140 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.235100 0.000000 0.000000 }, { 2.617499 18.746244 0.000000 }, { 2.617532 0.000015 18.746240 }] Zn 3.056905 9.588517 1.106965 0.830763 Zn 8.291990 9.157742 17.639275 0.834487 Zn 4.795706 1.106973 9.157726 0.830621 Zn 4.795661 17.639286 9.588514 0.833924 H 7.076251 11.193385 3.518669 0.111282 H 5.134554 11.855125 0.142471 0.167441 H 9.522594 13.261107 17.831423 0.135272 H 5.376913 15.289451 17.651460 0.103149 H 7.392961 17.096575 0.273695 0.104484 H 5.725058 16.890367 1.825884 0.131268 H 4.066581 15.493773 3.031267 0.144366 H 7.188801 11.950735 5.603251 0.149378 H 6.637017 12.974282 7.680335 0.127093 H 6.411900 16.541690 5.800087 0.137485 H 7.084091 15.508771 3.792364 0.115008 H 7.076250 7.552874 15.227571 0.111153 H 5.134549 6.891134 18.603769 0.160929 H 4.287531 5.485152 0.914817 0.128404 H 5.376961 3.456808 1.094780 0.100521 H 7.392986 1.649684 18.472545 0.100762 H 5.725084 1.855892 16.920356 0.122104 H 4.066602 3.252486 15.714973 0.135651 H 7.188808 6.795524 13.142989 0.149304 H 6.637033 5.771977 11.065905 0.130826 H 6.411932 2.204569 12.946153 0.133345 H 7.084114 3.237488 14.953876 0.118477 H 6.011449 3.518676 7.552860 0.107856 H 2.718057 0.142477 6.891118 0.158143 H 3.565049 17.831432 5.485150 0.124865 H 7.710727 17.651466 3.456807 0.098495 H 0.459639 0.273696 1.649669 0.099417 H 2.127538 1.825886 1.855878 0.118681 H 3.786013 3.031270 3.252473 0.130927 H 5.898889 5.603258 6.795512 0.148837 H 6.450664 7.680341 5.771967 0.130596 H 1.440682 5.800090 2.204558 0.132825 H 6.003599 3.792368 3.237476 0.119709 H 6.011413 15.227583 11.193380 0.112997 H 7.953102 18.603782 11.855122 0.164313 H 3.565088 0.914827 13.261090 0.132145 H 2.475661 1.094793 15.289433 0.102833 H 5.694675 18.472563 17.096571 0.104027 H 7.362582 16.920373 16.890362 0.127551 H 9.021067 15.714989 15.493767 0.136263 H 5.898863 13.143001 11.950728 0.152092 H 6.450648 11.065918 12.974273 0.128635 H 6.675748 12.946169 16.541682 0.132240 H 6.003557 14.953891 15.508764 0.127609 C 2.465697 11.756334 3.077945 -0.049819 C 3.968694 12.477501 1.692036 0.172269 C 4.926718 12.587541 0.712170 -0.310151 C 5.586861 13.820856 0.583758 0.148282 C 9.265548 13.986025 18.388749 -0.177638 C 4.677503 15.184660 18.286020 -0.113534 C 6.936986 16.267428 0.364614 -0.116109 C 5.954358 16.145391 1.284117 -0.190405 C 5.253904 14.906265 1.450584 0.146450 C 4.286457 14.770917 2.455383 -0.316016 C 3.669766 13.552224 2.572172 0.100893 C 7.377261 13.676139 4.603702 0.161293 C 7.106084 12.895546 5.670738 -0.145437 C 6.700885 13.484179 6.881745 -0.122869 C 6.384157 14.883773 6.865248 -0.059939 C 6.577332 15.606253 5.779466 -0.018785 C 7.024935 15.003935 4.593766 -0.245898 C 5.810911 15.559389 8.094626 0.477294 C 7.700798 6.989925 15.668295 -0.047745 C 3.968696 6.268758 17.054204 0.166954 C 4.926719 6.158718 18.034070 -0.293444 C 5.586868 4.925403 18.162482 0.111219 C 4.030490 4.760234 0.357491 -0.169644 C 4.677552 3.561599 0.460220 -0.097752 C 6.937007 2.478831 18.381626 -0.113089 C 5.954379 2.600868 17.462123 -0.179528 C 5.253919 3.839994 17.295656 0.103960 C 4.286473 3.975342 16.290857 -0.311638 C 3.669775 5.194035 16.174068 0.111459 C 7.377276 5.070120 14.142538 0.169006 C 7.106096 5.850713 13.075502 -0.138648 C 6.700902 5.262080 11.864495 -0.121492 C 6.384183 3.862486 11.880992 -0.051104 C 6.577359 3.140006 12.966774 -0.027053 C 7.024957 3.742324 14.152474 -0.233417 C 5.810942 3.186870 10.651614 0.475527 C 5.386903 3.077951 6.989911 -0.044093 C 3.883910 1.692041 6.268743 0.175983 C 2.925890 0.712175 6.158702 -0.305800 C 2.265745 0.583762 4.925387 0.130759 C 3.822092 18.388757 4.760233 -0.191275 C 3.175035 18.286027 3.561598 -0.100783 C 0.915616 0.364616 2.478815 -0.107664 C 1.898241 1.284120 2.600853 -0.189348 C 2.598696 1.450587 3.839980 0.119942 C 3.566140 2.455386 3.975328 -0.324346 C 4.182833 