54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.646700 0.000000 0.000000 }, { -2.215576 15.130647 0.000000 }, { 2.215576 7.565325 13.103524 }] Zn 4.340230 7.962428 5.569129 1.021004 Zn -0.090906 8.407117 3.423296 1.021037 Zn 2.124662 6.326427 4.111100 1.021676 Zn 2.306470 14.733544 7.534395 1.021004 Zn 6.737606 14.288855 9.680228 1.021037 Zn 4.522038 16.369545 8.992424 1.021676 H 2.162771 11.087890 7.524830 0.146998 H 6.593907 16.103398 12.842240 0.147292 H 4.378331 18.200656 5.839979 0.147603 H 4.483929 11.608082 5.578694 0.146999 H 0.052793 6.592574 0.261284 0.147293 H 2.268369 4.495316 7.263545 0.147603 C 1.666328 9.235672 5.698067 0.644668 C 0.818874 10.277644 6.123801 -0.145670 C 6.156572 10.394528 5.606867 0.292846 C 1.283611 11.205001 7.133296 -0.198107 C 3.881892 7.882160 2.256165 0.644557 C 3.034437 7.729869 1.140924 -0.146880 C 1.725436 7.223749 1.298166 0.291606 C 5.714748 15.705764 12.936585 -0.196812 C 6.097463 5.578141 5.149292 0.644522 C 5.250010 4.688459 5.838799 -0.146993 C 3.941009 5.077695 6.198491 0.292265 C 3.499173 18.481178 6.137167 -0.197744 C 4.980372 13.460300 7.405457 0.644668 C 5.827826 12.418328 6.979723 -0.145670 C 0.490128 12.301444 7.496657 0.292846 C 5.363089 11.490971 5.970228 -0.198107 C 2.764808 14.813812 10.847359 0.644557 C 3.612263 14.966103 11.962600 -0.146880 C 4.921264 15.472223 11.805358 0.291606 C 0.931952 6.990208 0.166939 -0.196812 C 0.549237 17.117831 7.954232 0.644523 C 1.396690 18.007513 7.264725 -0.146993 C 2.705691 17.618277 6.905033 0.292265 C 3.147527 4.214794 6.966357 -0.197744 O 2.779119 9.062275 6.278816 -0.560995 O 1.205579 8.316712 4.958111 -0.584766 O 5.627627 9.394998 4.802311 -0.616071 O 4.994682 8.471801 2.115957 -0.561191 O 3.421144 7.700819 3.421985 -0.584450 O 1.196493 7.026748 2.566063 -0.615373 O 0.563553 5.161896 4.708751 -0.561683 O 5.636713 6.678441 4.723427 -0.583794 O 3.412064 6.274226 5.735150 -0.615545 O 3.867581 13.633697 6.824708 -0.560995 O 5.441121 14.379260 8.145413 -0.584766 O 1.019073 13.300974 8.301213 -0.616071 O 1.652018 14.224171 10.987567 -0.561191 O 3.225556 14.995153 9.681539 -0.584450 O 5.450207 15.669224 10.537461 -0.615373 O 6.083147 17.534076 8.394773 -0.561683 O 1.009987 16.017531 8.380097 -0.583794 O 3.234636 16.421746 7.368374 -0.615545 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 4.340230 7.962428 5.569129 1.021004 79.686493 0.14375890E+04 0.42983226E+05 15.475258 12.634192 0.252826 1.973073 0.998135 43.083359 115.356718 0.491983 0.416382 -1.128418 0.005826 0.012421 0.019724 0.024027 0.006945 0.064842 0.014615 0.031715 0.303634 -0.067942 -0.060573 0.128515 19.336326 22.172531 0.102847 -1.416357 25.295446 1.111349 10.541002 0.000006 2 Zn -0.090906 8.407117 3.423296 1.021037 79.703157 0.14378795E+04 0.42994395E+05 15.477747 12.635754 0.252218 1.972858 0.998191 43.085536 115.368646 0.491933 0.416400 -1.128397 