664 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 21.883000 0.000000 0.000000 }, { 0.000000 21.883000 0.000000 }, { 0.000000 0.000000 40.184000 }] Zn 17.903576 21.657824 28.700618 0.964797 Zn 5.743850 9.432229 38.771532 0.943676 Zn 17.061519 7.510902 28.540686 1.063674 Zn 4.233266 11.327735 1.019066 1.072853 Zn 16.203049 19.996904 31.097996 1.060045 Zn 4.174182 20.299327 39.763675 1.051197 Zn 13.782132 10.212577 38.859937 0.986357 Zn 4.381852 21.220602 29.912166 0.925393 Zn 14.346495 8.657571 29.915381 1.038541 Zn 16.394087 9.256290 0.462518 1.020862 Zn 14.920924 0.225176 8.608618 0.964797 Zn 5.197650 12.450771 18.679532 0.943676 Zn 15.762981 14.372098 8.448686 1.063674 Zn 6.708234 10.555265 21.111066 1.072853 Zn 16.621451 1.886096 11.005996 1.060045 Zn 6.767318 1.583673 19.671675 1.051197 Zn 19.042368 11.670423 18.767937 0.986357 Zn 6.559648 0.662398 9.820166 0.925393 Zn 18.478005 13.225429 9.823381 1.038541 Zn 16.430413 12.626710 20.554518 1.020863 Zn 3.979424 10.716324 31.575382 0.964797 Zn 16.139150 20.373729 21.504468 0.943676 Zn 4.821481 18.452402 31.735314 1.063674 Zn 17.649734 0.386235 19.072934 1.072853 Zn 5.679951 9.055404 29.178004 1.060045 Zn 17.708818 9.357827 20.512325 1.051197 Zn 8.100868 21.154077 21.416063 0.986357 Zn 17.501148 10.279102 30.363834 0.925393 Zn 7.536505 19.599071 30.360619 1.038541 Zn 5.488913 20.197790 19.629482 1.020863 Zn 6.962076 11.166676 11.483382 0.964797 Zn 16.685350 1.509271 1.412468 0.943676 Zn 6.120019 3.430598 11.643314 1.063674 Zn 15.174766 21.496765 39.164934 1.072853 Zn 5.261549 12.827596 9.086004 1.060045 Zn 15.115682 12.525173 0.420325 1.051197 Zn 2.840632 0.728923 1.324063 0.986357 Zn 15.323352 11.603898 10.271834 0.925393 Zn 3.404995 2.283929 10.268619 1.038541 Zn 5.452587 1.685210 39.721482 1.020862 H 5.746476 8.932641 34.268915 0.128681 H 8.136099 6.258538 36.032993 0.131400 H 7.674368 6.337317 32.002538 0.128141 H 10.162465 5.442302 35.213239 0.111394 H 9.114269 4.348152 35.635171 0.100283 H 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2.776714 0.128128 H 4.488203 5.794618 0.333527 0.135554 H 2.035119 4.324081 3.142389 0.146276 H 2.877614 9.681039 8.165389 0.137556 H 5.162200 7.405207 10.580447 0.138145 H 2.050437 5.814313 8.655634 0.135478 H 19.453987 10.724858 6.722783 0.130697 H 21.397197 9.337476 6.244594 0.090405 H 20.154243 8.475286 6.682599 0.099221 H 18.869711 9.845162 2.832972 0.131414 H 16.828027 12.764354 4.540792 0.127919 H 4.693904 21.802033 4.806006 0.128194 H 6.582406 18.937548 2.889230 0.126047 H 7.597778 19.755972 6.694654 0.143778 H 7.707193 16.758001 3.604505 0.086217 H 8.615337 17.924365 3.062021 0.095787 H 8.656915 15.031433 5.067202 0.085617 H 9.028926 16.164972 6.091894 0.093705 H 8.516864 13.970107 7.176862 0.128163 H 10.788319 12.075039 9.861154 0.142216 H 12.523641 14.112347 6.819225 0.139635 H 11.538906 16.946195 4.974779 0.093730 H 10.475392 18.031592 5.388674 0.098838 H 12.263233 19.176073 5.810606 0.128682 H 14.738200 21.810786 4.215302 0.136247 H 12.447050 19.539331 1.836409 0.134214 H 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13.725018 35.370760 0.267965 C 18.007521 12.915347 34.235161 -0.246539 C 19.375208 15.466904 36.353661 -0.063072 C 20.626916 16.263446 35.972717 0.078527 C 20.294294 17.171590 34.847163 -0.069811 C 21.434399 18.611492 33.344281 0.272043 C 20.303047 19.071035 32.686871 -0.241499 C 20.429969 19.830375 31.590652 0.005353 C 21.668547 20.219892 31.085941 -0.136907 C 0.962852 19.780044 31.772685 -0.013060 C 0.827177 18.992256 32.899846 -0.216123 C 21.727631 15.355301 35.524665 -0.074469 C 1.199188 13.587155 36.387416 0.264942 C 1.654355 13.215144 35.128853 -0.240700 C 2.577817 12.228220 34.984994 0.026778 C 3.013289 11.827761 33.624364 0.585280 C 3.159905 11.683334 36.071569 -0.143333 C 2.803212 12.131935 37.382773 -0.018507 C 1.796594 13.033515 37.501718 -0.227601 C 3.444384 11.543282 38.545698 0.656388 C 15.138659 2.564688 39.407645 0.642575 C 6.643679 8.219255 36.796489 0.625525 C 18.027215 21.425645 40.071485 0.659106 C 19.263605 20.686000 39.728313 -0.027983 C 19.171696 19.578720 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-0.212469 C 18.287623 14.392449 18.906170 0.649569 C 19.530577 18.681517 11.864728 0.275933 C 18.795309 19.799738 11.544863 -0.218591 C 17.736171 19.694700 10.649966 -0.008722 C 17.447316 18.445181 10.085380 -0.131302 C 18.239480 17.375102 10.384349 0.003663 C 19.289864 17.491082 11.258753 -0.233147 C 17.930930 16.051181 9.824988 0.653473 C 4.111816 1.700309 13.007561 0.648099 C 3.805454 0.886261 14.268133 0.008074 C 2.881991 21.795468 14.169682 -0.258276 C 2.599700 20.970479 15.274742 0.269823 C 1.085397 19.567779 14.119452 -0.071449 C 3.223366 21.276841 16.494326 -0.241322 C 4.133699 0.407024 16.561032 0.008670 C 4.429119 1.140104 15.486914 -0.149640 C 4.833955 0.617101 17.890319 0.619334 C 8.595642 1.695932 11.236652 0.612041 C 15.893623 10.867098 12.916745 0.600976 C 15.747007 10.007096 