512 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.850000 0.000000 0.000000 }, { 9.925000 17.190604 0.000000 }, { 9.924991 5.730196 27.969963 }] Zn 18.582074 10.086124 21.873070 0.972121 Zn 19.293796 13.245585 21.873070 0.971620 Zn 21.674109 11.049486 21.873070 0.970402 Zn 20.406194 1.785185 7.888089 0.970402 Zn 27.950882 16.779690 7.888089 0.972121 Zn 11.192916 15.816328 7.888089 0.971620 Zn 19.849994 11.460399 19.288086 1.087372 Zn 29.774998 17.190603 5.303105 1.087372 Zn 19.293797 21.135615 20.081874 0.970402 Zn 11.749109 6.141110 20.081874 0.972121 Zn 28.507075 7.104472 20.081874 0.971620 Zn 21.117917 12.834676 6.096893 0.972121 Zn 20.406195 9.675215 6.096893 0.971620 Zn 18.025882 11.871314 6.096893 0.970402 Zn 9.924993 5.730197 22.666858 1.087372 Zn 19.849997 11.460401 8.681877 1.087372 H 20.643007 8.356352 2.097747 0.123520 H 32.133171 14.861845 26.476367 0.120536 H 34.471502 14.731197 26.065209 0.111586 H 13.623047 10.859873 26.031645 0.112056 H 21.375471 7.201143 4.044457 0.119636 H 16.216450 14.330656 24.538049 0.106915 H 15.236852 10.461051 24.454139 0.111114 H 23.085550 5.714157 0.394376 0.116247 H 20.942741 5.671179 5.680699 0.114357 H 21.551145 4.239203 1.350949 0.112733 H 21.242477 2.738463 2.978801 0.108869 H 32.941066 16.965975 27.248338 0.166637 H 23.078602 10.763037 0.771971 0.154352 H 23.079595 12.294720 0.427940 0.154743 H 16.765309 12.325663 2.097747 0.124097 H 26.579141 16.312732 26.476367 0.121611 H 25.296832 14.353003 26.065209 0.111049 H 22.443394 17.153353 26.031645 0.111779 H 15.398636 12.268933 4.044457 0.119692 H 24.152480 13.172009 24.538049 0.108019 H 21.291102 15.955168 24.454139 0.110262 H 13.255830 11.531457 0.394376 0.114984 H 14.290013 13.408670 5.680699 0.114776 H 12.745685 13.597768 1.350949 0.112814 H 11.600339 14.615451 2.978801 0.109003 H 27.997424 14.561009 27.248338 0.166028 H 17.631762 9.013034 0.771971 0.154715 H 18.957742 8.246333 0.427940 0.155120 H 22.141682 13.699192 2.097747 0.125066 H 30.612661 20.397220 26.476367 0.120719 H 29.556642 22.487597 26.065209 0.111121 H 23.483534 6.367968 26.031645 0.110829 H 22.775889 14.911129 4.044457 0.120555 H 19.181047 6.878529 24.538049 0.108901 H 23.022022 7.964975 24.454139 0.109294 H 23.208620 17.135594 0.394376 0.115068 H 24.317241 15.301356 5.680699 0.115583 H 25.253170 16.544237 1.350949 0.112571 H 26.707182 17.027293 2.978801 0.107943 H 28.386484 20.044812 27.248338 0.165618 H 18.839635 14.605137 0.771971 0.154728 H 17.512662 13.840155 0.427940 0.155532 H 13.009685 6.595459 16.082729 0.125066 H 13.120846 4.852332 12.491385 0.120719 H 14.403156 2.892603 12.080227 0.111121 H 17.256594 5.692953 12.046663 0.110829 H 14.376357 6.538729 18.029438 0.120555 H 25.472509 18.902213 10.553067 0.108901 H 18.408887 4.494768 10.469157 0.109294 H 16.519165 5.801253 14.379358 0.115068 H 15.484979 7.678466 19.665681 0.115583 H 17.029310 7.867564 15.335931 0.112571 H 18.174655 8.885247 16.963783 0.107943 H 11.702563 3.100609 13.263356 0.165618 H 12.143233 3.282830 14.756952 0.154728 H 20.742253 19.706733 14.412922 0.155532 H 27.483312 7.968988 16.082729 0.123520 H 9.087326 8.936820 12.491385 0.120536 H 10.143346 11.027197 12.080227 0.111586 H 26.141454 12.098172 12.046663 0.112056 H 26.849104 9.180925 18.029438 0.119636 H 10.593942 12.608733 10.553067 0.106915 H 26.602967 13.695179 10.469157 0.111114 H 26.416375 11.405390 14.379358 0.116247 H 25.307751 9.571152 19.665681 0.114357 H 24.371825 10.814033 15.335931 0.112733 H 22.917812 11.297089 16.963783 0.108869 H 11.313503 8.584412 13.263356 0.166637 H 10.935360 8.874933 14.756952 0.154352 H 12.262333 8.109951 14.412922 0.154743 H 19.056987 19.816752 16.082729 0.124097 H 7.566816 3.401445 12.491385 0.121611 H 5.228486 3.270797 12.080227 0.111049 H 16.151941 16.590077 12.046663 0.111779 H 18.324522 18.661543 18.029438 0.119692 H 23.483539 2.870256 10.553067 0.108019 H 14.538137 16.191255 10.469157 0.110262 H 16.614445 17.174557 14.379358 0.114984 H 18.757251 17.131579 19.665681 0.114776 H 18.148850 15.699603 15.335931 0.112814 H 18.457517 14.198863 16.963783 0.109003 H 6.758921 5.505575 13.263356 0.166028 H 6.696393 5.032833 14.756952 0.154715 H 26.545400 6.564516 14.412922 0.155120 H 26.690306 16.325341 11.887234 0.125066 H 26.579145 18.068468 15.478578 0.120719 H 25.296835 20.028197 15.889736 0.111121 H 22.443397 17.227847 15.923300 0.110829 H 25.323634 16.382071 9.940525 0.120555 H 14.227482 4.018587 17.416896 0.108901 H 21.291104 18.426032 17.500806 0.109294 H 23.180826 17.119547 13.590605 0.115068 H 24.215012 15.242334 8.304282 0.115583 H 22.670681 15.053236 12.634032 0.112571 H 21.525336 14.035553 11.006180 0.107943 H 27.997428 19.820191 14.706607 0.165618 H 27.556758 19.637970 13.213011 0.154728 H 18.957738 3.214067 13.557041 0.155532 H 12.216679 14.951812 11.887234 0.123520 H 30.612665 13.983980 15.478578 0.120536 H 29.556645 11.893603 15.889736 0.111586 H 13.558537 10.822628 15.923300 0.112056 H 12.850887 13.739875 9.940525 0.119636 H 29.106049 10.312067 17.416896 0.106915 H 13.097024 9.225621 17.500806 0.111114 H 13.283616 11.515410 13.590605 0.116247 H 14.392240 13.349648 8.304282 0.114357 H 15.328166 12.106767 12.634032 0.112733 H 16.782179 11.623711 11.006180 0.108869 H 28.386488 14.336388 14.706607 0.166637 H 28.764631 14.045867 13.213011 0.154352 H 27.437658 14.810849 13.557041 0.154743 