900530 Au -1.096208 -3.631080 -5.517426 80 energy: -279.178828 eV, Rsuc: 10 Au 0.131464 0.295638 -1.433129 Au -0.792278 -1.109949 0.545394 Cu 0.152616 -3.432871 0.721243 Cu 0.843655 0.722157 0.997614 Cu -1.644421 1.309984 0.252927 Au -4.118301 1.811237 0.877549 Cu -2.385526 -2.921333 -0.084616 Cu -0.308433 -2.288980 -1.675227 Cu 1.675902 -1.452777 -0.154553 Cu 1.844259 2.208608 -0.989397 Cu -0.685719 2.748800 -1.743342 Cu -2.347231 -0.587412 -1.424463 Cu 0.624419 -0.868095 -3.679378 Au 0.587071 -0.031270 4.513437 Au -0.724616 -4.831197 2.745958 Au 3.453478 -1.806627 1.777514 Au -2.011364 2.772633 2.434203 Au -2.506238 -3.734143 4.497925 Au -4.123278 -1.993678 3.165206 Au -1.948749 -4.202690 -2.332906 Au 4.343181 -1.323558 -3.561802 Au 4.329494 2.933318 -0.415998 Au 2.179652 -2.595322 -2.433926 Au -3.977842 -0.058205 -3.494472 Au -0.646840 3.249915 -4.375831 Au 0.058350 -2.801905 4.456545 Cu 0.912241 -1.489182 2.388049 Au 4.823639 1.839954 2.141065 Cu -1.171606 0.276994 2.635377 Cu -1.627894 -2.391039 2.495956 Au -0.281357 -1.674600 -5.951926 Au 3.483128 2.403197 -2.999146 Au -3.182536 2.382746 -4.458492 Au -3.161840 1.880174 -1.776828 Au -1.853576 -1.745449 -3.702961 Au 2.669272 -3.839693 0.050639 Cu 2.611177 -0.026587 -2.153937 Au -0.386387 5.268288 -0.989541 Au 3.033742 2.895299 3.889374 Au -4.034228 -4.808907 -0.674959 Au 1.857487 -3.889759 2.674287 Cu 0.536912 2.197196 3.090929 Au -1.038646 5.330675 1.778083 Cu -3.193507 -0.642223 1.132415 Au -2.404186 4.372451 -2.717081 Au -3.304387 -4.316570 1.929775 Au 4.273044 -1.790688 -0.885641 Au 0.096409 3.148539 0.676814 Au -2.529274 3.895887 -0.044050 Au -4.852960 -0.159097 -0.848421 Au 5.084982 0.636843 -1.806256 Au 2.270183 -2.185133 -5.144506 Cu 1.036624 1.650871 -3.312650 Au 0.176913 0.945811 -5.609676 Cu -1.404037 0.833225 -3.428716 Au 0.175142 -3.535368 -4.006713 Au -4.032459 -2.463280 -2.078141 Au -5.666360 -0.226594 1.768903 Au 4.820403 -0.352934 3.646731 Au 3.083507 0.679512 5.399446 Au 1.014000 2.459300 5.606985 Au 1.363549 4.133576 -2.709147 Au 1.062560 -5.842175 0.940348 Cu 2.479156 2.616213 1.416656 Au 0.614885 -4.723588 -1.517292 Au -0.549712 4.211185 4.241978 Au 3.333024 0.481328 0.299577 Au 2.229907 4.698714 -0.151802 Au 4.130032 4.458720 1.851247 Au 2.736570 0.435252 -4.777148 Au -3.636813 0.706267 3.345991 Au -1.489305 1.693293 4.864482 Au 1.489739 4.716179 2.551271 Au -4.893484 -2.535735 0.550483 Au 1.960016 3.045566 -5.184756 Au 2.657618 -1.811187 4.368211 Au -2.364963 0.088126 -5.690463 Au -1.496290 -5.370932 0.134028 Au -2.023504 -1.046793 4.704846 Cu 2.560743 0.473854 2.859826 84 energy: -293.481516 eV, Rsuc: 7 Au 3.943340 3.052062 -0.074008 Au 0.610462 3.178357 5.237134 Au -0.480745 -4.497277 -3.130603 Cu -0.345989 3.902985 -1.325129 Au -1.917979 -5.483663 2.132794 Au -3.025264 -3.819706 -2.187119 Au 0.892585 5.436609 0.432813 Au 0.388483 4.010402 -3.871646 Cu 2.405233 -0.052796 -2.940951 Au 0.467831 -1.562661 5.245689 Au 5.063482 -2.021411 0.141363 Cu 2.922536 1.596292 1.793627 Au -3.712123 -4.310317 0.444307 Cu -3.337603 -1.874100 -0.423664 Au -5.469149 -3.087224 -1.233021 Au -4.098705 -1.400309 -2.883040 Au 2.232768 4.396197 -1.737219 Au -1.573662 2.232910 -2.954409 Au -5.223085 -2.179656 1.349669 Cu -1.565753 -3.084464 1.252724 Au -5.266916 0.523365 1.930151 Cu -0.866418 1.574813 -0.480534 Cu -0.042102 0.154053 -3.729134 Au -2.248544 -1.435008 4.601194 Au 0.562972 -4.585564 1.534226 Au -1.703255 5.821863 -0.360480 Au 0.522981 -0.536800 -1.312608 Au -4.141380 1.314981 -2.418721 Au 1.288123 -3.982100 -1.127949 Au 3.072300 -3.612451 0.916597 Cu -0.444142 -1.168319 2.771708 Au -0.655185 -0.769067 -6.054314 Au 4.277719 0.297117 -4.576054 Cu 1.338357 2.850254 0.270490 Cu 3.012552 -0.938637 1.376480 Au 4.442270 0.255144 3.333732 Au 1.888754 -0.936494 -5.269454 Au 1.075204 1.972638 -2.162668 Cu 2.734223 0.763017 -0.580958 Au -1.698039 3.221869 3.797299 Au 5.032970 0.633615 0.671681 Cu 2.757385 -1.805972 -1.069619 Au -3.227398 0.715029 0.111337 Au -5.573956 -0.415100 -0.744298 Au -5.421286 2.291070 -0.184083 Cu -3.048069 -0.981445 2.136041 Au 5.041197 2.779166 2.420157 Cu -1.252863 -0.780197 0.415249 Cu -1.982957 -0.207053 -2.009539 Cu 0.692606 2.411632 2.792358 Cu 0.845981 -2.159418 0.677189 Au -1.013375 3.592655 1.172670 Au -3.629128 2.816757 1.847200 Au 0.800603 0.438982 1.165047 Cu -1.522641 1.195030 2.055078 Cu -0.934301 -2.624929 -1.294616 Au 4.754445 -0.285371 -1.908790 Au -4.885707 -1.284033 3.925147 Au 1.956661 1.768994 -4.753425 Au 0.333277 4.928873 3.141582 Au 3.660930 -2.184898 -3.579463 Au 1.715373 0.766560 5.957532 Au -0.580088 0.821331 4.449438 Au 3.198053 -1.359178 5.076376 Au -2.004660 4.985575 -2.915097 Au -0.611569 1.916390 -5.488070 Au 2.207167 -4.441355 -3.662903 Au -1.495354 -2.051089 -3.770612 Au -0.750727 -3.563773 3.704195 Au 0.434635 -3.202790 -5.362552 Au 1.772147 -2.531180 3.067639 Au -3.421033 -3.401822 3.050290 Cu 1.761109 0.065753 3.499337 Au -1.229446 -5.049108 -0.481044 Au -2.639783 0.300650 -4.548985 Au 2.957105 2.390338 4.213700 Au 0.261476 6.215250 -2.166988 Au -2.937608 3.375889 -0.832844 Au 2.665275 4.137477 2.110527 Au 3.772217 2.168729 -2.647014 Au 4.006208 -3.955270 -1.619901 Au 4.518297 -2.365467 2.864092 Cu 1.032965 -2.248541 -3.084191 Au -3.342266 0.965345 3.871857 88 energy: -308.034739 eV, Rsuc: 7 Cu 1.620299 -2.025631 0.786146 Cu 1.294402 -2.487818 -2.937906 Cu -2.653941 -1.835739 2.183868 Au 3.274649 1.622464 -0.689183 Au -1.053059 -0.872522 6.149709 Au -5.465974 2.515479 -1.935314 Au 3.916896 -2.898005 1.544712 Au -3.011613 -4.245307 1.235842 Cu -2.255062 -0.341430 -1.946678 Au -4.828150 -0.075860 -1.369929 Au -3.200252 3.747981 -2.919467 Au -0.495919 4.299501 1.470552 Au -0.881738 1.282744 -0.409849 Au -4.935364 1.786209 0.683510 Au 4.720989 3.373086 0.824505 Au 4.955912 1.276963 2.634778 Cu -0.621076 -0.657887 1.223491 Au -2.010657 6.002588 -0.051391 Au -2.646698 -4.071267 -4.045951 Cu -0.267134 -0.430032 -3.641145 Au 2.307630 4.620020 1.368422 Au -4.557538 -2.096215 0.454025 Cu -0.022210 1.811802 2.015801 Au -2.194120 -4.618227 -1.368708 Au 0.076084 -5.162020 3.345522 Cu -3.014894 0.032184 0.507298 Au -0.676688 -5.665153 0.630251 Cu -2.026169 -2.277799 -0.232906 Cu 1.361945 0.480013 0.321219 Cu 2.700605 -0.865862 -1.391887 Au -0.504217 -3.148340 1.689483 Cu 0.206586 -3.630078 -0.764418 Au -2.096067 0.570739 2.881213 Au 0.136035 -1.095104 -1.171799 Cu 3.628704 -0.327517 1.085068 Au 3.121635 2.399116 -3.317301 Au -0.416018 -2.756896 -5.003870 Au -2.667708 -1.309276 -4.353356 Au -2.668407 1.250001 5.400171 Cu 1.057732 2.972425 -0.161959 Au 5.958332 -1.144867 1.848349 Au -0.119892 -4.778853 -3.168979 Au -1.266683 5.594762 -2.668222 Au -2.188511 -3.728301 3.858112 Cu -0.578866 -1.433633 3.700776 Cu 1.111182 1.155486 -2.121714 Au -1.583849 3.202678 3.738666 Au 4.774721 0.274073 -2.561381 Cu -3.167071 1.891514 -1.181731 Au -3.707845 1.120826 -3.574662 Au 0.616541 5.544819 -0.675446 Au 2.821381 -3.450790 -1.012927 Au -3.223903 -1.309286 4.633255 Au 0.022215 1.127127 4.632680 Cu -1.254039 1.875698 -2.902304 Au 0.608128 -0.522814 -6.030216 Au -4.120859 2.381549 3.208711 Cu 2.608154 2.056820 1.849097 Au 0.668907 3.663726 -2.642995 Au 2.547384 -4.646477 -3.463744 Au -1.655969 1.000934 -5.335610 Au 3.988099 -2.332238 -3.199546 Au 5.376721 2.885362 -1.822521 Au 1.797110 -4.696341 1.207528 Au 2.353529 -0.272099 -3.904178 Cu -1.257490 -2.569889 -2.611329 Au 1.754500 -2.920053 3.335814 Au -3.943150 4.153521 -0.306715 Au 3.050241 4.303019 -1.270358 Au 1.201039 3.447117 3.577923 Au 2.842157 1.384282 4.429839 Cu -2.431983 2.534477 1.210934 Cu -1.357359 3.707558 -0.952679 Au 5.017662 -1.711495 -0.660428 Au 1.413405 -5.818301 -1.245972 Au 2.249634 -2.620502 -5.300695 Au 1.493298 -0.226111 2.700303 Au -3.795130 -2.489333 -2.143294 Au -4.714926 -2.987141 3.024139 Au -3.128524 4.793124 2.154321 Au 3.898835 -1.084461 3.638763 Au 0.787600 1.836545 -4.679344 Au 5.797199 0.858710 0.018806 Au 3.892658 3.681217 3.394804 Au -0.021980 -3.281459 5.377796 Au -1.199590 3.700602 -4.676878 Au 1.573593 -1.037226 5.338832 Au -4.716041 -0.263205 2.511856 92 energy: -322.175898 eV, Rsuc: 9 Au -1.480632 -2.383015 5.794819 Au -2.871637 -1.522142 3.579905 Cu -0.830965 1.772594 3.849171 Cu 2.315185 -1.235707 3.373091 Cu 3.352446 1.166049 2.712629 Au -2.093537 -2.303785 0.989947 Au -4.184764 -0.453878 1.386051 Au -2.643039 -4.919704 1.810394 Cu 0.369738 -1.767208 1.636897 Au 0.907809 0.628256 2.441894 Cu 1.414897 3.027081 3.014210 Au 1.798189 -3.704906 2.634962 Cu 1.592654 0.965822 4.793148 Au -2.950396 2.982100 -4.447317 Au 3.201081 1.982151 -3.642882 Cu -1.241946 -0.395024 -4.792920 Cu -0.583318 2.062302 -3.801440 Cu 1.819578 -0.864495 -1.698512 Au 3.636103 0.907027 -1.105293 Au -1.567989 -4.048741 -3.819960 Au -0.532901 -0.052106 -2.445435 Cu -1.263549 2.102408 -1.222504 Cu -0.313741 -2.085509 -0.884708 Au 0.186462 0.295186 0.001201 Cu 1.275782 1.715839 -1.910728 Au 2.621383 -3.111866 -2.736980 Au 4.533724 2.660278 0.887317 Au 3.153655 3.562799 -1.345962 Cu -2.112524 -3.795578 -1.225208 Cu -2.310579 -0.262503 -0.589220 Au -3.007247 1.900781 0.706317 Au 1.146360 -2.777959 5.136822 Au 0.403509 -0.547549 6.555224 Cu -1.573801 0.073961 1.929626 Cu -0.526036 2.451190 1.288819 Au -2.573213 2.933025 5.374355 Au 4.257932 -1.724831 -0.917598 Cu 2.552269 -0.520078 0.803358 Cu 2.013532 2.070832 0.592961 Au -0.034017 4.932585 1.906269 Au -4.718358 -0.957066 -3.358668 Au -4.176576 -3.650474 -3.043210 Au 4.846909 -0.709275 3.765291 Au -5.197648 1.713160 -3.570114 Au 2.150201 -2.036716 -5.229426 Au -1.347642 4.295106 -2.627202 Au -4.588800 -3.110680 1.724967 Au 5.088763 0.001708 1.104876 Au 2.001642 -2.923605 -0.065957 Au 2.570097 4.545973 1.193186 Au 3.209812 0.396593 -5.868439 Au -4.218953 -4.863055 -0.396594 Au 4.115386 1.531610 5.193919 Au -4.701321 0.621029 -1.124851 Au -2.313360 3.658689 2.754036 Au -3.095858 -2.204156 -5.203273 Au -3.008535 -5.961053 -2.566510 Cu 1.338930 0.175826 -4.099651 Au 3.932551 3.623162 3.404366 Au 0.327644 -4.419448 -1.900333 Au 1.050190 -4.430716 -4.525832 Au 3.741559 -0.686333 -3.427038 Au 0.635771 -0.178089 -6.597896 Au 1.293558 2.315544 -5.605139 Au -0.868820 -3.372046 3.329408 Cu -2.835665 0.834109 -2.964610 Au -0.459965 -2.616789 -5.918344 Au -1.317986 1.742532 -6.295122 Au -1.690987 -6.173506 -0.364484 Au 1.254302 3.892357 -3.339364 Au 3.053932 -0.920616 5.865029 Au 1.952812 5.468256 3.690338 Au -2.054889 0.257346 5.597304 Au -3.632963 3.043371 -1.773345 Au 5.854065 1.722789 3.082310 Au 3.761789 -3.119474 4.410451 Au 2.297742 1.316017 7.234572 Au 4.041311 -2.432325 1.772616 Au -3.368127 1.225663 3.413468 Au -0.154316 2.137122 6.348693 Cu -2.333628 -1.780361 -2.753996 Au -2.022936 4.345130 0.071219 Au -0.189718 -4.272341 0.769545 Au -0.652891 4.192182 -5.266185 Au -1.966705 -0.751289 -7.226448 Cu 0.257278 -2.227749 -3.429057 Au -3.619234 0.486822 -5.435931 Au 2.138932 3.423630 5.500209 Au -4.167839 -2.108082 -0.846196 Au 0.557901 3.875028 -0.622274 Cu -0.306235 -0.889109 4.045835 Au -0.319575 4.237916 4.561127 96 energy: -336.497072 eV, Rsuc: 11 Au 1.235509 3.575295 -5.675332 Au 3.829776 4.010610 -0.853520 Au -2.599707 -3.964150 2.394559 Au 0.285646 4.531655 3.080614 Cu 0.563350 1.236262 0.274322 Au -1.326488 4.965959 -1.029666 Au -0.419399 -0.333963 1.961321 Au -3.639047 -3.723256 -0.120621 Au -3.046341 1.029242 -2.052452 Au -5.448428 -2.673257 -1.885353 Cu -1.026708 2.428119 -1.322007 Au 0.023075 6.259709 0.944037 Cu -1.440550 -0.032924 -0.403743 Cu -2.767956 0.395337 2.874768 Cu 0.795897 -1.207684 -0.081312 Au 2.897422 -2.144102 -1.138860 Au 1.114298 -4.034982 6.183721 Cu 2.793507 0.400126 -0.680911 Au -0.496569 -1.930138 5.822769 Cu 0.383204 -0.551334 -4.340196 Cu 0.967477 -3.724786 -0.436264 Cu -2.622565 -1.621158 1.212929 Cu 2.165226 -0.021144 1.859789 Au 4.785065 -0.047108 -4.447218 Au 4.314186 -2.584241 -3.394160 Au -1.653435 2.004324 1.165087 Au 3.627525 2.301698 -5.276225 Cu -1.599958 -0.987575 -2.845271 Cu 0.682692 -2.220578 -2.478180 Au 0.498732 0.385503 -2.045373 Au 2.250791 -1.670413 5.869852 Cu -0.355335 -2.911776 1.589652 Au -1.783802 2.726789 3.787501 Au 2.719997 4.116759 -3.428204 Cu -0.603396 0.378201 4.395546 Au 2.033943 0.638413 4.341119 Au 2.426620 5.113892 1.389039 Au 0.049559 1.207868 -6.144658 Au -1.817780 1.617415 6.267501 Cu -1.118107 1.464734 -3.745356 Au 2.201525 -2.579484 1.538291 Au -3.494869 3.290585 -0.438321 Au 2.513842 -3.843835 3.928151 Au -3.581778 1.601651 -4.662331 Au 1.944361 -2.569490 -4.708295 Au -1.263795 -2.553574 -0.801582 Au -2.041805 4.647242 1.626992 Au 5.083697 -0.525473 -1.777099 Au -2.707991 3.622129 -3.069866 Au 1.390743 5.216739 -1.200953 Au -4.113602 1.593375 4.687998 Au -2.734167 -3.423338 5.071213 Cu 0.537139 1.992174 2.690532 Au -1.982506 -0.479351 -5.359156 Au -5.363607 0.431149 2.480312 Au -1.171129 -5.064853 0.281249 Au 5.008577 1.643857 -0.003852 Au 3.291364 -4.747868 -0.021817 Au 5.349623 -3.066922 -0.671852 Au 0.255468 -1.508614 -6.637380 Cu 1.643461 2.667030 -1.497926 Au 4.780052 3.743501 1.770491 Au -5.217341 2.524849 -2.462072 Au -5.857683 2.064364 0.221398 Au -1.493308 3.285707 -5.484001 Cu -3.765985 0.669411 0.451464 Au 4.318986 1.199633 2.721431 Cu 0.279759 3.715386 0.616967 Au -4.096675 2.767108 2.218237 Au -5.185967 -1.595005 0.702701 Au 2.250177 -4.369299 -2.617042 Au 3.722779 -1.400292 3.559204 Au 2.682839 3.285786 3.579459 Au -2.946135 -3.294851 -2.830400 Au -4.171395 -1.871733 3.267597 Cu 1.530609 1.726080 -3.937674 Cu -3.466467 -1.340928 -1.170950 Au 1.147410 -5.112244 1.758884 Au 0.505763 2.713819 5.235402 Au 3.832115 1.777155 -2.600475 Au 0.593349 0.396759 6.660125 Cu 2.660890 -0.530315 -3.132237 Cu -1.601525 -1.847707 3.518506 Au 4.460418 -0.936225 0.909935 Au 0.031083 3.790930 -3.232814 Au 4.674640 -3.492468 1.968877 Au -0.271422 -4.036496 3.913749 Au -2.896625 -0.670702 5.365212 Au 2.568530 2.426055 0.991044 Au -4.125622 -0.951021 -3.658277 Cu 0.990326 -1.692334 3.642823 Au -5.620640 0.019421 -1.484228 Au -0.482955 -4.616512 -2.424563 Au 1.094794 -6.180744 -0.814948 Au -0.814356 -2.845157 -4.516519 Au 2.447106 -0.068402 -5.750856 100 energy: -351.014127 eV, Rsuc: 4 Cu 2.719069 -0.680065 -3.846840 Cu 1.755174 3.002092 2.720599 Au 4.360230 -1.021581 4.590556 Au -0.633887 2.697341 5.654722 Au 0.199775 2.418983 0.701913 Au -1.488727 -3.003925 3.090395 Au 5.382226 -0.711969 2.048923 Au 2.366875 -1.281889 -6.360787 Au -2.541508 -1.692311 5.271985 Au 1.269557 -3.730833 3.098195 Cu -1.469214 0.558073 -3.632212 Au 0.977725 1.339244 -4.197391 Cu -3.007700 -0.842520 2.733799 Au 0.800972 -4.917257 -1.401904 Au 3.392854 -3.114200 -4.540464 Cu 2.767271 1.696860 0.587801 Au 2.833153 -3.174319 5.222847 Au 0.875164 5.018707 1.165397 Au 4.710327 0.108650 -0.557129 Cu -1.339236 -2.107921 -2.954219 Au 1.428195 1.729856 7.167814 Au 4.180498 