228 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.997000 0.000000 0.000000 }, { 0.000000 13.835900 0.000000 }, { 0.000000 -1.882534 21.843228 }] Zn 3.595880 5.601428 3.522657 0.866651 Zn 7.881381 -0.357465 4.985717 0.951157 Zn 10.094380 0.375255 7.398957 0.866651 Zn 1.382881 6.334148 5.935897 0.951157 Zn 9.401120 6.351938 18.320571 0.866651 Zn 5.115619 12.310831 16.857511 0.951157 Zn 2.902620 11.578111 14.444271 0.866651 Zn 11.614119 5.619218 15.907331 0.951157 H 4.429378 10.205589 5.471729 0.114713 H 4.727009 12.194040 2.081660 0.136303 H 2.097716 9.006200 2.483575 0.137727 H -0.007798 7.700988 20.646219 0.135114 H 0.933185 9.153058 16.994031 0.125058 H 3.173867 10.158208 20.132903 0.132920 H 2.299169 5.853712 0.629085 0.093796 H 2.590302 5.158316 20.593795 0.127277 H 4.253918 6.303225 20.200617 0.126727 H 6.550488 7.643729 21.487183 0.121793 H 7.739713 9.774153 1.487524 0.139223 H 8.133523 9.351790 3.835671 0.139059 H 7.542159 8.213331 5.727294 0.135214 H 5.842151 6.566210 5.622447 0.103196 H 10.927878 9.606994 5.449885 0.114713 H 11.225509 7.618543 8.839954 0.136303 H 8.596216 10.806383 8.438039 0.137727 H 6.490702 10.229061 12.118623 0.135114 H 7.431685 8.776991 15.770811 0.125058 H 9.672367 7.771841 12.631939 0.132920 H 8.797669 0.122971 10.292529 0.093796 H 9.088802 -1.064167 12.171047 0.127277 H 10.752418 11.626824 12.564225 0.126727 H 0.051988 10.286320 11.277659 0.121793 H 1.241213 10.038430 9.434090 0.139223 H 1.635023 10.460793 7.085943 0.139059 H 1.043659 11.599252 5.194320 0.135214 H 12.340651 13.246373 5.299167 0.103196 H 8.567622 1.747777 16.371499 0.114713 H 8.269991 -0.240674 19.761568 0.136303 H 10.899284 2.947166 19.359653 0.137727 H 0.007798 4.252378 1.197009 0.135114 H 12.063815 2.800308 4.849197 0.125058 H 9.823133 1.795158 1.710325 0.132920 H 10.697831 6.099654 21.214143 0.093796 H 10.406698 6.795050 1.249433 0.127277 H 8.743082 5.650141 1.642611 0.126727 H 6.446512 4.309637 0.356045 0.121793 H 5.257286 2.179213 20.355704 0.139224 H 4.863477 2.601576 18.007557 0.139059 H 5.454841 3.740035 16.115934 0.135214 H 7.154848 5.387156 16.220781 0.103196 H 2.069122 2.346372 16.393343 0.114713 H 1.771491 4.334823 13.003274 0.136303 H 4.400784 1.146983 13.405189 0.137727 H 6.506298 1.724305 9.724605 0.135114 H 5.565315 3.176375 6.072417 0.125058 H 3.324633 4.181525 9.211289 0.132920 H 4.199331 11.830395 11.550699 0.093796 H 3.908198 -0.818367 9.672181 0.127277 H 2.244582 0.326542 9.279003 0.126727 H 12.945012 1.667046 10.565569 0.121793 H 11.755786 1.914936 12.409138 0.139224 H 11.361977 1.492573 14.757285 0.139059 H 11.953341 0.354114 16.648908 0.135213 H 0.656349 -1.293007 16.544061 0.103196 C 2.800853 8.332983 4.916911 0.616609 C 3.206360 9.392845 4.097790 -0.015928 C 4.160340 10.305353 4.587078 -0.119908 C 4.724410 11.323791 3.879357 -0.004560 C 4.320203 11.535298 2.597160 -0.174809 C 3.257048 10.735981 2.046710 0.138338 C 2.734569 9.582534 2.843988 -0.169205 C 1.655818 8.828792 20.595980 0.099116 C 0.548473 8.192117 20.084848 -0.162842 C 0.266438 8.285944 18.739305 -0.007507 C 1.098246 9.108958 17.907078 -0.121182 C 2.145805 9.843811 18.450975 -0.010737 C 2.452534 9.698472 19.768121 -0.162787 C 5.818757 12.092030 4.373014 0.616787 C 2.963316 10.699825 17.524822 0.622228 C 12.195085 7.491211 18.151722 0.640107 C 3.016604 6.446134 0.594136 0.162280 C 3.227155 5.251334 21.264382 -0.100252 C 4.127847 5.934282 21.045950 -0.066336 C 5.049334 8.081915 0.268672 0.033865 C 6.303545 9.034163 0.393178 -0.135154 C 7.026178 9.173298 1.491892 -0.114103 C 6.755841 8.469272 2.645215 0.070843 C 7.444682 8.729485 3.816012 -0.063878 C 7.100261 8.048782 4.923464 -0.104679 C 6.029308 7.066358 4.860118 0.121866 C 5.614704 7.561326 2.664874 0.098570 C 4.801092 7.375893 1.509367 0.088891 C 9.299354 11.479600 6.004703 0.616609 C 9.704860 10.419738 6.823824 -0.015928 C 10.658840 9.507230 6.334536 -0.119908 C 11.222910 8.488792 7.042257 -0.004560 C 10.818703 8.277285 8.324454 -0.174809 C 9.755548 9.076602 8.874904 0.138338 C 9.233069 10.230049 8.077626 -0.169205 C 8.154318 9.101257 12.168862 0.099116 C 7.046973 9.737932 12.679994 -0.162842 C 6.764938 9.644105 14.025537 -0.007507 C 7.596747 8.821091 14.857764 -0.121182 