144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.741000 0.000000 0.000000 }, { 0.000000 14.796000 0.000000 }, { 0.000000 0.000000 19.340000 }] Zn 3.221408 0.658126 17.922378 0.760713 Zn 1.149092 14.137874 8.252378 0.760713 Zn 5.519592 8.056126 11.087622 0.760713 Zn 7.591908 6.739874 1.417622 0.760713 H 6.086358 12.811856 9.677736 0.135740 H 1.360974 0.426125 13.369742 0.149074 H 6.444739 10.536232 9.660330 0.091253 H 7.278631 1.725214 11.221068 0.168400 H 6.801372 0.319594 11.720040 0.129472 H 1.388071 0.729443 15.632522 0.097957 H 3.271756 12.234812 12.458828 0.136858 H 3.658108 10.030208 12.352458 0.093257 H 5.156316 14.588856 15.854932 0.101979 H 5.294424 14.284058 13.582482 0.137622 H 2.578595 -0.014796 11.507300 0.305900 H 6.022549 1.094904 9.031780 0.116535 H 7.025142 1.984144 0.007736 0.135740 H 3.009526 14.369875 3.699742 0.149074 H 6.666761 4.259768 -0.009670 0.091253 H 5.832869 13.070786 1.551068 0.168399 H 6.310128 14.476406 2.050040 0.129472 H 2.982429 14.066557 5.962522 0.097957 H 1.098744 2.561188 2.788828 0.136858 H 0.712392 4.765792 2.682458 0.093257 H 7.955184 0.207144 6.184932 0.101979 H 7.817076 0.511942 3.912482 0.137622 H 1.791905 0.014796 1.837300 0.305900 H 7.088951 13.701096 18.701780 0.116535 H 2.654642 5.413856 -0.007736 0.135741 H 7.380026 7.824125 15.640258 0.149075 H 2.296261 3.138232 0.009670 0.091253 H 1.462369 9.123214 17.788932 0.168400 H 1.939628 7.717594 17.289960 0.129472 H 7.352929 8.127443 13.377478 0.097958 H 5.469244 4.836812 16.551172 0.136859 H 5.082891 2.632208 16.657542 0.093257 H 3.584684 7.190856 13.155068 0.101979 H 3.446576 6.886058 15.427518 0.137622 H 6.162405 7.383204 17.502700 0.305900 H 2.718451 8.492904 0.638220 0.116535 H 1.715858 9.382144 9.662264 0.135741 H 5.731474 6.971875 5.970258 0.149074 H 2.074239 11.657768 9.679670 0.091253 H 2.908131 5.672786 8.118932 0.168400 H 2.430872 7.078406 7.619960 0.129472 H 5.758571 6.668557 3.707478 0.097957 H 7.642256 9.959188 6.881172 0.136859 H 8.028609 12.163792 6.987542 0.093257 H 0.785816 7.605144 3.485068 0.101979 H 0.923924 7.909942 5.757518 0.137622 H 6.949095 7.412796 7.832700 0.305900 H 1.652049 6.303096 10.308220 0.116535 C 5.964858 0.864086 9.992978 -0.044479 C 3.343433 -0.031072 13.199550 0.286741 C 4.821536 0.224899 10.076140 -0.052054 C 4.647590 12.802979 11.087622 0.222529 C 5.589869 12.261445 10.238596 -0.246174 C 2.148538 0.309236 13.849374 -0.247683 C 5.793535 10.878019 10.230860 0.112108 C 7.074091 0.821178 10.936770 -0.340935 C 8.320558 0.196787 10.366240 0.663860 C 2.173013 0.464594 15.210910 0.102931 C 3.923835 11.912260 11.880562 -0.230867 C 4.165087 10.589497 11.809004 0.077067 C 4.393227 14.714622 15.338554 0.090066 C 4.492000 14.541509 13.977018 -0.273699 C 3.783979 0.269287 8.987298 0.549732 C 7.146642 13.931914 0.322978 -0.044479 C 1.027067 0.031072 3.529550 0.286741 C 8.289964 14.571101 0.406140 -0.052054 C 8.463910 1.993021 1.417622 0.222529 C 7.521631 2.534555 0.568596 -0.246174 C 2.221962 14.486764 4.179374 -0.247683 C 7.317965 3.917981 0.560860 0.112108 C 6.037409 13.974822 1.266770 -0.340935 C 4.790942 14.599213 0.696240 0.663860 C 2.197487 14.331406 5.540910 0.102931 C 