50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.021100 0.000000 0.000000 }, { 1.663018 8.866488 0.000000 }, { 1.062413 0.881671 12.644854 }] Th 3.879617 6.735956 3.161214 2.178141 Th 7.866914 3.012203 9.483640 2.178131 C 1.749068 4.850330 4.939080 0.294484 C 9.187155 4.186445 6.646135 0.251869 C 9.609703 4.153804 5.326013 -0.125002 C 0.859270 0.111182 1.136772 0.277651 C 9.936313 2.068134 11.870989 0.254099 C 0.666115 1.253519 0.289567 -0.127528 C 6.125687 8.482379 1.383347 0.294484 C 6.469414 1.931059 12.321146 0.251868 C 5.361187 0.628064 0.996414 -0.125002 C 1.926544 8.483276 5.185655 0.277651 C 8.413314 0.804234 7.096292 0.254099 C 9.860493 8.883708 6.032860 -0.127527 C 9.997463 4.897829 7.705774 0.294464 C 2.559376 5.561714 5.998719 0.251895 C 2.136828 5.594355 7.318841 -0.125010 C 9.224243 0.770489 11.508082 0.277622 C 1.810218 7.680025 0.773865 0.254129 C 11.080416 8.494640 12.355287 -0.127534 C 5.620844 1.265780 11.261507 0.294465 C 5.277117 7.817100 0.323708 0.251894 C 6.385344 9.120095 11.648440 -0.125010 C 0.798887 1.264883 7.459199 0.277623 C 3.333217 8.943925 5.548562 0.254129 C 1.886038 0.864451 6.611994 -0.127534 Cl 8.741806 3.267360 4.129809 -0.027841 Cl 1.451429 2.730232 0.740988 -0.030246 Cl 6.392433 1.317672 2.192618 -0.027840 Cl 8.264318 8.384082 5.581439 -0.030247 Cl 3.004725 6.480799 8.515045 -0.027850 Cl 10.295102 7.017927 11.903866 -0.030252 Cl 5.354098 8.430487 10.452236 -0.027850 Cl 3.482213 1.364077 7.063415 -0.030253 O 2.168026 4.974919 3.775753 -0.455449 O 8.098004 3.689845 7.064680 -0.508806 O 3.287502 8.944916 2.129393 -0.431765 O 9.720296 3.035782 11.074363 -0.460518 O 5.926000 8.093569 2.546674 -0.455449 O 7.158285 2.909995 11.902601 -0.508806 O 1.817671 7.725139 4.193034 -0.431765 O 7.502073 1.194933 7.892918 -0.460518 O 9.578505 4.773240 8.869101 -0.455482 O 3.648527 6.058314 5.580174 -0.508776 O 8.459029 0.803243 10.515461 -0.431822 O 2.026235 6.712377 1.570491 -0.460469 O 5.820531 1.654590 10.098180 -0.455482 O 4.588246 6.838164 0.742253 -0.508776 O 9.928860 2.023020 8.451820 -0.431821 O 4.244458 8.553226 4.751936 -0.460470 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 Th 3.879617 6.735956 3.161214 2.178141 326.437326 0.89196182E+04 0.39761269E+06 30.621098 25.018294 2.435205 2.232682 0.998511 131.675980 357.429986 0.522146 0.263148 -1.339741 0.072446 -0.087300 0.000000 0.113445 -0.088596 0.204143 0.169416 -0.033233 -0.583927 -0.377560 0.187462 0.190099 37.159113 30.932468 3.060964 -13.575229 29.784219 -11.265743 50.760651 -0.000303 2 Th 7.866914 3.012203 9.483640 2.178131 326.427453 0.89192950E+04 0.39759433E+06 30.620341 25.017711 2.435341 2.232720 0.998511 131.675124 357.424871 0.522156 0.263145 -1.339745 -0.072462 0.087319 0.000000 0.113470 -0.088599 0.204152 0.169422 -0.033234 -0.583953 -0.377577 0.187470 0.190107 37.158153 30.931730 3.060836 -13.574823 29.783539 -11.265412 50.759191 -0.000324 3 C 1.749068 4.850330 4.939080 0.294484 30.214577 0.35937545E+03 0.81546121E+04 8.867417 6.687864 -0.335203 1.914910 0.999297 26.133899 76.798631 