C 8.644305 8.086238 14.313867 -0.010737 C 8.951034 8.231577 12.996721 -0.162787 C 12.317257 7.720553 6.548600 0.616787 C 9.461816 7.230224 15.240020 0.622228 C 5.696585 10.438838 14.613120 0.640108 C 9.515104 -0.469451 10.327478 0.162280 C 9.725655 12.678715 11.500460 -0.100252 C 10.626347 11.995767 11.718892 -0.066336 C 11.547834 11.730668 10.652942 0.033865 C 12.802045 10.778420 10.528436 -0.135154 C 0.527678 10.639285 9.429722 -0.114103 C 0.257341 11.343311 8.276399 0.070843 C 0.946182 11.083098 7.105602 -0.063878 C 0.601761 11.763801 5.998150 -0.104679 C 12.527808 12.746225 6.061496 0.121866 C 12.113204 12.251257 8.256740 0.098570 C 11.299592 12.436690 9.412247 0.088891 C 10.196146 3.620383 16.926317 0.616609 C 9.790640 2.560521 17.745438 -0.015928 C 8.836660 1.648013 17.256150 -0.119908 C 8.272590 0.629575 17.963871 -0.004560 C 8.676797 0.418068 19.246068 -0.174809 C 9.739952 1.217385 19.796518 0.138338 C 10.262431 2.370832 18.999240 -0.169205 C 11.341182 3.124574 1.247248 0.099116 C 12.448527 3.761249 1.758380 -0.162842 C 12.730561 3.667422 3.103923 -0.007507 C 11.898753 2.844408 3.936150 -0.121181 C 10.851195 2.109555 3.392253 -0.010737 C 10.544466 2.254894 2.075107 -0.162787 C 7.178243 -0.138664 17.470214 0.616787 C 10.033684 1.253541 4.318406 0.622228 C 0.801915 4.462155 3.691506 0.640108 C 9.980396 5.507232 21.249092 0.162281 C 9.769845 6.702032 0.578846 -0.100252 C 8.869153 6.019084 0.797278 -0.066336 C 7.947666 3.871451 21.574556 0.033865 C 6.693455 2.919203 21.450050 -0.135154 C 5.970822 2.780068 20.351336 -0.114103 C 6.241159 3.484094 19.198013 0.070843 C 5.552318 3.223881 18.027216 -0.063878 C 5.896739 3.904584 16.919764 -0.104679 C 6.967692 4.887008 16.983110 0.121866 C 7.382296 4.392040 19.178354 0.098570 C 8.195908 4.577473 20.333861 0.088891 C 3.697646 0.473766 15.838525 0.616609 C 3.292140 1.533628 15.019404 -0.015928 C 2.338160 2.446136 15.508692 -0.119908 C 1.774090 3.464574 14.800971 -0.004560 C 2.178297 3.676081 13.518774 -0.174809 C 3.241452 2.876764 12.968324 0.138338 C 3.763931 1.723317 13.765602 -0.169205 C 4.842682 2.852109 9.674366 0.099116 C 5.950027 2.215434 9.163234 -0.162842 C 6.232061 2.309261 7.817691 -0.007507 C 5.400253 3.132275 6.985464 -0.121181 C 4.352695 3.867128 7.529361 -0.010737 C 4.045966 3.721789 8.846507 -0.162787 C 0.679743 4.232813 15.294628 0.616787 C 3.535184 4.723142 6.603208 0.622228 C 7.300415 1.514528 7.230108 0.640108 C 3.481896 12.422817 11.515750 0.162281 C 3.271345 -0.725349 10.342768 -0.100252 C 2.370653 -0.042401 10.124336 -0.066336 C 1.449166 0.222698 11.190286 0.033865 C 0.194955 1.174946 11.314792 -0.135154 C 12.469322 1.314081 12.413506 -0.114103 C 12.739659 0.610055 13.566829 0.070843 C 12.050818 0.870268 14.737626 -0.063878 C 12.395239 0.189565 15.845078 -0.104679 C 0.469192 -0.792859 15.781732 0.121866 C 0.883796 -0.297891 13.586488 0.098570 C 1.697408 -0.483324 12.430981 0.088891 N 3.737937 6.567960 1.620768 -0.251571 N 5.319672 6.854589 3.785431 -0.271978 N 2.939921 11.046203 0.646560 -0.195141 N 1.995039 10.497711 0.187852 0.366526 N 10.236437 -0.591277 9.300846 -0.251571 N 11.818172 12.957994 7.136183 -0.271978 N 9.438421 8.766380 10.275054 -0.195141 N 8.493539 9.314872 10.733762 0.366526 N 9.259063 5.385406 20.222460 -0.251571 N 7.677328 5.098777 18.057797 -0.271978 N 10.057079 0.907163 21.196668 -0.195141 N 11.001960 1.455655 21.655376 0.366526 N 2.760563 12.544643 12.542382 -0.251571 N 1.178828 -1.004628 14.707045 -0.271978 N 3.558579 3.186986 11.568174 -0.195141 N 4.503460 2.638494 11.109466 0.366526 O 2.347258 7.281476 4.370830 -0.612822 O 2.720272 8.403399 6.122657 -0.549453 O 6.118988 11.916111 5.611525 -0.642455 O 6.385426 12.853704 3.754851 -0.521890 O 3.930293 11.311538 18.068718 -0.537232 O 2.618895 10.789848 16.351840 -0.573263 O 11.203414 7.214622 18.824494 -0.553535 O 12.373144 7.148227 16.945976 -0.565038 O 0.943582 9.768547 0.781988 -0.453712 O 8.845758 12.531107 6.550784 -0.612822 O 9.218772 11.409184 4.798957 -0.549453 O 12.617488 7.896472 5.310089 -0.642455 O 12.883926 6.958879 7.166763 -0.521890 O 10.428793 6.618511 14.696124 -0.537232 O 9.117395 7.140201 16.413002 -0.573263 O 4.704914 10.715427 13.940348 -0.553535 O 5.874644 