H 20.643004 3.104048 11.887234 0.124097 H 32.133175 19.519355 15.478578 0.121611 H 34.471505 19.650003 15.889736 0.111049 H 23.548050 6.330723 15.923300 0.111779 H 21.375469 4.259257 9.940525 0.119692 H 16.216452 20.050544 17.416896 0.108019 H 25.161854 6.729545 17.500806 0.110262 H 23.085546 5.746243 13.590605 0.114984 H 20.942740 5.789221 8.304282 0.114776 H 21.551141 7.221197 12.634032 0.112814 H 21.242474 8.721937 11.006180 0.109003 H 32.941070 17.415225 14.706607 0.166028 H 33.003598 17.887967 13.213011 0.154715 H 13.154591 16.356284 13.557041 0.155120 H 19.056984 14.564448 25.872216 0.123520 H 7.566820 8.058955 1.493596 0.120536 H 5.228489 8.189603 1.904754 0.111586 H 26.076944 12.060927 1.938318 0.112056 H 18.324520 15.719657 23.925506 0.119635 H 23.483541 8.590144 3.431914 0.106915 H 24.463139 12.459749 3.515824 0.111114 H 16.614441 17.206643 27.575587 0.116247 H 18.757250 17.249621 22.289264 0.114357 H 18.148846 18.681597 26.619014 0.112733 H 18.457514 20.182337 24.991162 0.108869 H 6.758925 5.954825 0.721625 0.166637 H 16.621389 12.157763 27.197992 0.154352 H 16.620396 10.626080 27.542023 0.154743 H 22.934682 10.595137 25.872216 0.124097 H 13.120850 6.608068 1.493596 0.121611 H 14.403159 8.567797 1.904754 0.111049 H 17.256597 5.767447 1.938318 0.111779 H 24.301355 10.651867 23.925506 0.119692 H 15.547511 9.748791 3.431914 0.108019 H 18.408889 6.965632 3.515824 0.110262 H 26.444161 11.389343 27.575587 0.114984 H 25.409978 9.512130 22.289264 0.114776 H 26.954306 9.323032 26.619014 0.112814 H 28.099652 8.305349 24.991162 0.109003 H 11.702567 8.359791 0.721625 0.166028 H 22.068229 13.907766 27.197992 0.154715 H 20.742249 14.674467 27.542023 0.155120 H 17.558309 9.221608 25.872216 0.125066 H 9.087330 2.523580 1.493596 0.120719 H 10.143349 0.433203 1.904754 0.111121 H 16.216457 16.552832 1.938318 0.110829 H 16.924102 8.009671 23.925506 0.120555 H 20.518944 16.042271 3.431914 0.108901 H 16.677969 14.955825 3.515824 0.109294 H 16.491371 5.785206 27.575587 0.115068 H 15.382750 7.619444 22.289264 0.115583 H 14.446821 6.376563 26.619014 0.112571 H 12.992809 5.893507 24.991162 0.107943 H 11.313507 2.875988 0.721625 0.165618 H 20.860356 8.315663 27.197992 0.154728 H 22.187329 9.080645 27.542023 0.155532 C 21.157122 8.091617 1.369409 -0.203322 C 32.043846 14.301431 27.215613 -0.208368 C 21.262327 8.940833 0.282776 0.128512 C 13.924767 12.847106 26.220442 0.085941 C 15.932595 12.339984 24.345056 -0.041731 C 32.761424 13.127313 27.254212 0.088301 C 21.779420 6.872803 1.415560 0.085569 C 17.061067 12.090720 23.414495 0.621216 C 21.511444 5.923882 2.505549 0.091508 C 14.740602 13.864790 25.745512 -0.144192 C 14.146094 11.562968 25.723695 -0.150791 C 21.323861 6.300356 3.819578 -0.140358 C 15.694395 13.622403 24.844320 -0.089915 C 15.121722 11.320581 24.788939 -0.089454 C 22.637932 6.530710 0.372560 -0.221829 C 21.064818 5.380658 4.805519 -0.078245 C 20.979464 4.022600 4.515191 -0.060593 C 21.442962 4.533162 2.229486 -0.155230 C 21.227589 3.644407 3.191932 -0.094402 C 22.738175 11.435190 0.172854 -0.524589 C 20.746226 3.041017 5.552317 0.657264 C 21.256372 11.450661 0.239143 0.116821 C 20.524900 10.255914 0.239982 -0.088978 C 16.278985 12.012794 1.369409 -0.204446 C 26.138471 16.670297 27.215613 -0.210120 C 16.961825 11.497076 0.282776 0.130260 C 24.013529 15.898439 26.220442 0.086036 C 22.570435 14.413171 24.345056 -0.041004 C 24.762866 16.635915 27.254212 0.086673 C 14.912312 12.083275 1.415560 0.085684 C 21.790330 13.560517 23.414495 0.617868 C 14.224509 12.789809 2.505549 0.090456 C 24.486952 14.683063 25.745512 -0.142076 C 22.790769 16.348833 25.723695 -0.152236 C 14.644336 12.764023 3.819578 -0.141391 C 23.800142 13.978248 24.844320 -0.092032 C 22.093042 15.625108 24.788939 -0.086373 C 14.186795 11.510828 0.372560 -0.219304 C 13.977376 13.448209 4.805519 -0.076539 C 12.843941 14.201157 4.515191 -0.061040 C 13.054352 13.544476 2.229486 -0.154314 C 12.392354 14.175371 3.191932 -0.095572 C 18.384077 8.971776 0.172854 -0.525133 C 12.110483 14.893938 5.552317 0.658209 C 19.138377 10.247319 0.239143 0.116569 C 18.469432 11.478166 0.239982 -0.089169 C 22.113892 14.276796 1.369409 -0.205722 C 31.142656 20.600069 27.215613 -0.208364 C 21.325847 13.943299 0.282776 0.131013 C 21.611679 5.635648 26.220442 0.085682 C 21.046947 7.628039 24.345056 -0.039369 C 31.800684 21.808568 27.254212 0.084688 C 22.858267 15.425129 1.415560 0.086077 C 20.698580 8.729957 23.414495 0.614975 C 23.814044 15.667516 2.505549 0.092623 C 20.322422 5.833340 25.745512 -0.142933 C 22.613112 6.469392 25.723695 -0.149909 C 23.581799 15.316827 3.819578 -0.143270 C 20.055440 6.780543 24.844320 -0.093012 C 22.335212 7.435505 24.788939 -0.087183 C 22.725272 16.339669 0.372560 -0.218599 C 24.507801 15.552339 4.805519 -0.078461 C 25.726591 16.157448 4.515191 -0.060133 C 25.052684 16.303568 2.229486 -0.155113 C 25.930054 16.561427 3.191932 -0.094559 C 18.427747 13.974242 0.172854 -0.525858 C 26.693286 16.446250 5.552317 0.656602 C 19.155250 12.683228 0.239143 0.117943 C 20.555667 12.647127 0.239982 -0.090014 C 13.496010 6.282590 15.354391 -0.205722 C 13.561516 5.209897 13.230632 -0.208364 C 12.813170 5.766872 14.267758 0.131013 C 15.686459 4.438039 12.235460 0.085682 C 17.129554 2.952771 10.360074 -0.039369 C 14.937121 5.175515 13.269230 0.084688 C 14.862683 6.353071 15.400541 