0.578354 0.466721 -1.021800 0.008067 -0.011179 -0.091832 0.092861 -0.095071 0.036928 -0.002017 -0.066376 -0.149730 -0.095249 -0.033442 0.128691 10.151979 9.514627 4.504069 -2.099371 9.094687 -1.341396 11.846623 0.000001 4 C 9.187155 4.186445 6.646135 0.251869 30.286382 0.38402721E+03 0.88660395E+04 8.874076 6.905638 -0.388431 1.885632 0.999301 27.103166 80.526012 0.569720 0.465669 -1.021649 -0.088132 -0.040156 0.004660 0.096961 -0.053945 0.037766 -0.012056 -0.068456 -0.195170 -0.083833 -0.017720 0.101553 9.962893 9.217542 3.427431 -2.058093 7.941281 -0.830420 12.729855 -0.000001 5 C 9.609703 4.153804 5.326013 -0.125002 42.867363 0.56155138E+03 0.14080206E+05 10.694118 8.033681 -0.102721 1.941587 0.998722 30.667197 91.171859 0.566782 0.430994 -1.054650 -0.067761 -0.052009 -0.086775 0.121764 0.015942 -0.007484 0.004368 0.031418 0.028251 -0.028376 0.007975 0.020401 12.254798 11.257831 5.088812 -2.609243 10.538065 -1.025436 14.968500 0.000021 6 C 0.859270 0.111182 1.136772 0.277651 30.839922 0.38767309E+03 0.89838350E+04 9.059397 6.990668 -0.508468 1.852160 0.998858 27.066701 80.934542 0.559123 0.472719 -1.016407 0.042023 0.029563 0.075295 0.091156 -0.015963 -0.079244 0.045653 0.075478 0.030792 -0.079774 -0.033249 0.113023 10.376211 8.615218 -0.073894 4.336452 10.294369 -2.563575 12.219047 -0.000001 7 C 9.936313 2.068134 11.870989 0.254099 31.205314 0.36689928E+03 0.83888794E+04 9.050201 6.753803 -0.448349 1.871663 0.999207 26.920433 80.042501 0.574603 0.466210 -1.019607 0.003530 0.088802 -0.052408 0.103173 -0.011494 -0.085228 0.024460 0.040485 -0.040684 -0.083076 -0.016476 0.099552 10.495163 8.955311 0.539808 4.989844 9.568836 -1.947234 12.961342 -0.000003 8 C 0.666115 1.253519 0.289567 -0.127528 45.263435 0.57457407E+03 0.14526509E+05 11.144837 8.170022 -0.300784 1.873569 0.998328 31.277097 94.151162 0.556108 0.435644 -1.049148 0.052993 0.106784 0.029035 0.122695 0.008053 0.007630 -0.015228 -0.044545 0.018195 -0.029905 0.000535 0.029370 13.049562 10.752623 0.249742 6.301661 12.776073 -2.417506 15.619989 0.000025 9 C 6.125687 8.482379 1.383347 0.294484 30.214540 0.35937500E+03 0.81545998E+04 8.867412 6.687861 -0.335209 1.914909 0.999297 26.133882 76.798586 0.578354 0.466722 -1.021800 0.009500 -0.009989 0.091833 0.092862 -0.100634 0.004826 0.036669 -0.007038 -0.149725 -0.095250 -0.033439 0.128688 10.151973 10.741121 4.274022 -1.705416 7.868185 -1.816104 11.846614 0.000002 10 C 6.469414 1.931059 12.321146 0.251868 30.286405 0.38402753E+03 0.88660495E+04 8.874082 6.905642 -0.388435 1.885630 0.999301 27.103191 80.526124 0.569720 0.465669 -1.021649 0.055715 0.079219 -0.004660 0.096961 -0.062681 -0.004887 0.039341 0.024707 -0.195172 -0.083833 -0.017719 0.101552 9.962900 9.226681 3.425722 -1.195595 7.932156 -1.869736 12.729862 -0.000000 11 C 5.361187 0.628064 0.996414 -0.125002 42.867369 0.56155149E+03 0.14080210E+05 10.694122 8.033683 -0.102717 1.941589 0.998722 30.667192 91.171858 0.566781 0.430994 -1.054650 0.063609 0.057012 0.086776 0.121764 0.020552 0.002913 -0.008161 -0.017728 0.028257 -0.028378 