10.781822 15.818866 -0.565038 O 7.442082 10.044036 10.139626 -0.453712 O 10.649742 4.671890 17.472398 -0.612822 O 10.276728 3.549967 15.720571 -0.549453 O 6.878012 0.037255 16.231703 -0.642455 O 6.611574 -0.900338 18.088377 -0.521890 O 9.066707 0.641828 3.774510 -0.537232 O 10.378104 1.163518 5.491388 -0.573263 O 1.793586 4.738744 3.018734 -0.553535 O 0.623856 4.805139 4.897252 -0.565038 O 12.053418 2.184819 21.061240 -0.453712 O 4.151242 -0.577741 15.292444 -0.612822 O 3.778228 0.544182 17.044271 -0.549453 O 0.379512 4.056894 16.533139 -0.642455 O 0.113074 4.994487 14.676465 -0.521890 O 2.568207 5.334855 7.147104 -0.537232 O 3.879604 4.813165 5.430226 -0.573263 O 8.292086 1.237939 7.902880 -0.553535 O 7.122356 1.171544 6.024362 -0.565038 O 5.554918 1.909330 11.703602 -0.453712 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 3.595880 5.601428 3.522657 0.866651 91.097281 0.17635083E+04 0.55353082E+05 16.707546 13.863073 0.533177 2.013565 0.998058 46.649331 126.935351 0.477495 0.408670 -1.136541 -0.033201 -0.121142 0.042679 0.132662 -0.123975 -0.004066 0.062103 -0.146005 -0.233803 -0.125056 -0.069376 0.194431 19.802662 20.708693 6.210728 -3.177049 18.310655 -5.045082 20.388638 -0.000001 2 Zn 7.881381 -0.357465 4.985717 0.951157 91.670018 0.18550064E+04 0.58978823E+05 17.054998 14.361029 0.127711 1.915049 0.998102 45.229226 123.953237 0.462060 0.416924 -1.130628 -0.034745 0.001267 -0.019736 0.039979 -0.036018 -0.007543 -0.025779 -0.030938 0.049226 -0.053707 0.009631 0.044076 20.761956 24.718020 5.855859 2.074180 23.803418 1.102435 13.764429 -0.000002 3 Zn 10.094380 0.375255 7.398957 0.866651 91.097268 0.17635081E+04 0.55353072E+05 16.707545 13.863072 0.533177 2.013565 0.998058 46.649329 126.935342 0.477495 0.408670 -1.136541 -0.033201 0.121142 -0.042679 0.132662 0.123975 0.004066 0.062103 -0.146005 -0.233803 -0.125056 -0.069376 0.194431 19.802660 20.708692 -6.210727 3.177047 18.310653 -5.045080 20.388634 -0.000001 4 Zn 1.382881 6.334148 5.935897 0.951157 91.670016 0.18550063E+04 0.58978819E+05 17.054998 14.361029 0.127711 1.915049 0.998102 45.229225 123.953235 0.462060 0.416924 -1.130628 -0.034745 -0.001267 0.019736 0.039979 0.036018 0.007543 -0.025779 -0.030938 0.049226 -0.053707 0.009631 0.044076 20.761956 24.718020 -5.855860 -2.074180 23.803419 1.102434 13.764429 -0.000002 5 Zn 9.401120 6.351938 18.320571 0.866651 91.097284 0.17635085E+04 0.55353092E+05 16.707547 13.863074 0.533177 2.013565 0.998058 46.649333 126.935360 0.477495 0.408670 -1.136541 0.033201 0.121142 -0.042679 0.132662 -0.123975 -0.004066 0.062103 -0.146005 -0.233803 -0.125056 -0.069376 0.194431 19.802663 20.708698 6.210729 -3.177045 18.310657 -5.045080 20.388634 -0.000001 6 Zn 5.115619 12.310831 16.857511 0.951157 91.670028 0.18550066E+04 0.58978829E+05 17.054999 14.361030 0.127711 1.915049 0.998102 45.229228 123.953245 0.462060 0.416924 -1.130628 0.034745 -0.001267 0.019736 0.039979 -0.036018 -0.007543 -0.025779 -0.030938 0.049226 -0.053707 0.009631 0.044076 20.761958 24.718021 5.855858 2.074179 23.803421 1.102435 13.764431 -0.000002 7 Zn 2.902620 11.578111 14.444271 0.866651 91.097268 0.17635082E+04 0.55353078E+05 16.707545 13.863072 0.533177 2.013565 0.998058 46.649331 126.935348 0.477495 0.408670 -1.136541 0.033201 -0.121142 0.042679 0.132662 0.123975 0.004066 0.062103 -0.146005 -0.233803 -0.125056 -0.069376 0.194431 19.802660 20.708694 -6.210727 3.177044 18.310654 -5.045079 20.388631 -0.000001 8 Zn 11.614119 5.619218 15.907331 0.951157 91.670023 0.18550065E+04 0.58978825E+05 17.054998 14.361029 0.127711 1.915049 0.998102 45.229227 123.953239 0.462060 0.416924 -1.130628 0.034745 0.001267 -0.019736 0.039979 0.036018 0.007543 -0.025779 -0.030938 0.049226 -0.053707 0.009631 0.044076 20.761956 24.718019 -5.855859 -2.074179 23.803419 1.102435 13.764430 -0.000002 9 H 4.429378 10.205589 5.471729 0.114713 1.283099 0.10523609E+02 0.11073636E+03 1.946084 1.893137 -1.529102 2.152192 0.992677 3.870570 11.249431 0.455775 1.277116 -0.708690 0.009914 0.000263 0.037647 0.038931 -0.002980 0.004451 -0.003724 -0.003263 0.040689 -0.010369 -0.004943 0.015312 1.949501 1.827195 0.134179 0.184503 1.709574 0.002226 2.311732 -0.000000 10 H 4.727009 12.194040 2.081660 