0.446665 2.883740 2.210562 -0.230867 C 0.205413 4.206503 2.139004 0.077067 C -0.022727 0.081378 5.668554 0.090066 C 8.619500 0.254491 4.307018 -0.273699 C 0.586521 14.526713 18.657298 0.549732 C 2.776142 8.262086 19.017022 -0.044479 C 5.397568 7.366928 15.810450 0.286741 C 3.919464 7.622899 18.933860 -0.052054 C 4.093410 5.404979 17.922378 0.222529 C 3.151130 4.863445 18.771404 -0.246174 C 6.592462 7.707236 15.160626 -0.247683 C 2.947465 3.480019 18.779140 0.112108 C 1.666909 8.219178 18.073230 -0.340935 C 0.420442 7.594787 18.643760 0.663860 C 6.567987 7.862594 13.799090 0.102930 C 4.817165 4.514260 17.129438 -0.230867 C 4.575914 3.191497 17.200996 0.077067 C 4.347773 7.316622 13.671446 0.090066 C 4.249000 7.143509 15.032982 -0.273699 C 4.957021 7.667287 0.682702 0.549732 C 1.594358 6.533914 9.347022 -0.044479 C 7.713933 7.429072 6.140450 0.286741 C 0.451036 7.173101 9.263860 -0.052054 C 0.277090 9.391021 8.252378 0.222529 C 1.219370 9.932555 9.101404 -0.246174 C 6.519038 7.088764 5.490626 -0.247683 C 1.423035 11.315981 9.109140 0.112109 C 2.703591 6.576822 8.403230 -0.340935 C 3.950058 7.201213 8.973760 0.663860 C 6.543513 6.933406 4.129090 0.102930 C 8.294335 10.281740 7.459438 -0.230867 C 8.535587 11.604503 7.530996 0.077067 C 0.022727 7.479378 4.001446 0.090066 C 0.121500 7.652491 5.362982 -0.273699 C 8.154479 7.128713 10.352702 0.549732 N 3.316335 14.625846 11.847684 -0.319135 N 4.471896 14.162731 11.184322 0.042590 N 5.105618 10.008014 10.996724 -0.252132 N 3.249030 0.260410 15.965170 -0.257330 N 1.054165 0.170154 2.177684 -0.319135 N 8.639604 0.633269 1.514322 0.042590 N 8.005882 4.787986 1.326724 -0.252132 N 1.121470 14.535590 6.295170 -0.257330 N 5.424665 7.227846 17.162316 -0.319135 N 4.269104 6.764731 17.825678 0.042590 N 3.635382 2.610014 18.013276 -0.252132 N 5.491970 7.658410 13.044830 -0.257330 N 7.686835 7.568154 7.492316 -0.319135 N 0.101396 8.031269 8.155678 0.042590 N 0.735118 12.185986 8.343276 -0.252132 N 7.619530 7.137590 3.374830 -0.257330 O 8.458666 0.347706 9.095602 -0.582428 O 0.394219 14.402426 11.077952 -0.588051 O 3.884500 1.054955 8.026100 -0.565358 O 2.846944 14.210078 9.138150 -0.572060 O 4.652834 14.448294 18.765602 -0.582428 O 3.976281 0.393574 1.407952 -0.588051 O 0.486000 13.741045 17.696100 -0.565358 O 1.523556 0.585922 18.808150 -0.572060 O 0.282334 7.745706 0.574398 -0.582428 O 8.346781 7.004426 17.932048 -0.588051 O 4.856500 8.452955 1.643900 -0.565358 O 5.894056 6.812078 0.531850 -0.572060 O 4.088166 7.050294 10.244398 -0.582428 O 4.764719 7.791574 8.262048 -0.588051 O 8.255000 6.343045 11.313900 -0.565358 O 7.217444 7.983922 10.201850 -0.572060 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 3.221408 0.658126 17.922378 0.760713 98.274022 0.19651790E+04 0.63343865E+05 17.368262 14.473818 0.305792 1.942725 0.996493 48.367385 133.151710 0.475344 0.399756 -1.143398 -0.021475 -0.060879 0.079157 0.102144 -0.034665 -0.028125 -0.001687 0.076426 -0.105440 -0.049517 -0.025672 0.075189 20.403962 19.190476 1.980530 -0.518622 17.740134 -0.094935 24.281275 -0.000002 2 Zn 1.149092 14.137874 8.252378 0.760713 98.274030 0.19651792E+04 0.63343872E+05 17.368263 14.473818 