1000 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 27.033000 0.000000 0.000000 }, { 0.000000 36.130000 0.000000 }, { 0.000000 -11.056478 32.459621 }] Zn 14.411833 12.767781 26.070594 0.962369 Zn 13.564078 13.927092 23.270627 0.962767 Zn 26.678868 21.393407 9.447373 1.006752 Zn 11.453341 13.795172 25.634012 0.977561 Zn 26.916217 0.569587 11.826338 0.930527 Zn 0.303310 -1.415470 9.443153 1.007987 Zn 12.661176 -3.785973 25.315583 0.985346 Zn 24.947404 0.632280 9.360706 0.935058 Zn 26.137667 18.296020 9.840783 0.962369 Zn 26.985422 19.455331 7.040816 0.962767 Zn 13.870632 15.865168 25.677183 1.006752 Zn 2.063159 19.323411 9.404201 0.977561 Zn 13.633283 -4.958652 28.056149 0.930527 Zn 13.213190 -6.943709 25.672963 1.007987 Zn 0.855324 1.742266 9.085773 0.985346 Zn 15.602096 -4.895959 25.590516 0.935058 Zn 0.895333 6.777502 22.618838 0.962369 Zn 0.047578 5.618191 25.418805 0.962767 Zn 13.162368 9.208354 6.782438 1.006752 Zn 24.969841 5.750111 23.055420 0.977561 Zn 13.399717 30.032174 4.403472 0.930527 Zn 13.819810 32.017231 6.786658 1.007987 Zn 26.177676 23.331256 23.373848 0.985346 Zn 11.430904 29.969481 6.869105 0.935058 Zn 12.621167 12.305741 6.389027 0.962369 Zn 13.468922 11.146430 9.188994 0.962767 Zn 0.354132 3.680115 23.012248 1.006752 Zn 15.579659 11.278350 6.825609 0.977561 Zn 0.116783 24.503935 20.633283 0.930527 Zn 26.729690 26.488992 23.016468 1.007987 Zn 14.371824 28.859495 7.144038 0.985346 Zn 2.085596 24.441242 23.098915 0.935058 H 17.409252 6.351515 21.267544 0.291998 H 19.423211 2.656396 15.674751 0.296008 H 16.200877 2.529933 20.744944 0.281234 H 23.510600 26.793715 3.872433 0.279801 H 20.004420 15.682295 31.752001 0.292346 H 24.175612 30.714913 3.116124 0.282571 H 3.365609 25.717685 15.262514 0.288610 H 4.184708 29.667213 14.645781 0.282631 H 7.869306 29.452328 18.946681 0.288892 H 10.924035 6.646822 30.901559 0.280517 H 9.599418 2.560941 30.083577 0.292223 H 5.879677 16.967894 1.863182 0.293639 H 15.627777 11.212818 21.050064 0.114276 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16.265756 0.765187 21.631091 0.272613 C 17.244351 -0.050237 22.273792 -0.200975 C 16.709097 -1.106443 23.101512 -0.076001 C 15.468283 -1.271578 23.374173 -0.028149 C 14.641073 -0.439577 22.737965 -0.068030 C 14.968172 0.649978 21.894014 -0.225940 C 14.965469 -2.368835 24.170732 0.614086 C 25.935460 22.098977 6.645134 0.605276 C 25.408317 23.140489 5.761907 -0.038522 C 25.254229 22.948293 4.427492 -0.065977 C 24.737898 23.882271 3.616002 -0.185921 C 24.283744 25.057439 4.122372 0.282963 C 24.343216 25.248422 5.492168 -0.232835 C 24.951459 24.304493 6.332872 -0.081538 C 23.445721 26.224872 2.116367 0.474712 C 22.853698 27.496218 1.587275 0.005867 C 22.034598 27.449561 0.516108 -0.132362 C 21.342554 28.569189 0.090887 -0.010527 C 21.512861 29.777101 0.779031 -0.100877 C 22.326555 29.860993 1.846952 0.006547 C 22.961830 28.708797 2.333847 -0.205477 C 20.496421 17.538591 31.330026 0.491591 C 18.906880 15.985265 30.158234 0.276365 C 18.604111 16.801797 29.080574 -0.205330 C 17.674175 16.367218 28.100294 -0.097164 C 17.044307 15.161513 28.269084 -0.053727 C 17.384922 14.359071 29.346743 -0.063324 C 18.214835 14.779481 30.284826 -0.199495 C 16.076525 14.723590 27.194670 0.604093 C 22.480643 31.029189 2.638967 0.499994 C 23.816073 32.271217 4.274932 0.283116 C 25.116360 32.344402 4.622250 -0.222146 C 25.546185 33.244819 5.638236 -0.087480 C 24.583810 -2.177395 6.339364 -0.041542 C 23.337589 33.907697 5.923881 -0.065236 C 22.934797 33.039161 4.894911 -0.179267 C 25.078514 -1.271075 7.391056 0.601083 C 1.916640 21.852841 11.058993 0.595848 C 2.495146 22.572469 12.149636 -0.037293 C 1.686859 23.656049 12.574857 -0.083056 C 2.273475 24.458324 13.571368 -0.227588 C 3.508883 24.221993 14.116689 0.288312 C 4.260401 23.105094 13.649271 -0.176063 C 3.652158 22.333161 12.707942 -0.046580 C 5.157896 25.308059 15.518945 0.492663 C 5.333611 26.553494 16.328163 -0.005097 C 4.682116 27.710761 16.012006 -0.173799 C 4.874050 28.878485 16.804346 -0.003691 C 5.741809 28.829370 17.831044 -0.135324 C 6.452777 27.708492 18.151745 -0.007949 C 6.252733 26.541479 17.382776 -0.095218 C 4.198225 30.146777 16.515455 0.498532 C 3.260180 -4.778180 14.558140 0.287837 C 3.108795 31.349819 13.185098 -0.220004 C 2.662751 -3.630807 12.526168 -0.083650 C 1.940969 -2.718560 13.178606 -0.042479 C 1.976112 -2.717743 14.512697 -0.084201 C 2.678970 -3.753164 15.204086 -0.200838 C 1.200265 -1.662332 12.347640 0.603324 C 7.344866 27.646500 19.277769 0.483339 C 8.753285 -6.920213 20.634581 0.277900 C 9.142561 -5.572999 20.699500 -0.220750 C 9.918408 -5.161877 21.783652 -0.084364 C 10.321199 -6.011119 22.728227 -0.050893 C 9.985990 -7.400879 22.650324 -0.078639 C 9.158780 28.303112 21.631091 -0.196486 C 11.126783 -5.511805 23.861067 0.622167 C 12.224323 11.444557 27.396894 0.613663 C 11.672849 10.342660 28.238896 -0.041791 C 12.548719 9.457555 28.879325 -0.084728 C 12.070235 8.487910 29.670366 -0.216048 C 10.786167 8.350964 29.947246 0.280226 C 9.883265 9.194475 29.372711 -0.187996 C 10.375265 10.165097 28.538499 -0.074616 C 9.188517 7.182686 31.394621 0.501543 C 8.977659 5.860273 32.066210 -0.003752 C 9.502099 4.666960 31.636445 -0.194662 C 9.212846 3.473297 32.391456 -0.001403 C 8.447812 14.555695 1.045849 -0.118233 C 7.890933 15.732161 1.428548 -0.005516 C 8.139636 16.925812 0.756309 -0.151020 C 9.850825 2.189008 31.940267 0.476291 C 10.445551 0.806716 29.992690 0.273464 C 10.099529 0.583656 28.665091 -0.215845 C 10.588826 -0.496991 27.963963 -0.088397 C 11.402519 -1.361126 28.596926 -0.036627 C 11.808014 -1.158289 29.885248 -0.085399 C 11.264651 -0.054832 30.611695 -0.195934 C 11.940476 -2.584226 27.856847 0.596404 C 7.096163 15.721875 2.710378 0.494166 C 5.211962 17.018834 3.697151 0.294022 C 4.182005 17.874921 3.294652 -0.211418 C 3.246663 18.212955 4.232735 -0.087121 C 3.557543 18.029666 5.651220 -0.068448 C 4.525324 17.141497 