0.007976 0.020402 12.254803 12.406596 4.873351 -1.488871 9.389309 -2.375490 14.968506 0.000021 12 C 1.926544 8.483276 5.185655 0.277651 30.839921 0.38767309E+03 0.89838346E+04 9.059395 6.990667 -0.508465 1.852161 0.998858 27.066698 80.934521 0.559123 0.472719 -1.016408 -0.036803 -0.035853 -0.075295 0.091155 -0.001202 0.030262 -0.086302 -0.081918 0.030791 -0.079774 -0.033250 0.113023 10.376210 10.210523 -0.373113 -1.720223 8.699060 4.734720 12.219046 -0.000002 13 C 8.413314 0.804234 7.096292 0.254099 31.205321 0.36689931E+03 0.83888801E+04 9.050202 6.753802 -0.448346 1.871664 0.999207 26.920434 80.042497 0.574603 0.466209 -1.019607 -0.087930 0.012900 0.052408 0.103174 -0.003377 0.008329 -0.088276 -0.046064 -0.040684 -0.083076 -0.016476 0.099552 10.495164 9.743595 0.391953 -0.993996 8.780552 5.263296 12.961346 -0.000003 14 C 9.860493 8.883708 6.032860 -0.127527 45.263428 0.57457391E+03 0.14526503E+05 11.144836 8.170021 -0.300782 1.873570 0.998328 31.277088 94.151125 0.556108 0.435644 -1.049148 -0.114723 -0.032399 -0.029036 0.122695 -0.000565 -0.013560 0.010307 0.047353 0.018194 -0.029905 0.000535 0.029370 13.049561 12.797802 -0.133861 -1.214379 10.730889 6.639322 15.619990 0.000025 15 C 9.997463 4.897829 7.705774 0.294464 30.214497 0.35937455E+03 0.81545770E+04 8.867356 6.687824 -0.335133 1.914932 0.999297 26.133861 76.798157 0.578360 0.466717 -1.021804 -0.008072 0.011181 0.091836 0.092866 -0.095070 0.036928 -0.002017 -0.066371 -0.149710 -0.095248 -0.033437 0.128686 10.151905 9.514561 4.504032 -2.099358 9.094624 -1.341390 11.846530 0.000000 16 C 2.559376 5.561714 5.998719 0.251895 30.286349 0.38402646E+03 0.88660301E+04 8.874121 6.905667 -0.388493 1.885612 0.999301 27.103176 80.526451 0.569714 0.465673 -1.021645 0.088124 0.040161 -0.004659 0.096956 -0.053949 0.037766 -0.012058 -0.068467 -0.195166 -0.083833 -0.017726 0.101559 9.962947 9.217585 3.427450 -2.058103 7.941321 -0.830420 12.729934 -0.000001 17 C 2.136828 5.594355 7.318841 -0.125010 42.867654 0.56155574E+03 0.14080346E+05 10.694171 8.033715 -0.102736 1.941581 0.998722 30.667345 91.172482 0.566780 0.430994 -1.054650 0.067763 0.052015 0.086770 0.121764 0.015946 -0.007482 0.004367 0.031420 0.028257 -0.028380 0.007978 0.020402 12.254861 11.257877 5.088837 -2.609260 10.538118 -1.025441 14.968589 0.000023 18 C 9.224243 0.770489 11.508082 0.277622 30.840065 0.38767504E+03 0.89838828E+04 9.059373 6.990647 -0.508417 1.852174 0.998858 27.066818 80.934646 0.559129 0.472714 -1.016411 -0.042027 -0.029561 -0.075301 0.091161 -0.015958 -0.079237 0.045654 0.075475 0.030805 -0.079773 -0.033243 0.113015 10.376185 8.615190 -0.073897 4.336435 10.294349 -2.563578 12.219014 -0.000001 19 C 1.810218 7.680025 0.773865 0.254129 31.205263 0.36689834E+03 0.83888651E+04 9.050251 6.753836 -0.448413 1.871644 0.999207 26.920414 80.042859 0.574595 0.466215 -1.019602 -0.003534 -0.088796 0.052405 0.103167 -0.011495 -0.085230 0.024464 0.040502 -0.040685 -0.083077 -0.016483 0.099560 10.495225 8.955362 0.539803 4.989879 9.568890 -1.947256 12.961423 -0.000002 20 C 11.080416 