0.305792 1.942725 0.996493 48.367387 133.151717 0.475344 0.399756 -1.143398 0.021475 0.060879 0.079157 0.102144 -0.034665 0.028125 0.001687 0.076426 -0.105440 -0.049517 -0.025672 0.075189 20.403963 19.190477 1.980530 0.518622 17.740136 0.094936 24.281275 -0.000002 3 Zn 5.519592 8.056126 11.087622 0.760713 98.274022 0.19651790E+04 0.63343864E+05 17.368261 14.473817 0.305792 1.942725 0.996493 48.367385 133.151707 0.475344 0.399756 -1.143398 0.021475 -0.060879 -0.079157 0.102144 0.034664 -0.028125 0.001687 0.076426 -0.105440 -0.049517 -0.025672 0.075189 20.403961 19.190475 -1.980530 -0.518622 17.740134 0.094936 24.281274 -0.000002 4 Zn 7.591908 6.739874 1.417622 0.760713 98.274022 0.19651790E+04 0.63343866E+05 17.368262 14.473818 0.305792 1.942725 0.996493 48.367385 133.151709 0.475344 0.399756 -1.143398 -0.021475 0.060879 -0.079157 0.102144 0.034665 0.028125 -0.001687 0.076426 -0.105440 -0.049517 -0.025672 0.075189 20.403961 19.190475 -1.980530 0.518621 17.740134 -0.094936 24.281275 -0.000002 5 H 6.086358 12.811856 9.677736 0.135740 1.014433 0.75547710E+01 0.73755530E+02 1.722744 1.651516 -1.080391 2.378114 0.997048 3.541247 10.173056 0.463402 1.353865 -0.692925 0.020487 0.019219 -0.020482 0.034765 0.002971 -0.011344 -0.000921 -0.000389 0.003120 -0.011439 -0.000689 0.012128 1.748410 1.759416 0.234833 -0.354494 1.855977 -0.240283 1.629838 -0.000000 6 H 1.360974 0.426125 13.369742 0.149074 0.999965 0.69422171E+01 0.65206542E+02 1.594690 1.496497 -1.093573 2.378328 0.997937 3.196470 8.506523 0.539049 1.209719 -0.725285 -0.029248 0.003553 -0.014931 0.033030 -0.010312 -0.008324 -0.000267 0.024209 0.013323 -0.018583 0.000460 0.018123 1.639545 1.941589 -0.092819 0.389714 1.247899 0.026442 1.729147 0.000001 7 H 6.444739 10.536232 9.660330 0.091253 1.105220 0.77702350E+01 0.76447688E+02 1.817035 1.663756 -1.224230 2.290450 0.994687 3.808368 11.007904 0.466015 1.335908 -0.694756 0.031009 -0.017448 -0.026654 0.044457 0.000640 -0.009016 0.000602 -0.006664 -0.008395 -0.011439 0.004777 0.006662 1.910069 2.133379 -0.414350 -0.618713 1.779338 0.306852 1.817489 -0.000000 8 H 7.278631 1.725214 11.221068 0.168400 0.932811 0.65938624E+01 0.60587271E+02 1.494987 1.435864 -0.615104 2.610781 0.999992 2.880246 7.358578 0.568521 1.172514 -0.737670 0.000915 0.027336 0.002075 0.027430 0.002261 0.002964 0.001549 -0.010302 -0.010149 -0.006408 -0.001337 0.007744 1.526516 1.358006 0.191020 0.065294 1.925228 0.216377 1.296312 0.000002 9 H 6.801372 0.319594 11.720040 0.129472 1.135900 0.88448019E+01 0.88659840E+02 1.763067 1.704624 -1.159633 2.315686 0.997194 3.620426 10.100162 0.495983 1.231970 -0.718756 -0.005875 -0.013112 0.014741 0.020585 -0.002606 0.000813 -0.005585 -0.008416 0.022957 -0.008818 -0.002069 0.010886 1.785252 1.764476 0.190403 -0.246979 1.606140 -0.257018 1.985141 0.000000 10 H 1.388071 0.729443 15.632522 0.097957 1.256932 0.90105840E+01 0.89708572E+02 1.824729 1.680256 -0.956129 2.425998 0.998017 3.353905 8.982412 0.523595 1.174977 -0.735696 -0.045267 0.011931 0.018223 0.050234 -0.012090 0.002312 0.006925 0.030436 0.000986 -0.021988 0.002716 0.019272 1.900679 2.215298 -0.258467 -0.528546 1.474727 0.212626 2.012012 0.000001 