5.988800 -0.068879 C 5.357941 16.679576 4.937108 -0.211984 C 2.581651 18.585882 6.595795 0.624584 C 25.210976 17.105156 7.368334 0.590642 C 24.667612 15.968429 6.625009 -0.035733 C 24.651393 15.952886 5.277934 -0.065717 C 24.289151 14.905991 4.554085 -0.182860 C 23.810666 13.765035 5.196785 0.271996 C 23.753897 13.767441 6.563335 -0.224563 C 24.175612 14.883518 7.261217 -0.071999 C 23.129435 12.427509 3.200519 0.497375 C 22.659061 11.057902 2.811003 -0.006323 C 21.810224 11.012351 1.736590 -0.113289 C 21.296597 9.752883 1.301631 -0.009454 C 21.615587 8.634933 2.015742 -0.142494 C 22.467126 8.727903 3.093077 0.000489 C 23.002380 9.917510 3.488111 -0.185070 C 20.331519 9.722166 0.223971 0.501428 C 19.444837 -2.811825 30.927527 0.270582 C 18.036418 -2.588915 31.145006 -0.180707 C 17.155142 -3.073509 30.290345 -0.088282 C 17.544417 -3.830935 29.184445 -0.047337 C 18.842001 -4.071253 28.976704 -0.077419 C 19.804376 -3.605476 29.830392 -0.210688 C 16.503647 -4.329112 28.259346 0.595511 C 22.732050 7.463399 3.878925 0.493229 C 24.283744 6.293426 5.401281 0.272613 C 23.305149 5.478002 6.043981 -0.200975 C 23.840403 4.421796 6.871702 -0.076001 C 25.081217 4.256661 7.144363 -0.028149 C 25.908427 5.088662 6.508154 -0.068030 C 25.581328 6.178217 5.664204 -0.225940 C 25.584031 3.159404 7.940922 0.614086 C 14.614040 16.570738 22.874944 0.605276 C 15.141183 17.612250 21.991718 -0.038522 C 15.295271 17.420054 20.657303 -0.065977 C 15.811602 18.354032 19.845812 -0.185921 C 16.265756 19.529200 20.352182 0.282963 C 16.206284 19.720183 21.721978 -0.232835 C 15.598041 18.776254 22.562683 -0.081538 C 17.103779 20.696633 18.346178 0.474712 C 17.695802 21.967979 17.817086 0.005867 C 18.514902 21.921322 16.745918 -0.132362 C 19.206947 23.040950 16.320697 -0.010527 C 19.036639 24.248862 17.008841 -0.100877 C 18.222945 24.332754 18.076763 0.006547 C 17.587670 23.180558 18.563657 -0.205477 C 20.053079 23.066830 15.100216 0.491591 C 21.642620 21.513504 13.928423 0.276365 C 21.945389 22.330036 12.850764 -0.205330 C 22.875325 21.895457 11.870483 -0.097164 C 23.505194 20.689752 12.039273 -0.053727 C 23.164578 19.887310 13.116933 -0.063324 C 22.334665 20.307720 14.055016 -0.199495 C 24.472975 20.251829 10.964860 0.604093 C 18.068857 25.500950 18.868778 0.499994 C 16.733427 26.742978 20.504743 0.283116 C 15.433140 26.816163 20.852061 -0.222146 C 15.003315 27.716580 21.868047 -0.087480 C 15.965690 -7.705634 22.569174 -0.041542 C 17.211911 28.379458 22.153691 -0.065236 C 17.614703 27.510922 21.124721 -0.179267 C 15.470986 -6.799314 23.620866 0.601083 C 11.599860 16.324602 27.288803 0.595848 C 11.021354 17.044230 28.379447 -0.037293 C 11.829641 18.127810 28.804668 -0.083056 C 11.243025 18.930085 29.801178 -0.227588 C 10.007617 18.693754 30.346500 0.288312 C 9.256099 17.576855 29.879081 -0.176063 C 9.864342 16.804922 28.937752 -0.046580 C 8.358604 19.779820 31.748755 0.492663 C 8.182889 32.081733 0.098353 -0.005097 C 8.834384 22.182522 32.241817 -0.173799 C 8.642450 34.406724 0.574535 -0.003691 C 7.774691 34.357609 1.601233 -0.135324 C 7.063723 33.236731 1.921934 -0.007949 C 7.263767 32.069718 1.152966 -0.095218 C 9.318275 35.675016 0.285645 0.498532 C 10.256320 -10.306419 30.787951 0.287837 C 10.407705 25.821580 29.414909 -0.220004 C 10.853750 -9.159046 28.755978 -0.083650 C 11.575531 -8.246799 29.408417 -0.042479 C 11.540388 -8.245982 30.742507 -0.084201 C 10.837530 -9.281403 31.433897 -0.200838 C 12.316235 -7.190571 28.577450 0.603324 C 6.171634 33.174739 3.047958 0.483339 C 4.763215 -1.391974 4.404771 0.277900 C 4.373939 -0.044760 4.469690 -0.220750 C 3.598092 0.366362 5.553841 -0.084364 C 3.195301 -0.482880 6.498416 -0.050893 C 3.530510 -1.872640 6.420513 -0.078639 C 4.357720 33.831351 5.401281 -0.196486 C 2.389717 0.016434 7.631257 0.622167 C 1.292177 16.972796 11.167083 0.613663 C 1.843651 15.870899 12.009086 -0.041791 C 0.967781 14.985794 12.649514 -0.084728 C 1.446266 14.016149 13.440555 -0.216048 C 2.730333 13.879203 13.717436 0.280226 C 3.633235 14.722714 13.142901 -0.187996 C 3.141235 15.693336 12.308688 -0.074616 C 4.327983 12.710925 15.164810 0.501543 C 4.538841 11.388512 15.836400 -0.003752 C 4.014401 10.195199 15.406635 -0.194662 C 4.303654 9.001536 16.161645 -0.001403 C 5.068687 9.027456 17.275659 -0.118233 C 5.625567 10.203922 17.658358 -0.005516 C 5.376864 11.397573 16.986120 -0.151020 C 3.665675 7.717247 15.710457 0.476291 C 3.070949 6.334955 13.762879 0.273464 C 3.416971 6.111895 12.435281 -0.215845 C 2.927674 5.031248 11.734153 -0.088397 C 2.113981 4.167113 12.367116 -0.036627 C 1.708486 4.369950 13.655438 -0.085399 C 2.251849 5.473407 14.381884 -0.195934 C 1.576024 2.944013 11.627036 0.596404 C 6.420337 10.193636 18.940189 0.494166 C 8.304538 11.490595 19.926961 0.294022 C 9.334495 12.346682 19.524462 -0.211418 C 10.269837 12.684716 20.462545 -0.087121 C 9.958957 12.501427 21.881031 -0.068448 C 8.991176 11.613258 22.218611 -0.068879 C 8.158559 11.151337 21.166919 -0.211984 C 10.934849 13.057643 22.825605 0.624584 C 1.822024 7.968366 25.091287 0.590642 C 2.365388 9.105093 25.834612 -0.035733 C 2.381607 9.120636 27.181687 -0.065717 C 2.743850 10.167531 27.905536 -0.182860 C 3.222334 11.308487 27.262836 0.271996 C 3.279103 11.306081 25.896286 -0.224563 C 2.857388 10.190004 25.198404 -0.071999 C 3.903565 12.646013 29.259102 0.497375 C 4.373939 14.015620 29.648618 -0.006323 C 5.222776 14.061171 30.723031 -0.113289 C 5.736403 15.320639 31.157990 -0.009454 C 5.417413 16.438589 30.443879 -0.142494 C 4.565874 16.345619 29.366544 0.000489 C 4.030620 15.156012 28.971510 -0.185070 C 6.701481 15.351356 32.235650 0.501428 C 7.588163 27.885347 1.532094 0.270582 C 8.996582 27.662437 1.314615 -0.180707 C 9.877858 28.147031 2.169276 -0.088282 C 9.488583 28.904457 3.275176 -0.047337 C 8.190999 29.144775 3.482917 -0.077419 C 7.228624 28.678998 2.629229 -0.210688 C 10.529353 29.402634 4.200275 0.595511 C 4.300950 17.610123 