14.149188 0.010096 C 16.517288 10.217173 15.296040 -0.154537 C 16.305023 9.519105 16.386232 0.015241 C 17.092811 9.827655 17.628319 0.630052 C 9.810149 1.120410 20.132988 0.628773 C 15.420950 8.484039 16.421192 -0.283362 C 14.696623 8.157982 15.278760 0.267965 C 14.816979 8.967653 14.143161 -0.246539 C 13.449292 6.416096 16.261661 -0.063072 C 12.197584 5.619554 15.880717 0.078527 C 12.530206 4.711410 14.755163 -0.069811 C 11.390101 3.271508 13.252281 0.272043 C 12.521453 2.811965 12.594871 -0.241499 C 12.394531 2.052625 11.498652 0.005353 C 11.155953 1.663108 10.993941 -0.136907 C 9.978648 2.102956 11.680685 -0.013060 C 10.114323 2.890744 12.807846 -0.216123 C 11.096869 6.527699 15.432665 -0.074469 C 9.742312 8.295845 16.295416 0.264942 C 9.287145 8.667856 15.036853 -0.240700 C 8.363683 9.654780 14.892994 0.026778 C 7.928211 10.055238 13.532364 0.585280 C 7.781595 10.199666 15.979569 -0.143333 C 8.138288 9.751065 17.290773 -0.018507 C 9.144906 8.849485 17.409718 -0.227601 C 7.497116 10.339717 18.453698 0.656388 C 17.685841 19.318312 19.315645 0.642575 C 4.297821 13.663745 16.704489 0.625525 C 14.797285 0.457355 19.979485 0.659106 C 13.560895 1.197000 19.636313 -0.027983 C 13.652804 2.304280 18.763517 -0.234211 C 12.541147 3.013289 18.429990 0.274686 C 11.674580 4.809883 17.101105 -0.076132 C 11.274122 2.667538 18.900946 -0.241188 C 11.147200 1.562446 19.731550 0.009009 C 12.236974 0.833742 20.066684 -0.137898 C 2.682856 9.341853 29.364860 0.639231 C 5.969682 11.928423 29.849881 0.640037 C 15.832350 19.292053 28.542695 0.663930 C 15.276522 18.653069 27.338381 -0.006216 C 15.539118 19.165131 26.079014 -0.143532 C 14.974537 18.685894 24.959086 0.010998 C 14.110158 17.558919 25.018960 -0.287443 C 13.814738 16.994338 26.278327 0.265154 C 14.416520 17.611438 27.432009 -0.248158 C 12.215091 15.606956 25.370972 -0.081243 C 11.247862 14.517182 25.796922 0.079880 C 10.269692 14.256774 24.628774 -0.070342 C 10.464451 14.930771 27.012488 -0.064969 C 8.788213 15.563190 23.287030 0.279794 C 8.263021 14.482169 22.622386 -0.265805 C 7.361441 14.718506 21.548670 -0.003802 C 7.050703 15.959272 21.124729 -0.153562 C 7.641544 17.031539 21.752403 -0.002241 C 8.508110 16.825839 22.824512 -0.212469 C 7.346123 18.432051 21.277830 0.649569 C 8.589078 14.142983 28.319272 0.275933 C 7.853809 13.024762 28.639137 -0.218591 C 6.794671 13.129800 29.534034 -0.008722 C 6.505816 14.379319 30.098620 -0.131302 C 7.297981 15.449398 29.799651 0.003663 C 8.348365 15.333418 28.925247 -0.233147 C 6.989430 16.773319 30.359012 0.653473 C 15.053316 9.241191 27.176439 0.648099 C 14.746954 10.055238 25.915867 0.008074 C 13.823491 11.029032 26.014318 -0.258276 C 13.541200 11.854021 24.909258 0.269823 C 12.026897 13.256721 26.064548 -0.071449 C 14.164866 11.547659 23.689674 -0.241322 C 15.075199 10.534476 23.622968 0.008670 C 15.370619 9.801396 24.697086 -0.149640 C 15.775455 10.324399 22.293681 0.619334 C 19.537142 9.245567 28.947348 0.612041 C 4.952123 0.074402 27.267255 0.600976 C 4.805507 0.934404 26.034812 0.010096 C 5.575788 0.724327 24.887960 -0.154537 C 5.363523 1.422395 23.797768 0.015241 C 6.151311 1.113845 22.555681 0.630052 C 20.751649 9.821090 20.051012 0.628773 C 4.479450 2.457461 23.762808 -0.283362 C 3.755123 2.783518 24.905240 0.267965 C 3.875479 1.973847 26.040839 -0.246539 C 2.507792 4.525404 23.922339 -0.063072 C 1.256084 5.321946 24.303283 0.078527 C 1.588706 6.230090 25.428837 -0.069811 C 0.448601 7.669991 26.931719 0.272043 C 1.579953 8.129535 27.589129 -0.241499 C 1.453031 8.888875 28.685348 0.005353 C 0.214453 9.278392 29.190059 -0.136907 C 20.920148 8.838544 28.503315 -0.013060 C 21.055823 8.050756 27.376154 -0.216123 C 0.155369 4.413801 24.751335 -0.074469 C 20.683812 2.645655 23.888584 0.264942 C 20.228645 2.273644 25.147147 -0.240700 C 19.305183 1.286720 25.291006 0.026778 C 18.869711 0.886261 26.651636 0.585281 C 18.723095 0.741834 24.204431 -0.143333 C 19.079788 1.190435 22.893227 -0.018507 C 20.086406 2.092015 22.774282 -0.227601 C 18.438616 0.601782 21.730302 0.656388 C 6.744341 13.506188 20.868355 0.642575 C 15.239321 19.160755 23.479511 0.625525 C 3.855785 10.484145 20.204515 0.659106 C 2.619395 9.744500 20.547687 -0.027983 C 2.711304 8.637220 21.420483 -0.234211 C 1.599647 7.928211 21.754010 0.274686 C 0.733081 6.131617 23.082895 -0.076132 C 0.332622 8.273962 21.283054 -0.241188 C 0.205700 9.379054 20.452450 0.009009 C 1.295474 10.107758 20.117316 -0.137898 C 8.258644 12.541147 9.272860 0.639231 C 4.971818 9.954577 9.757881 0.640037 C 16.992150 2.590947 8.450695 0.663930 C 17.547978 3.229931 7.246381 -0.006216 C 17.285382 2.717869 5.987014 -0.143532 C 17.849963 3.197106 4.867086 0.010998 C 18.714342 4.324081 4.926960 -0.287443 C 19.009762 4.888662 6.186327 0.265154 C 18.407980 4.271562 7.340009 -0.248158 C 20.609409 6.276044 5.278972 -0.081243 C 21.576638 7.365818 5.704922 0.079880 C 0.671808 7.626225 4.536774 -0.070342 C 0.477049 6.952229 6.920488 -0.064969 C 