11 H 3.271756 12.234812 12.458828 0.136858 1.073956 0.79101666E+01 0.76992618E+02 1.702585 1.623052 -0.964361 2.431262 0.998941 3.302622 9.034777 0.503886 1.248850 -0.717387 -0.029005 0.007366 0.022716 0.037571 0.002078 -0.018100 -0.004040 0.006529 -0.006447 -0.017503 -0.002763 0.020266 1.738363 1.726729 -0.254229 -0.347477 1.763887 0.284673 1.724473 -0.000001 12 H 3.658108 10.030208 12.352458 0.093257 1.170292 0.84697705E+01 0.83119888E+02 1.742264 1.631246 -0.847984 2.470985 0.999041 3.337708 8.906571 0.529754 1.178144 -0.734401 -0.029722 -0.021777 0.028124 0.046353 0.000602 -0.017660 0.000652 -0.000266 -0.010228 -0.018792 0.001876 0.016916 1.786883 1.615850 0.269300 -0.252140 1.997625 -0.438531 1.747174 0.000000 13 H 5.156316 14.588856 15.854932 0.101979 1.143291 0.80465701E+01 0.78070088E+02 1.727025 1.598620 -0.822280 2.492441 0.999396 3.274643 8.728210 0.530055 1.190998 -0.731390 0.042107 -0.010884 0.023509 0.049438 -0.007953 0.000801 0.002603 0.032089 0.005191 -0.019126 0.002082 0.017044 1.783581 1.989301 -0.088643 0.514862 1.372391 0.015097 1.989051 0.000000 14 H 5.294424 14.284058 13.582482 0.137622 1.091291 0.79292648E+01 0.76978826E+02 1.691873 1.601929 -1.078111 2.373388 0.998212 3.317675 8.970147 0.519856 1.213626 -0.724848 0.034159 -0.011542 -0.007794 0.036889 -0.011105 0.003642 0.001667 0.031331 -0.015190 -0.017276 -0.004784 0.022060 1.731072 1.950468 -0.181177 -0.369498 1.404549 0.199250 1.838199 -0.000000 15 H 2.578595 -0.014796 11.507300 0.305900 0.549593 0.33784533E+01 0.27268836E+02 1.197795 1.143857 -1.124833 2.446287 0.999933 2.630655 7.121420 0.522518 1.452301 -0.673465 -0.030258 0.011248 -0.006395 0.032908 -0.012592 -0.005246 0.000794 0.011463 0.014314 -0.016452 0.002427 0.014026 1.239075 1.438343 -0.095646 0.182506 0.996596 0.007251 1.282285 -0.000000 16 H 6.022549 1.094904 9.031780 0.116535 1.546180 0.12729244E+02 0.13859446E+03 2.088927 1.985904 -1.538288 2.121589 0.994337 3.946147 11.164923 0.484192 1.161837 -0.735478 -0.002926 -0.001297 -0.045353 0.045466 0.007669 0.000456 -0.001645 0.000601 0.047118 -0.015600 -0.000220 0.015819 2.131413 2.070719 0.136507 -0.107383 1.822355 -0.385870 2.501166 0.000001 17 H 7.025142 1.984144 0.007736 0.135740 1.014433 0.75547702E+01 0.73755519E+02 1.722743 1.651515 -1.080391 2.378114 0.997048 3.541247 10.173055 0.463402 1.353865 -0.692925 -0.020487 -0.019219 -0.020482 0.034765 0.002971 0.011344 0.000921 -0.000389 0.003120 -0.011439 -0.000689 0.012128 1.748410 1.759416 0.234833 0.354494 1.855977 0.240283 1.629838 -0.000000 18 H 3.009526 14.369875 3.699742 0.149074 0.999966 0.69422246E+01 0.65206634E+02 1.594691 1.496498 -1.093574 2.378327 0.997937 3.196472 8.506531 0.539049 1.209720 -0.725285 0.029248 -0.003553 -0.014931 0.033030 -0.010312 0.008324 0.000267 0.024209 0.013323 -0.018584 0.000460 0.018123 1.639546 1.941590 -0.092819 -0.389715 1.247899 -0.026442 1.729148 0.000001 19 H 6.666761 4.259768 -0.009670 0.091253 1.105220 0.77702350E+01 0.76447688E+02 1.817035 1.663756 -1.224230 2.290450 0.994687 3.808368 11.007904 0.466015 1.335908 -0.694756 -0.031009 0.017448 -0.026654 0.044457 0.000640 0.009016 -0.000602 -0.006664 -0.008395 -0.011439 