28.580696 0.493229 C 2.749256 18.780096 27.058340 0.272613 C 3.727851 19.595520 26.415640 -0.200975 C 3.192597 20.651726 25.587919 -0.076001 C 1.951783 20.816861 25.315258 -0.028149 C 1.124573 19.984860 25.951467 -0.068030 C 1.451672 18.895305 26.795417 -0.225940 C 1.448969 21.914118 24.518699 0.614086 C 12.418960 8.502784 9.584677 0.605276 C 11.891817 7.461272 10.467903 -0.038522 C 11.737729 7.653468 11.802318 -0.065977 C 11.221398 6.719490 12.613809 -0.185921 C 10.767244 5.544322 12.107439 0.282963 C 10.826717 5.353339 10.737643 -0.232835 C 11.434959 6.297268 9.896938 -0.081538 C 9.929221 4.376889 14.113443 0.474712 C 9.337198 3.105543 14.642535 0.005867 C 8.518098 3.152200 15.713703 -0.132362 C 7.826053 2.032572 16.138924 -0.010527 C 7.996361 0.824660 15.450780 -0.100877 C 8.810055 0.740768 14.382858 0.006547 C 9.445330 1.892964 13.895964 -0.205477 C 6.979921 2.006692 17.359405 0.491591 C 5.390380 3.560018 18.531198 0.276365 C 5.087611 2.743486 19.608857 -0.205330 C 4.157675 3.178065 20.589138 -0.097164 C 3.527807 4.383770 20.420348 -0.053727 C 3.868422 5.186212 19.342688 -0.063324 C 4.698335 4.765802 18.404605 -0.199495 C 2.560025 4.821693 21.494761 0.604093 C 8.964143 -0.427428 13.590843 0.499994 C 10.299573 -1.669456 11.954878 0.283116 C 11.599860 -1.742641 11.607560 -0.222146 C 12.029685 -2.643058 10.591574 -0.087480 C 11.067310 -3.350844 9.890447 -0.041542 C 9.821089 -3.305936 10.305930 -0.065236 C 9.418297 -2.437400 11.334900 -0.179267 C 11.562014 31.872836 8.838755 0.601083 C 15.433140 8.748920 5.170818 0.595848 C 16.011646 8.029292 4.080174 -0.037293 C 15.203359 6.945712 3.654953 -0.083056 C 15.789975 6.143437 2.658443 -0.227588 C 17.025383 6.379768 2.113121 0.288312 C 17.776901 7.496667 2.580540 -0.176063 C 17.168658 8.268600 3.521869 -0.046580 C 18.674396 5.293702 0.710866 0.492663 C 18.850111 -7.008211 32.361268 -0.005097 C 18.198616 2.891000 0.217804 -0.173799 C 18.390550 -9.333202 31.885086 -0.003691 C 19.258309 -9.284087 30.858388 -0.135324 C 19.969277 -8.163209 30.537687 -0.007949 C 19.769233 -6.996196 31.306655 -0.095218 C 17.714725 -10.601494 32.173976 0.498532 C 16.776680 35.379941 1.671670 0.287837 C 16.625295 -0.748058 3.044712 -0.220004 C 16.179251 34.232568 3.703643 -0.083650 C 15.457469 33.320321 3.051204 -0.042479 C 15.492612 33.319504 1.717114 -0.084201 C 16.195470 34.354925 1.025724 -0.200838 C 14.716765 32.264093 3.882171 0.603324 C 20.861366 -8.101217 29.411663 0.483339 C 22.269785 26.465496 28.054850 0.277900 C 22.659061 25.118282 27.989931 -0.220750 C 23.434908 24.707160 26.905780 -0.084364 C 23.837699 25.556402 25.961205 -0.050893 C 23.502490 26.946162 26.039108 -0.078639 C 22.675280 -8.757829 27.058340 -0.196486 C 24.643283 25.057088 24.828364 0.622167 C 25.740823 8.100726 21.292538 0.613663 C 25.189349 9.202623 20.450535 -0.041791 C 26.065219 10.087728 19.810107 -0.084728 C 25.586735 11.057373 19.019066 -0.216048 C 24.302667 11.194319 18.742185 0.280226 C 23.399765 10.350808 19.316720 -0.187996 C 23.891765 9.380186 20.150933 -0.074616 C 22.705017 12.362597 17.294811 0.501543 C 22.494159 13.685010 16.623221 -0.003752 C 23.018600 14.878323 17.052986 -0.194662 C 22.729346 16.071986 16.297976 -0.001403 C 21.964313 16.046066 15.183962 -0.118233 C 21.407433 14.869600 14.801263 -0.005516 C 21.656136 13.675949 15.473501 -0.151020 C 23.367325 17.356275 16.749164 0.476291 C 23.962051 18.738567 18.696742 0.273464 C 23.616029 18.961627 20.024340 -0.215845 C 24.105326 20.042274 20.725468 -0.088397 C 24.919019 20.906409 20.092505 -0.036627 C 25.324514 20.703572 18.804183 -0.085399 C 24.781151 19.600115 18.077737 -0.195934 C 25.456976 22.129509 20.832585 0.596404 C 20.612662 14.879886 13.519432 0.494166 C 18.728462 13.582927 12.532660 0.294022 C 17.698505 12.726840 12.935159 -0.211418 C 16.763163 12.388806 11.997076 -0.087121 C 17.074043 12.572095 10.578590 -0.068448 C 18.041824 13.460264 10.241010 -0.068879 C 18.874441 13.922185 11.292702 -0.211984 C 16.098152 12.015879 9.634016 0.624584 C 11.694476 13.496605 8.861477 0.590642 C 11.151113 14.633332 9.604802 -0.035733 C 11.134893 14.648875 10.951876 -0.065717 C 10.772651 15.695770 11.675726 -0.182860 C 10.294166 16.836726 11.033025 0.271996 C 10.237397 16.834320 9.666475 -0.224563 C 10.659112 15.718243 8.968593 -0.071999 C 9.612935 18.174252 13.029292 0.497375 C 9.142561 19.543859 13.418807 -0.006323 C 8.293724 19.589410 14.493221 -0.113289 C 7.780097 20.848878 14.928180 -0.009454 C 8.099087 21.966828 14.214068 -0.142494 C 8.950626 21.873858 13.136733 0.000489 C 9.485880 20.684251 12.741700 -0.185070 C 6.815019 20.879595 16.005839 0.501428 C 5.928337 22.357108 17.761905 0.270582 C 4.519918 22.134198 17.544425 -0.180707 C 3.638642 22.618792 18.399087 -0.088282 C 4.027917 23.376218 19.504986 -0.047337 C 5.325501 23.616536 19.712728 -0.077419 C 6.287876 23.150759 18.859040 -0.210688 C 2.987147 23.874395 20.430085 0.595511 C 9.215550 23.138362 12.350886 0.493229 C 10.767244 24.308335 10.828530 0.272613 C 9.788649 25.123759 10.185829 -0.200975 C 10.323903 26.179965 9.358109 -0.076001 C 11.564717 26.345100 9.085448 -0.028149 C 12.391927 25.513099 9.721656 -0.068030 C 12.064828 24.423544 10.565607 -0.225940 C 12.067531 27.442357 8.288889 0.614086 C 1.097540 2.974545 25.814487 0.605276 C 1.624683 1.933033 26.697714 -0.038522 C 1.778771 2.125229 28.032129 -0.065977 C 2.295102 1.191251 28.843619 -0.185921 C 2.749256 0.016083 28.337249 0.282963 C 2.689784 -0.174900 26.967453 -0.232835 C 2.081541 0.769029 26.126749 -0.081538 C 3.587279 -1.151350 30.343254 0.474712 C 4.179302 -2.422696 30.872346 0.005867 C 4.998402 -2.376039 31.943513 -0.132362 C 5.690447 -3.495667 32.368734 -0.010527 C 5.520139 -4.703579 31.680590 -0.100877 C 4.706445 -4.787471 30.612669 0.006547 C 4.071170 -3.635275 30.125774 -0.205477 C 6.536579 7.534931 1.129595 0.491591 C 8.126120 9.088257 2.301387 0.276365 C 8.428889 8.271725 3.379047 -0.205330 C 9.358825 