0.086077 C 17.909659 2.100117 9.429514 0.614975 C 15.550485 7.059605 16.490531 0.092623 C 15.213036 3.222663 11.760530 -0.142933 C 16.909219 4.888433 11.738714 -0.149909 C 15.130657 7.033819 17.804560 -0.143270 C 15.899847 2.517848 10.859338 -0.093012 C 17.606947 4.164708 10.803958 -0.087183 C 15.588200 5.780624 14.357541 -0.218599 C 15.797616 7.718005 18.790501 -0.078461 C 16.931052 8.470953 18.500173 -0.060133 C 16.720642 7.814272 16.214467 -0.155113 C 17.382639 8.445167 17.176914 -0.094559 C 11.390918 3.241572 14.157836 -0.525858 C 17.664509 9.163734 19.537299 0.656602 C 10.636618 4.517115 14.224125 0.117943 C 11.305563 5.747962 14.224964 -0.090014 C 27.511103 8.546592 15.354391 -0.203322 C 8.557331 9.139669 13.230632 -0.208368 C 8.449148 8.213095 14.267758 0.128512 C 28.013309 11.365852 12.235460 0.085941 C 28.578042 13.358243 10.360074 -0.041731 C 27.749303 10.348168 13.269230 0.088301 C 26.766728 9.694925 15.400541 0.085569 C 28.926409 14.460161 9.429514 0.621216 C 25.810950 9.937312 16.490531 0.091508 C 9.452566 11.563544 11.760530 -0.144192 C 27.011876 12.199596 11.738714 -0.150791 C 26.043194 9.586623 17.804560 -0.140358 C 29.569549 12.510747 10.859338 -0.089915 C 27.289777 13.165709 10.803958 -0.089454 C 26.899723 10.609465 14.357541 -0.221829 C 25.117191 9.822135 18.790501 -0.078243 C 23.898402 10.427244 18.500173 -0.060596 C 24.572310 10.573364 16.214467 -0.155230 C 23.694939 10.831223 17.176914 -0.094402 C 11.347248 8.244038 14.157836 -0.524589 C 22.931706 10.716046 19.537299 0.657265 C 10.619745 6.953024 14.224125 0.116821 C 9.219328 6.916923 14.224964 -0.088978 C 18.542873 19.552017 15.354391 -0.204446 C 7.656141 2.841031 13.230632 -0.210120 C 8.512668 3.210629 14.267758 0.130260 C 15.850221 18.577310 12.235460 0.086036 C 13.842394 18.070188 10.360074 -0.041004 C 16.863563 18.857517 13.269230 0.086673 C 17.920575 18.333203 15.400541 0.085684 C 12.713922 17.820924 9.429514 0.617869 C 18.188550 17.384282 16.490531 0.090456 C 5.109386 2.404390 11.760530 -0.142076 C 15.628894 17.293172 11.738714 -0.152236 C 18.376132 17.760756 17.804560 -0.141391 C 14.080594 19.352607 10.859338 -0.092032 C 14.653267 17.050785 10.803958 -0.086373 C 17.062063 17.991110 14.357541 -0.219304 C 18.635174 16.841058 18.790501 -0.076539 C 18.720529 15.483000 18.500173 -0.061040 C 18.257032 15.993562 16.214467 -0.154314 C 18.472404 15.104807 17.176914 -0.095572 C 7.036820 5.704986 14.157836 -0.525133 C 18.953766 14.501417 19.537299 0.658209 C 8.518623 5.720457 14.224125 0.116569 C 9.250095 4.525710 14.224964 -0.089169 C 26.203981 16.638210 12.615572 -0.205722 C 26.138475 17.710903 14.739331 -0.208364 C 26.886821 17.153928 13.702205 0.131013 C 24.013532 18.482761 15.734503 0.085682 C 22.570437 19.968029 17.609889 -0.039369 C 24.762870 17.745285 14.700733 0.084688 C 24.837308 16.567729 12.569422 0.086077 C 21.790332 20.820683 18.540449 0.614975 C 24.149506 15.861195 11.479432 0.092623 C 24.486955 19.698137 16.209433 -0.142933 C 22.790772 18.032367 16.231249 -0.149909 C 24.569334 15.886981 10.165403 -0.143270 C 23.800144 20.402952 17.110625 -0.093012 C 22.093044 18.756092 17.166005 -0.087183 C 24.111791 17.140176 13.612422 -0.218599 C 23.902375 15.202795 9.179462 -0.078461 C 22.768939 14.449847 9.469790 -0.060133 C 22.979349 15.106528 11.755496 -0.155113 C 22.317352 14.475633 10.793049 -0.094559 C 28.309073 19.679228 13.812127 -0.525858 C 22.035482 13.757066 8.432664 0.656602 C 29.063373 18.403685 13.745838 0.117943 C 28.394428 17.172838 13.744999 -0.090014 C 12.188888 14.374208 12.615572 -0.203322 C 31.142660 13.781131 14.739331 -0.208368 C 31.250843 14.707705 13.702205 0.128512 C 11.686682 11.554948 15.734503 0.085941 C 11.121949 9.562557 17.609889 -0.041731 C 11.950688 12.572632 14.700733 0.088301 C 12.933263 13.225875 12.569422 0.085569 C 10.773582 8.460639 18.540449 0.621216 C 13.889041 12.983488 11.479432 0.091508 C 10.397425 11.357256 16.209433 -0.144192 C 12.688115 10.721204 16.231249 -0.150791 C 13.656797 13.334177 10.165403 -0.140358 C 10.130442 10.410053 17.110625 -0.089915 C 12.410214 9.755091 17.166005 -0.089454 C 12.800268 12.311335 13.612422 -0.221829 C 14.582800 13.098665 9.179462 -0.078243 C 15.801589 12.493556 9.469790 -0.060596 C 15.127681 12.347436 11.755496 -0.155230 C 16.005052 12.089577 10.793049 -0.094402 C 28.352743 14.676762 13.812127 -0.524589 C 16.768285 12.204754 8.432664 0.657265 C 29.080246 15.967776 13.745838 0.116821 C 30.480663 16.003877 13.744999 -0.088978 C 21.157118 3.368783 12.615572 -0.204446 C 32.043850 20.079769 14.739331 -0.210120 C 31.187323 19.710171 13.702205 0.130260 C 23.849770 4.343490 15.734503 0.086036 C 25.857597 4.850612 17.609889 -0.041004 C 22.836428 4.063283 14.700733 0.086673 C 21.779416 4.587597 12.569422 0.085684 C 26.986069 5.099876 18.540449 0.617869 C 21.511441 5.536518 11.479432 0.090456 C 24.665605 3.325806 16.209433 -0.142076 C 24.071097 5.627628 16.231249 -0.152236 C 21.323859 5.160044 10.165403 -0.141391 C 25.619397 3.568193 17.110625 -0.092032 C 25.046724 5.870015 17.166005 -0.086373 C 22.637928 4.929690 13.612422 -0.219304 C 21.064817 6.079742 9.179462 -0.076539 C 20.979462 7.437800 9.469790 -0.061040 C 21.442959 6.927238 11.755496 -0.154314 C 21.227587 7.815993 10.793049 -0.095572 C 32.663171 17.215814 13.812127 -0.525133 C 20.746225 8.419383 8.432664 0.658209 C 31.181368 17.200343 