8.494640 12.355287 -0.127534 45.263665 0.57457702E+03 0.14526607E+05 11.144885 8.170049 -0.300789 1.873567 0.998328 31.277207 94.151668 0.556106 0.435645 -1.049147 -0.052994 -0.106787 -0.029026 0.122697 0.008057 0.007629 -0.015230 -0.044545 0.018194 -0.029907 0.000534 0.029372 13.049625 10.752674 0.249736 6.301700 12.776128 -2.417531 15.620072 0.000022 21 C 5.620844 1.265780 11.261507 0.294465 30.214452 0.35937399E+03 0.81545614E+04 8.867350 6.687820 -0.335139 1.914931 0.999297 26.133836 76.798080 0.578360 0.466717 -1.021804 -0.009502 0.009995 -0.091836 0.092866 -0.100633 0.004826 0.036668 -0.007041 -0.149705 -0.095248 -0.033435 0.128683 10.151897 10.741042 4.273986 -1.705408 7.868131 -1.816092 11.846519 0.000001 22 C 5.277117 7.817100 0.323708 0.251894 30.286381 0.38402689E+03 0.88660438E+04 8.874128 6.905672 -0.388498 1.885611 0.999301 27.103211 80.526603 0.569713 0.465674 -1.021645 -0.055717 -0.079211 0.004659 0.096956 -0.062687 -0.004889 0.039340 0.024714 -0.195167 -0.083833 -0.017725 0.101559 9.962956 9.226729 3.425740 -1.195596 7.932193 -1.869747 12.729945 -0.000000 23 C 6.385344 9.120095 11.648440 -0.125010 42.867678 0.56155610E+03 0.14080358E+05 10.694177 8.033720 -0.102734 1.941582 0.998722 30.667349 91.172516 0.566779 0.430994 -1.054649 -0.063615 -0.057012 -0.086771 0.121764 0.020556 0.002913 -0.008159 -0.017727 0.028263 -0.028382 0.007979 0.020403 12.254870 12.406660 4.873373 -1.488879 9.389348 -2.375507 14.968600 0.000021 24 C 0.798887 1.264883 7.459199 0.277623 30.840062 0.38767505E+03 0.89838827E+04 9.059371 6.990647 -0.508414 1.852175 0.998858 27.066811 80.934609 0.559129 0.472714 -1.016411 0.036802 0.035857 0.075301 0.091161 -0.001198 0.030264 -0.086295 -0.081912 0.030804 -0.079773 -0.033243 0.113016 10.376182 10.210501 -0.373116 -1.720228 8.699034 4.734702 12.219012 -0.000002 25 C 3.333217 8.943925 5.548562 0.254129 31.205247 0.36689807E+03 0.83888567E+04 9.050247 6.753833 -0.448410 1.871645 0.999207 26.920400 80.042793 0.574596 0.466215 -1.019602 0.087926 -0.012896 -0.052405 0.103167 -0.003375 0.008333 -0.088280 -0.046081 -0.040685 -0.083077 -0.016484 0.099561 10.495220 9.743642 0.391948 -0.994011 8.780599 5.263330 12.961419 -0.000003 26 C 1.886038 0.864451 6.611994 -0.127534 45.263650 0.57457681E+03 0.14526599E+05 11.144881 8.170047 -0.300787 1.873568 0.998328 31.277193 94.151598 0.556107 0.435645 -1.049147 0.114726 0.032400 0.029026 0.122696 -0.000562 -0.013562 0.010306 0.047356 0.018193 -0.029906 0.000534 0.029372 13.049619 12.797853 -0.133866 -1.214395 10.730938 6.639361 15.620066 0.000025 27 Cl 8.741806 3.267360 4.129809 -0.027841 108.538248 0.27483598E+04 0.96060917E+05 15.769073 14.455071 1.298146 2.128204 0.999689 63.217159 179.531475 0.614660 0.285101 -1.247797 0.050667 -0.004555 0.011000 0.052047 0.218772 0.203977 0.280541 -0.095881 0.336624 -0.282312 -0.205453 0.487764 16.630225 13.951715 4.429137 5.446741 17.092281 5.645621 18.846679 0.000003 28 Cl 1.451429 2.730232 0.740988 -0.030246 107.552142 0.26891342E+04 0.93409872E+05 15.588771 14.216740 1.263388 2.112113 