3.315101 3.632700 Au -5.450731 0.225189 1.937411 Au 4.866638 -0.949340 -5.259342 Au -0.611312 -0.441557 3.701388 Au 4.630090 -2.587286 0.051103 Au -1.483145 -0.207334 -1.185658 Cu 2.145034 -3.366530 0.543841 Cu 3.447470 0.872989 3.043440 Au -0.327348 -4.320205 1.011703 Au 3.246800 -3.902385 -1.876019 Cu 1.112585 0.641030 2.241041 Au 0.632859 0.800681 -6.792288 Au 0.344837 3.869880 -3.473801 Au -5.638299 -2.268332 -2.821423 Au 4.811892 -1.739377 -2.637408 Cu -1.166643 0.263410 1.291149 Au 3.266298 1.193280 -5.621340 Au -3.082839 1.709512 2.114378 Au 0.218180 -2.341235 -0.820090 Cu 1.231997 1.155250 4.662987 Au 2.470452 1.054353 -1.874464 Cu -3.620050 0.794333 -2.102780 Au 2.793989 -0.915381 1.212561 Cu 2.636755 -1.479507 -1.296277 Au -5.676395 -0.443943 -0.871697 Au -1.168240 2.498361 -5.366437 Cu 1.221791 -2.867536 -3.145298 Au 3.048027 3.100614 -3.595205 Cu -1.958628 -2.137957 0.624530 Au -0.106707 4.569828 3.699094 Au 0.876202 -3.500411 -5.648258 Cu 1.935674 -1.274328 3.686785 Au -4.604002 -2.199346 0.960382 Cu 0.367824 -1.791551 1.678778 Au -2.753435 3.685799 4.065738 Au -2.223191 2.919620 -2.811253 Cu -3.466153 -1.834118 -1.494124 Au -1.889289 -0.034503 -6.107300 Au 3.485494 4.128780 1.101550 Au 2.117605 -0.739907 6.227651 Au 4.492822 2.800150 -1.155981 Cu -0.034949 1.905947 -1.814264 Au 3.811022 -2.951545 2.669923 Au 4.782618 0.949210 -3.310792 Au -3.416871 -3.709580 -3.450670 Au -0.149767 -1.696590 -7.408150 Cu -2.180637 2.156555 -0.301178 Au 1.944792 3.596084 5.256298 Au 1.879130 3.676619 -1.127496 Au 2.475969 5.416100 3.305672 Au 1.899859 -5.269683 -3.840173 Au -4.899206 -0.558066 4.438956 Au -1.765676 -2.700793 -5.447410 Au -4.528195 3.966560 1.882775 Au -5.071521 2.131723 3.878036 Cu 0.861306 0.060493 -0.154686 Au -1.809235 4.140136 1.522774 Cu 0.586128 -0.520415 -2.546187 Au 5.840626 1.180412 3.960247 Au -0.534664 0.023399 6.373971 Au -0.792966 4.392769 -1.023875 Cu -0.771714 2.140123 3.135363 Au -1.940463 -4.023102 -1.201221 Au -2.684633 1.025431 4.796232 Cu -3.470124 -0.035644 0.320913 Au 3.654494 1.451531 5.589246 Cu 0.208914 -1.077164 -4.930560 Au -4.177319 -3.003114 3.491018 Au -0.731838 -4.527833 -3.661343 Au -3.103388 -4.382799 1.299152 Au -4.884526 2.066230 -0.082662 Au -3.539146 4.299365 -0.713565 Au -4.951839 2.905950 -2.648601 Au -3.484636 -1.030850 -3.991160 Au -5.775856 0.406106 -3.413092 Au -4.655373 -4.044727 -1.005698 Au -3.684006 1.598023 -4.695677 Au 0.187078 -2.490116 5.316116 Au 5.192909 1.986149 1.436004 104 energy: -364.840374 eV, Rsuc: 6 Au 5.084296 2.780623 1.422959 Au -4.651378 -1.427122 2.932069 Au -1.294627 3.125796 -0.724836 Au 2.813768 3.495702 -0.106580 Au 5.482725 0.044908 1.061554 Au -3.734323 0.669268 4.444776 Au -3.616160 4.824070 3.073253 Au 3.137180 -0.551613 -5.803097 Au -1.203972 5.445980 2.160240 Au -2.951677 -3.857994 -3.337425 Au 1.810209 -2.962431 -5.550797 Au -0.414433 2.110466 6.123085 Au -1.603600 -5.647131 2.688753 Au -1.810719 2.731714 1.989349 Au 2.927520 -1.026037 5.137924 Cu 0.400948 -1.973491 -3.704124 Au 4.798236 3.351993 -3.343971 Au 3.968686 5.358718 1.424825 Cu -0.672455 -3.245116 3.057566 Au 3.102805 5.185296 -2.341171 Cu -0.829209 -1.789364 -0.194046 Au 0.068387 2.060002 -5.707703 Au -5.608683 2.898621 -0.128967 Cu 1.544909 -2.290949 -1.317278 Au 0.018019 2.259792 -3.012466 Cu 0.832662 4.226457 -1.593410 Au 0.158383 -4.914856 4.772285 Cu 0.983640 1.865822 -0.651962 Au -2.114068 0.454779 -6.341290 Au -3.666005 3.317457 -2.097681 Au 1.869448 -4.240587 -3.145658 Au 1.502229 5.667364 2.579995 Cu -2.623674 -2.308219 1.554617 Cu -2.005094 -1.515196 -2.573895 Cu -2.206010 1.092614 -2.105194 Au 5.080251 -1.032756 -1.551683 Cu 0.491989 3.919415 1.005880 Au -4.506711 2.400607 2.385612 Cu -1.036338 1.022344 3.832445 Au -3.545490 -0.071165 -4.071853 Au -1.853564 -2.017029 -5.108436 Au 1.894502 1.135831 -7.374034 Au -2.393855 2.399426 -4.378577 Cu 3.093339 1.139469 0.899374 Au -1.713951 -0.234622 6.083896 Cu 1.126766 -0.373528 0.345225 Au -0.512754 -0.880332 2.138477 Au 0.107376 -0.203044 -1.913509 Au 4.393370 -1.851082 2.932013 Au 1.464450 -4.768165 -0.444282 Au -3.219050 -3.692830 3.659858 Au 3.297529 -1.470061 0.468139 Cu 2.697704 0.109867 -1.581623 Au 3.415362 -4.023807 1.449583 Cu -0.975928 -4.183924 0.627601 Au 2.714927 3.234381 2.718120 Cu 0.280613 -1.177663 4.528561 Au 3.019126 -1.760676 -3.358243 Cu 2.041286 -0.655067 2.678321 Au -0.428097 -6.624721 0.315963 Au 5.254174 4.394778 -0.845383 Au 4.251015 0.690921 -3.609393 Au -3.113044 -0.644650 -0.389063 Au -3.953515 -1.832018 5.564107 Au -4.867079 -4.493490 -1.401943 Au -3.400363 4.480453 0.433705 Au 5.688856 -2.677869 0.608059 Au 1.252782 4.361707 -4.180498 Au 0.679913 6.515101 -2.592789 Au -0.585021 -3.597790 -1.934108 Au 1.911268 -3.071600 3.653003 Au 0.016883 -6.161258 -2.373258 Cu 1.117069 -2.760482 1.226624 Au -3.558953 -4.692116 1.086457 Au 0.118479 3.576406 3.791978 Au 0.729357 1.551262 1.937131 Au -0.951204 5.807479 -0.508023 Cu 2.561507 2.518003 -2.566548 Cu -2.900548 0.302759 2.028982 Au -5.334593 0.305666 0.863310 Au 2.806018 2.354763 -5.165848 Au -5.030742 -2.454409 0.418339 Au 1.745136 6.089495 -0.062335 Au -2.486482 3.024732 4.653492 Au 4.048481 0.851876 3.276298 Au -1.425485 -2.938695 5.624288 Cu -1.098850 0.770768 0.264113 Cu -2.855339 -3.143260 -0.832195 Au 1.548847 1.211792 4.506062 Au 0.402900 -0.721208 -6.090572 Cu -2.228401 -1.317660 3.846861 Au -0.460196 -4.289712 -4.559394 Au 0.984207 -5.208608 2.198502 Au 0.896135 -0.188747 6.790593 Au -1.332174 4.674131 -3.044210 Au 1.185226 -2.843077 6.261081 Au -2.393574 -5.637228 -1.220362 Cu -0.967913 0.208121 -4.151045 Au 3.852213 -3.520796 -1.284889 Cu -3.372843 1.871754 0.080168 Au 4.714421 1.701953 -1.105669 Au -4.861753 0.874577 -1.841786 Au -4.616832 -1.908384 -2.310455 Cu 1.599201 0.406354 -3.971914 108 energy: -379.611812 eV, Rsuc: 3 Cu 2.927106 -1.381066 -2.306822 Au -0.567575 -4.493792 4.594724 Au -5.103186 4.282292 0.181620 Au 3.198647 -5.553628 -1.249529 Cu -0.752187 2.353023 4.100476 Au -4.392095 2.930201 -2.159896 Au 3.827976 -2.336498 2.210869 Au -1.930240 -0.517197 -3.537148 Au -2.029701 -2.448580 5.804815 Au 0.586165 2.130928 6.321088 Au -0.627138 3.736629 -5.093680 Au -0.347985 -4.392269 -4.887906 Au -2.768789 -3.503380 3.333070 Au -1.922828 -5.532223 0.105622 Au -1.872107 -6.050465 2.746183 Cu 2.754652 1.988118 0.571883 Au 5.478568 -1.405964 -2.187274 Au 1.465428 3.850154 4.311457 Au 2.815131 2.986230 -1.874187 Au 4.001038 5.327205 -2.408328 Au -4.215297 -0.951970 0.128183 Au 1.714371 4.594934 -3.815511 Cu 1.575404 -2.915423 0.741363 Cu -3.251069 0.672553 -1.681660 Cu -0.651757 -2.013942 3.663030 Au 0.864600 -5.959764 2.754302 Au -4.414862 1.408758 4.817644 Au 0.707508 -2.306231 5.819622 Au 3.932191 0.421010 2.567139 Au -0.534116 1.040135 -5.393813 Au -4.135590 -5.098107 1.544624 Cu 1.518713 -0.961980 2.461165 Au 5.505325 -0.795751 0.494001 Au 4.220664 1.092764 -6.028276 Au 2.917173 0.860175 -3.694575 Au 5.547050 3.084342 -1.834883 Cu 0.548972 0.549943 0.582218 Cu 0.643372 -0.389807 -3.562225 Cu -2.880268 -1.083038 2.415461 Cu -0.604981 -3.496819 -0.571542 Au 1.875697 -0.347706 -5.905235 Cu 1.755259 0.788353 -1.516994 Au -0.683589 -1.644011 1.138017 Au 2.831940 -0.631759 0.265553 Au 3.739801 3.158314 2.732767 Cu -2.162499 2.869908 -0.743871 Au 4.175941 3.283558 -4.297577 Cu -0.594279 -2.700176 -3.034471 Au -4.971105 -3.484506 -0.494056 Au -2.894230 -0.379432 -6.003618 Cu -0.727992 0.307763 2.657696 Au 1.916508 -5.334726 -3.673922 Au 1.568864 -3.387990 3.335724 Au -2.741619 -3.825553 -1.943310 Cu -0.571291 -4.030433 1.931454 Cu 0.635877 0.082556 4.742136 Au -0.725192 4.277021 -2.423144 Au 3.073211 -4.886847 1.467912 Au -0.811308 4.788355 2.998938 Au 5.648822 0.939810 -3.661924 Au 1.433381 1.625033 2.761151 Au -2.991492 3.675750 4.176795 Cu 0.660498 2.254621 -3.328903 Cu -2.956163 3.949154 1.514678 Cu -2.769631 -3.085943 0.735758 Au -2.718322 -2.919195 -4.534380 Cu -2.004957 2.150338 -3.389920 Cu 0.550308 2.932145 -0.629758 Au -3.010799 4.417872 -3.944591 Au 2.941351 1.531302 4.994818 Au 3.999599 -3.659606 -3.104827 Au 1.728696 -2.651034 -4.249750 Au -0.503622 -1.756654 -5.603724 Au 1.845297 2.486966 -5.646275 Au -0.855692 2.551811 1.470928 Cu 4.288102 0.788092 -1.388423 Au 0.616308 -1.407187 -1.201893 Au 3.956394 4.328577 0.195227 Au -0.730113 0.930060 -1.591239 Au -0.822171 4.397224 5.687517 Au 0.850323 -5.443448 0.094491 Au -0.418571 -5.277999 -2.358431 Au -2.076792 0.024699 4.689145 Au 2.907667 -1.214107 4.599922 Au -4.290560 -1.619893 -2.552091 Au -5.049739 -2.594926 2.123653 Au -4.319820 -1.460061 4.528389 Au 5.315239 1.969165 0.694573 Au -0.880485 5.009646 0.237545 Au 6.859364 0.772098 -1.234778 Au -2.163758 2.150617 6.327108 Au -5.121316 3.005503 2.659319 Au 1.486860 4.159057 1.481976 Cu -2.939920 1.568413 2.697722 Au 1.575162 5.296542 -1.089359 Au -4.331447 0.846182 -4.000617 Cu -2.060253 0.473208 0.537560 Au -4.250467 1.811303 0.417826 Au -3.111667 5.174330 -1.297778 Cu -1.985521 -1.456490 -1.142423 Au 4.203198 -1.339956 -4.640131 Au -5.145870 0.196898 2.509189 Cu 1.647489 -3.636082 -1.797115 Au -5.739062 0.564796 -1.647665 Au -2.921016 2.346388 -5.746727 Au 1.992402 -0.149299 6.922835 Au -0.699881 -0.234565 6.977056 Au 3.924368 -3.045345 -0.469758 The Cartesian coordinates and energies of global minima of Cu-Au clusters with 3:1 composition up to 108 atoms are given in the following. The number of runs over 100 runs for locating the global minima (Rsuc) was also provided in the following. 60 energy: -189.205513 eV, Rsuc: 22 Cu -0.251935 0.387168 0.044145 Cu -0.337944 0.257935 2.475269 Cu 0.428275 -1.692587 1.075713 Cu 1.882585 0.394500 1.200616 Cu 0.317388 2.399907 1.298404 Cu -2.088747 1.557815 1.132517 Cu -2.014961 -0.986554 0.997024 Cu -0.764224 -1.653013 -1.186817 Cu 1.602294 -0.699153 -1.077261 Cu 1.465810 1.821299 -0.903504 Cu -0.988351 2.475836 -0.956693 Cu -2.378389 0.338519 -1.133848 Au -0.175666 0.533949 -2.430196 Cu -0.434240 0.099577 4.928932 Cu 1.165031 -3.834274 2.083202 Cu 4.033625 0.418313 2.371510 Cu 0.880618 4.427024 2.554211 Cu -3.949042 2.740827 2.227815 Cu -3.786031 -2.361242 1.974633 Au -1.282447 -3.781665 -2.429486 Cu 3.495302 -1.866262 -2.174435 Cu 3.194674 3.280282 -1.847152 Cu -1.738590 4.591848 -1.968288 Cu -4.537823 0.311202 -2.313152 Cu -0.076128 0.676481 -4.864105 Cu 0.373614 -1.884674 3.552099 Cu 1.836805 0.277201 3.696432 Au 0.233965 2.311407 3.857661 Cu -2.214838 1.429211 3.635145 Au -2.124909 -1.178616 3.522540 Cu 1.123806 -2.806454 -2.382365 Cu 3.406810 0.708578 -2.022335 Au 0.754030 4.001450 -1.967970 Au -3.184787 2.486440 -2.206307 Au -2.987481 -1.731260 -2.459111 Au 2.277179 -2.867010 -0.080698 Cu 3.664714 1.877000 0.279692 Cu -0.436099 4.571934 0.283083 Cu -4.295381 1.534418 -0.047586 Cu -2.607981 -3.067101 -0.273246 Cu 2.663071 -1.751103 2.228919 Au 2.549517 2.471365 2.526473 Au -1.577261 3.673591 2.444823 Au -3.960250 0.179300 2.165289 Cu -1.338927 -3.145430 2.067386 Cu -0.114077 -3.841823 -0.125513 Cu 3.812990 -0.772904 0.118572 Au 2.090191 3.956241 0.334396 Au -2.920001 3.743633 0.119508 Au -4.270877 -1.075838 -0.185341 Cu -0.724814 -1.559218 -3.700380 Cu 1.748021 -0.578965 -3.573003 Cu 1.596930 2.011737 -3.399720 Cu -0.919945 2.688393 -3.467443 Cu -2.358112 0.501562 -3.653775 Cu 1.996979 -5.311134 0.196768 Cu 3.622292 -4.006253 1.643929 Au 0.783419 -5.245447 -1.986921 Cu 4.717287 -3.076636 -0.357853 Cu 3.123037 -4.361329 -1.862202 64 energy: -202.492216 eV, Rsuc: 19 Cu -4.045107 -0.547355 -1.792442 Cu -3.074805 3.936640 0.569865 Cu -4.021849 -0.415891 0.823645 Cu -1.768438 -4.291290 0.875923 Cu -0.397563 2.564803 -3.629164 Cu 0.583573 -2.679802 -3.334226 Cu -0.167147 2.967202 4.691361 Cu 2.022242 4.726504 0.450414 Cu 3.393015 -3.438571 0.893810 Cu 0.641972 -2.095565 4.929186 Cu -2.762701 -4.642256 -1.532250 Cu 4.307642 1.034814 3.077110 Cu 0.212439 0.433712 4.861752 Au -3.028829 -2.453269 -0.382812 Cu -1.718923 -1.623521 -2.490980 Au -2.248658 1.008453 -2.757078 Au -1.661408 -3.862691 -3.688175 Cu 0.099962 -0.023532 -3.393713 Cu -2.848170 -2.324171 2.197481 Cu 2.025156 -3.093104 -1.254926 Cu -3.601883 1.713498 -0.638370 Cu 0.815635 3.716303 -1.614161 Cu -3.532227 1.841378 2.016094 Au -1.651640 -1.238413 4.231382 Cu 0.843378 -3.927210 0.925918 Cu -0.531148 4.401385 0.501434 Au 1.940591 1.784817 -2.892235 Cu -1.770584 3.282253 -1.562475 Au 2.434892 -0.999422 -2.759098 Au -0.532784 -3.591500 -1.225538 Cu -0.546770 -3.228304 2.971943 Cu -1.640235 3.508562 2.687147 Cu 4.292541 0.905907 0.524603 Au 0.927979 3.931433 2.596156 Au 2.044717 -2.838025 2.948069 Cu 2.514997 -0.555349 4.038213 Cu 2.098444 2.044611 3.909528 Cu 3.834891 -1.360401 -0.606634 Cu 3.139799 2.787377 -0.825232 Au -2.071703 1.369120 4.108019 Au 3.232971 2.932808 1.767071 Au 3.928302 -1.227424 1.990475 Cu 0.146811 0.213276 0.656312 Cu -1.933891 -0.149966 -0.530096 Au -1.476180 2.094359 0.625819 Cu -0.801072 -2.032973 0.782015 Cu -1.858752 -0.037598 2.012381 Cu 0.383374 -1.218997 -1.282797 Cu -0.124607 1.411173 -1.431782 Cu 2.212133 0.622844 1.857681 Cu 1.759513 -1.610530 0.762810 Cu 1.071106 2.465281 0.537843 Cu -0.013336 1.587121 2.660658 Cu 2.147236 0.487991 -0.710164 Cu 0.391825 -0.933071 2.777474 Au -1.041765 -1.662602 -4.983318 Cu -3.266443 -0.768437 -4.232955 Au -3.910205 -2.833341 -2.874768 Cu -1.455383 0.805279 -5.151512 Cu -3.856925 -0.293742 3.414905 Cu 4.151131 0.755567 -2.111130 Cu 1.455297 -1.149061 -5.140112 Au 1.026820 1.309173 -5.304244 Cu 3.280751 0.503741 -4.542105 68 energy: -215.691018 eV, Rsuc: 18 Cu 0.267199 -0.311805 -0.162021 Cu 0.677805 0.624994 2.166328 Cu -0.402545 -2.551694 0.781854 Cu 1.860190 -1.503666 1.405128 Cu 2.553754 0.728105 0.460647 Cu 0.505501 2.197180 0.138401 Cu -1.610133 -0.429733 1.540031 Cu 0.178566 -2.315803 -1.701495 Au 2.456593 -1.290078 -1.072926 Au 1.816252 3.573473 -1.602783 Cu -0.458110 2.452840 -2.179076 Au -2.029561 -1.388937 -0.794677 Cu 1.586100 1.017694 -1.846286 Cu 1.034042 1.543899 4.461836 Cu 0.528951 -0.692914 -5.698179 Au 4.171733 -0.507592 1.990188 Cu 2.777852 3.218283 0.726564 Au -1.564805 3.677706 -0.188767 Cu -3.783392 2.603400 -0.794101 Cu 1.533385 -2.831986 4.658113 Cu 3.705502 0.020767 -2.812377 Au 0.174156 -4.357001 -3.202954 Cu -2.956481 -1.085126 -3.121706 Cu -1.614050 0.273558 -4.801085 Au 0.631093 1.307380 -4.220993 Cu -0.009582 -1.619190 3.088189 Cu 2.950620 1.638221 2.770464 Au 0.909427 3.145438 2.468753 Cu -1.359645 2.060030 1.820937 Au -1.216865 0.517143 3.895693 Cu 1.485201 -0.968249 -3.417425 Au 3.897072 2.017999 -1.274739 Cu -0.264483 4.950950 -1.915482 Cu -3.874083 -1.481694 0.931127 Cu -2.055993 -3.409456 -2.326171 Cu 1.364426 -2.963894 -4.895949 Cu 4.685557 -0.277586 -0.490251 Cu 0.692633 4.669214 0.422620 Cu -1.783502 1.135541 -0.486433 Cu -2.658385 -3.635199 0.178864 Cu 1.754794 -3.582298 -0.117445 Cu -1.020212 -4.776756 1.748300 Cu -1.155460 4.544390 2.132740 Cu -3.436965 -0.523951 3.243627 Au -2.285975 -2.695071 2.506783 Au -0.477972 -4.608938 -0.717092 Cu 3.975272 -2.525547 0.477056 Cu 4.817550 1.731660 1.046480 Cu -2.480047 3.911430 -2.518336 Cu 2.364963 -3.248446 -2.591167 Au -0.798235 -2.049318 -4.071704 Cu -3.386639 3.520492 1.529653 Cu 0.806487 3.791560 -3.893508 Cu 0.357436 -0.717603 5.411273 Cu -0.686650 -0.038395 -2.495995 Cu 3.389788 -2.724118 2.948554 Cu -0.988163 3.009023 4.116569 Cu -3.218056 1.981769 3.515839 Au -2.750391 1.434149 -2.827495 Au 2.270602 -0.593557 3.785779 Cu 2.839006 2.305196 -3.566629 Cu -1.405461 2.759378 -4.486630 Cu -4.053639 0.092601 -1.101941 Cu -4.224746 -2.428051 -1.398177 Au -3.671856 1.041155 1.230424 Cu -0.671521 -3.841301 4.050064 Cu -1.857921 -1.743862 4.791162 Au 1.192017 -3.777798 2.351954 72 energy: -229.379506 eV, Rsuc: 13 Cu -1.262458 0.254058 5.428158 Cu -2.230530 -1.682701 4.131108 Au -2.721528 0.740058 3.444269 Au 0.271058 -1.250160 4.129695 Cu -0.173068 1.184218 3.350628 Au -2.059553 -3.138837 2.029090 Cu -3.704990 -1.199098 2.122701 Cu -4.132978 1.237774 1.399740 Cu 0.484137 -2.640268 1.958723 Cu -1.172148 -0.745706 2.069466 Cu -1.598720 1.675296 1.343232 Au 3.039429 -2.232722 1.947897 Cu 1.387576 -0.282065 2.027333 Cu 0.944379 2.190990 1.322049 Cu -0.313750 1.396460 -3.310095 Cu -0.780034 -3.357381 -4.222926 Au -0.756027 3.807555 -2.448460 Cu 1.703088 -2.928670 -4.262497 Cu 1.296032 -0.165738 -2.122879 Au -2.149880 -3.009283 -2.147688 Cu -1.256567 -0.614863 -2.081311 Cu -0.700073 3.731783 0.088834 Au 0.711614 -4.120305 -0.152079 Cu 0.393382 -2.519538 -2.159009 Cu 0.872529 2.203354 -1.245404 Cu 2.013766 -4.444853 -2.273617 Au 2.947831 -2.115090 -2.234179 Cu 3.406025 2.676724 -1.311160 Cu -3.486309 -2.632475 -0.015936 Cu -3.792935 -1.069654 -2.052237 Cu -1.656476 1.743930 -1.199954 Cu -3.104844 3.136569 2.703016 Cu -0.379376 -5.003324 1.930934 Cu -0.951850 -2.167519 -0.057259 Au -2.632684 -0.257018 0.038107 Au -0.662592 3.661292 2.667780 Cu 2.105389 -4.564324 1.889490 Cu 1.606301 -1.710484 -0.099080 Cu -0.047250 0.207373 0.005536 Au 1.964420 4.160726 2.663276 Cu 3.200508 -3.636800 -0.190463 Cu 4.133797 -1.274402 -0.141649 Au 2.521980 0.677642 -0.041668 Cu -0.472050 -4.878001 -2.235912 Au 0.557227 3.389566 -4.665356 Cu 0.796043 3.104961 4.650780 Cu 3.827657 0.268994 -2.173090 Au 1.841520 4.193846 0.006730 Cu 1.887129 -3.170743 3.976244 Cu 2.583374 -0.565755 -4.237040 Cu -4.188235 1.316941 -1.165885 Cu -1.912411 2.926099 -4.521579 Au 0.087444 -0.998773 -4.231926 Cu -1.498498 0.582491 -5.373540 Cu -3.169862 3.239646 0.158650 Cu -0.596385 -3.605503 4.016590 Cu 1.725618 4.176006 -2.542338 Au 2.403552 1.635560 3.376826 Au -2.868160 0.945220 -3.299500 Cu -1.792238 -4.522839 -0.110314 Cu 2.764904 -0.806254 4.054429 Au 2.247320 1.837499 -3.411360 Cu 0.990397 1.019471 -5.440368 Cu -5.106389 -0.682912 0.077539 Cu -3.205134 3.293080 -2.386726 Cu 4.989508 1.117008 -0.091450 Cu 0.325403 5.571314 1.420835 Cu -1.689306 2.633712 4.729149 Cu 1.216500 0.706445 5.388988 Cu 3.927308 0.151072 1.990686 Cu 3.461557 2.628979 1.265647 Cu -2.410412 -1.429652 -4.148225 76 energy: -243.082268 eV, Rsuc: 21 Cu -0.027515 0.054752 -0.083350 Cu 0.324320 0.098411 3.452185 Cu -0.299282 -1.679384 1.745967 Cu 1.934155 -0.326637 1.478191 Cu 2.778612 3.166481 1.397334 Cu 0.594166 1.832458 1.623161 Cu -2.271769 1.145699 -0.545333 Cu -0.123605 -2.406802 -0.705816 Cu 2.086870 -1.062715 -0.959060 Au 0.549866 4.286100 0.935705 Cu -0.058606 2.491582 -0.778383 Cu -1.347795 -0.655338 -2.129420 Cu 0.863513 0.691393 -2.373176 Cu -0.526782 2.417826 -5.088507 Cu -2.464902 -3.028178 2.008073 Au 2.572869 1.408574 3.244400 Cu 1.161452 3.545253 3.353971 Cu 3.736044 -3.248076 2.444554 Au -3.871821 1.626084 1.383859 Cu -0.170879 -4.827090 -1.324057 Au 2.970527 -0.439774 -3.270530 Cu 2.124312 3.841051 -1.018845 Au -2.317546 3.612366 -1.260577 Cu -3.536850 -1.988628 -1.903947 Au -0.464011 -0.014166 -4.454413 Cu 1.592282 -3.604311 5.135557 Cu 2.281364 -0.372583 5.051427 Au 0.953920 1.793808 5.249670 Cu 4.341859 2.710846 -0.556882 Cu -1.422890 4.186092 -3.532933 Au 2.002590 -3.557195 -1.594204 Cu 3.053307 2.025749 -2.629444 Cu -0.136493 4.889607 -1.469487 Au -3.592910 0.456291 -2.619753 Au -1.434988 -3.125462 -2.774319 Cu 1.812716 -2.792642 0.853790 Au 2.207110 1.418332 -0.332737 Cu -1.048905 4.700734 2.817582 Cu -4.456045 2.266281 -1.025231 Au -2.260114 -1.305202 0.163940 Au 1.700517 -2.056194 3.285099 Cu -2.671851 1.105386 -4.863062 Cu -4.387149 -2.609941 0.400647 Au -1.030529 2.308999 3.589801 Cu -1.624188 0.501451 1.855038 Au -0.360380 -4.157575 1.148628 Au 4.040004 -1.503864 0.635506 Cu -3.851486 4.036726 0.675315 Cu -1.639032 2.915396 1.137951 Cu -4.468646 -0.174528 -0.316931 Cu 0.755495 -1.756249 -2.978365 Cu 1.695440 1.302881 -4.649205 Cu 2.817434 -2.876753 -3.871901 Cu 1.583068 -4.524353 2.717605 Cu -2.614994 -1.329176 -4.176037 Cu -0.476461 -3.361298 3.618015 Cu -1.368440 1.772357 -2.812477 Au 0.099602 -1.594160 5.392555 Cu 4.277171 0.252636 -1.201169 Cu -3.819714 -0.817554 2.092275 Cu 1.621459 -1.150446 -5.264670 Cu 3.894580 -3.930847 0.016584 Cu -3.186817 0.990296 3.763421 Cu -0.522026 -2.462761 -5.021315 Cu 3.870244 -0.790740 3.074505 Au 0.815378 3.140931 -3.088199 Cu 4.128812 0.967548 1.260811 Cu -3.569819 2.874594 -3.310773 Cu -2.297579 -3.751481 -0.462460 Cu 0.672691 -4.188880 -3.625345 Cu -1.692084 5.331087 0.465897 Cu 1.742443 -5.224637 0.281704 Cu -1.253740 0.553082 5.393488 Cu 4.136032 -2.207486 -1.823193 Cu -3.221004 3.414811 3.027000 Au -1.902574 -1.230851 3.724293 80 energy: -255.849932 eV, Rsuc: 15 Cu 0.795426 2.877643 -4.985763 Au 4.855087 -1.106906 1.776100 Cu -5.063368 -2.008915 -1.866602 Cu -2.881610 -3.389241 -1.830558 Cu -2.946955 0.532190 -4.786389 Cu 1.120217 -0.709237 -2.460303 Au 0.171337 4.333450 3.691551 Cu -0.790622 5.077027 -0.621080 Cu 1.847883 -3.602183 3.321801 Cu -1.071340 -0.315069 2.920638 Cu 3.582127 2.452548 -0.608591 Cu 3.662028 0.951424 2.770177 Au -4.447736 2.415321 -1.257874 Cu -2.911382 -0.898375 -1.547097 Cu -1.216090 -0.688489 -3.448088 Cu -2.461148 1.405439 -2.498012 Cu -1.663730 -1.578093 -5.680979 Cu 1.948900 0.614897 -4.389559 Cu 2.590820 -2.195373 1.375276 Cu 0.990908 -3.412143 -0.175639 Cu -4.500008 2.113243 1.307663 Cu -4.163499 2.615649 -3.790734 Cu -2.169897 4.420613 2.728973 Cu -2.924710 0.575277 4.324362 Cu -1.549618 -3.637256 0.431278 Cu -0.650833 -3.676248 3.873511 Au 0.019444 4.081377 -2.855637 Au -1.707547 2.814836 -4.475154 Cu 2.967355 -4.430572 -1.325216 Cu -0.723068 -2.217705 -1.491019 Au -4.723903 0.300219 -2.875622 Cu 0.718148 2.719704 5.564262 Cu 5.261052 1.213437 0.812981 Cu 1.888018 2.141468 1.348824 Cu 0.242655 -4.829635 1.765343 Cu 1.425707 -0.176815 2.361073 Au 2.451193 3.003721 3.730675 Cu 5.084293 -0.826973 -0.732455 Cu 3.058762 -1.649036 -3.668881 Cu 0.209443 1.861336 3.251649 Au 4.085275 3.256900 1.721366 Cu 0.892576 -0.966551 0.041183 Cu -0.776998 0.206560 -1.235631 Cu -2.644616 1.148985 0.017069 Cu -0.795244 2.632195 -0.947992 Cu -3.521413 -0.224019 1.961742 Au -2.215436 1.966532 2.372391 Cu 1.374470 1.331557 -0.952696 Cu 0.011235 1.536238 -3.101343 Cu -0.308289 1.036627 0.979668 Cu 0.102037 -2.335247 1.966006 Au 1.442295 3.848231 -0.591049 Cu -0.322256 3.509445 1.337110 Cu 3.083147 0.114281 0.403497 Cu -1.611872 -1.129766 0.620802 Cu -1.793051 -1.649277 4.866857 Au -2.736393 