2.572176 5.194021 0.122545 C 5.710430 4.603707 5.070108 0.166181 C 5.981604 5.670743 5.850702 -0.141174 C 6.386798 6.881750 5.262070 -0.120703 C 1.468423 6.865253 3.862475 -0.054319 C 1.275252 5.779470 3.139995 -0.024051 C 6.062753 4.593770 3.742312 -0.226320 C 2.041664 8.094631 3.186861 0.472843 C 5.386864 15.668308 11.756329 -0.052970 C 9.118962 17.054218 12.477497 0.176381 C 8.160936 18.034084 12.587538 -0.316670 C 7.500789 18.162497 13.820853 0.147017 C 3.822132 0.357502 13.986007 -0.183108 C 3.175072 0.460232 15.184642 -0.103963 C 6.150653 18.381643 16.267425 -0.118329 C 7.133284 17.462139 16.145387 -0.192343 C 7.833742 17.295672 14.906260 0.140261 C 8.801192 16.290873 14.770912 -0.326857 C 4.182788 16.174083 13.552219 0.104972 C 5.710395 14.142552 13.676132 0.162253 C 5.981577 13.075516 12.895538 -0.157227 C 6.386777 11.864509 13.484170 -0.118450 C 6.703499 11.881006 14.883765 -0.053938 C 6.510320 12.966789 15.606245 -0.057801 C 6.062716 14.152489 15.003928 -0.216066 C 7.276745 10.651628 15.559379 0.474617 N 3.185002 11.374848 2.056463 -0.125504 N 2.704414 13.049826 3.444247 0.182055 N 8.420099 7.371411 16.689777 -0.134071 N 7.939522 5.696433 15.301993 0.175839 N 4.667602 2.056469 7.371396 -0.142438 N 5.148183 3.444252 5.696420 0.174336 N 4.667559 16.689790 11.374844 -0.128402 N 5.148143 15.302007 13.049820 0.188590 O 4.765467 9.843855 18.185540 -0.964171 O 5.898857 16.650046 8.307584 -0.190833 O 5.742856 14.655821 9.148165 -0.479132 O 4.765487 8.902404 0.560700 -0.963037 O 5.898895 2.096213 10.438656 -0.186474 O 5.742884 4.090438 9.598075 -0.473489 O 8.322180 18.185551 8.902402 -0.953935 O 1.953715 8.307587 2.096205 -0.183806 O 2.109716 9.148170 4.090430 -0.474330 O 3.087127 0.560708 9.843838 -0.959335 O 7.188795 10.438672 16.650035 -0.185519 O 7.344805 9.598089 14.655810 -0.474505 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 3.056905 9.588517 1.106965 0.830763 100.222863 0.21267568E+04 0.70612815E+05 18.075366 15.443899 0.048217 1.846108 0.998841 50.444194 145.556499 0.438645 0.420559 -1.117906 -0.008411 -0.031789 -0.075896 0.082713 0.013512 -0.036949 -0.039627 0.039983 0.084004 -0.053672 -0.017269 0.070941 20.831528 20.212465 2.328096 -1.775961 25.984459 1.596459 16.297661 -0.010068 2 Zn 8.291990 9.157742 17.639275 0.834487 99.652984 0.21104570E+04 0.69923807E+05 18.002420 15.378580 0.051963 1.848723 0.998797 50.253930 144.765324 0.439917 0.420230 -1.118335 -0.006136 0.028561 0.076379 0.081775 -0.011461 0.035059 -0.044645 0.049975 0.079614 -0.061554 -0.010023 0.071577 20.757712 20.138467 -2.331845 1.792481 25.900542 1.560596 16.234126 -0.007014 3 Zn 4.795706 1.106973 9.157726 0.830621 99.744522 0.21134571E+04 0.70057625E+05 18.029331 15.403627 0.050724 1.848116 0.998852 50.259622 144.881792 0.438895 0.421002 -1.117670 0.006858 -0.072677 0.026923 0.077806 0.035313 0.013341 0.045283 -0.015307 -0.108188 -0.060377 -0.011947 0.072325 20.786808 20.125781 1.767348 2.331564 16.246393 -1.637119 25.988249 0.025383 4 Zn 4.795661 17.639286 9.588514 0.833924 99.836351 0.21165971E+04 0.70180808E+05 18.030780 15.407878 0.052947 1.848600 0.998845 50.294947 144.956462 0.439185 0.420609 -1.118042 0.007305 0.073809 -0.032366 0.080924 -0.034308 -0.010949 0.039570 -0.018920 -0.098892 -0.053499 -0.013507 0.067006 20.791106 20.125717 -1.775385 -2.328980 16.260316 -1.619504 25.987285 0.025898 5 H 7.076251 11.193385 3.518669 0.111282 1.350216 0.10099527E+02 0.10603276E+03 2.061644 1.886366 -1.432520 2.173622 0.994853 4.109667 12.247130 0.441555 1.321241 -0.697090 -0.041108 -0.042157 0.025993 0.064364 0.012055 -0.024444 0.012450 0.002720 0.013959 -0.032971 0.006456 0.026515 2.176107 2.096683 0.581435 -0.343848 2.628455 -0.263073 1.803182 0.004390 6 H 5.134554 11.855125 0.142471 0.167441 0.916627 0.65949588E+01 0.63542426E+02 1.727859 1.630402 -1.644596 2.121440 0.991156 3.926369 11.992898 