8.706304 4.359327 -0.097164 C 9.988694 9.912009 4.190537 -0.053727 C 9.648078 10.714451 3.112878 -0.063324 C 8.818165 10.294041 2.174795 -0.199495 C 10.956475 10.349932 5.264951 0.604093 C 4.552357 -5.955667 29.820654 0.499994 C 3.216927 -7.197695 28.184689 0.283116 C 1.916640 -7.270880 27.837371 -0.222146 C 1.486815 -8.171297 26.821385 -0.087480 C 2.449190 -8.879083 26.120257 -0.041542 C 3.695411 -8.834175 26.535740 -0.065236 C 4.098203 -7.965639 27.564710 -0.179267 C 1.954486 26.344597 25.068565 0.601083 C 25.116360 3.220681 21.400628 0.595848 C 24.537854 2.501053 20.309985 -0.037293 C 25.346141 1.417473 19.884764 -0.083056 C 24.759525 0.615198 18.888253 -0.227588 C 23.524117 0.851529 18.342932 0.288312 C 22.772599 1.968428 18.810350 -0.176063 C 23.380842 2.740361 19.751679 -0.046580 C 21.875104 -0.234537 16.940676 0.492663 C 21.699389 -1.479972 16.131458 -0.005097 C 22.350884 -2.637239 16.447615 -0.173799 C 22.158950 -3.804963 15.655275 -0.003691 C 21.291191 -3.755848 14.628577 -0.135324 C 20.580223 -2.634970 14.307876 -0.007949 C 20.780267 -1.467957 15.076845 -0.095218 C 22.834775 -5.073255 15.944166 0.498532 C 23.772820 29.851702 17.901481 0.287837 C 23.924205 -6.276297 19.274523 -0.220004 C 24.370249 28.704329 19.933453 -0.083650 C 25.092031 27.792082 19.281015 -0.042479 C 25.056888 27.791265 17.946924 -0.084201 C 24.354030 28.826686 17.255535 -0.200838 C 25.832735 26.735854 20.111981 0.603324 C 19.688134 -2.572978 13.181852 0.483339 C 18.279715 31.993735 11.825040 0.277900 C 17.890439 30.646521 11.760121 -0.220750 C 17.114592 30.235399 10.675969 -0.084364 C 16.711801 31.084641 9.731394 -0.050893 C 17.047010 32.474401 9.809297 -0.078639 C 17.874220 -3.229590 10.828530 -0.196486 C 15.906217 30.585327 8.598554 0.622167 C 14.808677 13.628965 5.062727 0.613663 C 15.360151 14.730862 4.220725 -0.041791 C 14.484281 15.615967 3.580296 -0.084728 C 14.962766 16.585612 2.789255 -0.216048 C 16.246833 16.722558 2.512375 0.280226 C 17.149735 15.879047 3.086910 -0.187996 C 16.657735 14.908425 3.921122 -0.074616 C 17.844483 17.890836 1.065000 0.501543 C 18.055341 19.213249 0.393411 -0.003752 C 17.530901 20.406562 0.823176 -0.194662 C 17.820154 21.600225 0.068165 -0.001403 C 18.585188 10.517827 31.413772 -0.118233 C 19.142067 9.341361 31.031073 -0.005516 C 18.893364 8.147710 31.703312 -0.151020 C 17.182175 22.884514 0.519354 0.476291 C 16.587449 24.266806 2.466931 0.273464 C 16.933471 24.489866 3.794530 -0.215845 C 16.444174 25.570513 4.495658 -0.088397 C 15.630481 26.434648 3.862695 -0.036627 C 15.224986 26.231811 2.574373 -0.085399 C 15.768349 25.128354 1.847926 -0.195934 C 15.092524 27.657748 4.602774 0.596404 C 19.936838 9.351647 29.749243 0.494166 C 21.821038 8.054688 28.762470 0.294022 C 22.850995 7.198601 29.164969 -0.211418 C 23.786337 6.860567 28.226886 -0.087121 C 23.475457 7.043856 26.808401 -0.068448 C 22.507676 7.932025 26.470821 -0.068879 C 21.675059 8.393946 27.522513 -0.211984 C 24.451349 6.487640 25.863826 0.624584 N 17.222724 7.046347 20.758252 -0.429771 N 20.155805 3.140363 15.625412 -0.415684 N 16.736130 1.832718 20.795581 -0.410631 N 23.721457 26.090865 3.389109 -0.386344 N 19.826002 16.310639 31.163184 -0.432387 N 23.510600 31.264743 3.288160 -0.386765 N 3.968444 25.135268 14.993099 -0.382085 N 3.911675 30.313787 15.175522 -0.421160 N 7.977438 28.829694 19.556922 -0.408595 N 10.350936 7.305045 30.776590 -0.417743 N 9.920570 1.939552 30.615915 -0.414817 N 6.044579 16.613063 2.650328 -0.435881 N 23.326776 12.574586 4.528442 -0.429771 N 20.393695 -2.387876 31.855223 -0.415684 N 23.813370 7.360957 4.565770 -0.410631 N 16.828042 20.562626 19.618920 -0.386344 N 20.723498 21.838878 14.933373 -0.432387 N 17.038900 25.736504 19.517970 -0.386765 N 9.548056 19.607029 31.222909 -0.382085 N 9.604825 24.785548 31.405333 -0.421160 N 5.539062 34.357933 3.327111 -0.408595 N 3.165564 12.833284 14.546779 -0.417743 N 3.595930 7.467791 14.386104 -0.414817 N 7.471921 11.084824 18.880139 -0.435881 N 3.706224 12.498936 27.931179 -0.429771 N 6.639305 27.461398 0.604398 -0.415684 N 3.219630 17.712565 27.893851 -0.410631 N 10.204958 4.510896 12.840701 -0.386344 N 6.309502 3.234644 17.526248 -0.432387 N 9.994100 -0.662982 12.941651 -0.386765 N 17.484944 5.466493 1.236712 -0.382085 N 17.428175 0.287974 1.054288 -0.421160 N 21.493938 -9.284411 29.132510 -0.408595 N 23.867436 12.240238 17.912842 -0.417743 N 23.437070 17.605731 18.073517 -0.414817 N 19.561079 13.988698 13.579482 -0.435881 N 9.810276 18.027175 11.701369 -0.429771 N 6.877195 21.933159 16.834209 -0.415684 N 10.296870 23.240804 11.664040 -0.410631 N 3.311543 -1.017343 29.070512 -0.386344 N 7.206998 8.762883 1.296437 -0.432387 N 3.522400 -6.191221 29.171461 -0.386765 N 23.064556 -0.061746 17.466522 -0.382085 N 23.121325 -5.240265 17.284099 -0.421160 N 19.055562 -3.756172 12.902699 -0.408595 N 16.682064 17.768477 1.683031 -0.417743 N 17.112430 23.133970 1.843706 -0.414817 N 20.988421 8.460459 29.809293 -0.435881 O 15.332036 11.551103 24.884195 -0.545189 O 14.843820 12.559737 22.911623 -0.570869 O 25.192053 1.113068 12.514482 -0.537732 O 23.679016 0.834755 10.827231 -0.564114 O 13.682212 -2.455156 24.365815 -0.572930 O 15.808898 -3.153226 24.673532 -0.541814 O 17.287603 7.764341 18.598389 -0.466806 O 21.072223 5.054719 16.309012 -0.478962 O 18.679803 1.063073 20.127562 -0.499233 O 26.207142 22.415506 7.870160 -0.590042 O 26.252557 21.000559 6.131947 -0.528476 O 15.661569 15.556771 26.371494 -0.572805 O 15.657243 13.525451 27.307305 -0.539284 O 24.229678 -0.588559 8.013631 -0.506128 O 26.330142 -1.279909 7.647162 -0.585311 O 23.726864 25.331842 1.291893 -0.498857 O 20.293673 18.489940 30.638312 -0.444236 O 21.499345 31.824150 2.677919 -0.531075 O 0.897496 22.183740 10.419538 -0.523601 O 2.608684 20.685066 10.657143 -0.615295 O 0.599592 -0.787824 12.986770 -0.505295 O 1.424639 -1.678471 11.143388 -0.556889 O 11.467399 -6.397893 24.734556 -0.618843 