0.006114 0.010904 -0.020862 0.024321 0.052444 -0.038529 -0.079548 -0.081638 -0.036285 -0.067793 -0.060400 0.128193 19.339588 22.178465 -1.278674 0.621082 13.268327 5.833544 22.571971 0.000006 3 Zn 2.124662 6.326427 4.111100 1.021676 79.724247 0.14382627E+04 0.43009811E+05 15.482535 12.639063 0.251380 1.972553 0.998122 43.084124 115.379745 0.491761 0.416507 -1.128295 0.005967 -0.023347 0.001411 0.024138 -0.059113 -0.026846 0.064804 -0.106938 -0.109825 -0.066966 -0.060938 0.127904 19.346784 22.185351 1.177734 0.794079 15.200756 -6.949237 20.654246 0.000006 4 Zn 2.306470 14.733544 7.534395 1.021004 79.686504 0.14375893E+04 0.42983235E+05 15.475261 12.634194 0.252826 1.973073 0.998135 43.083358 115.356724 0.491983 0.416382 -1.128418 -0.005826 -0.012422 -0.019724 0.024027 0.006945 0.064842 0.014615 0.031715 0.303634 -0.067942 -0.060573 0.128515 19.336330 22.172536 0.102847 -1.416357 25.295450 1.111349 10.541004 0.000006 5 Zn 6.737606 14.288855 9.680228 1.021037 79.703184 0.14378800E+04 0.42994416E+05 15.477750 12.635756 0.252218 1.972858 0.998191 43.085543 115.368673 0.491933 0.416400 -1.128397 -0.006114 -0.010904 0.020862 0.024321 0.052444 -0.038529 -0.079548 -0.081638 -0.036285 -0.067793 -0.060400 0.128193 19.339593 22.178471 -1.278675 0.621083 13.268330 5.833545 22.571976 0.000006 6 Zn 4.522038 16.369545 8.992424 1.021676 79.724258 0.14382629E+04 0.43009820E+05 15.482536 12.639063 0.251380 1.972553 0.998122 43.084129 115.379759 0.491761 0.416507 -1.128295 -0.005967 0.023347 -0.001411 0.024138 -0.059113 -0.026846 0.064804 -0.106938 -0.109825 -0.066966 -0.060938 0.127904 19.346785 22.185352 1.177734 0.794079 15.200757 -6.949238 20.654246 0.000006 7 H 2.162771 11.087890 7.524830 0.146998 1.339366 0.10428998E+02 0.10870803E+03 1.974540 1.864976 -1.337660 2.264077 0.993753 3.529305 9.971963 0.469842 1.250648 -0.717557 0.036220 -0.004280 0.022038 0.042613 -0.000760 0.014586 0.003808 0.013814 0.012475 -0.012902 -0.006342 0.019244 2.027987 2.533943 -0.116259 0.299002 1.838221 0.166012 1.711797 -0.000014 8 H 6.593907 16.103398 12.842240 0.147292 1.338305 0.10417084E+02 0.10854736E+03 1.973095 1.863586 -1.337645 2.263938 0.993752 3.526946 9.961985 0.470164 1.250212 -0.717655 0.035800 0.021136 -0.007387 0.042225 0.013166 -0.006450 -0.007625 0.007465 -0.006702 -0.013203 -0.006049 0.019252 2.026464 2.532270 0.316973 -0.048890 1.598596 -0.028255 1.948527 -0.000014 9 H 4.378331 18.200656 5.839979 0.147603 1.328545 0.10321789E+02 0.10727456E+03 1.960618 1.852783 -1.324614 2.269599 0.993964 3.515951 9.908048 0.472540 1.247169 -0.718313 0.036037 -0.016757 -0.014695 0.042373 -0.012220 -0.008103 0.003568 0.000496 -0.027148 -0.013139 -0.006069 0.019208 2.013151 2.513181 -0.198594 -0.247279 1.873927 -0.135971 1.652346 -0.000014 10 H 4.483929 11.608082 5.578694 0.146999 1.339365 0.10428984E+02 0.10870785E+03 1.974539 1.864974 -1.337660 