0.420577 1.511502 -0.660233 0.008431 -0.030681 -0.021554 0.038431 0.012806 -0.016579 0.003278 -0.005227 -0.003874 -0.023352 0.004698 0.018653 1.778247 1.526684 -0.085184 -0.124701 2.073383 0.402134 1.734673 -0.001234 7 H 9.522594 13.261107 17.831423 0.135272 1.001783 0.76353171E+01 0.75369482E+02 1.752999 1.694281 -1.336923 2.252913 0.992832 3.812118 11.317780 0.440111 1.409857 -0.680210 0.012919 -0.033598 -0.021113 0.041731 0.011586 -0.016093 0.007896 -0.008001 -0.019065 -0.025553 0.009294 0.016259 1.764029 1.633815 -0.128862 -0.215848 1.896121 0.321376 1.762152 -0.003650 8 H 5.376913 15.289451 17.651460 0.103149 1.022581 0.72640709E+01 0.70736459E+02 1.769121 1.642681 -1.173894 2.308863 0.994054 3.881422 11.403057 0.451528 1.393021 -0.683031 0.033912 0.001667 -0.026124 0.042840 0.005892 -0.019537 0.008644 -0.010426 -0.025819 -0.027597 0.012168 0.015430 1.859828 2.047648 0.142896 -0.587991 1.480547 -0.111855 2.051288 0.001973 9 H 7.392961 17.096575 0.273695 0.104484 1.039705 0.74189956E+01 0.72111263E+02 1.745863 1.628794 -0.978954 2.401190 0.997185 3.700827 10.612359 0.469926 1.340967 -0.694500 0.019873 0.037723 -0.001604 0.042668 0.007233 -0.022780 0.008029 -0.014178 -0.019317 -0.030809 0.013133 0.017676 1.823207 1.737843 0.494775 -0.098493 2.183950 -0.088741 1.547827 0.005210 10 H 5.725058 16.890367 1.825884 0.131268 0.968709 0.70857175E+01 0.68511013E+02 1.703057 1.622776 -1.178140 2.323577 0.994498 3.709153 10.826690 0.454533 1.393685 -0.683560 -0.005334 0.033825 0.022299 0.040864 0.014398 -0.018390 0.005841 -0.016111 -0.005504 -0.028872 0.009763 0.019109 1.737889 1.550922 -0.084715 -0.116220 1.976593 0.389953 1.686153 -0.003181 11 H 4.066581 15.493773 3.031267 0.144366 1.020526 0.77904135E+01 0.77813565E+02 1.810026 1.735927 -1.613883 2.116030 0.990599 4.095113 12.503661 0.422744 1.450553 -0.670826 -0.006181 0.030133 0.021177 0.037345 0.013916 -0.017736 0.004851 -0.014032 -0.011774 -0.027295 0.007836 0.019459 1.840554 1.697767 -0.090637 -0.206195 2.033028 0.411401 1.790869 -0.004186 12 H 7.188801 11.950735 5.603251 0.149378 1.175718 0.87516076E+01 0.88039728E+02 1.868670 1.752591 -1.126744 2.369624 0.996220 3.457381 9.860938 0.462605 1.316148 -0.702592 -0.002903 -0.047829 0.003492 0.048044 0.003865 -0.001498 -0.009660 -0.042175 0.021773 -0.025080 0.001453 0.023627 1.903001 1.429251 -0.090179 -0.084763 2.586742 0.243186 1.693009 -0.008413 13 H 6.637017 12.974282 7.680335 0.127093 1.362633 0.10481926E+02 0.10917828E+03 1.981406 1.861376 -1.146890 2.336931 0.996714 3.525258 9.891616 0.474408 1.239534 -0.720607 0.000279 -0.027713 0.043150 0.051284 -0.004819 -0.002772 -0.014701 -0.050659 0.018152 -0.029354 -0.001749 0.031103 1.999089 1.539079 0.008699 -0.174462 1.850774 -0.336831 2.607415 0.008295 14 H 6.411900 16.541690 5.800087 0.137485 0.904143 0.64875861E+01 0.61640120E+02 1.657239 1.576273 -1.285811 2.287243 0.993378 3.678074 10.802083 0.448864 1.436187 -0.675361 -0.004095 0.043996 0.004709 0.044436 -0.003872 -0.006933 -0.004633 -0.020858 0.014637 -0.016371 0.005004 0.011367 1.676048 1.391835 -0.154610 -0.072638 2.175132 0.055958 1.461176 -0.006936 15 H 7.084091 15.508771 3.792364 0.115008 1.012150 0.76602168E+01 0.76090615E+02 1.788211 1.711243 -1.518398 2.143537 0.991197 4.168177 12.636801 0.430133 1.433553 -0.673698 -0.000585 0.021801 -0.030449 0.037453 -0.011349 -0.006952 0.000254 -0.032865 0.008910 -0.023114 0.004268 0.018846 1.812135 1.558852 0.048440 -0.087310 1.730726 -0.290729 2.146827 0.007560 16 H 7.076250 7.552874 15.227571 0.111153 1.348141 0.10065242E+02 0.10547516E+03 2.051729 1.877154 -1.439479 2.171314 0.994897 4.085954 12.124527 0.445219 1.312825 -0.698919 -0.040929 0.041948 -0.024794 0.063636 -0.011887 0.024521 0.012160 0.003408 0.014404 -0.032697 0.005918 0.026778 2.165541 2.087252 -0.579426 0.342408 2.616001 -0.264567 1.793368 0.004546 17 H 5.134549 6.891134 