0.004777 0.006662 1.910069 2.133379 -0.414350 0.618713 1.779338 -0.306852 1.817489 -0.000000 20 H 5.832869 13.070786 1.551068 0.168399 0.932811 0.65938647E+01 0.60587301E+02 1.494988 1.435865 -0.615104 2.610781 0.999992 2.880246 7.358580 0.568521 1.172515 -0.737670 -0.000915 -0.027336 0.002075 0.027430 0.002261 -0.002964 -0.001549 -0.010302 -0.010149 -0.006408 -0.001337 0.007744 1.526517 1.358007 0.191021 -0.065294 1.925230 -0.216377 1.296312 0.000002 21 H 6.310128 14.476406 2.050040 0.129472 1.135900 0.88448010E+01 0.88659826E+02 1.763067 1.704623 -1.159633 2.315686 0.997194 3.620426 10.100161 0.495984 1.231970 -0.718756 0.005875 0.013112 0.014741 0.020585 -0.002606 -0.000813 0.005585 -0.008416 0.022957 -0.008818 -0.002069 0.010886 1.785252 1.764476 0.190403 0.246979 1.606140 0.257018 1.985141 0.000000 22 H 2.982429 14.066557 5.962522 0.097957 1.256932 0.90105838E+01 0.89708574E+02 1.824729 1.680256 -0.956128 2.425998 0.998017 3.353905 8.982414 0.523595 1.174977 -0.735696 0.045267 -0.011931 0.018223 0.050234 -0.012090 -0.002312 -0.006925 0.030436 0.000986 -0.021988 0.002716 0.019272 1.900679 2.215299 -0.258467 0.528546 1.474727 -0.212626 2.012012 0.000001 23 H 1.098744 2.561188 2.788828 0.136858 1.073956 0.79101666E+01 0.76992623E+02 1.702586 1.623052 -0.964361 2.431262 0.998941 3.302622 9.034779 0.503886 1.248850 -0.717387 0.029005 -0.007366 0.022716 0.037571 0.002078 0.018100 0.004040 0.006529 -0.006447 -0.017503 -0.002763 0.020266 1.738364 1.726729 -0.254229 0.347478 1.763887 -0.284673 1.724474 -0.000001 24 H 0.712392 4.765792 2.682458 0.093257 1.170292 0.84697730E+01 0.83119916E+02 1.742264 1.631246 -0.847984 2.470985 0.999041 3.337709 8.906573 0.529754 1.178144 -0.734401 0.029722 0.021777 0.028124 0.046353 0.000602 0.017660 -0.000652 -0.000266 -0.010228 -0.018792 0.001876 0.016916 1.786883 1.615850 0.269300 0.252140 1.997625 0.438531 1.747174 0.000000 25 H 7.955184 0.207144 6.184932 0.101979 1.143291 0.80465715E+01 0.78070108E+02 1.727026 1.598621 -0.822280 2.492441 0.999396 3.274643 8.728211 0.530055 1.190999 -0.731390 -0.042107 0.010884 0.023509 0.049438 -0.007953 -0.000801 -0.002603 0.032089 0.005191 -0.019126 0.002082 0.017044 1.783581 1.989301 -0.088643 -0.514862 1.372391 -0.015097 1.989051 0.000000 26 H 7.817076 0.511942 3.912482 0.137622 1.091290 0.79292635E+01 0.76978809E+02 1.691873 1.601929 -1.078111 2.373388 0.998212 3.317675 8.970146 0.519856 1.213626 -0.724848 -0.034159 0.011542 -0.007794 0.036889 -0.011105 -0.003642 -0.001667 0.031331 -0.015190 -0.017276 -0.004784 0.022060 1.731071 1.950467 -0.181177 0.369498 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0.76992535E+02 1.702584 1.623050 -0.964361 2.431262 0.998941 3.302621 9.034771 0.503887 1.248849 -0.717387 0.029005 0.007366 -0.022716 0.037571 -0.002078 -0.018100 0.004040 0.006529 -0.006447 -0.017503 -0.002763 0.020266 1.738361 1.726727 0.254229 -0.347477 1.763885 -0.284673 1.724472 -0.000001 36 H 5.082891 2.632208 16.657542 0.093257 1.170290 0.84697534E+01 0.83119676E+02 1.742262 1.631244 -0.847983 2.470985 0.999041 3.337707 8.906565 0.529755 1.178144 -0.734401 0.029722 -0.021777 -0.028124 0.046353 -0.000602 -0.017660 -0.000652 -0.000266 -0.010227 -0.018792 0.001876 0.016916 1.786881 1.615847 -0.269299 -0.252140 1.997624 0.438531 1.747172 0.000000 37 H 3.584684 7.190856 13.155068 0.101979 1.143290 0.80465656E+01 0.78070030E+02 1.727024 1.598620 -0.822280 2.492441 0.999396 3.274642 8.728205 0.530055 1.190998 -0.731391 -0.042107 -0.010884 -0.023509 0.049438 0.007953 0.000801 -0.002603 0.032089 0.005191 -0.019126 0.002082 0.017044 1.783580 1.989300 0.088643 0.514862 1.372390 -0.015097 1.989049 0.000000 38 H 3.446576 6.886058 15.427518 0.137622 1.091291 0.79292644E+01 0.76978818E+02 1.691872 1.601928 -1.078111 2.373388 0.998212 3.317675 8.970145 0.519856 1.213625 -0.724848 -0.034159 -0.011542 0.007794 0.036889 0.011105 0.003642 -0.001667 0.031331 -0.015190 -0.017276 -0.004784 0.022060 1.731071 1.950467 0.181177 -0.369498 1.404548 -0.199250 1.838198 -0.000000 39 H 6.162405 7.383204 17.502700 0.305900 0.549593 0.33784558E+01 0.27268860E+02 1.197795 1.143857 -1.124833 2.446287 0.999933 2.630656 7.121422 0.522518 1.452300 -0.673465 0.030258 0.011248 0.006395 0.032908 0.012592 -0.005246 -0.000794 0.011463 0.014314 -0.016452 0.002427 0.014026 1.239075 1.438343 0.095646 0.182506 0.996596 -0.007251 1.282286 -0.000000 40 H 2.718451 8.492904 0.638220 0.116535 1.546179 0.12729235E+02 0.13859434E+03 2.088927 1.985904 -1.538288 2.121589 0.994337 3.946145 11.164919 0.484192 1.161837 -0.735477 0.002926 -0.001297 0.045353 0.045466 -0.007669 0.000456 0.001645 0.000601 0.047118 -0.015600 -0.000220 0.015819 2.131413 2.070719 -0.136507 -0.107383 1.822355 0.385870 2.501166 0.000001 41 H 1.715858 9.382144 9.662264 0.135741 1.014433 0.75547674E+01 0.73755486E+02 1.722743 1.651515 -1.080391 2.378114 0.997048 3.541247 10.173055 0.463402 1.353864 -0.692925 0.020487 -0.019219 0.020482 0.034765 -0.002971 0.011344 -0.000921 -0.000389 0.003120 -0.011439 -0.000689 0.012128 1.748410 1.759415 -0.234832 0.354493 1.855977 -0.240283 1.629837 -0.000000 42 H 5.731474 6.971875 5.970258 0.149074 0.999966 0.69422243E+01 0.65206636E+02 1.594692 1.496498 -1.093573 2.378328 0.997937 3.196472 8.506534 0.539049 1.209721 -0.725285 -0.029248 -0.003553 0.014931 0.033030 0.010312 0.008324 -0.000267 0.024209 0.013323 -0.018584 0.000460 0.018124 1.639547 1.941591 0.092819 -0.389715 1.247900 0.026442 1.729149 0.000001 43 H 2.074239 11.657768 9.679670 0.091253 1.105220 0.77702354E+01 0.76447695E+02 1.817035 1.663756 -1.224230 2.290450 0.994687 3.808368 11.007905 0.466014 1.335908 -0.694756 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1.680257 -0.956128 2.425998 0.998017 3.353906 8.982419 0.523595 1.174978 -0.735695 -0.045267 -0.011931 -0.018223 0.050234 0.012090 -0.002312 0.006925 0.030436 0.000986 -0.021988 0.002716 0.019272 1.900680 2.215299 0.258467 0.528546 1.474727 0.212627 2.012013 0.000001 47 H 7.642256 9.959188 6.881172 0.136859 1.073955 0.79101589E+01 0.76992520E+02 1.702584 1.623050 -0.964360 2.431262 0.998941 3.302621 9.034771 0.503887 1.248849 -0.717387 -0.029005 -0.007366 -0.022716 0.037571 -0.002078 0.018100 -0.004040 0.006529 -0.006447 -0.017503 -0.002763 0.020266 1.738361 1.726727 0.254229 0.347477 1.763885 0.284673 1.724472 -0.000001 48 H 8.028609 12.163792 