3.707991 0.341910 Au -3.453396 -1.848471 -3.844279 Au 2.901739 -1.946301 -1.180655 Cu 1.107982 -5.855519 -0.368877 Cu 1.917561 0.648013 4.681303 Cu 2.212830 2.722497 -2.812952 Cu -2.417277 -2.473441 2.551385 Cu -0.628346 -4.676674 -1.720700 Au -0.424283 0.669979 -5.451516 Au 0.678801 -1.577166 4.364329 Cu -1.648225 2.798504 4.667004 Cu -3.782208 -2.272031 0.354180 Cu -4.852065 0.043814 -0.291705 Cu 3.166289 -1.402391 3.708845 Au 4.345117 -3.458441 2.767772 Au -1.167904 -3.228606 -3.775155 Cu 3.365066 0.413344 -2.169270 Au 2.724907 -4.725833 1.176114 Cu 4.581599 -3.171827 0.244783 Cu 1.226844 -3.216737 -2.752351 Au -0.579572 0.547925 5.280674 Cu 1.903915 4.591836 1.812761 Au 0.744764 -1.646148 -4.786304 Cu -2.513345 3.900439 -2.241161 84 energy: -269.272550 eV, Rsuc: 12 Cu 3.677569 -0.708655 0.468227 Au -1.774486 -3.673240 -1.318916 Cu -2.518944 -2.046016 0.495957 Cu 3.106756 -4.059199 -0.448018 Cu -0.531068 -0.483159 -4.982424 Au -2.987289 0.321402 4.779164 Cu 2.203757 -2.550400 1.387715 Cu 2.080100 3.010781 -4.902353 Cu -2.454248 -0.052086 -1.066138 Cu 3.656449 -2.653288 3.412562 Cu -2.018869 2.051569 0.284985 Au 2.837398 4.908830 -0.166746 Cu 1.353836 2.897815 -0.547344 Cu 1.646399 1.853897 3.512310 Au 4.227539 3.542302 1.555730 Cu 5.134102 -0.755704 2.495280 Cu 1.245818 -0.381982 0.748553 Cu 0.579435 5.126864 -1.338258 Au 2.673208 -0.433651 2.849998 Cu 2.380487 0.644854 -1.242713 Cu 0.728859 -4.447689 2.339732 Cu -5.002515 -1.792052 0.732761 Cu -3.013562 -3.489311 -3.505759 Au -3.911361 -2.055003 -1.631209 Cu -0.597819 4.105010 0.709968 Cu -1.132391 -0.109512 0.978906 Cu -0.479199 3.407565 3.232469 Cu -0.098826 0.923354 -0.933131 Cu 2.717045 1.559142 1.146977 Cu -0.235379 -2.276099 1.658505 Cu 0.179232 -0.141696 3.028636 Cu -1.630812 -4.286718 1.209235 Au -1.258422 -3.458744 3.642322 Au 1.831675 0.495895 -4.798563 Au -2.883964 -1.487125 -5.062137 Cu 4.855138 0.342677 -1.511285 Cu 3.195868 -4.701324 1.993724 Cu 3.477814 1.706007 -3.230479 Au -2.791124 3.644810 2.071043 Cu -4.913832 0.244079 -0.899057 Cu 1.537020 -0.189084 5.081505 Cu -1.642434 -1.536485 -2.870163 Au 5.243946 1.241570 0.863327 Au -0.821197 -1.238355 5.082059 Cu -2.876599 4.248410 -0.436380 Cu -4.472294 2.426769 0.506789 Au 4.569573 -2.206923 -1.395688 Au -2.607125 2.925246 4.574998 Au -0.864680 -3.002705 -4.774874 Au -0.262631 2.066751 -5.105173 Cu 3.229652 -0.844489 -3.116350 Cu -0.580007 1.343542 4.885742 Cu -4.644471 -0.898713 3.182059 Cu 1.719706 3.836596 1.846019 Au -3.625718 -3.180179 2.454659 Cu -0.376361 -1.632265 -0.769156 Cu -3.910470 -4.010687 0.012010 Au 2.481293 3.976692 -2.579114 Cu -3.351105 2.152565 -1.861948 Cu 1.134899 -2.361724 3.765677 Cu -2.583822 1.019735 -5.195863 Cu 0.978546 1.959541 -2.897133 Cu 2.881580 -3.344434 -2.898181 Cu -2.151527 -1.174118 2.899030 Cu 4.177192 1.549594 3.155501 Cu 3.894005 2.657086 -0.847005 Cu -2.183769 3.182535 -3.886302 Cu -3.177678 -2.260570 4.831666 Au 4.734843 -2.911060 1.135695 Cu 0.386339 -3.170826 -2.601045 Cu 0.172141 4.184455 -3.703359 Cu -5.968386 0.520216 1.444805 Cu 1.489127 -2.041618 -4.601261 Cu -1.355723 0.987119 -3.055313 Cu 0.712895 -0.573932 -2.773600 Cu -3.743905 -0.030916 -3.202336 Cu -4.325958 1.757007 3.044305 Cu 0.247888 1.857988 1.435147 Cu 0.575665 -3.874795 -0.148522 Au -3.567681 0.203281 1.221432 Cu -1.871515 1.378150 2.749445 Cu 2.059408 -1.889667 -1.085899 Cu 6.156369 -1.036903 0.185787 Au -0.971408 3.191400 -1.703217 88 energy: -283.061404 eV, Rsuc: 15 Cu -2.443700 -0.199323 2.753324 Cu -4.689698 -0.575726 1.666588 Cu -2.249486 2.115639 1.667021 Cu -1.035072 -3.463947 3.251636 Au -0.670281 1.457415 3.665547 Au -1.177040 -6.048110 -0.372949 Cu -2.723490 0.000322 0.242457 Cu -2.060398 4.465971 0.550403 Cu 0.974405 -2.784417 1.784387 Cu -3.824035 -2.155113 -2.428081 Cu -0.502264 0.398522 1.348704 Cu 1.844038 -0.445290 1.890538 Cu 1.261623 2.037573 2.128874 Au -5.167140 -0.247927 -3.435779 Au -1.306313 2.003368 -3.210954 Cu 0.607039 -2.457197 -2.338681 Cu -3.112425 3.709187 -2.851025 Cu 3.141299 -1.954609 -2.574166 Cu 1.472720 -0.119665 -2.232551 Cu -1.625841 -2.933388 -3.511804 Cu -1.628173 -1.748451 -1.278200 Cu -2.485555 2.319295 -0.883943 Cu 2.211904 -4.332264 -2.667134 Cu -0.733372 0.596790 -1.161777 Cu 0.883703 2.359382 -1.977662 Cu 4.687990 -2.583537 -0.624349 Cu 3.040927 -0.788996 -0.335554 Au -4.764720 1.929257 -2.030714 Cu -3.638212 -2.370322 0.134812 Cu -4.930977 -0.381444 -0.892300 Cu -4.537827 1.758997 0.555187 Cu -2.494909 3.166377 3.909679 Cu -0.275811 -3.641603 -0.264847 Cu -1.401745 -1.948493 1.250363 Cu 4.995219 -0.255111 -1.789642 Cu 0.442965 5.070903 0.361617 Au 2.267181 -3.188157 -0.453153 Cu 0.582304 -1.311364 -0.156362 Cu 1.386613 0.979348 -0.048736 Cu 0.611536 -3.606365 -4.515610 Cu -0.714430 -1.698001 -5.530409 Cu 5.231314 -0.460235 0.808367 Au 5.510310 1.862383 -0.353371 Au 2.795517 2.945846 -3.505804 Au 3.423496 2.406747 3.364054 Cu 1.317208 -5.524484 -0.553254 Cu -2.478209 -4.111204 -1.401141 Cu 4.148636 3.809867 -1.450237 Cu -3.366373 -2.545558 2.681766 Au 0.248808 -2.579266 5.267552 Au -0.864835 4.220576 -1.728885 Au 0.109774 -5.188049 1.714248 Au -4.272833 1.502275 3.121753 Au -2.129109 -1.700020 4.774881 Cu 1.510262 -1.259998 -4.441463 Cu 1.338593 -4.259370 3.735625 Au 2.217988 3.338734 0.061101 Au 5.668068 1.619957 2.275556 Cu 4.395435 3.596063 1.256564 Cu 2.583003 -4.664656 1.530639 Cu -0.312409 -0.124309 5.590140 Cu 1.118752 3.097529 4.355417 Cu -2.911543 0.193721 -2.282487 Cu -4.423054 -0.796000 4.178467 Cu -1.310751 0.771939 -5.384381 Cu -2.671608 0.813390 5.026774 Au -4.283802 4.072179 -0.589991 Cu -0.713361 -0.541033 -3.354450 Cu 3.518608 -2.286700 1.643232 Cu -2.253447 -4.310481 1.154901 Cu 3.487022 1.303835 1.081142 Cu 1.677841 4.701449 -1.955997 Au 5.190195 2.034108 -2.973064 Au -4.059717 3.847080 1.996874 Cu -0.287836 2.719231 0.241552 Au -2.934488 -0.975712 -4.542420 Cu 3.368656 0.418478 -3.737827 Cu 0.357364 3.747686 -3.948470 Cu 0.951527 1.255133 -4.268182 Cu -0.119708 -1.072433 3.302217 Cu 1.721077 0.595719 4.172821 Cu 2.245642 -1.912901 3.870569 Au -0.475728 3.886167 2.497280 Au -0.260904 -4.858422 -2.495674 Cu -3.538585 1.529834 -4.284174 Cu 3.255116 1.505211 -1.470782 Cu 2.071897 4.365550 2.329397 Cu 3.987643 -0.119382 3.094406 92 energy: -296.518666 eV, Rsuc: 8 Cu 1.414855 2.034587 3.783798 Cu -2.457257 0.158535 1.325380 Cu -0.877969 4.233274 -3.948672 Cu 3.693142 -2.376169 2.958491 Cu 2.100529 1.930088 1.341842 Cu -0.050543 2.119418 -5.180396 Cu -4.578470 -1.003046 1.965567 Cu -2.235678 2.690400 1.306783 Cu -0.453098 -1.229013 0.696041 Cu 0.978798 -0.072240 2.471044 Au -1.434670 -4.101869 -4.027774 Au 4.305509 1.071484 -2.966331 Cu -0.999874 1.341687 3.076603 Cu 1.927475 2.011158 -3.566442 Cu -0.825824 -2.029040 -2.731434 Cu -3.020977 -3.236675 -2.180841 Cu -2.228345 1.426859 -0.888162 Cu 1.094366 -2.156072 -1.125469 Au -2.468133 2.292218 -4.382944 Cu -4.197379 2.858811 -0.285900 Cu -2.392450 -1.125971 -0.893705 Cu -0.286364 1.268661 0.702190 Cu 1.611958 -0.111701 0.110884 Cu -0.609439 3.399301 -0.525480 Au -4.170042 1.572661 -2.508759 Au 5.425808 -3.003888 -1.170147 Cu 3.485105 -1.535229 -0.498996 Cu 1.376788 1.995602 -1.108817 Cu 1.069323 4.137745 -2.341583 Cu 5.512774 0.986146 1.183445 Cu -0.229768 5.554923 0.683843 Au 4.198183 3.213214 0.751166 Au -1.666987 -5.404547 -1.783918 Cu -1.055007 -3.301368 -0.535420 Au 0.150505 3.388809 1.951560 Au -2.619935 