18.603769 0.160929 0.914036 0.65616707E+01 0.63079052E+02 1.719546 1.622687 -1.606068 2.138447 0.991329 3.901270 11.864211 0.423398 1.504827 -0.661621 0.009394 0.029849 0.021146 0.037767 -0.011319 0.014767 0.003155 -0.004678 -0.004509 -0.020875 0.004399 0.016476 1.769571 1.518963 0.085006 0.123731 2.064454 0.400031 1.725296 -0.004042 18 H 4.287531 5.485152 0.914817 0.128404 1.004365 0.76474112E+01 0.75440457E+02 1.749967 1.691083 -1.305197 2.265866 0.993187 3.800481 11.241465 0.442761 1.402319 -0.681829 0.011658 0.032989 0.018932 0.039782 -0.009894 0.014084 0.007349 -0.007138 -0.018041 -0.022587 0.008555 0.014033 1.760935 1.630226 0.129301 0.215178 1.894446 0.321285 1.758133 -0.004316 19 H 5.376961 3.456808 1.094780 0.100521 1.006112 0.71067719E+01 0.68725581E+02 1.742429 1.619319 -1.121354 2.335151 0.994669 3.812466 11.108013 0.457758 1.383642 -0.685195 0.033420 -0.001509 0.026059 0.042406 -0.004919 0.017253 0.007856 -0.007762 -0.021340 -0.023994 0.009805 0.014189 1.830054 2.014634 -0.139871 0.575139 1.459295 -0.109985 2.016234 -0.000709 20 H 7.392986 1.649684 18.472545 0.100762 1.039984 0.74071696E+01 0.71853552E+02 1.735636 1.619312 -0.951865 2.411541 0.997566 3.679481 10.486213 0.475631 1.327516 -0.697357 0.019676 -0.035721 0.001171 0.040799 -0.006928 0.021101 0.007964 -0.013979 -0.018804 -0.029038 0.012909 0.016128 1.812391 1.727059 -0.491701 0.097414 2.172205 -0.088578 1.537910 0.001828 21 H 5.725084 1.855892 16.920356 0.122104 0.976219 0.71411998E+01 0.69109242E+02 1.705474 1.624201 -1.150175 2.333625 0.994773 3.713001 10.805446 0.456880 1.385286 -0.685317 -0.006696 -0.031298 -0.021584 0.038604 -0.012465 0.016565 0.005578 -0.014663 -0.003559 -0.025902 0.009415 0.016487 1.740782 1.551194 0.085924 0.116676 1.982814 0.393497 1.688336 -0.003977 22 H 4.066602 3.252486 15.714973 0.135651 1.016965 0.77434906E+01 0.77166160E+02 1.802528 1.728527 -1.579737 2.131390 0.990679 4.071013 12.383181 0.424785 1.446928 -0.671786 -0.004326 -0.029968 -0.018920 0.035704 -0.012093 0.015837 0.005258 -0.011411 -0.010584 -0.024412 0.007778 0.016635 1.832956 1.689153 0.090665 0.204320 2.026565 0.410491 1.783151 -0.006732 23 H 7.188808 6.795524 13.142989 0.149304 1.129016 0.82898835E+01 0.81991077E+02 1.795127 1.687402 -1.101581 2.383993 0.996717 3.356971 9.387982 0.480804 1.288012 -0.708822 -0.003518 0.047587 -0.003146 0.047821 -0.004119 0.001192 -0.009597 -0.039406 0.018102 -0.023147 0.000432 0.022716 1.826762 1.381214 0.084636 0.078285 2.473366 0.225109 1.625706 -0.004065 24 H 6.637033 5.771977 11.065905 0.130826 1.269241 0.95520014E+01 0.96732394E+02 1.849450 1.744964 -1.106567 2.357872 0.997303 3.392474 9.236839 0.505963 1.195391 -0.730747 0.001079 0.027899 -0.042888 0.051175 0.003929 0.001531 -0.014175 -0.045752 0.015153 -0.026014 -0.002919 0.028932 1.863292 1.450820 -0.008381 0.154146 1.733569 -0.306885 2.405486 0.003600 25 H 6.411932 2.204569 12.946153 0.133345 0.908692 0.65276447E+01 0.62112666E+02 1.662587 1.581072 -1.286582 2.285959 0.993285 3.690224 10.843755 0.448234 1.436077 -0.675413 -0.004687 -0.042711 -0.004823 0.043237 0.003708 0.006889 -0.004878 -0.020041 0.014226 -0.015951 0.004592 0.011359 1.681847 1.395853 0.155274 0.073135 2.183677 0.056641 1.466012 -0.005361 26 H 7.084114 3.237488 14.953876 0.118477 0.977133 0.73260749E+01 0.71985466E+02 1.752627 1.678813 -1.500243 2.159798 0.991370 4.071285 12.287834 0.432084 1.442662 -0.672437 -0.000707 -0.021792 0.031099 0.037981 0.010399 0.005929 -0.000348 -0.028855 0.007890 -0.020531 0.003891 0.016639 1.775140 1.529405 -0.047209 0.084492 1.696581 -0.282975 2.099434 0.001161 27 H 6.011449 3.518676 7.552860 0.107856 1.374590 0.10301013E+02 0.10845044E+03 2.067386 1.890446 -1.447079 2.163730 0.994908 4.117325 12.201226 0.447172 1.301008 -0.701289 0.041495 0.025177 0.042990 0.064837 0.025609 0.012556 -0.012780 -0.006455 -0.010565 -0.034402 