2.153287 6.319810 3.195030 0.279794 C 2.678479 7.400831 2.530386 -0.265805 C 3.580059 7.164494 1.456670 -0.003802 C 3.890797 5.923728 1.032729 -0.153562 C 3.299956 4.851461 1.660403 -0.002241 C 2.433390 5.057161 2.732512 -0.212469 C 3.595377 3.450949 1.185830 0.649569 C 2.352422 7.740017 8.227272 0.275933 C 3.087691 8.858238 8.547137 -0.218591 C 4.146829 8.753200 9.442034 -0.008722 C 4.435684 7.503681 10.006620 -0.131302 C 3.643520 6.433602 9.707651 0.003663 C 2.593135 6.549582 8.833247 -0.233147 C 3.952070 5.109680 10.267012 0.653473 C 17.771184 12.641809 7.084439 0.648099 C 18.077546 11.827761 5.823867 0.008074 C 19.001009 10.853968 5.922318 -0.258276 C 19.283300 10.028979 4.817258 0.269823 C 20.797603 8.626279 5.972548 -0.071449 C 18.659634 10.335341 3.597674 -0.241322 C 17.749301 11.348524 3.530968 0.008670 C 17.453881 12.081604 4.605086 -0.149640 C 17.049045 11.558601 2.201681 0.619334 C 13.287358 12.637433 8.855348 0.612041 C 5.989377 21.808598 7.175255 0.600976 C 6.135993 20.948596 5.942812 0.010096 C 5.365712 21.158673 4.795960 -0.154537 C 5.577977 20.460605 3.705768 0.015241 C 4.790189 20.769155 2.463681 0.630052 C 12.072851 12.061910 40.143012 0.628773 C 6.462050 19.425539 3.670808 -0.283362 C 7.186377 19.099482 4.813240 0.267965 C 7.066021 19.909153 5.948839 -0.246539 C 8.433708 17.357596 3.830339 -0.063072 C 9.685416 16.561054 4.211283 0.078527 C 9.352794 15.652910 5.336837 -0.069811 C 10.492898 14.213008 6.839719 0.272043 C 9.361547 13.753465 7.497129 -0.241499 C 9.488469 12.994125 8.593348 0.005353 C 10.727047 12.604608 9.098059 -0.136907 C 11.904352 13.044456 8.411315 -0.013060 C 11.768677 13.832244 7.284154 -0.216123 C 10.786131 17.469199 4.659335 -0.074469 C 12.140688 19.237345 3.796584 0.264942 C 12.595855 19.609356 5.055147 -0.240700 C 13.519317 20.596280 5.199006 0.026778 C 13.954789 20.996738 6.559636 0.585280 C 14.101405 21.141166 4.112431 -0.143333 C 13.744712 20.692565 2.801227 -0.018507 C 12.738094 19.790985 2.682282 -0.227601 C 14.385884 21.281217 1.638302 0.656388 C 4.197159 8.376812 0.776355 0.642575 C 17.585179 2.722245 3.387511 0.625525 C 7.085715 11.398855 0.112515 0.659106 C 8.322105 12.138500 0.455687 -0.027983 C 8.230196 13.245780 1.328483 -0.234211 C 9.341853 13.954789 1.662010 0.274686 C 10.208419 15.751383 2.990895 -0.076132 C 10.608878 13.609038 1.191054 -0.241188 C 10.735800 12.503946 0.360450 0.009009 C 9.646026 11.775242 0.025316 -0.137898 O 19.309122 20.964570 29.835414 -0.532773 O 18.099210 19.893616 31.347940 -0.611816 O 15.604767 21.820852 30.997536 -0.598131 O 16.817961 1.136603 29.559350 -0.526069 O 5.219095 9.190860 31.826934 -0.555009 O 6.427037 7.960598 30.576006 -0.614928 O 8.848829 5.020836 33.795548 -0.182866 O 12.293213 2.965365 32.915116 -0.218371 O 12.254042 4.560198 35.919674 -0.200451 O 14.118693 6.774320 30.221181 -0.559568 O 15.874147 5.921321 29.112102 -0.572212 O 13.768127 8.368716 38.483815 -0.558714 O 15.396879 7.672399 39.793010 -0.548951 O 16.441354 8.662823 30.212340 -0.986042 O 7.547009 20.419027 32.102596 -0.605419 O 5.959179 19.340195 33.159033 -0.545623 O 3.305427 19.797550 32.056384 -0.609632 O 2.474092 20.821675 30.277840 -0.470500 O 17.670523 11.271933 32.025442 -0.579239 O 16.051181 10.182160 33.032855 -0.569697 O 1.212537 21.766582 0.802876 -0.530722 O 2.159852 20.104787 39.816718 -0.595836 O 14.839300 11.194467 37.561994 -0.565201 O 15.957521 12.658003 38.797652 -0.595603 O 3.936971 0.472235 39.877396 -1.038326 O 6.506472 0.084468 38.970443 -0.599941 O 5.167670 20.441567 38.040987 -0.511943 O 19.041055 14.696623 35.259451 -0.184245 O 9.194580 1.960498 35.384423 -0.182901 O 21.436149 17.865500 34.495955 -0.189224 O 2.595324 12.425167 32.597663 -0.595656 O 3.745932 10.845871 33.504616 -0.546391 O 3.150714 11.986413 39.682504 -0.608564 O 4.251867 10.650456 38.374113 -0.561804 O 14.820043 1.456751 38.917802 -0.615240 O 15.900844 2.787675 0.159129 -0.506966 O 17.007686 21.044881 39.556728 -0.602688 O 18.172300 0.525411 0.645355 -0.526283 O 5.855891 9.186483 36.816983 -0.600160 O 7.129481 7.834114 37.718712 -0.529330 O 20.021413 17.850620 37.655221 -0.208384 O 0.242245 14.550226 36.617268 -0.208921 O 13.515378 0.918430 9.743414 -0.532773 O 14.725290 1.989384 11.255940 -0.611816 O 17.219733 0.062148 10.905536 -0.598131 O 16.006539 20.746397 9.467350 -0.526069 O 5.722404 12.692140 11.734934 -0.555009 O 4.514463 13.922402 10.484006 -0.614928 O 2.092671 16.862164 13.703548 -0.182866 O 20.531287 18.917635 12.823116 -0.218371 O 20.570458 17.322802 15.827674 -0.200451 O 18.705807 15.108680 10.129181 -0.559568 O 16.950353 15.961679 9.020102 -0.572212 O 19.056373 13.514284 18.391815 -0.558714 O 17.427621 14.210601 19.701010 -0.548951 O 16.383146 13.220177 10.120340 -0.986042 O 3.394491 1.463973 12.010596 -0.605419 O 4.982321 2.542805 13.067033 -0.545623 O 7.636073 2.085450 11.964384 -0.609632 O 8.467408 1.061326 10.185840 -0.470500 O 15.153977 10.611067 11.933442 -0.579238 O 16.773319 11.700840 