0.136303 1.233568 0.95131680E+01 0.96589457E+02 1.840357 1.761148 -1.222137 2.318603 0.995685 3.424521 9.447051 0.493405 1.222638 -0.724020 0.018043 0.028991 -0.021390 0.040294 0.001993 -0.006811 -0.011434 -0.011276 0.014222 -0.011826 -0.005260 0.017086 1.853011 1.715358 0.338962 -0.058718 1.993818 -0.279015 1.849857 0.000000 11 H 2.097716 9.006200 2.483575 0.137727 1.040217 0.80809251E+01 0.80605720E+02 1.775736 1.725713 -1.403810 2.225159 0.994360 3.749338 11.053986 0.444318 1.381998 -0.686170 -0.033184 -0.029063 -0.006066 0.044527 0.015057 -0.005238 0.002623 0.004827 -0.013916 -0.015619 -0.002193 0.017812 1.795189 1.812847 0.266376 0.272896 1.736259 0.129154 1.836461 -0.000001 12 H -0.007798 7.700988 20.646219 0.135114 1.107627 0.81536189E+01 0.80395707E+02 1.754212 1.656678 -1.373499 2.233326 0.995220 3.566690 9.993949 0.492115 1.262283 -0.711646 -0.026863 -0.017896 0.020968 0.038491 0.007702 -0.011009 -0.002628 -0.004225 -0.020427 -0.014775 -0.000546 0.015321 1.800780 1.894076 0.391140 -0.156361 1.644281 -0.233157 1.863984 -0.000000 13 H 0.933185 9.153058 16.994031 0.125058 1.131188 0.84610209E+01 0.83475189E+02 1.724241 1.646900 -1.296499 2.268319 0.995872 3.453802 9.410097 0.516450 1.202107 -0.726664 -0.005762 -0.001817 -0.041068 0.041510 -0.003570 0.005742 0.000684 0.009073 0.041308 -0.012919 -0.002694 0.015613 1.749982 1.526530 0.167421 0.122130 1.581963 -0.150971 2.141453 0.000000 14 H 3.173867 10.158208 20.132903 0.132920 1.258552 0.96631675E+01 0.98529923E+02 1.850822 1.760136 -1.463220 2.193112 0.993268 3.566944 9.871656 0.499636 1.202276 -0.726823 0.031263 0.026484 0.009395 0.042037 0.007170 0.004149 0.008866 0.006321 -0.038449 -0.016781 0.000072 0.016709 1.875970 1.951312 0.367118 0.239508 1.754646 -0.009657 1.921950 0.000001 15 H 2.299169 5.853712 0.629085 0.093796 1.116481 0.75110980E+01 0.71793384E+02 1.710974 1.551123 -0.779971 2.505435 0.999737 3.282671 8.748956 0.533463 1.201214 -0.728179 -0.038085 -0.028640 0.000438 0.047654 0.012771 0.007357 0.001296 0.008636 -0.006042 -0.013532 -0.003395 0.016927 1.802095 2.160117 0.676124 -0.062246 1.818819 -0.058106 1.427348 -0.000001 16 H 2.590302 5.158316 20.593795 0.127277 0.961496 0.65034956E+01 0.59526077E+02 1.508951 1.415361 -0.701859 2.557774 0.999868 2.973856 7.572625 0.579331 1.155098 -0.740747 -0.020844 0.005362 -0.028209 0.035482 0.009472 0.007699 -0.007626 0.013583 0.025439 -0.019715 0.005896 0.013819 1.549241 1.717831 0.101603 0.453411 1.240099 0.080145 1.689794 0.000000 17 H 4.253918 6.303225 20.200617 0.126727 0.998586 0.70047160E+01 0.65604819E+02 1.578485 1.495364 -0.703535 2.559212 0.999893 3.050765 7.972820 0.546294 1.197112 -0.730915 -0.002699 0.008140 -0.034624 0.035670 0.010048 0.002924 -0.006022 0.009864 0.033919 -0.018342 0.005476 0.012865 1.603421 1.356025 0.031610 -0.148312 1.414229 -0.300901 2.040010 0.000001 18 H 6.550488 7.643729 21.487183 0.121793 1.013370 0.73027535E+01 0.68835574E+02 1.567579 1.506497 -0.727824 2.541303 0.999879 3.062975 7.925815 0.557569 1.165417 -0.738794 0.014723 0.027479 -0.030113 0.043344 0.013174 0.003106 -0.007246 0.001648 0.017865 -0.018449 0.006451 0.011999 1.583455 1.392622 0.088006 -0.169118 1.468769 -0.281182 1.888976 0.000000 19 H 7.739713 9.774153 1.487524 0.139223 0.960781 0.68377717E+01 0.63354479E+02 1.512156 1.457573 -0.738793 2.549757 0.999783 2.945112 7.537432 0.567369 1.165138 -0.739384 0.027480 0.029810 -0.000162 0.040544 0.014533 0.003532 -0.006551 0.002393 0.008306 -0.018432 0.004860 0.013572 1.523406 1.697165 0.365686 0.005407 1.529003 0.032286 1.344050 -0.000000 20 H 8.133523 9.351790 3.835671 0.139059 0.963033 0.67514276E+01 0.63770546E+02 1.638545 1.540377 -0.902629 2.468821 0.999314 3.313653 9.213613 0.492030 1.317923 -0.701052 0.025622 0.025765 0.002738 0.036439 0.003670 -0.001083 -0.006593 0.006472 0.013595 -0.009548 0.000823 0.008725 1.691740 1.890094 0.504851 0.205867 1.724075 0.177910 1.461051 0.000000 21 H 7.542159 8.213331 5.727294 0.135214 0.999051 0.68936897E+01 0.64999670E+02 1.641315 1.528583 -0.802122 2.517570 0.999723 3.189903 8.662102 0.511080 1.271035 -0.712381 0.019096 0.013599 0.033295 0.040720 0.009882 0.005265 -0.004748 0.001873 0.028126 -0.016536 0.005166 0.011371 