0.006763 0.027638 2.181700 2.104078 0.346942 0.586310 1.806479 0.266876 2.634544 0.006573 28 H 2.718057 0.142477 6.891118 0.158143 0.922705 0.66404704E+01 0.64028757E+02 1.730214 1.632077 -1.617692 2.131533 0.991272 3.926763 11.960545 0.422295 1.504227 -0.661673 -0.009564 -0.021390 0.030222 0.038241 0.015717 0.011349 -0.003481 0.000255 0.009093 -0.021802 0.004709 0.017093 1.780952 1.527820 0.125207 -0.085857 1.736809 -0.404563 2.078227 0.002063 29 H 3.565049 17.831432 5.485150 0.124865 1.012474 0.77271112E+01 0.76388070E+02 1.755675 1.696903 -1.291074 2.269283 0.993301 3.817315 11.285605 0.443373 1.397424 -0.682751 -0.011422 -0.019493 0.033211 0.040167 0.013763 0.009732 -0.007768 0.005412 0.020855 -0.022565 0.008796 0.013769 1.766696 1.636261 0.216181 -0.128932 1.764223 -0.321680 1.899603 0.003285 30 H 7.710727 17.651466 3.456807 0.098495 1.025004 0.72751311E+01 0.70815888E+02 1.767138 1.640309 -1.153472 2.317473 0.994268 3.872646 11.346077 0.453706 1.386888 -0.684318 -0.033366 -0.025639 -0.000455 0.042082 0.017927 0.005024 -0.008390 0.006845 0.023033 -0.024958 0.010080 0.014878 1.857740 2.046233 0.589235 0.143250 2.049181 0.112395 1.477805 0.002042 31 H 0.459639 0.273696 1.649669 0.099417 1.052695 0.75220826E+01 0.73270388E+02 1.750560 1.632318 -0.968868 2.401599 0.997362 3.712193 10.611129 0.473383 1.328321 -0.697054 -0.019770 -0.000408 -0.036724 0.041709 0.022138 0.007387 -0.008182 0.002995 0.031682 -0.030433 0.013514 0.016919 1.828429 1.742290 0.099143 0.498494 1.550275 0.090154 2.192723 0.003361 32 H 2.127538 1.825886 1.855878 0.118681 0.983924 0.72119656E+01 0.69930861E+02 1.710749 1.629359 -1.139194 2.336017 0.994880 3.725598 10.834754 0.457593 1.380419 -0.686268 0.006529 0.022295 -0.032287 0.039776 0.016519 0.012544 -0.005952 -0.005174 0.022737 -0.025925 0.009593 0.016332 1.745877 1.556295 0.117558 -0.086117 1.693814 -0.394319 1.987522 0.002729 33 H 3.786013 3.031270 3.252473 0.130927 1.039749 0.79614715E+01 0.79847677E+02 1.823636 1.747817 -1.579166 2.126441 0.990705 4.123698 12.561380 0.424431 1.438897 -0.673085 0.004670 0.019456 -0.030801 0.036730 0.015994 0.012149 -0.005100 -0.000748 0.024985 -0.024787 0.007834 0.016953 1.854712 1.708660 0.208668 -0.092173 1.804998 -0.417901 2.050478 0.001123 34 H 5.898889 5.603258 6.795512 0.148837 1.133913 0.83425641E+01 0.82638965E+02 1.799358 1.692157 -1.107443 2.380451 0.996602 3.366880 9.421466 0.480405 1.287103 -0.708981 0.003178 0.003171 0.048115 0.048324 0.000781 0.004149 0.009630 -0.028606 0.049553 -0.022999 0.000407 0.022592 1.830170 1.384525 0.079068 -0.084988 1.631625 -0.226804 2.474360 -0.001863 35 H 6.450664 7.680341 5.771967 0.130596 1.321850 0.10070772E+02 0.10361465E+03 1.921858 1.808629 -1.127008 2.346540 0.997020 3.466750 9.595983 0.488742 1.218057 -0.725419 -0.000564 0.042785 0.027783 0.051017 0.002042 -0.004942 0.014491 -0.033343 0.064786 -0.028360 -0.002039 0.030399 1.937991 1.499208 0.165289 0.008695 2.516794 0.324341 1.797970 -0.000742 36 H 1.440682 5.800090 2.204558 0.132825 0.906174 0.65049344E+01 0.61824926E+02 1.658129 1.577359 -1.271850 2.292248 0.993549 3.678199 10.792045 0.449300 1.434331 -0.675812 0.004551 0.004819 -0.043887 0.044385 0.006540 -0.003676 0.004307 -0.017501 0.024567 -0.016005 0.004908 0.011097 1.676714 1.392621 0.072637 -0.154418 1.462455 -0.055992 2.175066 -0.004915 37 H 6.003599 3.792368 3.237476 0.119709 0.979834 0.73508443E+01 0.72294976E+02 1.755841 1.681491 -1.508954 2.155816 0.991325 4.078969 12.319528 0.431770 1.442391 -0.672421 0.001084 -0.031696 -0.022179 0.038701 0.006421 -0.010863 0.000400 -0.019080 0.040651 -0.021456 0.004181 0.017275 1.778689 1.532082 0.084955 0.047104 2.105822 0.284279 1.698163 0.002275 38 H 6.011413 15.227583 11.193380 0.112997 1.356775 0.10162554E+02 0.10690509E+03 2.070673 1.893833 -1.449709 2.165212 0.994694 4.128555 12.332339 0.439946 1.323463 -0.696507 