13.745838 0.116569 C 30.449896 18.395090 13.744999 -0.089169 C 18.542869 14.829183 26.600554 -0.203322 C 7.656145 8.619369 0.754350 -0.208368 C 18.437664 13.979967 27.687187 0.128512 C 25.775224 10.073694 1.749521 0.085941 C 23.767396 10.580816 3.624907 -0.041731 C 6.938567 9.793487 0.715751 0.088301 C 17.920571 16.047997 26.554403 0.085569 C 22.638924 10.830080 4.555468 0.621216 C 18.188547 16.996918 25.464414 0.091508 C 24.959389 9.056010 2.224451 -0.144192 C 25.553897 11.357832 2.246268 -0.150791 C 18.376130 16.620444 24.150385 -0.140358 C 24.005596 9.298397 3.125643 -0.089915 C 24.578269 11.600219 3.181024 -0.089454 C 17.062059 16.390090 27.597403 -0.221829 C 18.635173 17.540142 23.164444 -0.078245 C 18.720527 18.898200 23.454772 -0.060593 C 18.257029 18.387638 25.740477 -0.155230 C 18.472402 19.276393 24.778031 -0.094402 C 16.961816 11.485610 27.797109 -0.524589 C 18.953765 19.879783 22.417646 0.657264 C 18.443619 11.470139 27.730820 0.116821 C 19.175091 12.664886 27.729981 -0.088978 C 23.421006 10.908006 26.600554 -0.204446 C 13.561520 6.250503 0.754350 -0.210120 C 22.738166 11.423724 27.687187 0.130260 C 15.686462 7.022361 1.749521 0.086036 C 17.129556 8.507629 3.624907 -0.041004 C 14.937125 6.284885 0.715751 0.086673 C 24.787679 10.837525 26.554403 0.085684 C 17.909661 9.360283 4.555468 0.617868 C 25.475482 10.130991 25.464414 0.090456 C 15.213039 8.237737 2.224451 -0.142076 C 16.909222 6.571967 2.246268 -0.152236 C 25.055655 10.156777 24.150385 -0.141391 C 15.899849 8.942552 3.125643 -0.092032 C 17.606949 7.295692 3.181024 -0.086373 C 25.513196 11.409972 27.597403 -0.219304 C 25.722615 9.472591 23.164444 -0.076539 C 26.856050 8.719643 23.454772 -0.061040 C 26.645639 9.376324 25.740477 -0.154314 C 27.307637 8.745429 24.778031 -0.095572 C 21.315914 13.949024 27.797109 -0.525133 C 27.589508 8.026862 22.417646 0.658209 C 20.561614 12.673481 27.730820 0.116569 C 21.230559 11.442634 27.729981 -0.089169 C 17.586099 8.644004 26.600554 -0.205722 C 8.557335 2.320731 0.754350 -0.208364 C 18.374144 8.977501 27.687187 0.131013 C 18.088312 17.285152 1.749521 0.085682 C 18.653044 15.292761 3.624907 -0.039369 C 7.899307 1.112232 0.715751 0.084687 C 16.841724 7.495671 26.554403 0.086077 C 19.001411 14.190843 4.555468 0.614975 C 15.885947 7.253284 25.464414 0.092623 C 19.377569 17.087460 2.224451 -0.142933 C 17.086879 16.451408 2.246268 -0.149909 C 16.118192 7.603973 24.150385 -0.143270 C 19.644551 16.140257 3.125643 -0.093012 C 17.364779 15.485295 3.181024 -0.087183 C 16.974719 6.581131 27.597403 -0.218599 C 15.192190 7.368461 23.164444 -0.078461 C 13.973400 6.763352 23.454772 -0.060133 C 14.647307 6.617232 25.740477 -0.155113 C 13.769937 6.359373 24.778031 -0.094559 C 21.272244 8.946558 27.797109 -0.525858 C 13.006705 6.474550 22.417646 0.656602 C 20.544741 10.237572 27.730820 0.117943 C 19.144324 10.273673 27.729981 -0.090014 O 17.294305 10.892535 23.110741 -0.566107 O 20.716450 3.298876 6.721182 -0.509855 O 20.690646 1.817046 5.235977 -0.665791 O 17.705200 13.079180 23.006693 -0.558744 O 20.636053 13.957620 23.110741 -0.564736 O 12.348683 14.790794 6.721182 -0.511290 O 11.078283 15.554058 5.235977 -0.665551 O 22.324295 12.508452 23.006693 -0.557344 O 21.619620 9.531039 23.110741 -0.561660 O 26.484860 16.291534 6.721182 -0.509584 O 27.781066 17.010102 5.235977 -0.665535 O 19.520483 8.793563 23.006693 -0.557188 O 19.063937 2.497220 9.125760 -0.561660 O 17.426308 9.060590 20.706164 -0.509584 O 18.696709 9.823854 19.220959 -0.665535 O 27.300695 18.238656 9.021712 -0.557188 O 28.005370 15.261243 9.125760 -0.566107 O 23.140131 10.561330 20.706164 -0.509855 O 21.843926 11.279898 19.220959 -0.665791 O 30.104507 14.523767 9.021712 -0.558744 O 12.480685 16.622739 9.125760 -0.564737 O 18.983541 14.759276 20.706164 -0.511289 O 19.009346 13.277446 19.220959 -0.665551 O 31.919790 18.809384 9.021712 -0.557344 O 19.849993 11.460399 21.310315 -1.050151 O 29.774998 17.190603 7.325333 -1.050151 O 20.636054 20.423580 18.844203 -0.561660 O 22.273683 13.860210 7.263799 -0.509584 O 21.003282 13.096946 8.749004 -0.665535 O 12.399296 4.682144 18.948251 -0.557188 O 11.694621 7.659557 18.844203 -0.566107 O 16.559860 12.359470 7.263799 -0.509855 O 17.856065 11.640902 8.749004 -0.665791 O 9.595484 8.397033 18.948251 -0.558744 O 27.219306 6.298061 18.844203 -0.564737 O 20.716450 8.161524 7.263799 -0.511289 O 20.690645 9.643354 8.749004 -0.665551 O 7.780201 4.111416 18.948251 -0.557344 O 22.405686 12.028265 4.859222 -0.566107 O 18.983541 19.621924 21.248781 -0.509855 O 19.009345 21.103754 22.733986 -0.665791 O 21.994791 9.841620 4.963270 -0.558744 O 19.063938 8.963180 4.859222 -0.564736 O 27.351308 8.130006 21.248781 -0.511290 O 28.621708 7.366742 22.733986 -0.665551 O 17.375696 10.412348 4.963270 -0.557344 O 18.080371 13.389761 4.859222 -0.561660 O 13.215131 6.629266 21.248781 -0.509584 O 11.918925 5.910698 22.733986 -0.665535 O 20.179508 14.127237 4.963270 -0.557188 O 9.924993 5.730197 20.644630 -1.050151 O 19.849998 11.460401 6.659648 -1.050151 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 18.582074 10.086124 21.873070 0.972121 84.958240 0.17114804E+04 0.53444523E+05 16.114988 13.778752 0.048264 1.895660 0.998700 44.855750 122.677585 0.471515 0.415986 -1.128860 -0.008484 -0.015369 0.013236 0.021986 0.048374 -0.034682 -0.036004 -0.020326 -0.009941 -0.048650 -0.032027 0.080678 19.442137 18.117683 0.979107 2.555877 17.245541 1.969941 22.963188 -0.000000 2 Zn 19.293796 13.245585 21.873070 0.971620 84.968533 0.17119365E+04 0.53461328E+05 16.114389 13.779202 0.053247 1.896938 0.998654 44.863938 122.695446 0.471587 0.415903 -1.128938 -0.010266 0.015445 0.013704 0.023060 -0.031368 -0.014374 0.047941 -0.073172 -0.009300 -0.047185 -0.032665 0.079850 19.440015 16.614979 -0.112958 0.428050 18.745853 -3.198619 22.959214 -0.000000 3 Zn 21.674109 11.049486 21.873070 0.970402 85.063563 0.17144282E+04 0.53559026E+05 16.125538 13.788645 0.052033 1.896312 0.998666 44.896456 122.810289 0.471452 0.415868 -1.128953 0.018469 0.001237 0.013588 0.022963 -0.015322 0.048777 -0.012142 0.091842 -0.008259 -0.047923 -0.032193 0.080116 19.453946 18.325041 -0.867120 -2.986575 17.059921 1.233766 22.976875 -0.000000 4 Zn 20.406194 1.785185 7.888089 0.970402 85.063544 0.17144280E+04 0.53559020E+05 16.125536 13.788645 0.052033 1.896312 0.998666 44.896454 122.810283 0.471452 0.415868 -1.128953 0.010306 0.015376 0.013588 0.022963 0.032108 0.013873 0.048313 -0.072459 -0.008259 -0.047923 -0.032193 0.080116 19.453942 16.625254 0.114254 -0.424823 18.759706 -3.203312 22.976866 -0.000000 5 Zn 27.950882 16.779690 7.888089 0.972121 84.958229 0.17114808E+04 0.53444537E+05 16.114987 13.778754 0.048264 1.895660 0.998700 44.855749 122.677581 0.471515 0.415986 -1.128860 -0.017552 0.000337 0.013236 0.021986 0.015386 -0.048522 -0.012033 0.093949 -0.009941 -0.048650 -0.032027 0.080677 19.442133 18.311501 0.867199 2.983941 17.051721 1.228483 22.963179 -0.000000 6 Zn 11.192916 15.816328 7.888089 0.971620 84.968512 0.17119357E+04 0.53461296E+05 16.114384 13.779196 0.053265 1.896942 0.998654 44.863925 122.695379 0.471588 0.415903 -1.128938 0.008246 -0.016613 0.013704 0.023060 -0.047368 0.034330 -0.036419 -0.017738 -0.009308 -0.047182 -0.032667 0.079848 19.440011 18.115301 -0.979165 -2.556062 17.245512 1.970008 22.959219 -0.000000 7 Zn 19.849994 11.460399 19.288086 1.087372 85.678550 0.15877832E+04 0.48839545E+05 16.425434 13.515033 -0.049323 1.862091 0.999889 43.975352 120.806074 0.461585 0.431394 -1.114544 -0.000053 0.000085 -0.034143 0.034143 0.000168 -0.000230 -0.000075 -0.000017 0.126714 -0.021287 -0.020952 0.042239 19.698388 21.869428 -0.000892 0.000123 21.867089 -0.000080 15.358647 0.000001 8 Zn 29.774998 17.190603 5.303105 1.087372 85.678544 0.15877827E+04 0.48839526E+05 16.425434 13.515031 -0.049322 1.862092 0.999889 43.975348 120.806064 0.461585 0.431394 -1.114544 0.000048 -0.000088 -0.034143 0.034143 0.000076 -0.000180 -0.000162 0.000300 0.126714 -0.021287 -0.020951 0.042239 19.698391 21.866911 0.000558 -0.000007 21.869608 0.000150 15.358655 0.000001 9 Zn 19.293797 21.135615 20.081874 0.970402 85.063543 0.17144280E+04 0.53559020E+05 16.125536 13.788645 0.052033 1.896312 0.998666 44.896454 122.810282 0.471452 0.415868 -1.128953 -0.010306 -0.015376 -0.013588 0.022963 0.032108 0.013873 0.048313 -0.072459 -0.008259 -0.047923 -0.032193 0.080116 19.453942 16.625254 0.114254 -0.424823 18.759706 -3.203312 22.976866 -0.000000 10 Zn 11.749109 6.141110 20.081874 0.972121 84.958229 0.17114808E+04 0.53444537E+05 16.114987 13.778754 0.048264 1.895660 0.998700 44.855749 122.677580 0.471515 0.415986 -1.128860 0.017552 -0.000337 -0.013236 0.021986 0.015386 -0.048522 -0.012033 0.093949 -0.009941 -0.048650 -0.032027 0.080677 19.442133 18.311500 0.867199 2.983941 17.051720 1.228483 22.963178 -0.000000 11 Zn 28.507075 7.104472 20.081874 0.971620 84.968512 0.17119357E+04 0.53461295E+05 16.114384 13.779196 0.053265 1.896942 0.998654 44.863925 122.695378 0.471588 0.415903 -1.128938 -0.008246 0.016613 -0.013704 0.023060 -0.047368 0.034330 -0.036419 -0.017738 -0.009308 -0.047182 -0.032667 0.079848 19.440010 18.115301 -0.979165 -2.556062 17.245512 1.970008 22.959218 -0.000000 12 Zn 21.117917 12.834676 6.096893 0.972121 84.958240 0.17114804E+04 0.53444523E+05 16.114988 13.778752 0.048264 1.895660 0.998700 44.855750 122.677585 0.471515 0.415986 -1.128860 0.008484 0.015369 -0.013236 0.021986 0.048374 -0.034682 -0.036004 -0.020326 -0.009941 -0.048650 -0.032027 0.080678 19.442137 18.117683 0.979107 2.555877 17.245541 1.969941 22.963188 -0.000000 13 Zn 20.406195 9.675215 6.096893 0.971620 84.968534 0.17119365E+04 0.53461329E+05 16.114389 13.779202 0.053247 1.896938 0.998654 44.863938 122.695447 0.471587 0.415903 -1.128938 0.010266 -0.015445 -0.013704 0.023060 -0.031368 -0.014374 0.047941 -0.073172 -0.009300 -0.047185 -0.032665 0.079850 19.440016 16.614979 -0.112958 0.428050 18.745853 -3.198619 22.959214 -0.000000 14 Zn 18.025882 11.871314 6.096893 0.970402 85.063563 0.17144282E+04 0.53559026E+05 16.125538 13.788645 0.052033 1.896312 0.998666 44.896456 122.810289 0.471452 0.415868 -1.128953 -0.018469 -0.001237 -0.013588 0.022963 -0.015322 0.048777 -0.012142 0.091842 -0.008259 -0.047923 -0.032193 0.080116 19.453946 18.325041 -0.867120 -2.986575 17.059921 1.233766 22.976875 -0.000000 15 Zn 9.924993 5.730197 22.666858 1.087372 85.678543 0.15877827E+04 0.48839525E+05 16.425433 13.515031 -0.049322 1.862092 0.999889 43.975348 120.806063 0.461585 0.431394 -1.114544 -0.000048 0.000088 0.034143 0.034143 0.000076 -0.000180 -0.000162 0.000300 0.126714 -0.021287 -0.020951 0.042239 19.698391 21.866910 0.000558 -0.000007 21.869608 0.000150 15.358654 0.000001 16 Zn 19.849997 