1.704107 1.657125 0.169331 0.519255 1.370263 0.183268 2.084934 -0.000000 22 H 5.842151 6.566210 5.622447 0.103196 1.136158 0.80507738E+01 0.78574007E+02 1.759133 1.629971 -0.801876 2.501908 0.999618 3.328287 9.067067 0.507120 1.237524 -0.720241 -0.009952 -0.023346 0.043271 0.050165 0.005432 0.003935 -0.006676 0.000086 0.045572 -0.014919 -0.002323 0.017242 1.814514 1.490082 0.187860 -0.157903 1.825232 -0.577007 2.128228 0.000000 23 H 10.927878 9.606994 5.449885 0.114713 1.283099 0.10523609E+02 0.11073636E+03 1.946084 1.893136 -1.529102 2.152192 0.992677 3.870570 11.249430 0.455775 1.277116 -0.708690 0.009914 -0.000263 -0.037647 0.038931 0.002980 -0.004451 -0.003724 -0.003263 0.040689 -0.010369 -0.004943 0.015312 1.949500 1.827195 -0.134179 -0.184503 1.709574 0.002226 2.311732 -0.000000 24 H 11.225509 7.618543 8.839954 0.136303 1.233570 0.95131848E+01 0.96589669E+02 1.840358 1.761149 -1.222138 2.318602 0.995685 3.424524 9.447061 0.493405 1.222638 -0.724020 0.018043 -0.028991 0.021390 0.040293 -0.001993 0.006811 -0.011434 -0.011276 0.014222 -0.011826 -0.005260 0.017086 1.853013 1.715359 -0.338962 0.058718 1.993820 -0.279016 1.849859 0.000000 25 H 8.596216 10.806383 8.438039 0.137727 1.040217 0.80809244E+01 0.80605714E+02 1.775737 1.725713 -1.403810 2.225159 0.994360 3.749338 11.053987 0.444318 1.381998 -0.686170 -0.033184 0.029063 0.006066 0.044527 -0.015057 0.005238 0.002623 0.004827 -0.013916 -0.015619 -0.002193 0.017812 1.795189 1.812847 -0.266376 -0.272896 1.736259 0.129154 1.836461 -0.000001 26 H 6.490702 10.229061 12.118623 0.135114 1.107627 0.81536193E+01 0.80395710E+02 1.754212 1.656677 -1.373498 2.233326 0.995220 3.566690 9.993948 0.492115 1.262283 -0.711646 -0.026863 0.017896 -0.020968 0.038491 -0.007702 0.011009 -0.002628 -0.004225 -0.020427 -0.014775 -0.000546 0.015321 1.800780 1.894075 -0.391140 0.156361 1.644281 -0.233157 1.863984 -0.000000 27 H 7.431685 8.776991 15.770811 0.125058 1.131189 0.84610264E+01 0.83475256E+02 1.724241 1.646901 -1.296499 2.268319 0.995872 3.453803 9.410100 0.516450 1.202107 -0.726664 -0.005762 0.001818 0.041068 0.041510 0.003570 -0.005742 0.000684 0.009073 0.041308 -0.012919 -0.002694 0.015613 1.749982 1.526530 -0.167421 -0.122131 1.581963 -0.150970 2.141454 0.000000 28 H 9.672367 7.771841 12.631939 0.132920 1.258552 0.96631659E+01 0.98529901E+02 1.850821 1.760135 -1.463220 2.193112 0.993268 3.566944 9.871655 0.499636 1.202275 -0.726823 0.031264 -0.026484 -0.009395 0.042037 -0.007170 -0.004149 0.008866 0.006321 -0.038449 -0.016781 0.000072 0.016709 1.875969 1.951312 -0.367118 -0.239508 1.754646 -0.009657 1.921950 0.000001 29 H 8.797669 0.122971 10.292529 0.093796 1.116481 0.75110968E+01 0.71793372E+02 1.710974 1.551123 -0.779971 2.505435 0.999737 3.282671 8.748957 0.533463 1.201215 -0.728179 -0.038085 0.028640 -0.000438 0.047654 -0.012771 -0.007357 0.001296 0.008636 -0.006042 -0.013532 -0.003395 0.016927 1.802095 2.160118 -0.676124 0.062246 1.818819 -0.058106 1.427349 -0.000001 30 H 9.088802 -1.064167 12.171047 0.127277 0.961495 0.65034946E+01 0.59526066E+02 1.508951 1.415361 -0.701860 2.557774 0.999868 2.973856 7.572625 0.579331 1.155098 -0.740747 -0.020844 -0.005362 0.028209 0.035482 -0.009472 -0.007699 -0.007626 0.013583 0.025439 -0.019715 0.005896 0.013819 1.549241 1.717831 -0.101603 -0.453411 1.240099 0.080145 1.689794 0.000000 31 H 10.752418 11.626824 12.564225 0.126727 0.998586 0.70047143E+01 0.65604796E+02 1.578485 1.495364 -0.703535 2.559212 0.999893 3.050765 7.972818 0.546294 1.197112 -0.730915 -0.002699 -0.008140 0.034624 0.035670 -0.010048 -0.002924 -0.006022 0.009864 0.033919 -0.018342 0.005476 0.012865 1.603420 1.356024 -0.031610 0.148312 1.414228 -0.300900 2.040009 0.000001 32 H 0.051988 10.286320 11.277659 0.121793 1.013370 0.73027568E+01 0.68835610E+02 1.567579 1.506497 -0.727824 2.541303 0.999879 3.062976 7.925817 0.557569 1.165417 -0.738794 0.014723 -0.027479 0.030113 0.043344 -0.013174 -0.003106 -0.007246 0.001648 0.017865 -0.018449 0.006451 0.011999 1.583455 1.392622 -0.088006 0.169118 1.468769 -0.281182 1.888976 0.000001 33 H 1.241213 10.038430 9.434090 0.139223 0.960781 0.68377746E+01 0.63354517E+02 1.512157 1.457574 -0.738793 2.549757 0.999783 2.945112 