0.041011 -0.025884 -0.042426 0.064435 -0.023996 -0.012648 -0.012741 -0.006824 -0.011179 -0.033244 0.007067 0.026177 2.186772 2.105561 -0.345568 -0.585530 1.809998 0.264624 2.644757 0.005491 39 H 7.953102 18.603782 11.855122 0.164313 0.913817 0.65634226E+01 0.63099430E+02 1.718485 1.622192 -1.605207 2.138128 0.991455 3.901830 11.865832 0.423746 1.503506 -0.661774 -0.009180 0.021798 -0.030559 0.038643 -0.016421 -0.012662 -0.003242 -0.000481 0.010170 -0.023142 0.004679 0.018462 1.768499 1.519357 -0.123653 0.084439 1.724686 -0.398047 2.061453 -0.000410 40 H 3.565088 0.914827 13.261090 0.132145 0.996789 0.75823223E+01 0.74689123E+02 1.746260 1.687981 -1.319869 2.261623 0.993057 3.790643 11.228918 0.441252 1.409172 -0.680538 -0.012204 0.020292 -0.033003 0.040619 -0.015422 -0.011299 -0.007361 0.005421 0.020332 -0.024451 0.008605 0.015846 1.757274 1.627774 -0.214422 0.128182 1.754794 -0.319089 1.889255 -0.001800 41 H 2.475661 1.094793 15.289433 0.102833 1.009483 0.71461644E+01 0.69309840E+02 1.756557 1.631493 -1.172346 2.313307 0.993989 3.845843 11.278907 0.452122 1.396781 -0.682515 -0.033694 0.027213 0.000936 0.043321 -0.017926 -0.005645 -0.008223 0.006901 0.025333 -0.025396 0.011115 0.014281 1.846065 2.032530 -0.582693 -0.141650 2.035186 0.111400 1.470478 0.000330 42 H 5.694675 18.472563 17.096571 0.104027 1.038608 0.74054825E+01 0.71929139E+02 1.743210 1.626172 -0.982293 2.399708 0.997157 3.693746 10.579676 0.470916 1.339094 -0.694916 -0.019538 0.001021 0.037606 0.042390 -0.022277 -0.007326 -0.008073 0.002577 0.030972 -0.030394 0.013231 0.017163 1.820641 1.735172 -0.098247 -0.494212 1.545149 0.089139 2.181601 0.004164 43 H 7.362582 16.920373 16.890362 0.127551 0.960710 0.70137320E+01 0.67653631E+02 1.696396 1.616946 -1.173720 2.327197 0.994576 3.695017 10.778590 0.454246 1.397891 -0.682929 0.006333 -0.021529 0.032312 0.039341 -0.017978 -0.013699 -0.005549 -0.005201 0.025579 -0.027884 0.009493 0.018391 1.731000 1.545340 -0.115311 0.083963 1.678904 -0.387042 1.968756 -0.000269 44 H 9.021067 15.714989 15.493767 0.136263 1.043642 0.80151431E+01 0.80629424E+02 1.835850 1.759605 -1.631947 2.103307 0.990456 4.162209 12.753759 0.420314 1.448606 -0.671052 0.004318 -0.019881 0.030485 0.036650 -0.017098 -0.014428 -0.005105 -0.001615 0.027438 -0.027204 0.007693 0.019511 1.867488 1.721383 -0.210458 0.091861 1.815677 -0.419879 2.065403 -0.003479 45 H 5.898863 13.143001 11.950728 0.152092 1.155582 0.85862028E+01 0.86172894E+02 1.868903 1.753238 -1.150146 2.366000 0.995982 3.435241 9.863896 0.454595 1.342493 -0.697431 0.002842 -0.004345 -0.048479 0.048756 -0.002562 -0.003619 0.009618 -0.035094 0.051515 -0.026526 0.002609 0.023916 1.903692 1.430390 -0.084914 0.090057 1.694350 -0.242673 2.586337 -0.010882 46 H 6.450648 11.065918 12.974273 0.128635 1.348682 0.10343787E+02 0.10729164E+03 1.959391 1.842486 -1.170658 2.326240 0.996750 3.509438 9.799540 0.479799 1.230722 -0.722507 -0.000120 -0.044665 -0.029730 0.053655 -0.003933 0.007453 0.014669 -0.040499 0.074380 -0.034448 0.000875 0.033573 1.975966 1.525019 -0.170863 -0.008291 2.570718 0.330225 1.832159 -0.003898 47 H 6.675748 12.946169 16.541682 0.132240 0.909065 0.65459335E+01 0.62395941E+02 1.669957 1.588846 -1.316229 2.272304 0.992810 3.715591 10.965520 0.444322 1.446184 -0.673520 0.004319 -0.004888 0.042963 0.043455 -0.007840 0.004253 0.004124 -0.019752 0.023334 -0.017645 0.006382 0.011263 1.689278 1.403351 -0.074012 0.155237 1.474910 -0.056455 2.189574 -0.006418 48 H 6.003557 14.953891 15.508764 0.127609 0.984011 0.73998287E+01 0.72996713E+02 1.767974 1.692293 -1.554218 2.134515 0.991268 4.115983 12.505430 0.427823 1.451312 -0.670474 0.000185 0.031184 0.022103 0.038224 -0.008176 0.013617 -0.000839 -0.023644 0.052664 -0.026871 0.004361 0.022509 1.791403 1.542204 -0.086199 -0.047914 2.120658 0.287358 1.711345 -0.014847 49 C 2.465697 11.756334 3.077945 -0.049819 33.067752 0.41865208E+03 0.98453055E+04 9.215964 6.986294 0.084671 1.988794 0.999839 29.876074 88.672025 0.595742 0.437192 -1.041161 0.075141 0.027182 -0.053348 0.096078 0.058392 -0.070456 0.050107 -0.076374 -0.024760 -0.127618 0.050435 0.077184 10.928825 9.087085 2.706044 -3.191724 14.557417 1.970159 9.141974 -0.196353 50 C 3.968694 12.477501 1.692036 0.172269 34.751586 0.40777172E+03 0.95091685E+04 9.613472 6.972504 -0.249481 1.921308 0.999612 27.295386 80.193983 0.587474 0.447087 -1.037240 0.005701 -0.065812 -0.036553 0.075497 0.049233 -0.040602 0.015941 -0.079090 -0.077434 -0.083236 0.007066 0.076170 11.822312 13.313641 4.039896 -6.063026 11.563404 -0.533287 10.589892 -0.175304 51 C 4.926718 12.587541 0.712170 -0.310151 42.565523 0.57220058E+03 0.14502144E+05 10.708830 8.095049 -0.338812 1.843191 0.998020 33.337367 101.630445 0.562730 0.429459 -1.049231 0.004273 0.007136 0.016240 0.018246 0.045412 -0.085475 0.033146 -0.055124 -0.072159 -0.124126 0.051818 0.072307 12.704098 13.934988 4.603679 -5.052521 13.703050 -0.274250 10.474255 -0.155113 52 C 5.586861 13.820856 0.583758 0.148282 33.386191 0.42704033E+03 0.10041775E+05 9.306418 7.085946 -0.131593 1.964761 0.999657 27.241614 79.529985 0.590754 0.440918 -1.044202 0.009547 -0.028843 -0.009119 0.031721 0.024513 -0.051066 0.017837 -0.047377 -0.062849 -0.076325 0.031236 0.045089 11.203800 12.685613 4.463936 -4.757748 11.642074 -0.660376 9.283712 -0.180756 53 C 9.265548 13.986025 18.388749 -0.177638 34.673915 0.50155654E+03 0.12291257E+05 9.363905 7.563757 -0.067488 1.942109 0.998155 31.275711 93.543723 0.584310 0.427747 -1.051006 0.004605 0.022217 0.033273 0.040272 0.026616 -0.060494 0.039510 -0.091911 -0.119972 -0.106798 0.027207 0.079591 10.666354 11.941678 3.421786 -4.428835 10.681567 -0.769772 9.375819 -0.154060 54 C 4.677503 15.184660 18.286020 -0.113534 32.994851 0.49307494E+03 0.12051620E+05 9.105974 7.540759 -0.020036 1.948764 0.999098 31.222114 93.758333 0.579462 0.432463 -1.046422 -0.034028 -0.030259 0.039468 0.060260 0.010369 -0.080271 0.016860 0.014944 -0.017173 -0.083190 0.000060 0.083131 10.099023 9.966455 2.310885 -3.581691 10.663072 0.241536 9.667543 -0.116154 55 C 6.936986 16.267428 0.364614 -0.116109 32.798701 0.47438015E+03 0.11464939E+05 8.979838 7.331286 0.093618 1.980431 0.999799 30.907423 91.814398 0.596480 0.424879 -1.052733 -0.038403 -0.041382 0.029901 0.063885 0.047279 -0.046643 0.029851 -0.093963 -0.134103 -0.099281 0.009451 0.089831 9.996640 9.957572 2.084364 -3.675931 10.277549 0.663260 9.754800 -0.096839 56 C 5.954358 16.145391 1.284117 -0.190405 36.039549 0.50637884E+03 0.12436828E+05 9.598376 7.602629 -0.049812 1.944460 0.998870 31.531956 94.356506 0.582624 0.428039 -1.051023 0.020924 -0.024436 -0.026310 0.041559 0.025313 -0.076450 0.050534 -0.084496 -0.024982 -0.117671 0.036674 0.080997 11.074581 11.871131 3.832186 -4.055739 11.704627 -0.189837 9.647984 -0.160269 57 C 5.253904 14.906265 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7.685700 6.340097 -0.152745 2.074147 0.992668 23.541039 61.777429 0.703161 0.389228 -1.104600 0.022040 -0.105665 0.005262 0.108067 -0.011516 0.015661 0.010089 0.021320 -0.079739 -0.035501 0.004413 0.031088 8.445620 5.678639 -1.153797 -1.681105 10.785721 3.488314 8.872499 -0.407049 131 O 5.742856 14.655821 9.148165 -0.479132 34.551701 0.55545806E+03 0.13433312E+05 8.535920 7.323795 0.604768 2.228108 0.998233 27.797804 72.774520 0.699394 0.362120 -1.138980 0.043766 0.069919 -0.071430 0.109116 -0.009355 -0.003172 -0.085379 -0.083614 0.203815 -0.079189 -0.049252 0.128440 9.821303 5.856348 0.182030 -2.571184 6.912562 -1.584139 16.694998 -0.437376 132 O 4.765487 8.902404 0.560700 -0.963037 58.879152 0.12553143E+04 0.36959209E+05 11.516441 10.587961 0.664184 2.113603 0.999507 37.277230 105.207873 0.621201 0.334891 -1.169743 0.038218 0.008530 -0.007422 0.039856 -0.022553 -0.007786 -0.002372 0.170199 -0.065612 -0.077307 -0.022120 0.099426 12.148789 15.813527 -1.870203 -3.097831 10.495191 0.649903 10.137649 -0.144012 133 O 5.898895 2.096213 10.438656 -0.186474 28.372510 0.38656145E+03 0.86456631E+04 7.669944 6.330204 -0.144744 2.076616 0.992583 23.522236 61.678019 0.704495 0.388730 -1.105124 0.022692 0.106318 -0.006112 0.108884 0.011835 -0.016312 0.009932 0.021026 -0.075424 -0.034839 0.004037 0.030802 8.428086 5.670868 1.147795 1.677295 10.756851 3.481315 8.856540 -0.436111 134 O 5.742884 4.090438 9.598075 -0.473489 33.229690 0.53054369E+03 0.12670614E+05 8.259860 7.111959 0.626799 2.236362 0.998359 27.549745 71.419106 0.717366 0.357510 -1.143879 0.043502 -0.072606 0.068652 0.108982 0.008162 0.003341 -0.085625 -0.080033 0.195196 -0.075934 -0.050698 0.126632 9.452823 5.669211 -0.186308 2.425827 6.722464 -1.569909 15.966795 -0.448541 135 O 8.322180 18.185551 8.902402 -0.953935 58.133806 0.12357306E+04 0.36228030E+05 11.405805 10.494927 0.680023 2.121846 0.999481 37.046536 104.222973 0.625056 0.334246 -1.170690 -0.038756 0.004887 0.005842 0.039497 -0.008560 0.019356 0.001290 0.113879 -0.215601 -0.074208 -0.021507 0.095715 12.027617 15.626389 -3.063873 1.853215 10.050037 -0.657238 10.406426 0.176071 136 O 1.953715 8.307587 2.096205 -0.183806 28.367929 0.38624002E+03 0.86377348E+04 7.671578 6.329863 -0.148099 2.075658 0.992626 23.516096 61.683925 0.704046 0.389012 -1.104789 -0.022769 0.004725 0.105903 0.108426 -0.014394 -0.012332 -0.008559 0.047689 0.011309 -0.033476 0.003651 0.029824 8.427981 5.670244 1.675004 -1.148114 8.852072 -3.480877 10.761627 -0.442826 137 O 2.109716 9.148170 4.090430 -0.474330 34.301276 0.55084892E+03 0.13291810E+05 8.480968 7.282973 0.596843 2.225392 0.998195 27.772954 72.586222 0.702972 0.361091 -1.139989 -0.044376 -0.069698 -0.071292 0.109131 0.004842 -0.008526 0.085734 -0.143599 0.028263 -0.079941 -0.048772 0.128713 9.741066 5.817654 2.537195 0.186237 16.526250 1.593859 6.879293 -0.458451 138 O 3.087127 0.560708 9.843838 -0.959335 58.609798 0.12483373E+04 0.36691793E+05 11.463449 10.543981 0.671818 2.116824 0.999525 37.232330 104.891402 0.623966 0.333971 -1.170893 -0.039075 -0.005623 -0.015408 0.042378 0.010672 -0.023243 0.002281 0.110196 -0.219012 -0.076465 -0.019275 0.095740 12.088838 15.706807 3.083276 -1.863483 10.101707 -0.662314 10.457999 0.160411 139 O 7.188795 10.438672 16.650035 -0.185519 28.474361 0.38768926E+03 0.86798359E+04 7.699941 6.346654 -0.178425 2.065808 0.992540 23.548074 61.838829 0.702168 0.389616 -1.104160 -0.022317 -0.005030 -0.105982 0.108423 0.014324 0.010730 -0.009662 0.046352 0.005052 -0.032581 0.003770 0.028811 8.471014 5.694237 -1.692245 1.166164 8.899765 -3.516830 10.819041 -0.412435 140 O 7.344805 9.598089 14.655810 -0.474505 34.179768 0.54857155E+03 0.13223287E+05 8.461054 7.268742 0.581113 2.221468 0.998081 27.725536 72.427498 0.703531 0.361174 -1.139912 -0.042834 0.069838 0.071921 0.109017 -0.004068 0.009588 0.085788 -0.142166 0.029107 -0.079726 -0.048591 0.128318 9.714261 5.807769 -2.533603 -0.180769 16.471469 1.569329 6.863545 -0.437220 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -19.394579 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= 29299 The rms potential error without charges in kcal/mol is= 2.82711 The rms potential error with partial charges in kcal/mol is= 0.95128 The RRMSE value at monopole order= 0.33648 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.96049 The RRMSE value at monopole order with cloud penetration is= 0.33974 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74923 The RRMSE value at dipole order= 0.26502 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75858 The RRMSE value at dipole order with cloud penetration= 0.26832 ****************************************************** 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.