12.940855 -0.569697 O 9.728963 0.116418 20.894876 -0.530722 O 8.781648 1.778213 19.724718 -0.595836 O 17.985200 10.688533 17.469994 -0.565201 O 16.866979 9.224997 18.705652 -0.595603 O 7.004529 21.410765 19.785396 -1.038326 O 4.435028 21.798532 18.878443 -0.599941 O 5.773830 1.441433 17.948987 -0.511943 O 13.783445 7.186377 15.167451 -0.184245 O 1.746920 19.922502 15.292423 -0.182901 O 11.388351 4.017500 14.403955 -0.189224 O 8.346176 9.457833 12.505663 -0.595656 O 7.195568 11.037129 13.412616 -0.546391 O 7.790786 9.896587 19.590504 -0.608564 O 6.689633 11.232544 18.282113 -0.561804 O 18.004457 20.426249 18.825802 -0.615240 O 16.923656 19.095325 20.251129 -0.506966 O 15.816814 0.838119 19.464728 -0.602688 O 14.652200 21.357589 20.737355 -0.526283 O 5.085609 12.696517 16.724983 -0.600160 O 3.812019 14.048886 17.626712 -0.529330 O 12.803087 4.032380 17.563221 -0.208384 O 10.699255 7.332774 16.525268 -0.208921 O 2.573878 10.023070 30.440586 -0.532773 O 3.783790 8.952116 28.928060 -0.611816 O 6.278233 10.879352 29.278464 -0.598131 O 5.065039 12.078103 30.716650 -0.526069 O 16.663904 20.132360 28.449066 -0.555009 O 15.455963 18.902098 29.699994 -0.614928 O 13.034171 15.962336 26.480452 -0.182866 O 9.589787 13.906865 27.360884 -0.218371 O 9.628958 15.501698 24.356326 -0.200451 O 7.764307 17.715820 30.054819 -0.559568 O 6.008853 16.862821 31.163898 -0.572212 O 8.114873 19.310216 21.792185 -0.558714 O 6.486121 18.613899 20.482990 -0.548951 O 5.441646 19.604323 30.063660 -0.986042 O 14.335991 9.477527 28.173404 -0.605419 O 15.923821 8.398695 27.116967 -0.545623 O 18.577573 8.856050 28.219616 -0.609632 O 19.408908 9.880175 29.998160 -0.470500 O 4.212478 0.330433 28.250558 -0.579239 O 5.831819 21.123660 27.243145 -0.569697 O 20.670463 10.825082 19.289124 -0.530722 O 19.723148 9.163287 20.459282 -0.595836 O 7.043700 0.252967 22.714006 -0.565201 O 5.925479 1.716503 21.478348 -0.595603 O 17.946029 11.413735 20.398604 -1.038326 O 15.376528 11.025968 21.305557 -0.599941 O 16.715330 9.500067 22.235013 -0.511943 O 2.841945 3.755123 25.016549 -0.184245 O 12.688420 12.901998 24.891577 -0.182901 O 0.446851 6.924000 25.780045 -0.189224 O 19.287676 1.483667 27.678337 -0.595656 O 18.137068 21.787371 26.771384 -0.546391 O 18.732286 1.044913 20.593496 -0.608564 O 17.631133 21.591956 21.901887 -0.561804 O 7.062957 12.398251 21.358198 -0.615240 O 5.982156 13.729175 19.932871 -0.506966 O 4.875314 10.103381 20.719272 -0.602688 O 3.710700 11.466911 19.446645 -0.526283 O 16.027109 20.127983 23.459017 -0.600160 O 14.753519 18.775614 22.557288 -0.529330 O 1.861587 6.909120 22.620779 -0.208384 O 21.640755 3.608726 23.658732 -0.208921 O 8.367622 11.859930 10.348586 -0.532773 O 7.157710 12.930884 8.836060 -0.611816 O 4.663267 11.003648 9.186464 -0.598131 O 5.876461 9.804897 10.624650 -0.526069 O 16.160595 1.750640 8.357066 -0.555009 O 17.368537 2.980902 9.607994 -0.614928 O 19.790329 5.920664 6.388452 -0.182866 O 1.351713 7.976135 7.268884 -0.218371 O 1.312542 6.381302 4.264326 -0.200451 O 3.177193 4.167180 9.962819 -0.559568 O 4.932647 5.020179 11.071898 -0.572212 O 2.826627 2.572784 1.700185 -0.558714 O 4.455379 3.269101 0.390990 -0.548951 O 5.499854 2.278677 9.971660 -0.986042 O 18.488509 12.405473 8.081404 -0.605419 O 16.900679 13.484305 7.024967 -0.545623 O 14.246927 13.026950 8.127616 -0.609632 O 13.415592 12.002825 9.906160 -0.470500 O 6.729023 21.552567 8.158558 -0.579239 O 5.109680 0.759340 7.151145 -0.569697 O 12.154037 11.057918 39.381124 -0.530722 O 13.101352 12.719713 0.367282 -0.595836 O 3.897800 21.630033 2.622006 -0.565201 O 5.016021 20.166497 1.386348 -0.595603 O 14.878471 10.469265 0.306604 -1.038326 O 17.447972 10.857032 1.213557 -0.599941 O 16.109170 12.382933 2.143013 -0.511943 O 8.099555 18.127877 4.924549 -0.184245 O 20.136080 8.981002 4.799577 -0.182901 O 10.494649 14.959000 5.688045 -0.189224 O 13.536824 20.399333 7.586337 -0.595656 O 14.687432 0.095629 6.679384 -0.546391 O 14.092214 20.838087 0.501496 -0.608564 O 15.193367 0.291044 1.809887 -0.561804 O 3.878543 9.484749 1.266198 -0.615240 O 4.959344 8.153825 40.024871 -0.506966 O 6.066186 11.779619 0.627272 -0.602688 O 7.230800 10.416089 39.538645 -0.526283 O 16.797391 1.755017 3.367017 -0.600160 O 18.070981 3.107386 2.465288 -0.529330 O 9.079913 14.973880 2.528779 -0.208384 O 11.183745 18.274274 3.566732 -0.208921 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 17.903576 21.657824 28.700618 0.964797 95.073894 0.17260651E+04 0.53864856E+05 17.197588 13.774507 0.155520 1.923208 0.999079 44.711204 121.140229 0.476137 0.412217 -1.134574 0.016056 0.001960 -0.037883 0.041191 -0.027166 0.034980 0.039909 -0.002631 -0.209061 -0.096623 0.034301 0.062322 21.249922 19.610592 -0.248995 -1.779519 18.988995 -3.774911 25.150178 0.000000 2 Zn 5.743850 9.432229 38.771532 0.943676 93.315537 0.17445849E+04 0.54557206E+05 16.967289 13.812699 0.182176 1.930050 0.998988 44.930292 121.635438 0.477584 0.410106 -1.136677 0.004919 -0.024669 -0.038326 0.045844 0.020345 0.036551 -0.045700 0.006716 -0.196722 -0.096950 0.043464 0.053486 20.694372 19.204661 0.706473 -2.311433 18.777399 2.428020 24.101057 -0.000000 3 Zn 17.061519 7.510902 28.540686 1.063674 73.560211 0.14286090E+04 0.42615215E+05 14.790878 12.704916 0.259203 1.976456 0.999158 42.403106 113.119649 0.484611 0.423703 -1.124372 0.066200 -0.062358 -0.052898 0.105210 -0.067426 -0.022233 0.053851 -0.099316 0.222113 -0.120870 0.000767 0.120103 17.231344 20.404043 4.830136 -0.887181 17.957677 -2.472243 13.332312 -0.000000 4 Zn 4.233266 11.327735 1.019066 1.072853 64.565065 0.11711189E+04 0.33188269E+05 13.363520 11.340084 0.345129 2.018188 0.999333 40.866294 105.710774 0.524880 0.411778 -1.134225 -0.040438 0.083343 0.135672 0.164281 0.000639 -0.052824 0.082044 -0.043841 0.222307 -0.093761 -0.039881 0.133642 15.613885 16.658922 3.378529 0.938917 16.237700 -2.758401 13.945032 0.000000 5 Zn 16.203049 19.996904 31.097996 1.060045 67.081657 0.12295123E+04 0.35294287E+05 13.747415 11.655005 0.266703 1.990185 0.999083 41.407181 108.048772 0.515005 0.414308 -1.131694 -0.046851 -0.046415 0.137790 0.152759 -0.004884 -0.071237 -0.062115 0.014073 0.287680 -0.098780 -0.043265 0.142045 16.062334 17.200776 -2.189072 3.497980 16.306993 1.875980 14.679234 0.000000 6 Zn 4.174182 20.299327 39.763675 1.051197 76.866496 0.14769831E+04 0.44507696E+05 15.289738 12.958653 0.045247 1.913657 0.997687 42.924404 115.781287 0.476728 0.426359 -1.120569 -0.014758 -0.034874 -0.029177 0.047805 -0.011284 0.052610 0.006194 -0.127096 -0.172709 -0.100733 0.007387 0.093346 18.057816 20.389540 1.348033 -2.185690 12.851903 -0.921975 20.932007 -0.000001 7 Zn 13.782132 10.212577 38.859937 0.986357 85.206264 0.15825483E+04 0.48519064E+05 16.152709 13.274246 -0.024155 1.879691 0.998021 44.448702 120.932417 0.478472 0.417536 -1.126441 -0.043027 -0.015197 -0.019884 0.049776 0.032986 0.048916 0.019599 0.047116 0.258092 -0.083731 -0.026784 0.110515 19.692733 19.372948 -1.811508 -3.680447 24.715399 1.632696 14.989852 0.000000 8 Zn 4.381852 21.220602 29.912166 0.925393 91.089302 0.18196065E+04 0.57976710E+05 17.286118 14.489356 -0.075026 1.836117 0.999442 47.107161 132.204008 0.444302 0.432665 -1.112445 -0.045120 -0.017021 -0.024951 0.054296 -0.025862 0.013701 0.134434 -0.190781 0.001402 -0.121585 -0.069366 0.190951 20.619323 18.022873 -0.070755 -2.966894 18.344763 -9.846426 25.490335 -0.000000 9 Zn 14.346495 8.657571 29.915381 1.038541 72.711326 0.14553118E+04 0.43729956E+05 14.777378 12.912226 0.014505 1.899515 0.998482 43.162698 116.580878 0.474467 0.429613 -1.117493 -0.098482 0.035223 0.076426 0.129539 -0.105809 -0.057961 0.021315 0.156495 -0.040584 -0.125346 -0.034721 0.160067 16.914389 13.829836 1.255755 0.028278 19.371183 -5.847442 17.542147 0.000001 10 Zn 16.394087 9.256290 0.462518 1.020862 76.396066 0.15070519E+04 0.45652961E+05 15.239651 13.104434 0.246322 1.957976 0.999894 43.739181 118.371992 0.473179 0.427307 -1.119708 0.083522 -0.064104 0.011528 0.105916 -0.078125 -0.072777 -0.056788 0.035378 -0.122173 -0.141381 0.036190 0.105191 17.361670 15.968849 2.977198 6.197527 20.372440 5.686186 15.743720 0.000001 11 Zn 14.920924 0.225176 8.608618 0.964797 95.073892 0.17260649E+04 0.53864851E+05 17.197588 13.774507 0.155520 1.923208 0.999079 44.711205 121.140232 0.476137 0.412217 -1.134574 -0.016056 -0.001960 -0.037883 0.041191 -0.027166 -0.034980 -0.039909 -0.002631 -0.209061 -0.096623 0.034301 0.062322 21.249922 19.610589 -0.248994 1.779518 18.988999 3.774909 25.150177 0.000000 12 Zn 5.197650 12.450771 18.679532 0.943676 93.315538 0.17445849E+04 0.54557208E+05 16.967290 13.812699 0.182176 1.930050 0.998988 44.930293 121.635442 0.477584 0.410106 -1.136677 -0.004919 0.024669 -0.038326 0.045844 0.020345 -0.036551 0.045700 0.006716 -0.196722 -0.096950 0.043464 0.053486 20.694373 19.204661 0.706474 2.311433 18.777399 -2.428019 24.101058 -0.000000 13 Zn 15.762981 14.372098 8.448686 1.063674 73.560208 0.14286090E+04 0.42615215E+05 14.790878 12.704916 0.259203 1.976456 0.999158 42.403106 113.119649 0.484611 0.423703 -1.124372 -0.066200 0.062358 -0.052898 0.105210 -0.067426 0.022233 -0.053851 -0.099316 0.222113 -0.120870 0.000767 0.120103 17.231343 20.404041 4.830136 0.887181 17.957678 2.472243 13.332312 -0.000000 14 Zn 6.708234 10.555265 21.111066 1.072853 64.565046 0.11711184E+04 0.33188250E+05 13.363516 11.340081 0.345129 2.018189 0.999333 40.866292 105.710757 0.524880 0.411778 -1.134225 0.040438 -0.083343 0.135672 0.164281 0.000639 0.052824 -0.082044 -0.043841 0.222307 -0.093761 -0.039881 0.133642 15.613881 16.658917 3.378527 -0.938917 16.237695 2.758401 13.945030 0.000000 15 Zn 16.621451 1.886096 11.005996 1.060045 67.081656 0.12295122E+04 0.35294283E+05 13.747414 11.655005 0.266703 1.990185 0.999083 41.407180 108.048768 0.515005 0.414308 -1.131694 0.046851 0.046415 0.137790 0.152759 -0.004884 0.071237 0.062115 0.014073 0.287680 -0.098780 -0.043265 0.142045 16.062335 17.200775 -2.189072 -3.497980 16.306995 -1.875980 14.679233 0.000000 16 Zn 6.767318 1.583673 19.671675 1.051197 76.866490 0.14769829E+04 0.44507691E+05 15.289738 12.958652 0.045247 1.913656 0.997687 42.924403 115.781282 0.476728 0.426359 -1.120569 0.014758 0.034874 -0.029177 0.047805 -0.011284 -0.052610 -0.006194 -0.127096 -0.172709 -0.100733 0.007387 0.093346 18.057815 20.389538 1.348033 2.185689 12.851902 0.921975 20.932005 -0.000001 17 Zn 19.042368 11.670423 18.767937 0.986357 85.206263 0.15825483E+04 0.48519063E+05 16.152708 13.274245 -0.024155 1.879691 0.998021 44.448704 120.932417 0.478472 0.417536 -1.126441 0.043027 0.015197 -0.019884 0.049776 0.032986 -0.048916 -0.019599 0.047116 0.258092 -0.083731 -0.026784 0.110515 19.692731 19.372946 -1.811508 3.680446 24.715396 -1.632696 14.989851 0.000000 18 Zn 6.559648 0.662398 9.820166 0.925393 91.089299 0.18196066E+04 0.57976714E+05 17.286118 14.489357 -0.075026 1.836117 0.999442 47.107161 132.204008 0.444302 0.432665 -1.112445 0.045120 0.017021 -0.024951 0.054296 -0.025862 -0.013701 -0.134434 -0.190781 0.001402 -0.121585 -0.069366 0.190951 20.619323 18.022870 -0.070757 2.966890 18.344765 9.846427 25.490333 -0.000000 19 Zn 18.478005 13.225429 9.823381 1.038541 72.711321 0.14553117E+04 0.43729951E+05 14.777377 12.912225 0.014505 1.899515 0.998482 43.162699 116.580877 0.474467 0.429613 -1.117493 0.098482 -0.035223 0.076426 0.129539 -0.105809 0.057961 -0.021315 0.156495 -0.040584 -0.125346 -0.034721 0.160067 16.914387 13.829835 1.255755 -0.028279 19.371183 5.847441 17.542145 0.000001 20 Zn 16.430413 12.626710 20.554518 1.020863 76.396051 0.15070516E+04 0.45652949E+05 15.239652 13.104434 0.246320 1.957976 0.999894 43.739168 118.371962 0.473179 0.427307 -1.119708 -0.083522 0.064104 0.011528 0.105916 -0.078125 0.072777 0.056788 0.035378 -0.122172 -0.141381 0.036190 0.105191 17.361670 15.968849 2.977197 -6.197527 20.372440 -5.686186 15.743720 0.000001 21 Zn 3.979424 10.716324 31.575382 0.964797 95.073894 0.17260650E+04 0.53864852E+05 17.197588 13.774507 0.155520 1.923208 0.999079 44.711205 121.140232 0.476137 0.412217 -1.134574 -0.016056 0.001960 0.037883 0.041191 0.027166 0.034980 -0.039909 -0.002631 -0.209061 -0.096623 0.034301 0.062322 21.249922 19.610590 0.248993 -1.779519 18.988999 3.774910 25.150177 0.000000 22 Zn 16.139150 20.373729 21.504468 0.943676 93.315538 0.17445849E+04 0.54557206E+05 16.967290 13.812699 0.182176 1.930050 0.998988 44.930292 121.635439 0.477584 0.410106 -1.136677 -0.004919 -0.024669 0.038326 0.045844 -0.020345 0.036551 0.045700 0.006716 -0.196722 -0.096950 0.043464 0.053486 20.694373 19.204662 -0.706474 -2.311433 18.777399 -2.428019 24.101058 -0.000000 23 Zn 4.821481 18.452402 31.735314 1.063674 73.560212 0.14286091E+04 0.42615218E+05 14.790879 12.704916 0.259203 1.976456 0.999158 42.403106 113.119651 0.484611 0.423703 -1.124372 -0.066200 -0.062358 0.052898 0.105210 0.067426 -0.022233 -0.053851 -0.099316 0.222113 -0.120870 0.000767 0.120103 17.231344 20.404043 -4.830136 -0.887181 17.957678 2.472243 13.332313 -0.000000 24 Zn 17.649734 0.386235 19.072934 1.072853 64.565040 0.11711184E+04 0.33188248E+05 13.363516 11.340081 0.345130 2.018189 0.999333 40.866292 105.710756 0.524880 0.411778 -1.134225 0.040438 0.083343 -0.135672 0.164281 -0.000639 -0.052824 -0.082044 -0.043841 0.222307 -0.093761 -0.039881 0.133641 15.613879 16.658917 -3.378528 0.938917 16.237694 2.758400 13.945027 0.000000 25 Zn 5.679951 9.055404 29.178004 1.060045 67.081652 0.12295121E+04 0.35294280E+05 13.747414 11.655004 0.266703 1.990185 0.999083 41.407179 108.048764 0.515005 0.414308 -1.131694 0.046851 -0.046415 -0.137790 0.152759 0.004884 -0.071237 0.062115 0.014073 0.287680 -0.098780 -0.043265 0.142045 16.062334 17.200774 2.189072 3.497980 16.306993 -1.875980 14.679233 0.000000 26 Zn 17.708818 9.357827 20.512325 1.051197 76.866492 0.14769830E+04 0.44507694E+05 15.289739 12.958653 0.045246 1.913656 0.997687 42.924401 115.781281 0.476728 0.426359 -1.120569 0.014758 -0.034874 0.029177 0.047805 0.011284 0.052610 -0.006194 -0.127096 -0.172709 -0.100733 0.007387 0.093346 18.057817 20.389539 -1.348033 -2.185690 12.851903 0.921975 20.932007 -0.000001 27 Zn 8.100868 21.154077 21.416063 0.986357 85.206261 0.15825482E+04 0.48519062E+05 16.152709 13.274245 -0.024155 1.879691 0.998021 44.448701 120.932414 0.478472 0.417536 -1.126441 0.043027 -0.015197 0.019884 0.049776 -0.032986 0.048916 -0.019599 0.047116 0.258092 -0.083731 -0.026784 0.110515 19.692732 19.372947 1.811508 -3.680446 24.715397 -1.632695 14.989852 0.000000 28 Zn 17.501148 10.279102 30.363834 0.925393 91.089294 0.18196065E+04 0.57976712E+05 17.286117 14.489356 -0.075026 1.836117 0.999442 47.107162 132.204010 0.444302 0.432665 -1.112445 0.045120 -0.017021 0.024951 0.054296 0.025862 0.013701 -0.134434 -0.190781 0.001402 -0.121585 -0.069366 0.190951 20.619321 18.022871 0.070758 -2.966889 18.344762 9.846425 25.490330 0.000000 29 Zn 7.536505 19.599071 30.360619 1.038541 