200 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 21.040000 0.000000 0.000000 }, { 0.000037 21.040000 0.000000 }, { 10.520052 10.520034 20.089982 }] Hf 21.040066 21.040030 17.630165 2.158010 Hf 10.520023 10.520004 2.459817 2.158010 Hf 12.981698 10.510322 0.000000 2.134065 Hf 8.058339 10.529678 0.000000 2.134065 Hf 10.510336 8.058320 0.000000 2.134321 Hf 10.529701 12.981680 0.000000 2.134321 H 8.333995 19.369441 10.265981 0.112977 H 6.556118 19.405212 11.784783 0.115435 H 8.157271 22.666415 13.580828 0.115568 H 9.935148 22.630644 12.062025 0.115984 H 25.637298 21.069477 12.628563 0.111249 H 23.926749 21.069480 14.267905 0.119409 H 26.744010 21.004261 17.140773 0.110501 H 28.404063 21.006362 15.469286 0.108198 H 12.706113 22.710593 10.265981 0.112154 H 14.483996 22.674828 11.784783 0.115251 H 12.882849 19.413631 13.580828 0.115497 H 11.104966 19.449396 12.062025 0.116422 H 16.442818 21.010565 12.628563 0.110497 H 18.153373 21.010568 14.267905 0.120614 H 15.336122 21.075797 17.140773 0.112280 H 13.676063 21.073690 15.469286 0.108542 H 19.369463 12.706073 10.265981 0.111887 H 19.405237 14.483956 11.784783 0.115449 H 22.666437 12.882815 13.580828 0.115833 H 22.630664 11.104932 12.062025 0.116357 H 21.069506 16.442781 12.628563 0.109759 H 21.069512 18.153336 14.267905 0.120049 H 21.004288 15.336085 17.140773 0.111337 H 21.006386 13.676026 15.469286 0.108568 H 22.710608 8.333961 10.265981 0.111879 H 22.674839 6.556084 11.784783 0.115294 H 19.413645 8.157231 13.580828 0.115793 H 19.449414 9.935108 12.062025 0.115198 H 21.010610 25.637261 12.628563 0.110788 H 21.010610 23.926712 14.267905 0.119293 H 21.075844 26.743973 17.140773 0.111507 H 21.073740 28.404026 15.469286 0.109496 H 23.226094 12.190593 9.824001 0.112976 H 25.003971 12.154822 8.305199 0.115435 H 23.402818 8.893619 6.509154 0.115568 H 21.624941 8.929390 8.027957 0.115984 H 5.922791 10.490557 7.461419 0.111249 H 7.633340 10.490554 5.822077 0.119410 H 4.816079 10.555773 2.949209 0.110501 H 3.156026 10.553672 4.620696 0.108198 H 18.853976 8.849441 9.824001 0.112154 H 17.076093 8.885206 8.305199 0.115251 H 18.677240 12.146403 6.509154 0.115497 H 20.455123 12.110638 8.027957 0.116422 H 15.117271 10.549469 7.461419 0.110497 H 13.406716 10.549466 5.822077 0.120614 H 16.223967 10.484237 2.949209 0.112280 H 17.884026 10.486344 4.620696 0.108542 H 12.190626 18.853961 9.824001 0.111887 H 12.154852 17.076078 8.305199 0.115449 H 8.893652 18.677219 6.509154 0.115833 H 8.929425 20.455102 8.027957 0.116357 H 10.490583 15.117253 7.461419 0.109759 H 10.490577 13.406698 5.822077 0.120049 H 10.555801 16.223949 2.949209 0.111337 H 10.553703 17.884008 4.620696 0.108568 H 8.849481 23.226073 9.824001 0.111879 H 8.885250 25.003950 8.305199 0.115294 H 12.146444 23.402803 6.509154 0.115793 H 12.110675 21.624926 8.027957 0.115198 H 10.549479 5.922773 7.461419 0.110788 H 10.549479 7.633322 5.822077 0.119293 H 10.484245 4.816061 2.949209 0.111507 H 10.486349 3.156008 4.620696 0.109496 C 9.302681 20.997097 11.019757 0.074705 C 7.187322 21.040022 12.825445 0.061230 C 8.298229 20.040619 10.937790 -0.150818 C 7.242023 20.059556 11.840232 -0.143656 C 8.193036 21.997342 12.907813 -0.149711 C 9.249243 21.976300 12.004970 -0.138611 C 27.141660 21.038551 13.902268 0.089408 C 25.866636 21.056855 13.548684 -0.155755 C 24.839885 21.056857 14.529075 -0.092700 C 25.182839 21.035819 15.842960 -0.044522 C 26.502048 21.016883 16.220651 -0.105441 C 27.486718 21.018986 15.224188 -0.152738 C 24.107697 21.008469 16.923801 0.657058 C 11.737430 21.082940 11.019757 0.074422 C 13.852794 21.040022 12.825445 0.063900 C 12.741881 22.039419 10.937790 -0.148710 C 13.798090 22.020484 11.840232 -0.144557 C 12.847081 20.082702 12.907813 -0.150292 C 11.790871 20.103740 12.004970 -0.140634 C 14.938460 21.041496 13.902268 0.088502 C 16.213484 