7.537435 0.567369 1.165139 -0.739383 0.027480 -0.029810 0.000162 0.040544 -0.014533 -0.003532 -0.006551 0.002393 0.008306 -0.018432 0.004860 0.013572 1.523407 1.697167 -0.365687 -0.005407 1.529004 0.032286 1.344051 -0.000000 34 H 1.635023 10.460793 7.085943 0.139059 0.963033 0.67514276E+01 0.63770546E+02 1.638545 1.540377 -0.902629 2.468821 0.999314 3.313653 9.213613 0.492030 1.317923 -0.701052 0.025622 -0.025765 -0.002738 0.036439 -0.003670 0.001083 -0.006593 0.006472 0.013595 -0.009548 0.000823 0.008725 1.691740 1.890094 -0.504851 -0.205867 1.724075 0.177910 1.461051 0.000000 35 H 1.043659 11.599252 5.194320 0.135214 0.999051 0.68936910E+01 0.64999684E+02 1.641315 1.528583 -0.802122 2.517570 0.999723 3.189903 8.662102 0.511080 1.271035 -0.712381 0.019096 -0.013599 -0.033295 0.040720 -0.009882 -0.005265 -0.004748 0.001873 0.028126 -0.016536 0.005166 0.011371 1.704108 1.657126 -0.169331 -0.519255 1.370263 0.183268 2.084934 -0.000000 36 H 12.340651 13.246373 5.299167 0.103196 1.136158 0.80507751E+01 0.78574023E+02 1.759133 1.629972 -0.801876 2.501908 0.999618 3.328287 9.067067 0.507120 1.237524 -0.720241 -0.009952 0.023346 -0.043271 0.050165 -0.005432 -0.003935 -0.006676 0.000086 0.045572 -0.014919 -0.002323 0.017242 1.814514 1.490082 -0.187860 0.157903 1.825232 -0.577007 2.128228 0.000000 37 H 8.567622 1.747777 16.371499 0.114713 1.283098 0.10523604E+02 0.11073629E+03 1.946084 1.893136 -1.529101 2.152192 0.992677 3.870569 11.249426 0.455775 1.277116 -0.708690 -0.009914 -0.000263 -0.037647 0.038931 -0.002980 0.004451 -0.003724 -0.003263 0.040690 -0.010369 -0.004943 0.015312 1.949500 1.827194 0.134179 0.184503 1.709574 0.002226 2.311731 -0.000000 38 H 8.269991 -0.240674 19.761568 0.136303 1.233569 0.95131731E+01 0.96589517E+02 1.840357 1.761148 -1.222138 2.318603 0.995685 3.424522 9.447053 0.493405 1.222637 -0.724020 -0.018043 -0.028991 0.021390 0.040293 0.001993 -0.006811 -0.011434 -0.011276 0.014222 -0.011826 -0.005260 0.017086 1.853011 1.715358 0.338962 -0.058718 1.993819 -0.279015 1.849857 0.000000 39 H 10.899284 2.947166 19.359653 0.137727 1.040217 0.80809244E+01 0.80605714E+02 1.775737 1.725713 -1.403810 2.225159 0.994360 3.749338 11.053987 0.444318 1.381998 -0.686170 0.033184 0.029063 0.006066 0.044527 0.015057 -0.005238 0.002623 0.004827 -0.013916 -0.015619 -0.002193 0.017812 1.795189 1.812847 0.266376 0.272896 1.736259 0.129154 1.836461 -0.000001 40 H 0.007798 4.252378 1.197009 0.135114 1.107627 0.81536201E+01 0.80395716E+02 1.754212 1.656677 -1.373499 2.233326 0.995220 3.566690 9.993946 0.492116 1.262282 -0.711647 0.026863 0.017896 -0.020968 0.038491 0.007702 -0.011009 -0.002628 -0.004225 -0.020427 -0.014775 -0.000546 0.015321 1.800780 1.894075 0.391140 -0.156361 1.644281 -0.233157 1.863983 -0.000000 41 H 12.063815 2.800308 4.849197 0.125058 1.131189 0.84610278E+01 0.83475275E+02 1.724242 1.646901 -1.296499 2.268319 0.995872 3.453803 9.410101 0.516450 1.202107 -0.726664 0.005762 0.001817 0.041068 0.041510 -0.003570 0.005742 0.000684 0.009073 0.041308 -0.012919 -0.002694 0.015613 1.749983 1.526530 0.167421 0.122131 1.581963 -0.150970 2.141455 0.000000 42 H 9.823133 1.795158 1.710325 0.132920 1.258552 0.96631691E+01 0.98529945E+02 1.850822 1.760136 -1.463221 2.193112 0.993268 3.566944 9.871657 0.499635 1.202276 -0.726823 -0.031263 -0.026484 -0.009395 0.042037 0.007170 0.004149 0.008866 0.006321 -0.038449 -0.016781 0.000072 0.016709 1.875970 1.951313 0.367118 0.239508 1.754647 -0.009657 1.921951 0.000001 43 H 10.697831 6.099654 21.214143 0.093796 1.116481 0.75111021E+01 0.71793432E+02 1.710974 1.551124 -0.779971 2.505435 0.999737 3.282672 8.748959 0.533463 1.201214 -0.728179 0.038085 0.028640 -0.000438 0.047654 0.012771 0.007357 0.001296 0.008636 -0.006042 -0.013532 -0.003395 0.016927 1.802095 2.160118 0.676125 -0.062246 1.818819 -0.058106 1.427349 -0.000001 44 H 10.406698 6.795050 1.249433 0.127277 0.961496 0.65034977E+01 0.59526097E+02 1.508951 1.415361 -0.701860 2.557774 0.999868 2.973857 7.572626 0.579332 1.155097 -0.740747 0.020844 -0.005362 0.028209 0.035482 0.009472 0.007699 -0.007626 0.013583 0.025439 -0.019715 0.005896 0.013819 1.549241 1.717831 0.101603 0.453411 1.240099 0.080145 1.689793 0.000000 45 H 