11.460401 8.681877 1.087372 85.678549 0.15877832E+04 0.48839544E+05 16.425433 13.515032 -0.049323 1.862092 0.999889 43.975352 120.806073 0.461585 0.431394 -1.114544 0.000053 -0.000085 0.034143 0.034143 0.000168 -0.000230 -0.000075 -0.000017 0.126714 -0.021287 -0.020952 0.042239 19.698388 21.869428 -0.000892 0.000123 21.867089 -0.000080 15.358647 0.000001 17 H 20.643007 8.356352 2.097747 0.123520 0.946443 0.69737688E+01 0.67099953E+02 1.675579 1.609095 -1.196341 2.322315 0.994854 3.640663 10.569571 0.457219 1.392281 -0.684351 -0.017777 0.012399 0.027566 0.035066 -0.007308 -0.006400 0.000646 -0.003414 0.005665 -0.010371 0.000745 0.009626 1.722138 1.764551 -0.179658 -0.317719 1.539317 0.036912 1.862546 -0.000000 18 H 32.133171 14.861845 26.476367 0.120536 1.185372 0.93463236E+01 0.94268175E+02 1.776167 1.732624 -1.087880 2.366851 0.997025 3.413566 9.318188 0.504177 1.204478 -0.728341 0.000740 0.021547 -0.028110 0.035426 -0.006681 -0.002048 -0.009243 -0.010268 0.022584 -0.014067 -0.000363 0.014430 1.769886 1.633069 -0.098139 -0.190290 1.805293 -0.212616 1.871295 0.000000 19 H 34.471502 14.731197 26.065209 0.111586 1.107921 0.81660942E+01 0.80320899E+02 1.746326 1.654085 -0.973110 2.414041 0.998078 3.479778 9.648448 0.495632 1.256413 -0.714504 -0.000832 0.032250 0.010225 0.033842 0.002449 -0.010153 0.001261 -0.018414 -0.011064 -0.016109 0.004738 0.011372 1.791682 1.667575 -0.214200 -0.245207 2.131201 0.371744 1.576270 0.000000 20 H 13.623047 10.859873 26.031645 0.112056 1.140065 0.85060327E+01 0.83805736E+02 1.731135 1.653344 -0.854647 2.469886 0.999238 3.328927 8.984724 0.515856 1.205121 -0.728158 -0.017567 -0.028023 0.010180 0.034605 0.005082 -0.010562 0.003402 -0.012171 -0.017777 -0.016548 0.005639 0.010909 1.747103 1.793165 0.306097 -0.268738 1.885442 -0.071144 1.562703 0.000000 21 H 21.375471 7.201143 4.044457 0.119636 0.988693 0.68823698E+01 0.65956445E+02 1.719228 1.592746 -1.102264 2.361314 0.995989 3.641344 10.526426 0.462382 1.382249 -0.686068 0.000593 0.033925 0.012432 0.036136 0.001698 -0.003100 0.002167 -0.020760 0.024510 -0.015065 0.005348 0.009718 1.797073 1.411802 0.098423 -0.038620 2.398918 0.038720 1.580497 -0.000000 22 H 16.216450 14.330656 24.538049 0.106915 1.171284 0.85875946E+01 0.85692241E+02 1.818667 1.698702 -1.188317 2.311659 0.995000 3.625287 10.185014 0.487127 1.260068 -0.712685 0.017425 0.031349 -0.012205 0.037886 0.002914 -0.006681 -0.002629 -0.018357 -0.024252 -0.013454 -0.000858 0.014312 1.884834 1.964355 0.479293 -0.348458 2.029745 -0.223584 1.660402 -0.000000 23 H 15.236852 10.461051 24.454139 0.111114 1.097395 0.77941638E+01 0.76223099E+02 1.766447 1.636765 -1.096578 2.353435 0.996988 3.606476 10.165202 0.485908 1.288945 -0.705773 0.001758 -0.032444 -0.013333 0.035121 0.005749 -0.005149 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0.80392529E+02 1.674124 1.580961 -0.963570 2.418153 0.998478 3.252913 8.470224 0.557941 1.131327 -0.746178 -0.014371 0.006118 -0.031349 0.035025 -0.012616 0.005315 -0.000968 0.012763 0.023617 -0.018227 0.003976 0.014251 1.708705 1.487477 -0.081395 0.172715 1.443788 0.134548 2.194851 0.000001 41 H 11.600339 14.615451 2.978801 0.109003 1.244508 0.90051185E+01 0.89337391E+02 1.780362 1.655414 -1.021645 2.387168 0.997808 3.353846 8.867696 0.541012 1.141182 -0.743598 -0.032418 0.011653 -0.012018 0.036485 -0.008126 0.010206 -0.002379 0.018252 0.023700 -0.016269 -0.002229 0.018499 1.843465 2.244343 -0.505557 0.038251 1.690742 0.055678 1.595308 0.000001 42 H 27.997424 14.561009 27.248338 0.166028 0.979882 0.73739942E+01 0.70227306E+02 1.591546 1.557682 -0.708138 2.560874 0.999973 3.072255 8.199303 0.521215 1.233918 -0.722602 -0.000780 0.001083 -0.015321 0.015379 0.001967 0.000664 -0.000846 -0.002616 0.021848 -0.006077 -0.001300 0.007377 1.597437 1.576289 0.062575 0.342148 1.376870 0.132668 1.839151 0.000000 43 H 17.631762 9.013034 0.771971 0.154715 0.927636 0.69566367E+01 0.67286800E+02 1.681698 1.622358 -1.603312 2.123064 0.992910 3.881274 11.515838 0.446324 1.418814 -0.677152 -0.008372 0.004510 0.012774 0.015924 0.003442 -0.003794 0.003910 0.002744 0.005386 -0.007672 0.002536 0.005136 1.723261 2.114527 0.057536 -0.428030 1.456118 -0.064171 1.599137 -0.000000 44 H 18.957742 8.246333 0.427940 0.155120 1.025225 0.75658241E+01 0.73499284E+02 1.704886 1.622774 -1.129510 2.346613 0.997998 3.476331 9.790693 0.483045 1.305243 -0.703012 0.010173 -0.008594 0.004749 0.014138 -0.000346 0.002694 0.001727 -0.014846 -0.000875 -0.008245 0.000311 0.007935 1.754241 2.032884 -0.410776 0.182515 1.869055 -0.198910 1.360784 0.000000 45 H 22.141682 13.699192 2.097747 0.125066 0.940692 0.69214153E+01 0.66475907E+02 1.669667 1.603811 -1.119985 2.357953 0.995762 3.627509 10.524465 0.457608 1.393615 -0.684135 -0.001725 -0.021130 0.026861 0.034219 0.005304 0.002649 -0.006069 -0.010830 0.005599 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1.770654 1.640224 -1.098730 2.351953 0.997022 3.614413 10.189151 0.485817 1.287683 -0.706039 0.027646 0.017726 -0.013668 0.035572 0.001634 -0.000594 -0.006181 0.015002 -0.008319 -0.010891 0.001664 0.009227 1.856565 2.036617 0.470555 -0.307994 1.893078 -0.340812 1.639998 -0.000000 52 H 23.208620 17.135594 0.394376 0.115068 1.126952 0.84236637E+01 0.83267623E+02 1.743123 1.662159 -1.107060 2.349612 0.997194 3.495928 9.629289 0.503797 1.229916 -0.720327 0.016489 