2.264078 0.993753 3.529303 9.971956 0.469843 1.250647 -0.717557 -0.036220 0.004280 -0.022038 0.042613 -0.000760 0.014586 0.003808 0.013814 0.012475 -0.012902 -0.006342 0.019244 2.027985 2.533941 -0.116258 0.299002 1.838220 0.166012 1.711795 -0.000014 11 H 0.052793 6.592574 0.261284 0.147293 1.338305 0.10417079E+02 0.10854729E+03 1.973095 1.863585 -1.337645 2.263938 0.993752 3.526945 9.961983 0.470164 1.250213 -0.717655 -0.035800 -0.021136 0.007387 0.042225 0.013166 -0.006450 -0.007625 0.007465 -0.006702 -0.013203 -0.006049 0.019252 2.026463 2.532269 0.316972 -0.048890 1.598595 -0.028255 1.948526 -0.000014 12 H 2.268369 4.495316 7.263545 0.147603 1.328544 0.10321785E+02 0.10727452E+03 1.960618 1.852783 -1.324614 2.269599 0.993964 3.515950 9.908047 0.472540 1.247170 -0.718313 -0.036037 0.016757 0.014695 0.042373 -0.012220 -0.008103 0.003568 0.000496 -0.027148 -0.013139 -0.006069 0.019208 2.013152 2.513181 -0.198594 -0.247279 1.873927 -0.135971 1.652347 -0.000014 13 C 1.666328 9.235672 5.698067 0.644668 24.442952 0.22948648E+03 0.46586752E+04 7.826456 5.401613 0.012732 2.073929 0.999584 21.536169 60.017858 0.632819 0.476783 -1.015551 0.031748 -0.056552 -0.005695 0.065104 0.047639 -0.037402 -0.059208 -0.018089 0.129508 -0.071301 -0.033923 0.105225 10.169724 11.275536 -3.142562 0.445970 11.911279 4.379725 7.322358 -0.000040 14 C 0.818874 10.277644 6.123801 -0.145670 48.015062 0.48902017E+03 0.11749472E+05 11.306560 7.276886 -0.041243 1.968763 0.999291 28.965552 82.097868 0.627796 0.406065 -1.079169 0.009514 0.033775 0.049009 0.060276 0.021935 0.007113 0.001010 -0.054686 0.012152 -0.038049 0.004639 0.033410 16.017470 15.309155 -4.353752 0.253821 20.981860 9.198470 11.761395 0.000025 15 C 6.156572 10.394528 5.606867 0.292846 36.896562 0.36459791E+03 0.82103460E+04 9.814394 6.503173 -0.059381 1.989632 0.999312 25.578866 72.186469 0.625304 0.434978 -1.051690 -0.041083 -0.071794 -0.065517 0.105521 0.008997 0.020853 0.022742 -0.017536 0.102603 -0.032597 -0.018202 0.050798 13.470979 12.302615 -1.389288 1.296547 18.331034 7.591786 9.779288 -0.000007 16 C 1.283611 11.205001 7.133296 -0.198107 45.995988 0.50596784E+03 0.12369543E+05 11.165981 7.517009 -0.150645 1.906070 0.999002 31.351702 92.262355 0.598242 0.418792 -1.061448 0.006121 -0.041108 -0.019799 0.046036 0.029662 0.023788 -0.009268 -0.002393 0.066960 -0.048819 0.013492 0.035327 15.321808 12.093564 -3.012610 0.358855 22.028528 9.576053 11.843333 -0.000005 17 C 3.881892 7.882160 2.256165 0.644557 24.447438 0.22952241E+03 0.46596091E+04 7.827174 5.401853 0.009564 2.072959 0.999570 21.539370 60.029026 0.632834 0.476751 -1.015564 0.032451 0.023271 0.051213 0.064941 -0.055674 -0.022680 0.005107 -0.111409 -0.150467 -0.071471 -0.033536 0.105008 10.170827 11.277731 1.957973 2.499347 4.677120 -0.202602 14.557630 -0.000039 18 C 3.034437 7.729869 1.140924 -0.146880 48.134520 0.49029323E+03 