O 11.485511 -4.348838 23.934426 -0.514508 O 6.089994 24.508865 15.340741 -0.477614 O 3.884642 -5.183616 17.333113 -0.449724 O 7.584108 26.611569 19.933778 -0.471460 O 13.450539 11.534987 27.214146 -0.539657 O 11.353860 12.181458 26.853195 -0.573894 O 11.734214 -2.626884 26.620135 -0.543237 O 12.568723 -3.419898 28.566414 -0.544651 O 1.492222 19.090837 6.131622 -0.576557 O 2.841168 18.466049 7.764341 -0.534375 O 8.335085 8.014307 31.359889 -0.468468 O 10.304439 12.478750 0.330439 -0.461557 O 7.342163 15.045874 3.660796 -0.443853 O 13.338893 14.060491 25.178603 -1.044302 O 26.752127 0.458944 9.930047 -1.023869 O 25.217464 17.079342 8.654384 -0.545189 O 25.705680 18.087976 6.681813 -0.570869 O 15.357447 -4.415171 28.744293 -0.537732 O 16.870484 -4.693484 27.057042 -0.564114 O 26.867288 3.073083 8.136004 -0.572930 O 24.740602 2.375013 8.443721 -0.541814 O 23.261897 13.292580 2.368579 -0.466806 O 19.477276 10.582958 0.079201 -0.478962 O 21.869697 6.591312 3.897751 -0.499233 O 14.342358 16.887267 24.099970 -0.590042 O 14.296943 15.472320 22.361758 -0.528476 O 24.887931 21.085010 10.141684 -0.572805 O 24.892257 19.053690 11.077495 -0.539284 O 16.319822 -6.116798 24.243442 -0.506128 O 14.219358 -6.808148 23.876973 -0.585311 O 16.822636 19.803603 17.521703 -0.498857 O 20.255827 24.018179 14.408501 -0.444236 O 19.050155 26.295911 18.907729 -0.531075 O 12.619004 16.655501 26.649349 -0.523601 O 10.907816 15.156827 26.886953 -0.615295 O 12.916908 -6.316063 29.216580 -0.505295 O 12.091861 -7.206710 27.373198 -0.556889 O 2.049101 -0.869654 8.504745 -0.618843 O 2.030989 1.179401 7.704616 -0.514508 O 7.426506 18.980626 31.570552 -0.477614 O 9.631858 0.344623 1.103303 -0.449724 O 5.932392 32.139808 3.703967 -0.471460 O 0.065961 17.063226 10.984336 -0.539657 O 2.162640 17.709697 10.623385 -0.573894 O 1.782286 2.901355 10.390325 -0.543237 O 0.947777 2.108341 12.336604 -0.544651 O 12.024278 13.562598 22.361433 -0.576557 O 10.675332 12.937810 23.994152 -0.534375 O 5.181415 13.542546 15.130079 -0.468468 O 3.212061 6.950511 16.560249 -0.461557 O 6.174337 9.517635 19.890607 -0.443853 O 0.177607 19.588730 8.948793 -1.044302 O 13.797373 -5.069295 26.159858 -1.023869 O 1.815536 7.994180 23.805237 -0.545189 O 1.327320 6.985546 25.777808 -0.570869 O 11.675553 29.488693 3.715328 -0.537732 O 10.162516 29.767006 5.402579 -0.564114 O 0.165712 22.000439 24.323617 -0.572930 O 2.292398 22.698509 24.015900 -0.541814 O 3.771104 11.780942 30.091042 -0.466806 O 7.555724 14.490564 32.380420 -0.478962 O 5.163303 18.482210 28.561870 -0.499233 O 12.690642 8.186255 8.359651 -0.590042 O 12.736057 9.601202 10.097863 -0.528476 O 2.145069 3.988512 22.317937 -0.572805 O 2.140743 6.019832 21.382126 -0.539284 O 10.713178 31.190320 8.216179 -0.506128 O 12.813642 31.881670 8.582648 -0.585311 O 10.210364 5.269919 14.937918 -0.498857 O 6.777173 1.055343 18.051120 -0.444236 O 7.982845 -1.222389 13.551892 -0.531075 O 14.413996 8.418021 5.810272 -0.523601 O 16.125185 9.916695 5.572668 -0.615295 O 14.116092 31.389585 3.243041 -0.505295 O 14.941139 32.280232 5.086423 -0.556889 O 24.983899 25.943176 23.954876 -0.618843 O 25.002011 23.894121 24.755005 -0.514508 O 19.606494 6.092896 0.889069 -0.477614 O 17.401142 24.728899 31.356318 -0.449724 O 21.100608 -7.066286 28.755654 -0.471460 O 26.967039 8.010296 21.475285 -0.539657 O 24.870360 7.363825 21.836236 -0.573894 O 25.250714 22.172167 22.069296 -0.543237 O 26.085223 22.965181 20.123017 -0.544651 O 15.008722 11.510924 10.098188 -0.576557 O 16.357668 12.135712 8.465469 -0.534375 O 21.851585 11.530976 17.329542 -0.468468 O 23.820939 18.123011 15.899372 -0.461557 O 20.858663 15.555887 12.569014 -0.443853 O 26.855393 5.484792 23.510828 -1.044302 O 13.235627 30.142817 6.299763 -1.023869 O 11.700964 13.522419 7.575426 -0.545189 O 12.189180 12.513785 9.547998 -0.570869 O 1.840947 23.960454 19.945139 -0.537732 O 3.353984 24.238767 21.632390 -0.564114 O 13.350788 27.528678 8.093806 -0.572930 O 11.224102 28.226748 7.786089 -0.541814 O 9.745397 17.309181 13.861232 -0.466806 O 5.960777 20.018803 16.150609 -0.478962 O 8.353197 24.010449 12.332059 -0.499233 O 0.825858 2.658016 24.589461 -0.590042 O 0.780443 4.072963 26.327674 -0.528476 O 11.371431 9.516751 6.088127 -0.572805 O 11.375757 11.548071 5.152316 -0.539284 O 2.803322 25.662081 24.445990 -0.506128 O 0.702858 26.353431 24.812459 -0.585311 O 3.306136 -0.258320 31.167728 -0.498857 O 6.739327 6.583582 1.821309 -0.444236 O 5.533655 -6.750628 29.781702 -0.531075 O 26.135504 2.889782 22.040083 -0.523601 O 24.424315 4.388456 21.802478 -0.615295 O 26.433408 25.861346 19.472851 -0.505295 O 25.608361 26.751993 21.316233 -0.556889 O 15.565601 31.471415 7.725065 -0.618843 O 15.547489 29.422360 8.525195 -0.514508 O 20.943006 0.564657 17.118880 -0.477614 O 23.148358 30.257138 15.126508 -0.449724 O 19.448892 -1.538047 12.525843 -0.471460 O 13.582461 13.538535 5.245475 -0.539657 O 15.679140 12.892064 5.606426 -0.573894 O 15.298786 27.700406 5.839486 -0.543237 O 14.464277 28.493420 3.893207 -0.544651 O 25.540778 5.982685 26.327999 -0.576557 O 24.191832 6.607473 24.695280 -0.534375 O 18.697915 17.059215 1.099732 -0.468468 O 16.728561 12.594772 32.129182 -0.461557 O 19.690837 10.027648 28.798825 -0.443853 O 13.694107 11.013031 7.281018 -1.044302 O 0.280873 24.614578 22.529574 -1.023869 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 14.411833 12.767781 26.070594 0.962369 85.288895 0.17008201E+04 0.53094775E+05 16.174780 13.744831 0.000199 1.880564 0.998262 45.197386 124.095814 0.471043 0.416535 -1.127085 0.012215 -0.026620 0.013224 0.032135 -0.056467 0.044849 -0.048233 -0.026353 -0.036166 -0.055534 -0.046367 0.101902 19.879926 18.755441 1.647609 -0.039363 19.834348 2.680532 21.049989 0.000000 2 Zn 13.564078 13.927092 23.270627 0.962767 89.204117 0.16861099E+04 0.52569339E+05 16.617565 13.672281 -0.005124 1.874825 0.998563 45.441120 125.058740 0.472533 0.415745 -1.126591 