0.031228 0.001908 0.035366 0.008099 0.006240 -0.002614 -0.016416 -0.008891 -0.014143 0.001130 0.013013 1.780391 1.660203 0.288123 0.135107 2.103995 -0.189334 1.576975 0.000000 53 H 24.317241 15.301356 5.680699 0.115583 1.084033 0.75800693E+01 0.73310285E+02 1.724667 1.593294 -1.107930 2.354964 0.996723 3.501232 9.681830 0.504271 1.255885 -0.713325 -0.011168 -0.011278 0.034772 0.038223 0.002705 -0.000981 -0.003787 0.006755 0.019851 -0.008365 0.000389 0.007976 1.799253 1.520021 0.134675 -0.039423 1.403473 -0.178851 2.474263 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29.106049 10.312067 17.416896 0.106915 1.171285 0.85875986E+01 0.85692289E+02 1.818667 1.698702 -1.188317 2.311659 0.995000 3.625287 10.185014 0.487127 1.260068 -0.712685 -0.035862 0.000584 0.012205 0.037886 -0.006492 -0.005618 -0.004471 0.014225 -0.024252 -0.013454 -0.000858 0.014312 1.884834 2.428478 0.211332 -0.367858 1.565622 -0.189981 1.660402 -0.000000 121 H 13.097024 9.225621 17.500806 0.111114 1.097395 0.77941650E+01 0.76223114E+02 1.766447 1.636765 -1.096578 2.353435 0.996988 3.606476 10.165202 0.485908 1.288945 -0.705773 0.027218 -0.017744 0.013333 0.035121 -0.001697 0.000676 -0.006337 0.015236 -0.007928 -0.011110 0.001788 0.009322 1.851891 2.031183 -0.468408 0.306584 1.888198 -0.339324 1.636293 -0.000000 122 H 13.283616 11.515410 13.590605 0.116247 1.126103 0.84175011E+01 0.83205142E+02 1.743419 1.662457 -1.111754 2.347553 0.997117 3.494901 9.631533 0.503257 1.231258 -0.720012 0.015812 -0.030986 -0.001692 0.034828 -0.008101 -0.006079 -0.002583 -0.016312 -0.008826 -0.013978 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1.707895 1.625400 -1.130160 2.345599 0.998031 3.482224 9.811433 0.482760 1.304874 -0.703065 -0.012702 0.004295 -0.005021 0.014318 0.006477 -0.000367 -0.003393 0.007996 -0.001147 -0.008416 0.000136 0.008280 1.757464 2.270659 -0.277115 0.264259 1.638972 -0.058736 1.362761 0.000000 129 H 20.643004 3.104048 11.887234 0.124097 0.944922 0.69608210E+01 0.66951350E+02 1.674611 1.608284 -1.196318 2.322372 0.994846 3.637901 10.563310 0.456994 1.393466 -0.684133 -0.017481 -0.012377 -0.026857 0.034352 0.007242 0.006717 0.000582 -0.003593 0.005792 -0.010584 0.000830 0.009754 1.721103 1.763451 0.179398 0.317184 1.538558 0.036710 1.861299 -0.000000 130 H 32.133175 19.519355 15.478578 0.121611 1.178710 0.92804630E+01 0.93440197E+02 1.769757 1.726749 -1.084342 2.369491 0.997034 3.403631 9.283471 0.504919 1.204815 -0.728277 0.000993 -0.021192 0.027572 0.034790 0.006802 0.002033 -0.009423 -0.010324 0.022848 -0.014260 -0.000408 0.014668 1.763483 1.627761 0.097600 0.189126 1.798643 -0.210998 1.864045 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8.284102 6.649949 0.564312 2.244086 0.997863 26.759713 68.750662 0.753763 0.349396 -1.148955 -0.022560 -0.002139 0.014988 0.027170 0.029373 -0.019938 0.040320 0.064410 0.015907 -0.072188 0.030101 0.042087 9.816843 12.859255 2.608013 -4.490152 7.432687 -3.041234 9.158587 -0.000001 481 O 12.480685 16.622739 9.125760 -0.564737 35.782514 0.50593294E+03 0.11945803E+05 8.531712 6.873565 0.549391 2.237167 0.997845 26.964016 69.609296 0.740767 0.350189 -1.149274 0.006955 0.020985 0.011069 0.024723 0.032413 -0.038947 0.029481 -0.048803 -0.020932 -0.072589 0.025498 0.047092 10.058438 8.083326 3.052075 3.287753 12.936313 3.987226 9.155674 -0.000001 482 O 18.983541 14.759276 20.706164 -0.511289 31.676893 0.40577714E+03 0.90800608E+04 7.898344 6.131875 0.719468 2.319262 0.998037 25.498466 64.386441 0.787725 0.347480 -1.149837 -0.011423 -0.016900 -0.016144 0.026014 0.014726 -0.002032 -0.002056 0.109201 0.097062 -0.072758 0.031777 0.040981 9.873764 4.787739 -0.623164 1.184716 7.991743 -2.868308 16.841811 -0.000001 483 O 19.009346 13.277446 19.220959 -0.665551 41.263209 0.55234066E+03 0.13342140E+05 9.390686 7.132426 0.571077 2.203412 0.998596 28.827264 75.480510 0.734157 0.345381 -1.152277 -0.034417 0.055270 0.021193 0.068472 0.008187 -0.004411 0.009007 0.021050 -0.251886 -0.084846 0.029519 0.055327 11.775827 6.085656 -2.998651 0.765867 21.144902 -2.225176 8.096925 0.000000 484 O 31.919790 18.809384 9.021712 -0.557344 34.262185 0.47466452E+03 0.11040012E+05 8.286548 6.651649 0.559472 2.242662 0.997871 26.754116 68.749145 0.753391 0.349545 -1.148779 0.013761 -0.019301 0.014945 0.028023 -0.042748 -0.025069 -0.037102 0.019079 0.015714 -0.072183 0.030080 0.042103 9.819867 11.050948 -3.654647 4.880928 9.246396 -2.368900 9.162257 -0.000001 485 O 19.849993 11.460399 21.310315 -1.050151 59.774258 0.13199260E+04 0.39371371E+05 11.478055 10.605827 0.107422 1.948174 0.999115 37.639225 107.094347 0.642546 0.319574 -1.182938 0.001034 0.000288 0.018716 0.018747 -0.000622 0.000837 0.000423 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0.011423 0.016900 0.016144 0.026014 0.014726 -0.002032 -0.002056 0.109201 0.097062 -0.072758 0.031777 0.040981 9.873765 4.787739 -0.623164 1.184716 7.991743 -2.868308 16.841812 -0.000001 497 O 20.690645 9.643354 8.749004 -0.665551 41.263209 0.55234067E+03 0.13342140E+05 9.390686 7.132426 0.571077 2.203412 0.998596 28.827264 75.480510 0.734157 0.345381 -1.152277 0.034417 -0.055270 -0.021193 0.068472 0.008187 -0.004411 0.009007 0.021050 -0.251886 -0.084846 0.029519 0.055327 11.775827 6.085656 -2.998651 0.765867 21.144902 -2.225176 8.096925 0.000000 498 O 7.780201 4.111416 18.948251 -0.557344 34.262185 