72.711320 0.14553117E+04 0.43729951E+05 14.777377 12.912225 0.014505 1.899515 0.998482 43.162697 116.580873 0.474467 0.429613 -1.117493 0.098482 0.035223 -0.076426 0.129539 0.105809 -0.057961 -0.021315 0.156494 -0.040584 -0.125346 -0.034721 0.160067 16.914388 13.829835 -1.255755 0.028278 19.371182 5.847441 17.542146 0.000001 30 Zn 5.488913 20.197790 19.629482 1.020863 76.396056 0.15070518E+04 0.45652954E+05 15.239650 13.104433 0.246322 1.957976 0.999894 43.739180 118.371986 0.473179 0.427307 -1.119708 -0.083522 -0.064104 -0.011528 0.105916 0.078125 -0.072777 0.056788 0.035378 -0.122173 -0.141381 0.036190 0.105191 17.361667 15.968847 -2.977197 6.197526 20.372437 -5.686185 15.743718 0.000001 31 Zn 6.962076 11.166676 11.483382 0.964797 95.073896 0.17260651E+04 0.53864856E+05 17.197589 13.774507 0.155520 1.923208 0.999079 44.711204 121.140229 0.476137 0.412217 -1.134574 0.016056 -0.001960 0.037883 0.041191 0.027166 -0.034980 0.039909 -0.002631 -0.209061 -0.096623 0.034301 0.062322 21.249923 19.610592 0.248996 1.779518 18.988996 -3.774911 25.150180 0.000000 32 Zn 16.685350 1.509271 1.412468 0.943676 93.315534 0.17445848E+04 0.54557205E+05 16.967289 13.812699 0.182176 1.930050 0.998988 44.930292 121.635438 0.477584 0.410106 -1.136677 0.004919 0.024669 0.038326 0.045844 -0.020345 -0.036551 -0.045700 0.006716 -0.196722 -0.096950 0.043464 0.053486 20.694372 19.204660 -0.706474 2.311433 18.777398 2.428019 24.101057 -0.000000 33 Zn 6.120019 3.430598 11.643314 1.063674 73.560202 0.14286091E+04 0.42615216E+05 14.790877 12.704916 0.259203 1.976456 0.999158 42.403106 113.119650 0.484611 0.423703 -1.124372 0.066200 0.062358 0.052898 0.105210 0.067426 0.022233 0.053851 -0.099316 0.222113 -0.120870 0.000767 0.120103 17.231341 20.404038 -4.830134 0.887180 17.957674 -2.472241 13.332311 -0.000000 34 Zn 15.174766 21.496765 39.164934 1.072853 64.565069 0.11711189E+04 0.33188268E+05 13.363521 11.340084 0.345129 2.018188 0.999333 40.866294 105.710774 0.524880 0.411778 -1.134225 -0.040438 -0.083343 -0.135672 0.164281 -0.000639 0.052824 0.082044 -0.043840 0.222307 -0.093761 -0.039881 0.133642 15.613886 16.658923 -3.378529 -0.938918 16.237701 -2.758402 13.945034 0.000000 35 Zn 5.261549 12.827596 9.086004 1.060045 67.081654 0.12295121E+04 0.35294282E+05 13.747414 11.655005 0.266703 1.990185 0.999083 41.407180 108.048767 0.515005 0.414308 -1.131694 -0.046851 0.046415 -0.137790 0.152759 0.004884 0.071237 -0.062115 0.014073 0.287680 -0.098780 -0.043265 0.142045 16.062334 17.200775 2.189072 -3.497980 16.306993 1.875980 14.679233 0.000000 36 Zn 15.115682 12.525173 0.420325 1.051197 76.866496 0.14769831E+04 0.44507696E+05 15.289738 12.958653 0.045247 1.913656 0.997687 42.924404 115.781287 0.476728 0.426359 -1.120569 -0.014758 0.034874 0.029177 0.047805 0.011284 -0.052610 0.006194 -0.127096 -0.172709 -0.100733 0.007387 0.093346 18.057816 20.389540 -1.348033 2.185690 12.851903 -0.921975 20.932007 -0.000001 37 Zn 2.840632 0.728923 1.324063 0.986357 85.206263 0.15825482E+04 0.48519064E+05 16.152710 13.274246 -0.024155 1.879691 0.998021 44.448700 120.932415 0.478472 0.417536 -1.126441 -0.043027 0.015197 0.019884 0.049776 -0.032986 -0.048916 0.019599 0.047116 0.258092 -0.083731 -0.026784 0.110515 19.692734 19.372948 1.811508 3.680447 24.715400 1.632696 14.989852 0.000000 38 Zn 15.323352 11.603898 10.271834 0.925393 91.089296 0.18196066E+04 0.57976715E+05 17.286118 14.489357 -0.075026 1.836117 0.999442 47.107162 132.204012 0.444302 0.432665 -1.112445 -0.045120 0.017021 0.024951 0.054296 0.025862 -0.013701 0.134434 -0.190781 0.001402 -0.121585 -0.069366 0.190951 20.619321 18.022871 0.070758 2.966889 18.344763 -9.846425 25.490330 0.000000 39 Zn 3.404995 2.283929 10.268619 1.038541 72.711312 0.14553116E+04 0.43729948E+05 14.777376 12.912225 0.014505 1.899515 0.998482 43.162697 116.580871 0.474467 0.429613 -1.117493 -0.098482 -0.035223 -0.076426 0.129539 0.105809 0.057961 0.021315 0.156494 -0.040584 -0.125346 -0.034721 0.160067 16.914385 13.829834 -1.255753 -0.028279 19.371179 -5.847439 17.542143 0.000001 40 Zn 5.452587 1.685210 39.721482 1.020862 76.396071 0.15070521E+04 0.45652965E+05 15.239650 13.104433 0.246323 1.957976 0.999894 43.739189 118.372008 0.473179 0.427306 -1.119708 0.083522 0.064104 -0.011528 0.105916 0.078125 0.072777 -0.056788 0.035378 -0.122173 -0.141381 0.036190 0.105191 17.361669 15.968848 -2.977198 -6.197526 20.372439 5.686186 15.743719 0.000001 41 H 5.746476 8.932641 34.268915 0.128681 1.121757 0.80133138E+01 0.78901926E+02 1.788592 1.656783 -1.350390 2.247243 0.993883 3.616386 10.223890 0.484262 1.284548 -0.706461 -0.026925 0.028209 0.004658 0.039274 -0.007690 0.000144 0.000934 -0.003548 -0.010805 -0.006274 -0.003450 0.009724 1.871146 1.872146 -0.626067 0.024725 2.054750 0.009303 1.686542 0.000000 42 H 8.136099 6.258538 36.032993 0.131400 1.162959 0.87427473E+01 0.87260980E+02 1.779113 1.689477 -1.376896 2.229760 0.994952 3.556880 9.856507 0.501240 1.224300 -0.720885 0.011500 -0.011250 0.032674 0.036420 -0.007011 0.008972 -0.006636 -0.003511 0.009585 -0.010269 -0.005130 0.015398 1.831836 1.726504 -0.401539 0.168115 1.793766 -0.145198 1.975238 0.000000 43 H 7.674368 6.337317 32.002538 0.128141 1.280751 0.98023739E+01 0.10006944E+03 1.873889 1.775439 -1.157519 2.337481 0.996312 3.453294 9.488970 0.497536 1.205900 -0.728003 0.006504 -0.011706 -0.033820 0.036375 -0.007795 -0.003621 0.007679 -0.003402 0.018319 -0.011332 -0.002543 0.013875 1.908783 1.658464 -0.260681 -0.050252 1.771429 0.170337 2.296455 0.000000 44 H 10.162465 5.442302 35.213239 0.111394 1.258333 0.10119702E+02 0.10480436E+03 1.908896 1.844237 -1.454644 2.213392 0.995420 3.576181 10.106808 0.469242 1.260368 -0.715409 0.015824 0.026302 0.009272 0.032065 0.007328 -0.001008 -0.002578 -0.019957 0.019359 -0.015608 0.004728 0.010880 1.973303 2.166060 0.130343 0.229566 2.130175 0.192688 1.623674 0.000000 45 H 9.114269 4.348152 35.635171 0.100283 1.236445 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20.136080 8.981002 4.799577 -0.182901 31.738003 0.31654422E+03 0.66351334E+04 8.080954 5.401855 0.471851 2.285081 0.999476 21.938636 53.045694 0.845295 0.345687 -1.155104 -0.002881 0.063458 0.170465 0.181916 -0.099115 0.086707 -0.064475 0.011717 0.009041 -0.103956 -0.063931 0.167887 11.590240 13.235051 -8.962335 3.551960 14.323288 -3.348760 7.212382 -0.000000 652 O 10.494649 14.959000 5.688045 -0.189224 30.702102 0.31628910E+03 0.66303897E+04 7.904914 5.405833 0.464259 2.282239 0.999432 22.004967 53.259390 0.843294 0.346475 -1.154108 -0.167142 0.018590 0.068287 0.181508 -0.081281 0.067891 -0.103185 0.002645 0.027184 -0.105389 -0.063908 0.169297 11.073304 6.940357 -3.182170 3.099768 12.103621 -8.282138 14.175934 -0.000000 653 O 13.536824 20.399333 7.586337 -0.595656 28.822866 0.44247856E+03 0.10119504E+05 7.280565 6.361502 0.712947 2.254556 0.998869 27.908153 71.278010 0.780873 0.342972 -1.153426 -0.000619 0.016830 -0.011333 0.020300 -0.053587 -0.032117 -0.046094 0.038783 0.116983 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0.47684240E+03 0.11104901E+05 8.357809 6.623185 0.444241 2.182128 0.998927 27.414776 70.523847 0.762388 0.344977 -1.152404 0.051752 0.008895 -0.035277 0.063260 -0.030557 -0.010252 -0.057141 0.018425 0.053545 -0.073035 0.011476 0.061560 9.978587 17.459997 2.145991 -0.832241 6.458125 0.791890 6.017640 -0.000000 660 O 7.230800 10.416089 39.538645 -0.526283 31.041591 0.42006303E+03 0.94647100E+04 7.732329 6.199533 0.544853 2.246011 0.998149 26.003635 65.510554 0.792280 0.343111 -1.155514 0.022147 0.003985 0.001493 0.022552 -0.021246 0.018178 0.004855 -0.098460 0.092920 -0.072516 0.034104 0.038412 9.314905 8.437663 3.316465 2.495554 10.828816 4.991229 8.678237 0.000000 661 O 16.797391 1.755017 3.367017 -0.600160 34.199516 0.46960074E+03 0.10893779E+05 8.260594 6.568292 0.701624 2.269823 0.998829 27.362029 70.236270 0.766388 0.344514 -1.152866 0.016077 0.007327 0.012942 0.021901 0.038882 0.020073 0.018991 -0.006108 -0.117413 -0.046499 -0.019318 0.065816 9.773149 8.786881 4.775323 1.991854 10.522376 2.847366 10.010188 -0.000000 662 O 18.070981 3.107386 2.465288 -0.529330 24.549809 0.34153227E+03 0.73532553E+04 6.570450 5.630114 0.720639 2.296706 0.998908 25.849996 64.978357 0.817380 0.348044 -1.144194 -0.006375 -0.030923 0.016081 0.035433 -0.084406 0.006305 -0.005553 0.026326 -0.028765 -0.080633 -0.010290 0.090923 7.109159 5.685877 1.342676 -0.864174 5.790545 -0.220159 9.851055 0.000001 663 O 9.079913 14.973880 2.528779 -0.208384 31.880477 0.32902982E+03 0.69631429E+04 8.129564 5.513828 0.442529 2.268313 0.999316 22.348360 54.276912 0.835283 0.346499 -1.154547 0.177028 -0.008264 -0.033930 0.180439 0.079907 0.050648 0.122389 -0.063257 -0.089963 -0.120537 -0.061006 0.181542 11.765460 6.505059 2.325611 1.853996 16.345394 9.422135 12.445928 -0.000000 664 O 11.183745 18.274274 3.566732 -0.208921 31.635791 0.32766622E+03 0.69281986E+04 8.078933 5.501955 0.463237 2.274634 0.999415 22.342159 54.266395 0.836149 0.346444 -1.154407 0.046771 -0.002881 0.181957 0.187894 0.123482 -0.050072 -0.080397 -0.063953 -0.067966 -0.117755 -0.064518 0.182273 11.622319 13.054480 9.290939 -1.765571 15.454395 -2.329093 6.358081 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000008 The total net atomic charge of the unit cell is -0.000012 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 2300068 The rms potential error without charges in kcal/mol is= 9.87727 The rms potential error with partial charges in kcal/mol is= 1.04613 The RRMSE value at monopole order= 0.10591 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.04392 The RRMSE value at monopole order with cloud penetration is= 0.10569 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47196 The RRMSE value at dipole order= 0.04778 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46751 The RRMSE value at dipole order with cloud penetration= 0.04733 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.