0.017834 -0.013992 -0.042050 0.047771 0.004452 -0.020135 0.008547 -0.004904 0.285058 -0.055724 -0.042472 0.098196 20.907529 21.694472 1.847998 1.621425 22.332276 0.095203 18.695840 0.000001 3 Zn 26.678868 21.393407 9.447373 1.006752 87.945853 0.15830694E+04 0.48586155E+05 16.453110 13.270765 0.018926 1.890189 0.998812 44.435752 121.344787 0.478377 0.417180 -1.125589 -0.018876 0.039948 0.007453 0.044807 -0.028811 -0.002866 0.014882 -0.093094 -0.119993 -0.042180 -0.034515 0.076695 21.100009 22.381620 2.146426 4.826517 17.379527 0.345440 23.538882 -0.000000 4 Zn 11.453341 13.795172 25.634012 0.977561 85.548081 0.16673639E+04 0.51821371E+05 16.308759 13.694475 0.065988 1.896795 0.998475 45.112952 123.816471 0.467236 0.421786 -1.122935 -0.054554 -0.027061 0.022377 0.064878 0.026810 -0.038162 -0.007949 0.169543 -0.147838 -0.064855 -0.057524 0.122379 20.364171 15.590981 0.305631 0.359947 20.108422 5.759450 25.393112 0.000001 5 Zn 26.916217 0.569587 11.826338 0.930527 89.129955 0.17660883E+04 0.55681126E+05 16.637403 13.993942 0.032727 1.878599 0.998789 46.136469 127.507930 0.467209 0.415814 -1.127019 0.003127 0.037348 0.034369 0.050852 -0.023256 -0.007075 0.022017 0.009384 0.280430 -0.071466 -0.026077 0.097543 20.278841 21.524366 -2.897407 0.740560 20.565521 -1.012751 18.746635 -0.000002 6 Zn 0.303310 -1.415470 9.443153 1.007987 82.148259 0.16312528E+04 0.50506484E+05 16.047061 13.651798 0.119142 1.905699 0.999697 45.051971 124.088539 0.461733 0.428440 -1.116684 0.051369 -0.056919 -0.031465 0.082877 -0.007128 -0.028586 0.009551 -0.129883 -0.247607 -0.094324 -0.012945 0.107270 19.545931 18.080063 -1.365106 5.361074 14.349697 -0.396443 26.208031 -0.000006 7 Zn 12.661176 -3.785973 25.315583 0.985346 84.057069 0.16684775E+04 0.51823902E+05 16.058764 13.633955 -0.016872 1.882072 0.998020 44.634688 122.152011 0.472000 0.417787 -1.126497 -0.004910 0.017794 -0.011522 0.021760 -0.058354 0.035782 -0.039246 -0.044786 -0.080806 -0.055768 -0.042393 0.098161 19.865194 18.427674 2.823076 0.807963 19.799266 3.423382 21.368643 -0.000001 8 Zn 24.947404 0.632280 9.360706 0.935058 88.214055 0.17894368E+04 0.56623705E+05 16.623050 14.144365 -0.020949 1.861885 0.998709 46.249191 128.207623 0.461681 0.419258 -1.124281 -0.033135 0.034668 -0.016677 0.050773 -0.012059 0.032538 0.015982 0.158065 -0.137610 -0.072826 -0.036429 0.109255 20.385716 16.811386 -0.858297 -1.432801 18.785732 3.244626 25.560030 -0.000003 9 Zn 26.137667 18.296020 9.840783 0.962369 85.288890 0.17008202E+04 0.53094780E+05 16.174781 13.744831 0.000199 1.880564 0.998262 45.197385 124.095813 0.471043 0.416535 -1.127085 -0.012215 -0.026620 0.013224 0.032135 0.056467 -0.044849 -0.048233 -0.026353 -0.036166 -0.055534 -0.046367 0.101902 19.879926 18.755436 -1.647598 0.039364 19.834348 2.680539 21.049995 0.000000 10 Zn 26.985422 19.455331 7.040816 0.962767 89.204115 0.16861103E+04 0.52569351E+05 16.617565 13.672282 -0.005124 1.874825 0.998563 45.441119 125.058738 0.472533 0.415745 -1.126591 -0.017834 -0.013992 -0.042050 0.047771 -0.004452 0.020135 0.008547 -0.004904 0.285058 -0.055724 -0.042472 0.098196 20.907527 21.694472 -1.847994 -1.621428 22.332277 0.095199 18.695832 0.000001 11 Zn 13.870632 15.865168 25.677183 1.006752 87.945849 0.15830697E+04 0.48586165E+05 16.453110 13.270766 0.018925 1.890189 0.998812 44.435752 121.344788 0.478377 0.417180 -1.125589 0.018876 0.039948 0.007453 0.044807 0.028811 0.002866 0.014882 -0.093094 -0.119993 -0.042180 -0.034515 0.076695 21.100008 22.381611 -2.146420 -4.826518 17.379527 0.345436 23.538886 -0.000000 12 Zn 2.063159 19.323411 9.404201 0.977561 85.548084 0.16673641E+04 0.51821381E+05 16.308759 13.694476 0.065988 1.896795 0.998475 45.112952 123.816471 0.467236 0.421786 -1.122935 0.054554 -0.027061 0.022377 0.064878 -0.026810 0.038162 -0.007949 0.169543 -0.147838 -0.064855 -0.057524 0.122379 20.364172 15.590986 -0.305633 -0.359953 20.108411 5.759452 25.393119 0.000001 13 Zn 13.633283 -4.958652 28.056149 0.930527 89.129959 0.17660880E+04 0.55681114E+05 16.637403 13.993941 0.032727 1.878599 0.998789 46.136468 127.507930 0.467209 0.415814 -1.127018 -0.003127 0.037348 0.034369 0.050852 0.023256 0.007075 0.022017 0.009384 0.280430 -0.071466 -0.026077 0.097543 20.278843 21.524367 2.897406 -0.740557 20.565529 -1.012753 18.746632 -0.000002 14 Zn 13.213190 -6.943709 25.672963 1.007987 82.148263 0.16312525E+04 0.50506476E+05 16.047061 13.651796 0.119142 1.905699 0.999697 45.051971 124.088539 0.461733 0.428440 -1.116684 -0.051369 -0.056919 -0.031465 0.082877 0.007128 0.028586 0.009551 -0.129883 -0.247607 -0.094324 -0.012945 0.107270 19.545932 18.080070 1.365103 -5.361077 14.349693 -0.396439 26.208033 -0.000006 15 Zn 0.855324 1.742266 9.085773 0.985346 84.057062 0.16684775E+04 0.51823902E+05 16.058764 13.633956 -0.016872 1.882072 0.998020 44.634688 122.152012 0.472000 0.417787 -1.126497 0.004910 0.017794 -0.011522 0.021760 0.058354 -0.035782 -0.039246 -0.044786 -0.080806 -0.055768 -0.042393 0.098161 19.865192 18.427669 -2.823067 -0.807960 19.799262 3.423382 21.368645 -0.000001 16 Zn 15.602096 -4.895959 25.590516 0.935058 88.214066 0.17894369E+04 0.56623706E+05 16.623051 14.144365 -0.020949 1.861885 0.998709 46.249191 128.207621 0.461681 0.419258 -1.124281 0.033135 0.034668 -0.016677 0.050773 0.012059 -0.032538 0.015982 0.158065 -0.137610 -0.072826 -0.036429 0.109255 20.385719 16.811382 0.858295 1.432795 18.785744 3.244630 25.560030 -0.000003 17 Zn 0.895333 6.777502 22.618838 0.962369 85.288889 0.17008202E+04 0.53094782E+05 16.174780 13.744831 0.000199 1.880564 0.998262 45.197386 124.095814 0.471043 0.416535 -1.127085 0.012215 0.026620 -0.013224 0.032135 0.056467 -0.044849 -0.048233 -0.026353 -0.036166 -0.055534 -0.046367 0.101902 19.879925 18.755434 -1.647597 0.039365 19.834347 2.680538 21.049993 0.000000 18 Zn 0.047578 5.618191 25.418805 0.962767 89.204117 0.16861103E+04 0.52569353E+05 16.617565 13.672283 -0.005124 1.874825 