0.11788817E+05 11.327465 7.288251 -0.040749 1.968505 0.999233 29.006583 82.269753 0.627003 0.406277 -1.078928 0.009427 0.025733 -0.054072 0.060620 -0.005358 -0.021657 0.009332 -0.036970 0.062458 -0.037076 0.003684 0.033392 16.051051 15.337980 2.400794 3.654282 6.110664 -0.607390 26.704509 0.000026 19 C 1.725436 7.223749 1.298166 0.291606 36.937392 0.36505385E+03 0.82231010E+04 9.820210 6.506360 -0.057150 1.989911 0.999320 25.597818 72.248552 0.625283 0.434861 -1.051771 -0.040209 -0.020992 0.095066 0.105333 0.013477 -0.018074 -0.029948 -0.029248 0.063854 -0.031974 -0.018539 0.050513 13.480619 12.308991 1.818085 0.555237 5.345399 -0.093105 22.787466 -0.000007 20 C 5.714748 15.705764 12.936585 -0.196812 45.880125 0.50448727E+03 0.12323779E+05 11.146974 7.505295 -0.154746 1.905478 0.999001 31.304091 92.073420 0.598819 0.418713 -1.061544 0.005307 0.002800 0.045854 0.046245 0.005522 -0.036991 -0.008973 -0.034205 -0.028605 -0.048026 0.013518 0.034507 15.294040 12.074267 1.814595 2.425798 6.087484 -0.377058 27.720369 -0.000006 21 C 6.097463 5.578141 5.149292 0.644522 24.443693 0.22946620E+03 0.46581583E+04 7.826573 5.401178 0.011534 2.073591 0.999599 21.536338 60.017559 0.632880 0.476749 -1.015570 0.032255 0.032684 -0.045897 0.064924 0.008769 0.059550 0.054107 -0.007493 0.158117 -0.070923 -0.034364 0.105287 10.170463 11.276819 1.186466 -2.945723 12.262667 -4.177399 6.971902 -0.000040 22 C 5.250010 4.688459 5.838799 -0.146993 48.090104 0.48981850E+03 0.11774163E+05 11.319540 7.283942 -0.044257 1.967661 0.999255 28.991786 82.207663 0.627310 0.406190 -1.079021 0.009497 -0.059714 0.004970 0.060668 -0.016512 0.015816 -0.010200 -0.037647 0.059351 -0.037313 0.003475 0.033839 16.038869 15.326201 1.969023 -3.906096 22.062958 -8.607975 10.727449 0.000026 23 C 3.941009 5.077695 6.198491 0.292265 36.888658 0.36453611E+03 0.82084756E+04 9.811893 6.501898 -0.057447 1.990141 0.999295 25.578354 72.179160 0.625480 0.434882 -1.051765 -0.039856 0.092206 -0.029070 0.104573 -0.022048 -0.002833 0.007069 -0.067616 -0.051367 -0.031836 -0.017947 0.049783 13.467941 12.294570 -0.431366 -1.847205 18.492817 -7.498756 9.616435 -0.000008 24 C 3.499173 18.481178 6.137167 -0.197744 46.001102 0.50604123E+03 0.12371279E+05 11.169725 7.520107 -0.154701 1.904959 0.999001 31.339057 92.212577 0.597839 0.419077 -1.061311 0.005147 0.037878 -0.025557 0.045983 -0.035332 0.014342 0.017382 -0.019435 0.020194 -0.048740 0.014227 0.034514 15.329390 12.086306 1.201499 -2.787445 22.703899 -9.210375 11.197966 -0.000006 25 C 4.980372 13.460300 7.405457 0.644668 24.442952 0.22948648E+03 0.46586752E+04 7.826456 5.401613 0.012732 2.073929 0.999584 21.536169 60.017859 0.632819 0.476783 -1.015551 -0.031748 0.056552 0.005695 0.065104 0.047639 -0.037402 -0.059208 -0.018089 0.129508 -0.071301 -0.033923 0.105225 10.169725 11.275537 -3.142562 0.445970 11.911279 4.379724 7.322358 -0.000040 26 C 5.827826 12.418328 6.979723 -0.145670 48.015066 0.48902022E+03 0.11749473E+05 11.306560 7.276886 -0.041243 1.968763 0.999291 28.965554 82.097873 0.627796 0.406065 -1.079169 -0.009514 -0.033775 -0.049009 0.060276 0.021935 0.007113 0.001010 -0.054686 0.012152 -0.038049 0.004639 0.033410 16.017470 15.309155 -4.353752 0.253821 20.981860 9.198470 11.761395 0.000027 27 C 0.490128 12.301444 7.496657 0.292846 36.896566 0.36459795E+03 0.82103473E+04 9.814395 6.503173 -0.059381 1.989632 0.999312 25.578868 72.186476 0.625304 0.434978 -1.051690 0.041083 0.071794 0.065517 0.105521 0.008997 0.020853 0.022742 -0.017537 0.102603 -0.032597 -0.018201 0.050798 13.470980 12.302616 -1.389289 1.296547 18.331036 7.591787 9.779288 -0.000008 28 C 5.363089 11.490971 5.970228 -0.198107 45.995988 0.50596786E+03 0.12369544E+05 11.165981 7.517009 -0.150645 1.906070 0.999002 31.351701 92.262348 0.598242 0.418792 -1.061448 -0.006121 0.041108 0.019800 0.046036 0.029662 0.023789 -0.009268 -0.002393 0.066960 -0.048819 0.013492 0.035327 15.321808 12.093562 -3.012610 0.358854 22.028528 9.576053 11.843333 -0.000008 29 C 2.764808 14.813812 10.847359 0.644557 24.447439 0.22952243E+03 0.46596095E+04 7.827175 5.401854 0.009564 2.072959 0.999570 21.539371 60.029030 0.632834 0.476751 -1.015564 -0.032451 -0.023271 -0.051213 0.064941 -0.055674 -0.022680 0.005107 -0.111409 -0.150467 -0.071472 -0.033536 0.105008 10.170827 11.277731 1.957973 2.499347 4.677120 -0.202602 14.557631 -0.000040 30 C 3.612263 14.966103 11.962600 -0.146880 48.134521 0.49029323E+03 0.11788817E+05 11.327466 7.288252 -0.040750 1.968505 0.999233 29.006583 82.269755 0.627003 0.406277 -1.078928 -0.009427 -0.025732 0.054072 0.060620 -0.005358 -0.021657 0.009332 -0.036970 0.062458 -0.037076 0.003684 0.033392 16.051052 15.337980 2.400794 3.654282 6.110665 -0.607390 26.704511 0.000025 31 C 4.921264 15.472223 11.805358 0.291606 36.937392 0.36505386E+03 0.82231011E+04 9.820210 6.506360 -0.057150 1.989911 0.999320 25.597818 72.248552 0.625283 0.434861 -1.051771 0.040209 0.020992 -0.095066 0.105333 0.013477 -0.018074 -0.029948 -0.029248 0.063854 -0.031974 -0.018539 0.050513 13.480619 12.308992 1.818085 0.555237 5.345399 -0.093105 22.787465 -0.000007 32 C 0.931952 6.990208 0.166939 -0.196812 45.880136 0.50448739E+03 0.12323783E+05 11.146977 7.505297 -0.154746 1.905477 0.999001 31.304093 92.073433 0.598819 0.418713 -1.061544 -0.005307 -0.002799 -0.045854 0.046245 0.005522 -0.036990 -0.008973 -0.034205 -0.028605 -0.048026 0.013519 0.034507 15.294044 12.074269 1.814596 2.425799 6.087485 -0.377059 27.720378 -0.000006 33 C 0.549237 17.117831 7.954232 0.644523 24.443693 0.22946620E+03 0.46581584E+04 7.826573 5.401178 0.011534 2.073591 0.999599 21.536338 60.017557 0.632880 0.476749 -1.015570 -0.032255 -0.032684 0.045897 0.064924 0.008769 0.059550 0.054107 -0.007493 0.158116 -0.070923 -0.034364 