4.875470 0.076264 Cu 1.258513 -4.350541 0.106602 Cu 3.407317 -0.224286 1.730193 Cu 3.650013 1.045243 -0.493584 Cu 1.829219 4.144937 0.130330 Cu 2.793957 -0.191625 4.158665 Au -0.959155 5.528243 -1.780597 Au 5.436530 -1.650854 1.132504 Cu 3.460133 3.204408 -1.744865 Cu -0.353292 -2.074298 -5.194860 Cu 1.988242 -4.336226 2.565400 Cu -2.591774 3.587906 -2.162206 Au -2.775730 -1.893716 -4.387051 Cu 0.500100 -4.228216 -2.385477 Cu -4.021860 0.306645 -4.689343 Cu -1.168421 -1.206860 3.074453 Cu -1.049127 -3.376820 4.344300 Cu -4.406857 1.591705 1.971587 Cu -4.422085 0.292637 -0.283858 Au 4.111606 -1.612861 -2.988188 Cu -0.172435 -5.486459 3.156711 Cu 2.988626 -3.631691 -1.771186 Cu 2.760097 -0.159961 -4.661298 Cu -4.194263 4.129016 1.918157 Au 0.319518 -0.011655 -3.896362 Cu 0.551066 5.463534 3.144738 Cu -4.704450 -3.542782 1.914095 Cu -4.295603 -0.993667 -2.513413 Au 3.934807 1.884106 3.083530 Au -3.236989 0.211084 3.780716 Cu 0.813667 -0.042960 -6.271998 Au 3.728048 -3.746671 0.735342 Cu 2.549709 4.020988 2.598101 Cu -2.568947 -2.377093 1.304591 Au -3.240321 -4.487612 0.079853 Cu 1.639983 -2.220832 -3.588280 Cu -2.468022 -4.556376 2.551678 Au 5.248967 -0.352996 3.419662 Cu 1.821010 -2.199883 1.327023 Cu 5.583189 -0.381596 -1.189768 Cu -0.534838 2.130400 -2.715865 Cu 1.144398 -2.223162 3.762338 Cu -1.897408 -1.174700 5.419053 Cu -4.518139 -2.290096 -0.288770 Au -2.975415 2.843676 3.725263 Cu -1.717877 1.404220 5.417936 Cu -0.222409 0.016518 -1.458659 Cu -1.623883 0.129531 -5.524627 Cu -1.844448 4.838980 2.547686 Cu -2.112622 0.159499 -3.063745 Cu 2.206288 -0.139776 -2.242819 Cu -0.599916 3.488050 4.345206 Cu -0.962118 -5.482983 0.697216 Au 5.767234 2.208463 -1.100438 Au -0.298929 -3.385990 1.945900 Au -3.326572 -2.432162 3.722668 Cu 0.284758 -0.036606 4.852051 96 energy: -309.960434 eV, Rsuc: 11 Cu -1.823206 -2.129273 -1.178781 Cu 2.149516 -0.953158 4.832470 Cu -1.222209 -1.205823 3.525343 Cu 4.279391 -2.370833 1.148298 Cu -1.167258 2.462758 0.340978 Cu -2.995106 0.980128 1.308163 Cu 0.145472 -1.471490 0.271296 Cu -4.724035 2.662380 0.661601 Au -3.181250 1.833418 -1.120311 Cu -2.782682 -2.429013 -3.462143 Cu -2.446322 3.513651 -2.831759 Au 4.010807 3.360414 -1.807360 Cu 0.783270 0.912236 -0.280553 Cu -2.223056 -1.457455 1.247136 Cu 3.605539 4.017333 0.654641 Cu 4.785205 0.912063 -1.844846 Cu -0.573744 0.430179 1.792935 Cu -0.798041 1.820442 -2.071068 Cu 3.130396 1.688541 -0.123003 Cu 0.789470 0.978474 -3.800090 Cu 1.757034 -2.308381 -1.427206 Au -4.181872 -3.010011 -1.344523 Cu -0.145940 2.724620 2.608372 Cu -2.381989 -0.076692 -2.669918 Cu -3.796884 -0.609913 -0.578300 Cu -1.505872 0.166044 -0.421770 Cu -0.383040 4.193759 -1.310705 Cu 0.011306 -0.658917 -2.123406 Cu 2.417222 0.125770 -1.981316 Cu -0.268023 -3.019920 -2.968219 Cu 0.416252 0.701457 4.049897 Cu -2.530153 -3.844646 0.526783 Cu -0.995915 1.509817 5.917174 Cu 1.580645 2.568652 -1.951275 Au -0.211034 -0.966852 5.883588 Cu 2.064353 4.894490 -1.180540 Cu -2.822545 4.181200 -0.327829 Cu 2.886366 -2.889410 3.275669 Au 3.319317 -2.306309 -5.555906 Cu -4.576106 -2.259881 1.131329 Cu 1.164902 -1.217447 2.547169 Cu -3.743681 -0.665803 3.074986 Cu -0.716070 -5.500379 1.303715 Cu -4.494481 1.773961 3.091363 Au 2.471396 0.182156 -5.592936 Au 0.845845 3.062091 4.963289 Cu -2.657268 -0.428063 5.398023 Cu 4.039927 -0.671212 -3.728181 Cu 2.537694 -0.715088 0.440139 Au 3.672351 -4.773140 1.730034 Cu 2.800908 1.510385 4.262880 Au -4.779008 -0.867584 -2.901904 Cu -3.255744 -0.336045 -4.948368 Cu 1.640717 -1.434483 -3.798029 Cu 1.680372 -5.464800 0.266470 Au -6.189808 -1.396111 -0.695023 Cu 1.198558 3.222831 0.508079 Au -1.179987 -4.810657 3.728223 Cu 1.626579 5.496953 1.298050 Cu -0.774410 4.771968 1.157897 Cu -2.904187 -3.113833 2.977488 Cu 3.581200 -0.453304 2.738268 Cu 0.893516 -1.776990 -6.127847 Au 3.540018 -3.975358 -0.729759 Au 2.301594 3.574033 2.801976 Au 1.266249 -4.836093 2.759874 Cu -0.030047 3.478311 -3.768066 Cu -0.496647 -3.118311 1.985582 Cu 4.197615 -1.542797 -1.285763 Cu 0.496585 -2.921418 4.332301 Au -2.086044 1.272377 3.650600 Au 1.460607 -3.795162 -4.631645 Cu -1.579471 3.580665 4.453356 Au -0.121227 -3.878635 -0.505150 Cu 1.816408 1.199429 1.980264 Cu -2.654477 3.328455 2.159642 Au 1.475881 0.962328 6.379968 Cu 0.015519 0.687304 -6.138916 Cu 1.564476 -4.663471 -2.220208 Cu -5.550987 1.043358 -1.260700 Cu -4.090096 1.589212 -3.437135 Cu 3.424655 -3.124927 -3.143721 Cu 3.233539 1.805335 -3.724576 Au -1.914421 -2.878800 5.291598 Cu 1.865655 -3.101824 0.985991 Au 2.392529 4.249154 -3.645424 Cu 5.499032 2.461138 0.014748 Cu 4.189621 1.980438 2.141691 Cu -2.128262 -4.459762 -1.920409 Au -1.665775 1.599088 -4.449082 Cu 4.903759 0.062377 0.591324 Au -5.381509 0.218193 1.227256 Cu -4.825513 3.488017 -1.802912 Au -0.853093 -1.003781 -4.487894 Cu 0.310123 5.008334 3.416463 Au 1.569102 2.647537 -5.529906 100 energy: -323.739874 eV, Rsuc: 5 Cu 2.707347 -1.210324 -2.415969 Cu 2.356855 2.325485 2.236201 Cu 3.977306 -0.446118 3.937746 Cu 0.033192 2.493658 5.020261 Cu 0.122635 1.328690 2.817923 Cu -1.703291 -3.846080 4.116126 Cu 4.261086 -1.689026 1.748447 Cu 0.206395 0.167008 6.093672 Au -1.424105 -1.770491 5.565845 Cu 1.660463 -4.834389 3.204567 Au -1.688596 2.607920 -3.424282 Au -4.308408 -0.671227 2.244762 Cu -1.945837 -1.558720 3.044269 Cu 0.838816 -5.617221 -1.655752 Au 3.562022 -3.581069 -2.978658 Cu 1.009740 1.201528 0.426449 Cu 3.280295 2.096229 -3.794945 Cu 1.235071 3.715641 0.387345 Cu 3.239480 2.258278 -0.141245 Au -1.878756 -0.965709 -4.172373 Cu -3.118637 -2.976558 -3.186841 Au 4.635167 3.431811 1.705521 Cu 1.837774 -2.263584 0.868751 Cu 4.052671 -0.261692 -4.282933 Cu 0.368791 -0.960358 3.877771 Au 3.922690 -2.623540 -0.563602 Cu -1.636179 -1.548136 -1.733829 Cu 3.430681 -4.069721 1.528875 Au 4.449742 0.818574 1.724258 Cu -0.631487 -5.442804 2.377686 Cu 3.147457 -4.987502 -0.846398 Cu 2.148216 -0.182671 2.255974 Cu 5.502923 -0.602823 -0.170788 Cu -0.159467 4.627985 -2.852174 Cu -2.883723 0.558832 -2.347354 Cu 5.167932 -1.622503 -2.490854 Cu -0.182038 -0.782508 1.413595 Au 1.598468 0.179977 -4.329195 Cu -2.175553 0.715890 1.996107 Cu -0.525074 -2.908673 0.044147 Au 2.009317 1.015596 4.507859 Cu 1.899382 1.128500 -1.964629 Cu -1.281991 0.577401 -0.388174 Cu 3.029836 -0.263836 -0.103710 Cu 1.499078 -3.226246 -1.449125 Cu -3.760910 0.671455 0.045084 Cu 0.801690 2.543538 -3.892715 Cu 0.367189 -1.861159 -3.256379 Au -4.160405 -1.490468 -1.359879 Au -2.316062 -3.749953 1.661986 Au 0.337657 3.876990 2.839480 Cu 0.105805 -1.324198 -5.710482 Au 2.480901 -2.472230 3.342808 Cu -2.921408 -3.623588 -0.774972 Cu 0.070154 -3.054433 2.477396 Cu -1.900515 2.893473 3.453032 Cu -2.554573 2.673494 -0.959485 Au -0.908988 -3.940514 -2.275994 Cu -0.677415 1.041739 -5.210466 Au 3.494522 4.839166 -0.175804 Cu 5.705844 1.949158 -0.124545 Cu 4.599446 3.303597 -1.947269 Cu -0.089651 2.589118 -1.423053 Cu 2.180768 -1.311195 5.543323 Au 4.421094 0.763110 -1.985115 Cu -1.087682 -3.316363 -4.728204 Cu 2.379851 -2.187994 -4.749057 Cu -0.977691 2.695825 1.004710 Cu 2.249484 3.542832 4.407668 Au 2.131913 3.674528 -2.086768 Cu 2.588174 4.855150 2.204523 Au 1.178912 -4.238952 -3.824419 Cu 0.373968 5.858186 1.322251 Cu 4.230070 2.094455 3.869493 Au -3.491659 2.856042 1.491454 Cu -3.962694 1.422010 3.592042 Cu 0.693990 -0.884582 -0.940390 Cu -1.881710 4.851291 1.873172 Cu -0.390614 0.506921 -2.769847 Au 0.618425 -3.294680 4.991589 Cu 