0.998563 45.441120 125.058740 0.472533 0.415745 -1.126591 0.017834 0.013992 0.042050 0.047771 -0.004452 0.020135 0.008547 -0.004904 0.285058 -0.055724 -0.042472 0.098196 20.907527 21.694473 -1.847995 -1.621428 22.332278 0.095199 18.695832 0.000001 19 Zn 13.162368 9.208354 6.782438 1.006752 87.945853 0.15830697E+04 0.48586164E+05 16.453110 13.270766 0.018926 1.890189 0.998812 44.435752 121.344786 0.478377 0.417180 -1.125589 -0.018876 -0.039948 -0.007453 0.044807 0.028811 0.002866 0.014882 -0.093094 -0.119993 -0.042180 -0.034515 0.076695 21.100009 22.381612 -2.146420 -4.826517 17.379528 0.345436 23.538888 -0.000000 20 Zn 24.969841 5.750111 23.055420 0.977561 85.548075 0.16673642E+04 0.51821384E+05 16.308758 13.694476 0.065988 1.896795 0.998475 45.112952 123.816471 0.467236 0.421786 -1.122935 -0.054554 0.027061 -0.022377 0.064878 -0.026810 0.038162 -0.007949 0.169543 -0.147838 -0.064855 -0.057524 0.122379 20.364169 15.590986 -0.305631 -0.359950 20.108406 5.759447 25.393115 0.000001 21 Zn 13.399717 30.032174 4.403472 0.930527 89.129958 0.17660880E+04 0.55681114E+05 16.637403 13.993941 0.032727 1.878599 0.998789 46.136468 127.507930 0.467209 0.415814 -1.127018 0.003127 -0.037348 -0.034369 0.050852 0.023256 0.007075 0.022017 0.009384 0.280430 -0.071466 -0.026077 0.097543 20.278843 21.524367 2.897406 -0.740557 20.565529 -1.012753 18.746632 -0.000002 22 Zn 13.819810 32.017231 6.786658 1.007987 82.148265 0.16312526E+04 0.50506478E+05 16.047062 13.651797 0.119142 1.905699 0.999697 45.051972 124.088542 0.461733 0.428440 -1.116684 0.051369 0.056919 0.031465 0.082877 0.007128 0.028586 0.009551 -0.129883 -0.247607 -0.094324 -0.012945 0.107270 19.545932 18.080071 1.365103 -5.361078 14.349693 -0.396439 26.208033 -0.000006 23 Zn 26.177676 23.331256 23.373848 0.985346 84.057063 0.16684775E+04 0.51823901E+05 16.058764 13.633955 -0.016872 1.882072 0.998020 44.634688 122.152011 0.472000 0.417787 -1.126497 -0.004910 -0.017794 0.011522 0.021760 0.058354 -0.035782 -0.039246 -0.044786 -0.080806 -0.055768 -0.042393 0.098161 19.865192 18.427669 -2.823067 -0.807960 19.799262 3.423382 21.368646 -0.000001 24 Zn 11.430904 29.969481 6.869105 0.935058 88.214066 0.17894369E+04 0.56623707E+05 16.623051 14.144365 -0.020949 1.861885 0.998709 46.249191 128.207622 0.461681 0.419258 -1.124281 -0.033135 -0.034668 0.016677 0.050773 0.012059 -0.032538 0.015982 0.158065 -0.137610 -0.072826 -0.036429 0.109255 20.385719 16.811382 0.858295 1.432794 18.785745 3.244630 25.560030 -0.000003 25 Zn 12.621167 12.305741 6.389027 0.962369 85.288901 0.17008201E+04 0.53094775E+05 16.174781 13.744831 0.000199 1.880564 0.998262 45.197386 124.095814 0.471043 0.416535 -1.127085 -0.012215 0.026620 -0.013224 0.032135 -0.056467 0.044849 -0.048233 -0.026353 -0.036166 -0.055534 -0.046367 0.101902 19.879928 18.755443 1.647610 -0.039361 19.834350 2.680534 21.049992 0.000000 26 Zn 13.468922 11.146430 9.188994 0.962767 89.204116 0.16861099E+04 0.52569336E+05 16.617565 13.672281 -0.005124 1.874825 0.998563 45.441119 125.058739 0.472533 0.415745 -1.126591 -0.017834 0.013992 0.042050 0.047771 0.004452 -0.020135 0.008547 -0.004904 0.285058 -0.055724 -0.042472 0.098196 20.907530 21.694471 1.847997 1.621426 22.332278 0.095203 18.695841 0.000001 27 Zn 0.354132 3.680115 23.012248 1.006752 87.945854 0.15830694E+04 0.48586155E+05 16.453110 13.270765 0.018925 1.890189 0.998812 44.435752 121.344787 0.478377 0.417180 -1.125589 0.018876 -0.039948 -0.007453 0.044807 -0.028811 -0.002866 0.014882 -0.093094 -0.119993 -0.042180 -0.034515 0.076695 21.100009 22.381618 2.146426 4.826518 17.379528 0.345440 23.538881 -0.000000 28 Zn 15.579659 11.278350 6.825609 0.977561 85.548083 0.16673640E+04 0.51821376E+05 16.308759 13.694475 0.065988 1.896795 0.998475 45.112953 123.816473 0.467236 0.421785 -1.122935 0.054554 0.027061 -0.022377 0.064878 0.026810 -0.038162 -0.007949 0.169543 -0.147838 -0.064855 -0.057524 0.122379 20.364171 15.590984 0.305630 0.359947 20.108418 5.759448 25.393113 0.000001 29 Zn 0.116783 24.503935 20.633283 0.930527 89.129953 0.17660883E+04 0.55681124E+05 16.637403 13.993942 0.032727 1.878599 0.998789 46.136468 127.507930 0.467209 0.415814 -1.127018 -0.003127 -0.037348 -0.034369 0.050852 -0.023256 -0.007075 0.022017 0.009384 0.280430 -0.071466 -0.026077 0.097543 20.278841 21.524366 -2.897407 0.740560 20.565522 -1.012751 18.746635 -0.000002 30 Zn 26.729690 26.488992 23.016468 1.007987 82.148260 0.16312528E+04 0.50506484E+05 16.047061 13.651798 0.119142 1.905699 0.999697 45.051971 124.088539 0.461733 0.428440 -1.116684 -0.051369 0.056919 0.031465 0.082877 -0.007128 -0.028586 0.009551 -0.129883 -0.247607 -0.094324 -0.012945 0.107270 19.545931 18.080064 -1.365107 5.361074 14.349698 -0.396442 26.208032 -0.000006 31 Zn 14.371824 28.859495 7.144038 0.985346 84.057069 0.16684775E+04 0.51823902E+05 16.058764 13.633955 -0.016872 1.882072 0.998020 44.634688 122.152011 0.472000 0.417787 -1.126497 0.004910 -0.017794 0.011522 0.021760 -0.058354 0.035782 -0.039246 -0.044786 -0.080806 -0.055768 -0.042393 0.098161 19.865194 18.427674 2.823076 0.807963 19.799266 3.423382 21.368643 -0.000001 32 Zn 2.085596 24.441242 23.098915 0.935058 88.214062 0.17894368E+04 0.56623704E+05 16.623050 14.144365 -0.020949 1.861885 0.998709 46.249191 128.207621 0.461681 0.419258 -1.124281 0.033135 -0.034668 0.016677 0.050773 -0.012059 0.032538 0.015982 0.158065 -0.137610 -0.072826 -0.036429 0.109255 20.385718 16.811388 -0.858298 -1.432803 18.785732 3.244627 25.560034 -0.000003 33 H 17.409252 6.351515 21.267544 0.291998 0.679278 0.44446427E+01 0.37632991E+02 1.283212 1.236802 -1.082452 2.464528 0.999855 2.548163 6.602898 0.560505 1.290608 -0.708153 0.008682 -0.025702 0.024855 0.036793 -0.009037 0.000358 -0.007916 -0.022686 0.035731 -0.020627 0.002541 0.018086 1.324257 1.074628 -0.149862 -0.013269 1.605672 0.000687 1.292470 0.000001 34 H 19.423211 2.656396 15.674751 0.296008 0.710376 0.48120415E+01 