0.105287 10.170462 11.276818 1.186466 -2.945723 12.262666 -4.177399 6.971901 -0.000040 34 C 1.396690 18.007513 7.264725 -0.146993 48.090105 0.48981851E+03 0.11774164E+05 11.319541 7.283942 -0.044257 1.967661 0.999255 28.991786 82.207666 0.627310 0.406190 -1.079021 -0.009497 0.059714 -0.004970 0.060668 -0.016512 0.015816 -0.010200 -0.037647 0.059351 -0.037313 0.003475 0.033839 16.038870 15.326202 1.969023 -3.906096 22.062959 -8.607976 10.727450 0.000026 35 C 2.705691 17.618277 6.905033 0.292265 36.888656 0.36453609E+03 0.82084751E+04 9.811893 6.501898 -0.057448 1.990141 0.999295 25.578353 72.179159 0.625480 0.434882 -1.051765 0.039856 -0.092206 0.029070 0.104573 -0.022048 -0.002833 0.007069 -0.067616 -0.051367 -0.031836 -0.017947 0.049783 13.467941 12.294571 -0.431366 -1.847205 18.492818 -7.498757 9.616435 -0.000007 36 C 3.147527 4.214794 6.966357 -0.197744 46.001098 0.50604119E+03 0.12371278E+05 11.169724 7.520107 -0.154701 1.904959 0.999001 31.339055 92.212571 0.597839 0.419077 -1.061311 -0.005147 -0.037878 0.025557 0.045983 -0.035332 0.014342 0.017382 -0.019435 0.020194 -0.048740 0.014227 0.034514 15.329389 12.086305 1.201499 -2.787445 22.703897 -9.210374 11.197965 -0.000006 37 O 2.779119 9.062275 6.278816 -0.560995 33.527123 0.45390706E+03 0.10437685E+05 8.189539 6.480116 0.493210 2.216920 0.997376 26.851200 68.560168 0.767784 0.346920 -1.151185 -0.052222 -0.017376 -0.001164 0.055050 -0.001146 -0.003365 -0.044155 0.079419 -0.015522 -0.068179 0.025546 0.042632 9.836712 15.241062 -3.723379 1.129204 8.378092 1.059976 5.890982 0.000011 38 O 1.205579 8.316712 4.958111 -0.584766 45.541935 0.64220352E+03 0.16166185E+05 10.233859 7.899313 -0.175036 1.979778 0.997172 28.684005 77.569726 0.667781 0.364365 -1.132915 0.003687 0.008611 0.056795 0.057562 0.044177 -0.014753 -0.008440 -0.029546 0.124325 -0.067767 0.016491 0.051276 12.874607 11.490070 0.937845 2.408139 14.714010 6.967097 12.419741 0.000012 39 O 5.627627 9.394998 4.802311 -0.616071 50.249453 0.65458487E+03 0.16487121E+05 10.788868 7.790238 -0.020608 2.010063 0.998466 29.237241 78.007341 0.699456 0.347670 -1.151116 0.045813 0.077782 0.048840 0.102636 0.048733 0.015519 0.046925 -0.082276 0.003746 -0.065081 -0.025205 0.090286 14.718878 11.102024 4.154544 1.925268 20.270910 9.030420 12.783700 0.000011 40 O 4.994682 8.471801 2.115957 -0.561191 33.530663 0.45392670E+03 0.10438389E+05 8.190716 6.480650 0.495345 2.217502 0.997308 26.851060 68.563617 0.767672 0.346963 -1.151135 -0.052171 0.007776 0.016193 0.055177 -0.002375 0.002105 0.008209 0.017142 -0.203061 -0.068454 0.025708 0.042746 9.838575 15.245503 2.840556 2.661626 5.595603 0.547440 8.674617 0.000011 41 O 3.421144 7.700819 3.421985 -0.584450 45.507816 0.64159519E+03 0.16146377E+05 10.227513 7.894428 -0.177218 1.979555 0.997146 28.671729 77.515269 0.668160 0.364260 -1.133044 0.003954 0.045221 -0.036431 0.058205 -0.034855 -0.030220 -0.016428 -0.072887 -0.002322 -0.067555 0.016345 0.051210 12.866841 11.481648 1.615282 -2.015464 6.955702 -2.488710 20.163172 0.000013 42 O 1.196493 7.026748 2.566063 -0.615373 50.224493 0.65417273E+03 0.16474395E+05 10.786267 7.788479 -0.021935 2.009947 0.998344 29.227152 77.978723 0.699431 0.347732 -1.151048 0.046455 0.003719 -0.092654 0.103714 -0.010319 -0.050315 -0.006815 -0.012119 0.215529 -0.065162 -0.025795 0.090957 14.715098 11.099654 -0.409591 -4.562194 6.833812 -1.273302 26.211827 0.000011 43 O 0.563553 5.161896 4.708751 -0.561683 33.578005 0.45466185E+03 0.10459884E+05 8.199386 6.486618 0.495619 2.217332 0.997345 26.867819 68.629166 0.767164 0.347040 -1.151032 -0.053004 0.009219 -0.014448 0.055706 0.002650 0.000302 0.035836 0.093711 0.029489 -0.068271 0.026163 0.042108 9.849924 15.263589 0.887562 -3.796715 7.439158 -1.609706 6.847026 0.000012 44 O 5.636713 6.678441 4.723427 -0.583794 45.471146 0.64100097E+03 0.16127453E+05 10.221893 7.890689 -0.176645 1.979766 0.997168 28.659003 77.467654 0.668339 0.364252 -1.133066 0.004244 -0.054069 -0.020821 0.058095 -0.009611 0.045106 0.024569 -0.058500 0.039526 -0.067600 0.016800 0.050800 12.858865 11.474802 -2.552247 -0.390317 19.004308 -4.471171 8.097486 0.000013 45 O 3.412064 6.274226 5.735150 -0.615545 50.239910 0.65436847E+03 0.16480554E+05 10.788668 7.789511 -0.019824 2.010428 0.998438 29.233238 77.997820 0.699403 0.347720 -1.151058 0.046594 -0.082056 0.043553 0.103928 -0.038447 0.034191 -0.040935 -0.094379 -0.031288 -0.065223 -0.026046 0.091269 14.719589 11.102509 -3.747700 2.636836 22.477672 -7.757577 10.578587 0.000011 46 O 3.867581 13.633697 6.824708 -0.560995 33.527119 0.45390697E+03 0.10437683E+05 8.189538 6.480115 0.493210 2.216920 0.997376 26.851198 68.560161 0.767784 0.346920 -1.151185 0.052222 0.017376 0.001164 0.055050 -0.001146 -0.003365 -0.044155 0.079419 -0.015522 -0.068178 0.025546 0.042632 9.836711 15.241061 -3.723378 1.129205 8.378090 1.059975 5.890981 0.000012 47 O 5.441121 14.379260 8.145413 -0.584766 45.541942 0.64220365E+03 0.16166189E+05 10.233860 7.899313 -0.175036 1.979778 0.997172 28.684008 77.569736 0.667781 0.364365 -1.132915 -0.003687 -0.008611 -0.056795 0.057562 0.044177 -0.014753 -0.008440 -0.029546 0.124325 -0.067767 0.016491 0.051276 12.874609 11.490072 0.937845 2.408139 14.714012 6.967097 12.419742 0.000013 48 O 1.019073 13.300974 8.301213 -0.616071 50.249455 0.65458489E+03 0.16487122E+05 10.788868 7.790238 -0.020608 2.010063 0.998466 29.237241 78.007342 0.699456 0.347670 -1.151116 -0.045813 -0.077782 -0.048840 0.102636 0.048733 0.015519 0.046925 -0.082276 0.003747 -0.065081 -0.025205 0.090286 14.718878 11.102024 4.154544 1.925268 20.270911 9.030420 12.783700 0.000011 49 O 1.652018 14.224171 10.987567 -0.561191 33.530669 0.45392677E+03 0.10438391E+05 8.190718 6.480651 0.495345 2.217502 0.997308 26.851059 68.563620 