6.987542 0.093257 1.170291 0.84697576E+01 0.83119726E+02 1.742262 1.631244 -0.847983 2.470985 0.999041 3.337707 8.906565 0.529755 1.178144 -0.734401 -0.029722 0.021777 -0.028124 0.046353 -0.000602 0.017660 0.000652 -0.000266 -0.010228 -0.018792 0.001876 0.016916 1.786881 1.615848 -0.269299 0.252140 1.997624 -0.438531 1.747172 0.000000 49 H 0.785816 7.605144 3.485068 0.101979 1.143291 0.80465711E+01 0.78070098E+02 1.727025 1.598620 -0.822280 2.492441 0.999396 3.274643 8.728209 0.530055 1.190998 -0.731391 0.042107 0.010884 -0.023509 0.049438 0.007953 -0.000801 0.002603 0.032089 0.005191 -0.019126 0.002082 0.017044 1.783581 1.989301 0.088643 -0.514862 1.372391 0.015097 1.989050 0.000000 50 H 0.923924 7.909942 5.757518 0.137622 1.091291 0.79292647E+01 0.76978823E+02 1.691873 1.601929 -1.078111 2.373388 0.998212 3.317675 8.970146 0.519856 1.213626 -0.724848 0.034159 0.011542 0.007794 0.036889 0.011105 -0.003642 0.001667 0.031331 -0.015190 -0.017276 -0.004784 0.022060 1.731072 1.950468 0.181177 0.369498 1.404548 0.199250 1.838199 -0.000000 51 H 6.949095 7.412796 7.832700 0.305900 0.549593 0.33784558E+01 0.27268860E+02 1.197795 1.143857 -1.124833 2.446287 0.999933 2.630656 7.121422 0.522518 1.452300 -0.673465 -0.030258 -0.011248 0.006395 0.032908 0.012592 0.005246 0.000794 0.011463 0.014314 -0.016452 0.002427 0.014026 1.239075 1.438343 0.095646 -0.182506 0.996596 0.007251 1.282285 -0.000000 52 H 1.652049 6.303096 10.308220 0.116535 1.546181 0.12729254E+02 0.13859459E+03 2.088928 1.985905 -1.538289 2.121589 0.994337 3.946148 11.164927 0.484192 1.161837 -0.735478 -0.002926 0.001297 0.045353 0.045466 -0.007669 -0.000456 -0.001645 0.000601 0.047118 -0.015600 -0.000220 0.015819 2.131414 2.070720 -0.136508 0.107383 1.822356 -0.385870 2.501167 0.000001 53 C 5.964858 0.864086 9.992978 -0.044479 33.978304 0.40477227E+03 0.93770116E+04 9.196945 6.759467 0.100327 2.011341 0.999757 28.634618 82.555495 0.624607 0.423297 -1.056540 0.093589 0.035424 0.072733 0.123709 -0.025501 0.018916 0.037621 -0.083295 -0.043704 -0.062074 -0.006742 0.068816 11.057740 18.116890 3.557438 2.261958 6.916924 -0.634241 8.139405 0.000004 54 C 3.343433 -0.031072 13.199550 0.286741 31.568545 0.33835829E+03 0.74719270E+04 8.903589 6.263728 0.056427 2.046844 0.999441 24.456213 68.150598 0.637867 0.434831 -1.052705 -0.001566 -0.003290 -0.032705 0.032907 -0.002605 0.005178 0.003334 0.014138 0.058128 -0.017713 -0.003016 0.020729 11.257990 9.026091 -1.593647 -1.484322 5.796311 3.654290 18.951568 0.000001 55 C 4.821536 0.224899 10.076140 -0.052054 41.009948 0.45694246E+03 0.10788791E+05 10.204504 7.068037 0.159043 2.044909 0.999588 27.850540 78.125809 0.632743 0.409984 -1.077111 -0.027143 -0.042290 0.068630 0.085061 -0.008715 -0.037557 -0.017562 -0.034815 0.044673 -0.051971 0.010543 0.041428 12.765643 18.273345 4.754107 0.913799 9.230582 -2.757105 10.793001 -0.000001 56 C 4.647590 12.802979 11.087622 0.222529 30.880848 0.36834416E+03 0.83347987E+04 8.831813 6.611595 -0.122365 1.983127 0.999793 25.566723 72.863707 0.608240 0.445031 -1.043333 -0.005899 0.005807 -0.001487 0.008410 -0.000924 -0.003178 -0.012419 0.006955 -0.011005 -0.015539 0.005264 0.010275 