8.743082 5.650141 1.642611 0.126727 0.998586 0.70047157E+01 0.65604814E+02 1.578485 1.495364 -0.703535 2.559212 0.999893 3.050765 7.972819 0.546294 1.197112 -0.730915 0.002699 -0.008140 0.034624 0.035670 0.010048 0.002924 -0.006022 0.009864 0.033919 -0.018342 0.005476 0.012865 1.603421 1.356025 0.031610 -0.148312 1.414228 -0.300900 2.040010 0.000001 46 H 6.446512 4.309637 0.356045 0.121793 1.013370 0.73027547E+01 0.68835587E+02 1.567579 1.506497 -0.727824 2.541303 0.999879 3.062975 7.925815 0.557569 1.165417 -0.738794 -0.014723 -0.027479 0.030113 0.043344 0.013174 0.003106 -0.007246 0.001648 0.017865 -0.018449 0.006451 0.011999 1.583456 1.392622 0.088007 -0.169118 1.468769 -0.281182 1.888976 0.000001 47 H 5.257286 2.179213 20.355704 0.139224 0.960781 0.68377750E+01 0.63354514E+02 1.512156 1.457573 -0.738793 2.549757 0.999783 2.945112 7.537431 0.567370 1.165137 -0.739384 -0.027480 -0.029810 0.000162 0.040544 0.014533 0.003532 -0.006551 0.002393 0.008306 -0.018432 0.004860 0.013572 1.523406 1.697166 0.365686 0.005407 1.529002 0.032286 1.344050 -0.000000 48 H 4.863477 2.601576 18.007557 0.139059 0.963033 0.67514277E+01 0.63770546E+02 1.638545 1.540377 -0.902629 2.468821 0.999314 3.313653 9.213613 0.492030 1.317923 -0.701052 -0.025622 -0.025765 -0.002738 0.036439 0.003670 -0.001083 -0.006593 0.006472 0.013595 -0.009548 0.000823 0.008725 1.691740 1.890094 0.504851 0.205867 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0.10021941E+05 7.115548 6.419916 0.781825 2.305732 0.997824 26.936882 69.207658 0.759987 0.352549 -1.143354 0.012692 0.008919 0.020168 0.025444 -0.060766 -0.007867 -0.009902 0.118485 0.088896 -0.100820 0.030479 0.070340 7.510990 5.857309 0.125886 -1.851978 6.491487 0.463483 10.184173 -0.000000 213 O 6.878012 0.037255 16.231703 -0.642455 31.440571 0.53129725E+03 0.12689416E+05 7.757662 6.998053 0.794250 2.271725 0.999090 28.678306 74.276387 0.741914 0.345659 -1.153896 -0.007068 -0.004091 0.006898 0.010690 -0.052153 0.059165 0.004206 0.021670 0.195728 -0.097140 -0.001138 0.098278 8.457900 8.909304 1.783290 3.188907 6.465956 1.153383 9.998442 -0.000001 214 O 6.611574 -0.900338 18.088377 -0.521890 27.507906 0.37657365E+03 0.83090620E+04 7.212306 5.940986 0.544849 2.248893 0.998121 25.842802 65.786536 0.789779 0.351478 -1.141259 0.015058 0.012025 -0.040509 0.044859 -0.015034 -0.033934 0.025913 -0.003028 -0.208573 -0.083342 0.020060 0.063283 8.365350 9.786381 4.872211 0.554562 9.386592 -0.213085 5.923075 -0.000001 215 O 9.066707 0.641828 3.774510 -0.537232 30.916009 0.44405053E+03 0.10150973E+05 7.723094 6.392924 0.491844 2.221881 0.998060 26.469271 67.295583 0.776306 0.345142 -1.153139 0.008821 -0.000503 -0.004512 0.009921 0.009995 0.013581 0.036838 0.033467 -0.160488 -0.070973 0.018461 0.052512 8.996424 11.000992 5.099455 -0.757674 9.257386 -1.365354 6.730893 -0.000000 216 O 10.378104 1.163518 5.491388 -0.573263 38.259419 0.53406441E+03 0.12823872E+05 9.066445 7.153010 0.196580 2.110834 0.996594 27.702840 72.899245 0.710011 0.359265 -1.138197 -0.017872 -0.003954 -0.025672 0.031529 -0.063684 0.002425 0.007332 -0.051559 0.089582 -0.083963 0.029280 0.054683 10.792558 6.912922 0.675945 0.187419 9.009107 -5.522445 16.455644 -0.000000 217 O 1.793586 4.738744 3.018734 -0.553535 35.458180 0.46874790E+03 0.10887411E+05 8.580121 6.649934 0.367968 2.178657 0.996934 26.914428 69.512035 0.745408 0.353775 -1.143316 -0.028639 0.031533 0.035555 0.055485 -0.012520 -0.007060 -0.046554 0.030601 -0.149916 -0.076711 0.030149 0.046562 10.465334 16.083155 5.743057 -2.036835 8.394725 -0.592722 6.918122 -0.000001 218 O 0.623856 4.805139 4.897252 -0.565038 33.487481 0.50091926E+03 0.11804912E+05 8.164020 6.835787 0.438182 2.194361 0.997718 27.183699 70.243646 0.742969 0.349817 -1.148907 0.006460 -0.003518 -0.018994 0.020369 -0.042021 0.001580 0.006509 -0.090526 0.148545 -0.086628 0.034958 0.051671 9.142513 6.776702 2.015322 1.356377 9.274184 4.293562 11.376654 -0.000001 219 O 12.053418 2.184819 21.061240 -0.453712 25.057276 0.41216283E+03 0.92057775E+04 6.613714 6.157839 1.002865 2.378173 0.999536 26.095904 64.604977 0.794869 0.345000 -1.158561 -0.001802 -0.012584 0.001510 0.012801 0.122569 -0.098530 -0.094265 0.114694 -0.223474 -0.145628 -0.085810 0.231438 6.869568 7.430045 1.354137 -0.216748 5.321537 -1.079934 7.857121 -0.000002 220 O 4.151242 -0.577741 15.292444 -0.612822 39.733257 0.66318701E+03 0.16866404E+05 9.366899 8.049500 -0.118847 1.990700 0.996549 29.369933 80.411775 0.657335 0.366381 -1.128853 0.033552 0.049876 0.001620 0.060133 0.002535 -0.033166 0.032787 -0.017696 -0.170264 -0.077888 0.027738 0.050150 10.592275 8.518590 -3.177977 1.325680 15.465066 1.196169 7.793168 -0.000001 221 O 3.778228 0.544182 17.044271 -0.549453 27.424631 0.43840055E+03 0.10021942E+05 7.115548 6.419916 0.781825 2.305732 0.997824 26.936883 69.207660 0.759987 0.352549 -1.143354 0.012692 -0.008919 -0.020168 0.025444 0.060766 0.007867 -0.009902 0.118485 0.088896 -0.100820 0.030479 0.070340 7.510990 5.857309 -0.125886 1.851978 6.491487 0.463483 10.184173 -0.000000 222 O 0.379512 4.056894 16.533139 -0.642455 31.440575 0.53129733E+03 0.12689418E+05 7.757663 6.998054 0.794250 2.271725 0.999090 28.678308 74.276394 0.741914 0.345659 -1.153896 -0.007068 0.004091 -0.006898 0.010690 0.052153 -0.059165 0.004206 0.021670 0.195728 -0.097140 -0.001138 0.098278 8.457901 8.909304 -1.783291 -3.188907 6.465956 1.153383 9.998442 -0.000001 223 O 0.113074 4.994487 14.676465 -0.521890 27.507910 0.37657371E+03 0.83090637E+04 7.212307 5.940987 0.544849 2.248892 0.998121 25.842804 65.786543 0.789779 0.351478 -1.141259 0.015058 -0.012025 0.040509 0.044859 0.015034 0.033934 0.025913 -0.003028 -0.208573 -0.083343 0.020060 0.063283 8.365350 9.786382 -4.872211 -0.554562 9.386593 -0.213085 5.923076 -0.000001 224 O 2.568207 5.334855 7.147104 -0.537232 30.916017 0.44405064E+03 0.10150976E+05 7.723096 6.392925 0.491844 2.221881 0.998060 26.469271 67.295589 0.776306 0.345142 -1.153139 0.008821 0.000503 0.004512 0.009921 -0.009995 -0.013581 0.036838 0.033467 -0.160488 -0.070973 0.018461 0.052512 8.996427 11.000996 -5.099457 0.757675 9.257389 -1.365355 6.730895 -0.000000 225 O 3.879604 4.813165 5.430226 -0.573263 38.259427 0.53406454E+03 0.12823876E+05 9.066447 7.153012 0.196580 2.110834 0.996594 27.702842 72.899255 0.710011 0.359265 -1.138197 -0.017872 0.003954 0.025672 0.031529 0.063684 -0.002425 0.007332 -0.051559 0.089582 -0.083963 0.029280 0.054683 10.792560 6.912924 -0.675945 -0.187419 9.009108 -5.522447 16.455648 0.000000 226 O 8.292086 1.237939 7.902880 -0.553535 35.458186 0.46874800E+03 0.10887414E+05 8.580122 6.649935 0.367968 2.178657 0.996934 26.914429 69.512041 0.745408 0.353775 -1.143316 -0.028639 -0.031533 -0.035555 0.055485 0.012520 0.007060 -0.046554 0.030601 -0.149916 -0.076711 0.030149 0.046562 10.465336 16.083159 -5.743058 2.036835 8.394727 -0.592722 6.918123 -0.000001 227 O 7.122356 1.171544 6.024362 -0.565038 33.487477 0.50091918E+03 0.11804910E+05 8.164019 6.835786 0.438182 2.194361 0.997718 27.183698 70.243640 0.742969 0.349817 -1.148907 0.006460 0.003518 0.018994 0.020369 0.042021 -0.001580 0.006509 -0.090526 0.148545 -0.086628 0.034958 0.051671 9.142512 6.776701 -2.015321 -1.356377 9.274182 4.293562 11.376652 -0.000001 228 O 5.554918 1.909330 11.703602 -0.453712 25.057295 0.41216322E+03 0.92057887E+04 6.613718 6.157843 1.002864 2.378173 0.999536 26.095908 64.605000 0.794868 0.345000 -1.158561 -0.001802 0.012583 -0.001510 0.012801 -0.122569 0.098529 -0.094265 0.114694 -0.223474 -0.145628 -0.085810 0.231438 6.869572 7.430050 -1.354138 0.216747 5.321540 -1.079935 7.857127 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000013 The total net atomic charge of the unit cell is -0.000004 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= 148556 The rms potential error without charges in kcal/mol is= 5.66233 The rms potential error with partial charges in kcal/mol is= 1.40055 The RRMSE value at monopole order= 0.24735 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.39560 The RRMSE value at monopole order with cloud penetration is= 0.24647 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52872 The RRMSE value at dipole order= 0.09338 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51159 The RRMSE value at dipole order with cloud penetration= 0.09035 ****************************************************** 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.