0.47466452E+03 0.11040012E+05 8.286548 6.651649 0.559472 2.242662 0.997871 26.754116 68.749145 0.753391 0.349545 -1.148779 -0.013761 0.019301 -0.014945 0.028023 -0.042748 -0.025069 -0.037102 0.019079 0.015714 -0.072183 0.030080 0.042103 9.819867 11.050948 -3.654647 4.880928 9.246395 -2.368900 9.162257 -0.000001 499 O 22.405686 12.028265 4.859222 -0.566107 35.828949 0.50673060E+03 0.11969334E+05 8.538948 6.878805 0.545390 2.235493 0.997856 26.983143 69.672049 0.740514 0.350171 -1.149290 0.006830 -0.019853 -0.010534 0.023489 -0.032043 0.039535 0.028853 -0.048697 -0.019536 -0.072546 0.026284 0.046262 10.068026 8.092399 -3.055890 -3.293297 12.946286 3.992109 9.165393 -0.000001 500 O 18.983541 19.621924 21.248781 -0.509855 31.661673 0.40553525E+03 0.90734503E+04 7.896348 6.130498 0.718159 2.318835 0.997979 25.490193 64.364899 0.787713 0.347532 -1.149775 -0.011407 0.017271 0.017264 0.026953 -0.014291 0.001843 -0.001662 0.109330 0.099339 -0.073077 0.032568 0.040509 9.871032 4.786576 0.622729 -1.183970 7.989938 -2.867432 16.836581 -0.000001 501 O 19.009345 21.103754 22.733986 -0.665791 41.269268 0.55242618E+03 0.13344694E+05 9.391100 7.132689 0.573479 2.203955 0.998679 28.830839 75.490722 0.734189 0.345353 -1.152303 -0.034646 -0.054609 -0.021839 0.068260 -0.007565 0.004806 0.009163 0.022226 -0.250489 -0.084440 0.029222 0.055218 11.776321 6.085693 2.998593 -0.765814 21.146035 -2.225310 8.097236 0.000000 502 O 21.994791 9.841620 4.963270 -0.558744 34.257223 0.47462406E+03 0.11038318E+05 8.284103 6.649950 0.564312 2.244086 0.997863 26.759719 68.750682 0.753763 0.349396 -1.148955 0.013132 0.018468 -0.014989 0.027170 0.042577 0.024949 -0.037427 0.018671 0.015907 -0.072188 0.030101 0.042087 9.816843 11.047932 3.653777 -4.878861 9.244009 -2.367968 9.158589 -0.000001 503 O 19.063938 8.963180 4.859222 -0.564736 35.782450 0.50593193E+03 0.11945773E+05 8.531703 6.873559 0.549380 2.237165 0.997845 26.963989 69.609213 0.740767 0.350189 -1.149274 -0.021650 0.004469 -0.011068 0.024723 -0.004926 0.006059 -0.048470 0.080542 -0.020927 -0.072590 0.025498 0.047092 10.058425 14.366220 -0.575368 5.096907 6.653392 0.853664 9.155663 -0.000001 504 O 27.351308 8.130006 21.248781 -0.511290 31.676934 0.40577784E+03 0.90800800E+04 7.898349 6.131879 0.719478 2.319264 0.998037 25.498491 64.386515 0.787725 0.347480 -1.149838 0.020348 0.001443 0.016144 0.026015 0.054648 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0.997862 26.930729 69.489698 0.741446 0.350132 -1.149358 0.016684 0.017713 -0.010733 0.026595 0.038690 -0.045817 0.018627 -0.031338 -0.020377 -0.073781 0.025038 0.048743 10.039411 9.064919 3.620646 -1.805492 11.916062 -4.828540 9.137253 -0.000001 508 O 13.215131 6.629266 21.248781 -0.509584 31.640819 0.40522283E+03 0.90644575E+04 7.891770 6.127239 0.719828 2.319524 0.998085 25.484556 64.337616 0.788118 0.347430 -1.149892 -0.008498 -0.018313 0.017771 0.026896 -0.039982 0.001403 0.002392 -0.079986 0.099509 -0.073182 0.032824 0.040358 9.864801 7.722755 1.074226 3.072828 5.045300 0.407348 16.826348 -0.000001 509 O 11.918925 5.910698 22.733986 -0.665535 41.219083 0.55165119E+03 0.13321002E+05 9.382626 7.126946 0.573929 2.204353 0.998639 28.816570 75.433827 0.734616 0.345282 -1.152388 0.064890 -0.002847 -0.021564 0.068439 -0.005552 -0.010848 -0.000904 -0.023692 -0.251359 -0.084826 0.029834 0.054992 11.764409 19.956642 5.016556 2.306281 7.247810 0.448516 8.088773 0.000000 510 O 20.179508 14.127237 4.963270 -0.557188 34.254712 0.47452224E+03 0.11035920E+05 8.285353 6.650732 0.554674 2.241169 0.997911 26.753454 68.745916 0.753426 0.349553 -1.148767 -0.023542 0.001685 -0.015016 0.027974 -0.029631 0.019866 0.040304 0.063701 0.016280 -0.072116 0.030299 0.041816 9.818380 12.860661 -2.608794 4.491102 7.434092 -3.041962 9.160387 -0.000001 511 O 9.924993 5.730197 20.644630 -1.050151 59.774245 0.13199255E+04 0.39371355E+05 11.478054 10.605826 0.107420 1.948174 0.999115 37.639221 107.094338 0.642546 0.319574 -1.182938 -0.000767 -0.000751 -0.018716 0.018747 -0.000653 0.000785 0.000513 -0.000682 -0.028124 -0.009440 0.004016 0.005424 12.952162 13.223961 0.000975 -0.000364 13.223166 -0.000334 12.409357 -0.000000 512 O 19.849998 11.460401 6.659648 -1.050151 59.774259 0.13199260E+04 0.39371371E+05 11.478055 10.605827 0.107422 1.948174 0.999115 37.639225 107.094347 0.642546 0.319574 -1.182938 -0.001034 -0.000288 -0.018716 0.018747 -0.000622 0.000837 0.000423 -0.000790 -0.028124 -0.009440 0.004016 0.005424 12.952162 13.224210 0.000836 -0.000476 13.222931 -0.000145 12.409346 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000015 The total net atomic charge of the unit cell is 0.000008 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= 995308 The rms potential error without charges in kcal/mol is= 4.35967 The rms potential error with partial charges in kcal/mol is= 0.50348 The RRMSE value at monopole order= 0.11549 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.50701 The RRMSE value at monopole order with cloud penetration is= 0.11629 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37999 The RRMSE value at dipole order= 0.08716 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37360 The RRMSE value at dipole order with cloud penetration= 0.08569 ****************************************************** 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.