10.416506 7.930969 -2.091905 -2.911910 15.940349 0.892000 7.378199 -0.000001 57 C 5.589869 12.261445 10.238596 -0.246174 35.474024 0.48108809E+03 0.11628597E+05 9.415772 7.359754 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0.97531602E+04 7.168758 6.259624 0.655763 2.232872 0.999324 27.712206 70.492196 0.788973 0.341990 -1.154364 0.011087 -0.013525 -0.014146 0.022493 0.051038 -0.049716 0.018965 -0.074616 0.095218 -0.100326 0.044271 0.056055 7.650094 5.807703 -0.456485 0.584186 7.696136 3.356446 9.446443 0.000005 140 O 5.894056 6.812078 0.531850 -0.572060 42.485804 0.60254458E+03 0.14941274E+05 9.799283 7.661289 0.063510 2.068776 0.995318 28.249083 76.040406 0.676179 0.365297 -1.131190 -0.006937 0.040534 0.023099 0.047167 -0.034759 -0.010814 -0.025306 0.031694 -0.115881 -0.057753 -0.000005 0.057758 11.739396 17.200104 -5.305966 3.787386 9.267342 -0.613187 8.750743 -0.000000 141 O 4.088166 7.050294 10.244398 -0.582428 31.258723 0.48226450E+03 0.11263442E+05 7.748862 6.681981 0.570557 2.234372 0.997990 27.276213 70.277867 0.755377 0.347181 -1.150521 0.024009 -0.001186 -0.026051 0.035447 -0.000998 0.045340 0.024151 0.003681 0.146496 -0.050855 -0.024493 0.075349 8.453012 8.290465 1.064265 3.276426 5.455024 0.465219 11.613545 0.000002 142 O 4.764719 7.791574 8.262048 -0.588051 30.432170 0.45094836E+03 0.10343353E+05 7.585378 6.453520 0.984779 2.363509 0.998580 27.238952 69.257138 0.771035 0.346336 -1.152713 0.021478 -0.004213 0.020486 0.029979 -0.014174 -0.078452 -0.004638 -0.007719 -0.194506 -0.110271 0.034520 0.075751 8.383522 11.619560 2.122865 -3.397839 5.691260 -0.879383 7.839746 0.000001 143 O 8.255000 6.343045 11.313900 -0.565358 28.400703 0.42964971E+03 0.97531594E+04 7.168758 6.259623 0.655762 2.232871 0.999324 27.712208 70.492199 0.788973 0.341990 -1.154364 -0.011087 0.013525 -0.014146 0.022493 0.051038 0.049716 -0.018965 -0.074616 0.095219 -0.100326 0.044271 0.056055 7.650093 5.807703 -0.456485 -0.584186 7.696135 -3.356446 9.446442 0.000005 144 O 7.217444 7.983922 10.201850 -0.572060 42.485806 0.60254460E+03 0.14941274E+05 9.799283 7.661289 0.063510 2.068776 0.995318 28.249084 76.040409 0.676179 0.365297 -1.131190 0.006937 -0.040534 0.023099 0.047167 -0.034759 0.010814 0.025306 0.031694 -0.115881 -0.057753 -0.000005 0.057758 11.739397 17.200105 -5.305966 -3.787387 9.267342 0.613187 8.750743 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000131 The total net atomic charge of the unit cell is -0.000000 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= 103788 The rms potential error without charges in kcal/mol is= 6.20528 The rms potential error with partial charges in kcal/mol is= 1.08822 The RRMSE value at monopole order= 0.17537 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.08870 The RRMSE value at monopole order with cloud penetration is= 0.17545 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42649 The RRMSE value at dipole order= 0.06873 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42930 The RRMSE value at dipole order with cloud penetration= 0.06918 ****************************************************** 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.