0.41759597E+02 1.358218 1.318165 -1.055888 2.488351 0.999828 2.563795 6.831343 0.521240 1.354071 -0.696375 -0.030313 -0.024982 -0.000007 0.039280 0.016295 -0.005015 0.010395 0.010209 -0.024493 -0.022220 0.000889 0.021331 1.394813 1.524187 0.123666 -0.144010 1.313458 0.085338 1.346794 0.000000 35 H 16.200877 2.529933 20.744944 0.281234 0.681994 0.44570684E+01 0.37751163E+02 1.285629 1.237465 -1.016238 2.489110 0.999925 2.565209 6.640516 0.561277 1.288390 -0.708709 -0.023180 0.026363 0.001213 0.035125 -0.011915 -0.010447 -0.005814 0.002153 -0.036110 -0.020966 0.002417 0.018549 1.321630 1.292815 -0.082238 -0.092893 1.550668 -0.161476 1.121408 0.000001 36 H 23.510600 26.793715 3.872433 0.279801 0.671412 0.43782723E+01 0.37047439E+02 1.287055 1.236850 -1.066124 2.464554 0.999847 2.614977 6.843367 0.552444 1.310276 -0.703279 -0.008213 0.025391 0.021346 0.034173 -0.008723 0.000159 0.008121 -0.019266 0.022421 -0.017152 0.001085 0.016067 1.328238 1.094142 -0.192687 0.045658 1.584224 -0.005632 1.306347 -0.000000 37 H 20.004420 15.682295 31.752001 0.292346 0.635295 0.41041529E+01 0.34207668E+02 1.246210 1.203268 -1.079078 2.467328 0.999890 2.540995 6.622847 0.555486 1.322918 -0.700843 0.003096 -0.030470 0.022369 0.037926 0.004850 0.008992 -0.011904 -0.020835 -0.003670 -0.019373 0.001070 0.018303 1.285496 1.259918 0.039065 0.252014 1.257899 -0.119551 1.338670 0.000000 38 H 24.175612 30.714913 3.116124 0.282571 0.698355 0.46299187E+01 0.39614910E+02 1.310627 1.264725 -1.054574 2.472097 0.999878 2.587071 6.745003 0.552549 1.295537 -0.707284 0.026078 -0.018428 -0.007758 0.032861 -0.010255 0.002157 0.008976 0.014462 -0.023609 -0.017281 0.000569 0.016712 1.344317 1.404552 -0.076585 0.046062 1.451761 0.210264 1.176639 -0.000000 39 H 3.365609 25.717685 15.262514 0.288610 0.671468 0.44004325E+01 0.37289838E+02 1.292699 1.245926 -1.050902 2.479254 0.999918 2.564158 6.719945 0.546375 1.322879 -0.701450 -0.027861 0.018169 0.011416 0.035166 -0.007940 -0.002943 0.010526 0.014498 -0.021015 -0.016382 -0.000210 0.016592 1.336079 1.329492 -0.093637 -0.001066 1.471626 0.242841 1.207119 -0.000000 40 H 4.184708 29.667213 14.645781 0.282631 0.691143 0.45151246E+01 0.38407186E+02 1.300616 1.247424 -1.061069 2.466937 0.999869 2.599683 6.767399 0.557152 1.292378 -0.707417 0.009883 -0.022573 -0.026416 0.036125 -0.011711 -0.000602 0.008513 -0.014028 0.034097 -0.019799 0.002020 0.017779 1.350817 1.145061 -0.239143 0.007206 1.624415 0.000824 1.282975 -0.000000 41 H 7.869306 29.452328 18.946681 0.288892 0.677839 0.44418694E+01 0.37590343E+02 1.283639 1.237507 -1.059836 2.475920 0.999908 2.529624 6.545622 0.559803 1.292887 -0.708091 0.000874 0.028431 -0.024203 0.037348 0.006920 0.005286 -0.011423 -0.021149 0.013087 -0.018354 0.000246 0.018108 1.331318 1.256939 0.057115 0.258808 1.293012 -0.117944 1.444002 -0.000000 42 H 10.924035 6.646822 30.901559 0.280517 0.710448 0.46968185E+01 0.40331555E+02 1.325001 1.273717 -1.059633 2.469224 0.999866 2.604789 6.803285 0.550670 1.295309 -0.707318 0.026529 -0.025346 0.001757 0.036733 -0.011550 -0.006934 -0.008612 0.004983 -0.038758 -0.020823 0.002547 0.018276 1.368306 1.335096 -0.087769 -0.037515 1.609920 -0.219358 1.159900 0.000001 43 H 9.599418 2.560941 30.083577 0.292223 0.690165 0.45325681E+01 0.38603121E+02 1.305828 1.257268 -1.077425 2.472086 0.999832 2.537950 6.616576 0.549902 1.307805 -0.705132 -0.011656 0.023822 -0.026146 0.037242 -0.011658 0.004208 -0.007076 -0.018997 0.034293 -0.020773 0.002122 0.018650 1.340598 1.121024 -0.189286 0.053667 1.571786 -0.044881 1.328984 0.000001 44 H 5.879677 16.967894 1.863182 0.293639 0.690221 0.45285876E+01 0.38597912E+02 1.310044 1.258760 -1.087441 2.464029 0.999872 2.557348 6.690646 0.547710 1.312061 -0.703881 -0.011007 0.017234 -0.031525 0.037576 -0.012237 0.002308 -0.009018 0.001568 0.038352 -0.019491 0.001106 0.018386 1.360576 1.323856 -0.108704 -0.156045 1.158395 -0.096611 1.599476 0.000001 45 H 15.627777 11.212818 21.050064 0.114276 1.205369 0.87041948E+01 0.85296130E+02 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10.027648 28.798825 -0.443853 22.008749 0.31008551E+03 0.64825412E+04 6.016111 5.289923 0.834467 2.349923 0.999266 24.765369 60.291973 0.865753 0.338414 -1.158358 0.031455 -0.033079 0.017559 0.048907 0.045251 0.040879 0.004346 -0.073571 0.042275 -0.079068 0.016062 0.063006 6.421077 5.267800 -1.344784 -0.225857 6.036737 -1.587156 7.958693 0.000002 999 O 13.694107 11.013031 7.281018 -1.044302 57.743303 0.12781095E+04 0.37887508E+05 11.240576 10.435747 -0.011942 1.916050 0.998427 37.441977 106.836961 0.646648 0.319529 -1.180823 -0.005335 0.015092 -0.003949 0.016487 0.000880 -0.004158 0.004035 -0.002483 0.010810 -0.006358 -0.000733 0.007091 12.958507 12.237475 -0.094774 0.305682 12.777558 0.736215 13.860489 -0.000001 1000 O 0.280873 24.614578 22.529574 -1.023869 58.311443 0.12920558E+04 0.38463623E+05 11.352837 10.525193 -0.081733 1.891759 0.998817 37.647525 108.189239 0.639922 0.321522 -1.177192 -0.009502 -0.033005 0.010267 0.035847 -0.017270 0.003076 0.011152 0.011245 0.030501 -0.026483 0.009345 0.017139 12.942258 12.567552 -0.361033 0.561756 11.609001 0.238689 14.650221 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is -0.000029 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= 4224368 The rms potential error without charges in kcal/mol is= 7.22302 The rms potential error with partial charges in kcal/mol is= 1.26335 The RRMSE value at monopole order= 0.17491 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.26651 The RRMSE value at monopole order with cloud penetration is= 0.17534 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36298 The RRMSE value at dipole order= 0.05025 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35720 The RRMSE value at dipole order with cloud penetration= 0.04945 ****************************************************** 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.