0.999966 63.203400 178.496477 0.625615 0.281851 -1.252323 -0.040281 0.007862 0.007740 0.041765 0.280230 0.111272 0.172758 -0.412088 -0.535478 -0.271780 -0.227024 0.498804 16.502146 12.886475 4.797888 1.769820 24.063155 4.340925 12.556808 0.000003 29 Cl 6.392433 1.317672 2.192618 -0.027840 108.538061 0.27483537E+04 0.96060652E+05 15.769056 14.455056 1.298139 2.128202 0.999689 63.217093 179.531237 0.614660 0.285101 -1.247797 -0.004865 -0.050640 -0.010999 0.052048 0.186535 0.313333 0.148762 0.247923 0.336620 -0.282316 -0.205448 0.487764 16.630208 18.590547 3.559059 6.552949 12.453416 4.312627 18.846660 0.000003 30 Cl 8.264318 8.384082 5.581439 -0.030247 107.552176 0.26891360E+04 0.93409946E+05 15.588774 14.216744 1.263384 2.112111 0.999966 63.203420 178.496543 0.625615 0.281851 -1.252323 -0.000301 0.041038 -0.007739 0.041763 0.186519 0.190311 0.077517 0.587175 -0.535479 -0.271778 -0.227026 0.498804 16.502147 25.421964 2.446702 4.592789 11.527665 0.939248 12.556813 0.000004 31 Cl 3.004725 6.480799 8.515045 -0.027850 108.539130 0.27483878E+04 0.96062151E+05 15.769167 14.455152 1.298131 2.128198 0.999689 63.217354 179.532339 0.614658 0.285101 -1.247797 -0.050649 0.004556 -0.011022 0.052035 0.218778 0.203979 0.280535 -0.095868 0.336623 -0.282315 -0.205447 0.487763 16.630327 13.951789 4.429168 5.446774 17.092399 5.645673 18.846794 0.000003 32 Cl 10.295102 7.017927 11.903866 -0.030252 107.552066 0.26891317E+04 0.93409759E+05 15.588763 14.216732 1.263411 2.112120 0.999966 63.203364 178.496329 0.625615 0.281850 -1.252323 0.040285 -0.007870 -0.007692 0.041761 0.280233 0.111261 0.172749 -0.412096 -0.535472 -0.271776 -0.227024 0.498800 16.502137 12.886463 4.797885 1.769808 24.063162 4.340904 12.556785 0.000004 33 Cl 5.354098 8.430487 10.452236 -0.027850 108.539007 0.27483838E+04 0.96061977E+05 15.769156 14.455143 1.298125 2.128197 0.999689 63.217305 179.532169 0.614658 0.285101 -1.247797 0.004861 0.050623 0.011022 0.052037 0.186541 0.313328 0.148766 0.247916 0.336622 -0.282319 -0.205444 0.487763 16.630316 18.590682 3.559081 6.553009 12.453483 4.312652 18.846784 0.000004 34 Cl 3.482213 1.364077 7.063415 -0.030253 107.551993 0.26891300E+04 0.93409684E+05 15.588754 14.216726 1.263409 2.112119 0.999966 63.203361 178.496291 0.625615 0.281850 -1.252323 0.000308 -0.041044 0.007692 0.041760 0.186519 0.190300 0.077507 0.587186 -0.535475 -0.271774 -0.227026 0.498800 16.502126 25.421950 2.446694 4.592762 11.527647 0.939239 12.556780 0.000004 35 O 2.168026 4.974919 3.775753 -0.455449 36.204386 0.52356991E+03 0.12568729E+05 8.917379 7.258776 0.059451 2.083608 0.996670 27.050290 72.276821 0.676092 0.377384 -1.118998 -0.087177 -0.029826 0.065520 0.113059 -0.073386 -0.041486 -0.059243 -0.054632 0.045669 -0.120654 0.035464 0.085190 10.064402 6.908104 1.796899 -3.143197 8.668526 -2.476581 14.616575 0.000025 36 O 8.098004 3.689845 7.064680 -0.508806 35.542343 0.56559126E+03 0.13849567E+05 8.777717 7.525594 0.079836 2.065984 0.997913 28.220666 76.290390 0.666135 0.375500 -1.119793 0.063825 0.031259 -0.096393 0.119760 -0.007658 -0.039601 -0.058609 -0.001633 -0.243831 -0.114927 0.046935 0.067992 9.613961 10.923181 3.217182 -2.678282 9.376092 -2.548150 8.542611 0.000021 37 O 3.287502 8.944916 2.129393 -0.431765 37.632221 0.58319399E+03 0.14414286E+05 9.277201 7.767841 -0.304489 1.967385 0.995244 27.450890 74.960229 0.638715 0.387988 -1.108834 -0.050033 0.052479 -0.048461 0.087211 -0.043343 -0.007066 0.022117 0.155590 0.130260 -0.113238 0.040288 0.072949 10.525543 9.808350 -0.843554 4.124255 6.724018 -1.342943 15.044261 0.000024 38 O 9.720296 3.035782 11.074363 -0.460518 38.495054 0.56815033E+03 0.13918498E+05 9.328673 7.590676 -0.071015 2.043067 0.995968 27.306287 73.671730 0.657428 0.380302 -1.116999 0.075820 -0.053641 0.071210 0.117034 -0.066100 -0.042071 -0.051732 0.030825 0.071726 -0.112434 0.055444 0.056989 10.580232 7.081378 -0.823668 2.066797 11.010829 -5.050060 13.648488 0.000036 39 O 5.926000 8.093569 2.546674 -0.455449 36.204485 0.52357178E+03 0.12568788E+05 8.917402 7.258794 0.059455 2.083611 0.996671 27.050315 72.276967 0.676091 0.377384 -1.118998 0.045383 0.080182 -0.065522 0.113057 -0.078298 -0.065877 -0.029857 -0.002263 0.045677 -0.120658 0.035466 0.085192 10.064428 9.259878 1.355803 -3.013582 6.316792 -2.632782 14.616614 0.000027 40 O 7.158285 2.909995 11.902601 -0.508806 35.542339 0.56559100E+03 0.13849560E+05 8.777717 7.525593 0.079836 2.065985 0.997913 28.220667 76.290401 0.666135 0.375500 -1.119793 -0.042489 -0.056969 0.096393 0.119760 -0.007432 -0.064904 -0.028118 -0.004029 -0.243831 -0.114927 0.046935 0.067992 9.613961 10.594500 3.278832 -2.998213 9.704773 -2.162635 8.542610 0.000021 41 O 1.817671 7.725139 4.193034 -0.431765 37.632221 0.58319397E+03 0.14414286E+05 9.277202 7.767842 -0.304493 1.967384 0.995244 27.450889 74.960234 0.638715 0.387989 -1.108834 -0.042355 0.058849 0.048461 0.087211 -0.012206 0.020435 -0.011022 -0.176431 0.130259 -0.113239 0.040289 0.072950 10.525545 6.523154 -0.227375 -0.559630 10.009217 4.301138 15.044262 0.000024 42 O 7.502073 1.194933 7.892918 -0.460518 38.495054 0.56815030E+03 0.13918497E+05 9.328672 7.590675 -0.071014 2.043067 0.995968 27.306289 73.671731 0.657428 0.380302 -1.116999 0.038745 -0.084410 -0.071210 0.117034 -0.056021 -0.058601 -0.031813 -0.076637 0.071724 -0.112433 0.055443 0.056989 10.580231 10.578809 -1.479656 -4.582497 7.513397 2.962344 13.648487 0.000035 43 O 9.578505 4.773240 8.869101 -0.455482 36.204510 0.52357186E+03 0.12568794E+05 8.917433 7.258817 0.059395 2.083594 0.996670 27.050264 72.276921 0.676086 0.377387 -1.118996 0.087180 0.029834 -0.065518 0.113062 -0.073386 -0.041482 -0.059241 -0.054627 0.045688 -0.120651 0.035463 0.085188 10.064464 6.908145 1.796920 -3.143220 8.668599 -2.476606 14.616647 0.000026 44 O 3.648527 6.058314 5.580174 -0.508776 35.542504 0.56559436E+03 0.13849658E+05 8.777715 7.525589 0.079878 2.065992 0.997913 28.220807 76.290734 0.666139 0.375498 -1.119796 -0.063836 -0.031253 0.096379 0.119753 -0.007662 -0.039609 -0.058612 -0.001647 -0.243823 -0.114931 0.046933 0.067997 9.613961 10.923181 3.217184 -2.678289 9.376087 -2.548146 8.542615 0.000021 45 O 8.459029 0.803243 10.515461 -0.431822 37.633376 0.58321596E+03 0.14414986E+05 9.277451 7.768040 -0.304621 1.967339 0.995243 27.451282 74.962056 0.638699 0.387994 -1.108829 0.050033 -0.052490 0.048463 0.087219 -0.043334 -0.007058 0.022122 0.155585 0.130252 -0.113232 0.040292 0.072940 10.525838 9.808606 -0.843587 4.124373 6.724203 -1.343009 15.044705 0.000024 46 O 2.026235 6.712377 1.570491 -0.460469 38.494716 0.56814441E+03 0.13918305E+05 9.328569 7.590594 -0.070922 2.043092 0.995969 27.306256 73.671318 0.657438 0.380298 -1.117003 -0.075813 0.053651 -0.071201 0.117028 -0.066104 -0.042068 -0.051735 0.030845 0.071743 -0.112440 0.055447 0.056993 10.580113 7.081305 -0.823669 2.066772 11.010709 -5.050011 13.648325 0.000035 47 O 5.820531 1.654590 10.098180 -0.455482 36.204564 0.52357294E+03 0.12568828E+05 8.917446 7.258828 0.059404 2.083599 0.996671 27.050278 72.277005 0.676085 0.377387 -1.118995 -0.045392 -0.080183 0.065521 0.113061 -0.078297 -0.065875 -0.029853 -0.002267 0.045694 -0.120656 0.035466 0.085190 10.064478 9.259946 1.355815 -3.013607 6.316820 -2.632796 14.616669 0.000024 48 O 4.588246 6.838164 0.742253 -0.508776 35.542562 0.56559532E+03 0.13849689E+05 8.777727 7.525597 0.079875 2.065991 0.997913 28.220830 76.290841 0.666138 0.375498 -1.119795 0.042486 0.056981 -0.096379 0.119753 -0.007440 -0.064909 -0.028127 -0.004019 -0.243824 -0.114932 0.046934 0.067998 9.613974 10.594512 3.278839 -2.998215 9.704783 -2.162645 8.542628 0.000021 49 O 9.928860 2.023020 8.451820 -0.431821 37.633303 0.58321458E+03 0.14414942E+05 9.277438 7.768029 -0.304619 1.967341 0.995243 27.451256 74.961947 0.638700 0.387994 -1.108829 0.042367 -0.058851 -0.048463 0.087218 -0.012199 0.020442 -0.011016 -0.176419 0.130252 -0.113232 0.040292 0.072941 10.525821 6.523318 -0.227391 -0.559670 10.009467 4.301257 15.044679 0.000025 50 O 4.244458 8.553226 4.751936 -0.460470 38.494704 0.56814418E+03 0.13918298E+05 9.328566 7.590591 -0.070922 2.043092 0.995969 27.306254 73.671302 0.657438 0.380298 -1.117003 -0.038756 0.084405 0.071201 0.117029 -0.056021 -0.058603 -0.031810 -0.076659 0.071741 -0.112440 0.055446 0.056993 10.580109 10.578689 -1.479648 -4.582453 7.513320 2.962309 13.648320 0.000034 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000006 The total net atomic charge of the unit cell is -0.000002 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= 13154 The rms potential error without charges in kcal/mol is= 12.42640 The rms potential error with partial charges in kcal/mol is= 1.32764 The RRMSE value at monopole order= 0.10684 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.30063 The RRMSE value at monopole order with cloud penetration is= 0.10467 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.20875 The RRMSE value at dipole order= 0.09727 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.18308 The RRMSE value at dipole order with cloud penetration= 0.09521 ****************************************************** 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.