0.767672 0.346963 -1.151135 0.052171 -0.007776 -0.016193 0.055177 -0.002375 0.002105 0.008209 0.017142 -0.203061 -0.068454 0.025708 0.042746 9.838577 15.245507 2.840556 2.661627 5.595604 0.547440 8.674619 0.000012 50 O 3.225556 14.995153 9.681539 -0.584450 45.507812 0.64159513E+03 0.16146375E+05 10.227512 7.894428 -0.177217 1.979555 0.997146 28.671728 77.515263 0.668160 0.364260 -1.133044 -0.003954 -0.045221 0.036431 0.058205 -0.034855 -0.030220 -0.016428 -0.072887 -0.002322 -0.067555 0.016345 0.051210 12.866840 11.481647 1.615282 -2.015464 6.955701 -2.488710 20.163170 0.000012 51 O 5.450207 15.669224 10.537461 -0.615373 50.224495 0.65417276E+03 0.16474396E+05 10.786267 7.788479 -0.021934 2.009947 0.998344 29.227153 77.978726 0.699431 0.347732 -1.151048 -0.046455 -0.003719 0.092654 0.103714 -0.010319 -0.050315 -0.006815 -0.012119 0.215529 -0.065162 -0.025795 0.090957 14.715097 11.099654 -0.409591 -4.562195 6.833812 -1.273302 26.211826 0.000011 52 O 6.083147 17.534076 8.394773 -0.561683 33.578006 0.45466186E+03 0.10459884E+05 8.199386 6.486618 0.495619 2.217332 0.997345 26.867820 68.629168 0.767164 0.347040 -1.151032 0.053004 -0.009219 0.014448 0.055706 0.002650 0.000302 0.035836 0.093711 0.029489 -0.068271 0.026163 0.042108 9.849924 15.263588 0.887562 -3.796715 7.439158 -1.609706 6.847026 0.000011 53 O 1.009987 16.017531 8.380097 -0.583794 45.471143 0.64100091E+03 0.16127451E+05 10.221893 7.890689 -0.176645 1.979766 0.997168 28.659001 77.467650 0.668339 0.364252 -1.133066 -0.004244 0.054069 0.020821 0.058095 -0.009611 0.045105 0.024569 -0.058501 0.039526 -0.067600 0.016800 0.050800 12.858865 11.474802 -2.552247 -0.390317 19.004308 -4.471171 8.097486 0.000013 54 O 3.234636 16.421746 7.368374 -0.615545 50.239903 0.65436838E+03 0.16480551E+05 10.788667 7.789510 -0.019824 2.010428 0.998438 29.233236 77.997812 0.699403 0.347720 -1.151058 -0.046594 0.082056 -0.043553 0.103928 -0.038447 0.034191 -0.040935 -0.094379 -0.031288 -0.065223 -0.026046 0.091269 14.719588 11.102508 -3.747700 2.636836 22.477670 -7.757576 10.578586 0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000001 The total net atomic charge of the unit cell is 0.000003 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= 177752 The rms potential error without charges in kcal/mol is= 2.55232 The rms potential error with partial charges in kcal/mol is= 0.46588 The RRMSE value at monopole order= 0.18253 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.46632 The RRMSE value at monopole order with cloud penetration is= 0.18270 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34402 The RRMSE value at dipole order= 0.13479 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32443 The RRMSE value at dipole order with cloud penetration= 0.12711 ****************************************************** 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.