1.247317 5.766990 -1.036265 Au -1.029218 4.769826 -0.490704 Au -1.669976 0.614509 4.501156 Cu -1.175034 -5.307203 -0.089123 Au 1.142066 -4.717189 0.709581 Cu -2.511544 -1.438234 0.603151 Cu -3.678136 -0.868342 4.703584 Cu -4.599607 -2.763014 0.867502 Cu -3.996989 -2.946827 3.320495 Cu -5.372187 0.653974 -1.916786 Cu -5.869109 -0.654982 0.248429 Cu -5.560763 1.454596 1.577663 Cu -3.549424 4.788726 -0.089548 Au -5.077439 2.776519 -0.573766 Cu -2.657475 4.682267 -2.435486 Cu -4.164575 2.652460 -2.929038 Cu -4.387302 -0.859221 -3.798186 Cu -3.190369 1.111708 -4.797005 Cu -2.152034 -0.440471 -6.561685 Cu -3.323767 -2.363339 -5.590460 104 energy: -337.442742 eV, Rsuc: 13 Cu -3.888850 0.032855 3.685281 Cu -1.541036 -1.202789 0.191316 Cu -0.230698 3.418253 -0.620747 Cu 2.583382 0.256658 2.350184 Au 3.023778 1.777713 -3.201730 Cu 0.230247 -1.349573 -1.652000 Cu -1.871721 -5.582292 0.228663 Cu -5.815654 -0.355599 0.715519 Au 1.504102 4.381778 1.015955 Cu 0.105214 5.894795 -0.454035 Au -2.030797 -1.374903 2.710234 Au -1.838246 -0.462508 -5.594675 Cu -4.470689 -1.924345 2.169572 Cu -2.383336 2.327384 0.255408 Au 2.711519 -1.716008 -2.132413 Cu -1.189191 0.219299 -3.178319 Au -3.641174 -5.402382 2.029756 Cu -0.665866 3.249348 1.868758 Cu -2.568207 -3.305175 1.126601 Au 3.662839 1.490124 0.387826 Au -1.961318 2.504158 -2.269534 Cu 2.228049 3.048855 -1.087981 Cu 1.225009 -4.377572 3.140941 Cu -0.057676 -5.700248 -1.595282 Cu -0.865894 3.724081 -4.190852 Cu 2.560275 5.537639 -0.946415 Au 3.031469 -4.511067 1.322815 Cu -0.984448 0.750228 1.741800 Cu 3.309702 -1.032557 0.252073 Au 4.273241 1.267414 3.928748 Cu 0.989485 -3.604992 -2.564217 Au -0.800693 -3.493013 -0.711075 Cu -2.967424 0.377665 -1.300535 Cu -2.193670 -1.883832 -2.170263 Au -4.831106 1.781282 -0.250680 Cu 1.926132 0.545178 -1.234231 Cu 1.174621 1.838157 0.862923 Cu 1.629253 -2.924969 -0.155972 Cu -1.465372 0.620576 4.237860 Cu 1.620042 3.333314 -4.622998 Au -2.848072 2.182750 2.785807 Cu -1.621475 5.003699 -2.085337 Cu -3.252427 -4.032137 -1.230886 Cu 5.344418 2.439537 1.961752 Cu -3.398378 0.210486 1.208430 Cu 0.859149 -0.668332 0.725435 Cu -0.545144 0.907755 -0.780274 Cu 0.521708 2.128203 -2.720106 Au 0.856427 4.659434 -2.570768 Cu 0.592709 -5.074598 0.769747 Au 0.735639 1.688947 3.377662 Cu -2.579949 1.799656 -4.622089 Cu -4.191146 3.720128 1.293161 Au -3.662599 -0.323312 -3.662927 Cu 4.710572 2.728741 -1.550347 Au -1.216293 -4.925608 2.609186 Cu 3.307520 4.267473 -2.993616 Cu -5.389670 -0.188789 -1.781560 Cu -4.383737 1.945917 -2.753519 Cu -0.153570 -2.797087 1.677258 Cu -1.093198 3.132765 4.368293 Cu 5.070464 -0.081810 1.865937 Cu 4.108693 -3.300544 -0.653869 Au -0.095969 -0.938670 5.698080 Au -2.069930 4.859618 0.416472 Cu -5.228294 1.602676 2.219585 Cu 5.139417 -2.046485 -2.602403 Cu -2.827470 -2.546286 -4.505165 Cu 2.365360 1.070333 -5.516453 Cu -4.982409 -3.861455 0.615583 Cu -0.647987 -2.964095 4.186659 Cu -3.328866 4.045877 -3.695857 Cu 2.417068 2.629172 4.956332 Cu 1.289284 -0.118760 -3.586591 Cu -2.470505 4.663545 2.890586 Cu 0.666963 -0.780378 -5.927814 Cu 3.966629 4.002542 0.495160 Au 1.797450 -2.455984 4.744646 Cu -6.322646 -2.323741 -0.799757 Cu -3.090565 -3.496314 3.603476 Cu -1.478837 -4.155246 -3.046131 Cu 0.413875 -0.838812 3.227671 Cu 1.022494 4.201094 3.509015 Cu -2.496012 -1.520128 5.149648 Au -3.977505 -1.749321 -0.331653 Cu -4.613623 -2.461431 -2.668948 Cu 6.086469 1.135164 -0.105109 Cu 2.265066 -2.250833 2.225288 Au -0.085299 1.490512 -5.124408 Cu 4.720971 -2.604115 1.707381 Cu 3.648365 -3.821391 3.673141 Cu 4.391629 0.209237 -1.733700 Cu -0.352356 5.734648 2.030310 Cu 2.097224 -2.347734 -4.501149 Cu -3.782528 3.903275 -1.204121 Au 4.036998 -1.326658 3.840467 Au -0.392339 -2.074852 -4.043801 Cu 3.458703 -3.921269 -3.024065 Cu 2.884699 2.813968 2.469162 Cu 2.144240 0.092450 4.860105 Au 2.367063 -5.154166 -1.099376 Cu 0.283370 1.551027 5.823034 Cu 3.754513 -0.494920 -4.087974 Au 5.728356 -1.348300 -0.262978 108 energy: -351.023264 eV, Rsuc: 4 Cu -0.994383 -0.446093 0.496114 Cu 1.101757 -1.007592 1.789774 Cu -2.015329 -2.627921 1.110200 Cu 2.744821 -2.160111 0.233280 Cu 3.071243 0.326480 0.796831 Cu -1.547933 1.418714 2.090634 Au -3.268113 -0.415288 1.579515 Cu -1.702928 -3.374409 -1.313561 Cu 1.208881 -0.457676 -0.555719 Cu 3.394967 -0.504551 -1.594864 Cu -0.358361 1.238475 -1.281218 Cu -2.963718 -1.184704 -0.840357 Cu -0.657229 -1.203018 -1.890780 Au 2.820923 -0.768709 5.735249 Au -0.749706 -4.853454 0.627265 Cu 4.688702 -1.376523 1.661817 Cu -3.423170 -0.964648 4.030234 Cu -2.534134 4.890386 -0.473273 Au -2.234650 -3.206823 3.604101 Au -0.018946 -3.759987 4.923861 Au 3.549715 0.137896 -4.059372 Au 3.129662 3.946165 -1.685992 Cu 1.775784 -4.423521 0.865164 Cu -4.903768 -1.962812 -2.209556 Cu -0.666545 -0.596598 -4.279720 Cu 0.092720 -3.171719 2.437349 Cu 2.922468 -0.199489 3.241794 Au 2.439666 1.718896 4.936257 Cu 0.569834 0.846664 3.423282 Cu -1.164897 -0.981689 2.924224 Cu 1.630040 -2.283550 -2.093364 Au 5.378277 0.337917 -0.225168 Cu 0.555337 3.490861 -1.852223 Cu -2.650223 1.297722 -0.229152 Au -3.689446 -4.205501 -2.717988 Cu 0.260915 -2.632223 0.015516 Cu -0.925040 -5.317019 3.095590 Cu 0.707285 1.343650 0.981322 Cu -3.214163 3.196735 1.366121 Au -4.065991 -3.409620 -0.211961 Au 2.693438 -2.767800 2.674938 Cu 2.547611 2.169485 2.407437 Au 0.207334 3.232740 2.568805 Cu 5.593753 -0.556830 -2.640848 Cu -2.293292 -3.796230 -4.874386 Au 3.886533 -2.393920 -3.226982 Cu 4.362792 3.022847 3.819375 Cu 1.622148 3.576082 0.440606 Cu -0.917802 3.125922 0.275093 Cu -4.313092 -2.606338 2.210501 Au -0.276908 -3.100428 -3.523377 Cu 1.302298 0.131978 -2.910758 Cu 2.166860 1.706496 -1.123083 Cu -2.326643 0.527165 -2.652876 Cu -2.588684 -1.950209 -3.248912 Au 1.446148 5.790182 -2.448177 Cu 0.073287 2.714009 5.030092 Cu -0.343382 1.858010 -3.672436 Cu -5.251994 -1.160472 0.218181 Cu 4.478302 -1.885197 4.181832 Au -4.664520 0.555401 -1.617846 Cu -3.595880 4.717822 -2.780476 Au -0.022884 5.451721 -0.261072 Cu 1.716377 -1.702379 -4.558548 Au 4.944600 1.131216 2.271026 Cu 3.224269 -4.035931 -1.328840 Cu -3.029247 -4.789979 1.717979 Cu 4.401571 1.733668 -2.187185 Cu -5.493344 -0.373658 2.647419 Cu 2.020549 -4.119355 -3.668698 Cu -1.391893 -5.250003 -2.921069 Cu 4.710833 0.631147 4.731158 Au 0.504356 4.160196 -4.297581 Cu -1.279280 -1.562422 5.344935 Cu 0.628071 -4.550709 -1.531590 Cu -0.350408 2.493511 -6.050265 Cu 2.515049 -3.262926 5.126349 Cu -0.714590 0.029827 -6.668234 Au 5.049835 -2.266430 -0.797202 Cu -2.055829 3.282428 3.674498 Au 1.310630 0.737287 -5.350777 Cu 0.852544 -2.095881 6.627356 Cu -0.340932 -2.430404 -5.922777 Au -2.638637 -1.373433 -5.742762 Cu -2.753369 -5.525752 -0.725851 Au -2.358095 1.196346 -5.121510 Cu -4.924985 1.327402 0.825179 Cu -3.973911 2.264762 -3.423576 Cu -1.084737 5.277170 -2.610316 Cu -1.431005 5.011742 1.851113 Cu -0.305725 5.074820 4.135747 Cu -1.997812 3.647517 -4.462865 Cu 1.116666 5.508749 2.042195 Cu 1.609675 -4.908969 3.368845 Cu -1.697375 0.883002 4.569380 Cu 0.973390 -1.546753 4.188169 Cu 2.230172 2.394566 -3.577864 Cu 2.054414 4.091903 4.026910 Au -4.604576 -2.698249 -4.646250 Cu 4.291086 -3.869907 1.071334 Cu -3.802293 1.453700 3.173244 Cu 4.080307 2.600054 0.317145 Cu 0.489280 0.300232 5.852635 Cu 2.516751 5.800390 -0.094627 Cu -4.283691 3.028977 -0.989998 Au -1.985656 2.995880 -2.044807 Au 3.434869 4.474049 1.921683 Cu -4.257656 -0.225147 -4.057963