21.023191 13.548684 -0.155177 C 17.240237 21.023193 14.529075 -0.093897 C 16.897287 21.044235 15.842960 -0.043531 C 15.578080 21.063171 16.220651 -0.108174 C 14.593406 21.061066 15.224188 -0.153049 C 17.972433 21.071589 16.923801 0.659104 C 20.997117 11.737393 11.019757 0.073667 C 21.040046 13.852758 12.825445 0.061270 C 20.040641 12.741843 10.937790 -0.147993 C 20.059580 13.798052 11.840232 -0.144855 C 21.997364 12.847046 12.907813 -0.149959 C 21.976321 11.790836 12.004970 -0.138907 C 21.038577 14.938424 13.902268 0.087905 C 21.056883 16.213447 13.548684 -0.152256 C 21.056887 17.240201 14.529075 -0.094500 C 21.035848 16.897251 15.842960 -0.044262 C 21.016910 15.578043 16.220651 -0.107027 C 21.019011 14.593370 15.224188 -0.152273 C 21.008500 17.972397 16.923801 0.660253 C 21.082956 9.302644 11.019757 0.074178 C 21.040034 7.187286 12.825445 0.062886 C 22.039433 8.298195 10.937790 -0.148783 C 22.020496 7.241988 11.840232 -0.144277 C 20.082716 8.192998 12.907813 -0.150011 C 20.103756 9.249204 12.004970 -0.138495 C 21.041544 27.141624 13.902268 0.086246 C 21.023236 25.866599 13.548684 -0.154123 C 21.023236 24.839849 14.529075 -0.092248 C 21.044279 25.182803 15.842960 -0.046676 C 21.063218 26.502011 16.220651 -0.105970 C 21.061114 27.486682 15.224188 -0.152701 C 21.071631 24.107661 16.923801 0.659181 C 22.257408 10.562937 9.070225 0.074705 C 24.372767 10.520012 7.264537 0.061231 C 23.261860 11.519415 9.152192 -0.150818 C 24.318066 11.500478 8.249750 -0.143656 C 23.367053 9.562692 7.182169 -0.149711 C 22.310846 9.583734 8.085012 -0.138611 C 4.418429 10.521483 6.187714 0.089408 C 5.693453 10.503179 6.541298 -0.155755 C 6.720204 10.503177 5.560907 -0.092700 C 6.377250 10.524215 4.247022 -0.044522 C 5.058041 10.543151 3.869331 -0.105441 C 4.073371 10.541048 4.865794 -0.152738 C 7.452392 10.551565 3.166181 0.657058 C 19.822659 10.477094 9.070225 0.074422 C 17.707295 10.520012 7.264537 0.063900 C 18.818208 9.520615 9.152192 -0.148710 C 17.761999 9.539550 8.249750 -0.144557 C 18.713008 11.477332 7.182169 -0.150292 C 19.769218 11.456294 8.085012 -0.140634 C 16.621629 10.518538 6.187714 0.088502 C 15.346605 10.536843 6.541298 -0.155177 C 14.319852 10.536841 5.560907 -0.093897 C 14.662802 10.515799 4.247022 -0.043531 C 15.982009 10.496863 3.869331 -0.108174 C 16.966683 10.498968 4.865794 -0.153048 C 13.587656 10.488445 3.166181 0.659104 C 10.562972 19.822641 9.070225 0.073667 C 10.520043 17.707276 7.264537 0.061270 C 11.519448 18.818191 9.152192 -0.147993 C 11.500509 17.761982 8.249750 -0.144855 C 9.562725 18.712988 7.182169 -0.149958 C 9.583768 19.769198 8.085012 -0.138907 C 10.521512 16.621610 6.187714 0.087905 C 10.503206 15.346587 6.541298 -0.152256 C 10.503202 14.319833 5.560907 -0.094499 C 10.524241 14.662783 4.247022 -0.044262 C 10.543179 15.981991 3.869331 -0.107027 C 10.541078 16.966664 4.865794 -0.152273 C 10.551589 13.587637 3.166181 0.660253 C 10.477133 22.257390 9.070225 0.074178 C 10.520055 24.372748 7.264537 0.062886 C 9.520656 23.261839 9.152192 -0.148783 C 9.539593 24.318046 8.249750 -0.144277 C 11.477373 23.367036 7.182169 -0.150011 C 11.456333 22.310830 8.085012 -0.138495 C 10.518545 4.418410 6.187714 0.086246 C 10.536853 5.693435 6.541298 -0.154123 C 10.536853 6.720185 5.560907 -0.092248 C 10.515810 6.377231 4.247022 -0.046676 C 10.496871 5.058023 3.869331 -0.105970 C 10.498975 4.073352 4.865794 -0.152701 C 10.488458 7.452373 3.166181 0.659181 C 10.520054 21.040017 10.044991 -0.034736 C 21.040035 10.520017 10.044991 -0.034735 O 22.900001 21.031612 16.519189 -0.557495 O 24.522187 21.016887 18.109110 -0.618019 O 22.291946 19.802880 18.917129 -1.079670 O 19.180129 21.048444 16.519189 -0.560275 O 17.557947 21.063175 18.109110 -0.617557 O 19.788191 22.277184 18.917129 -1.079886 O 21.031645 19.180092 16.519189 -0.559771 O 21.016917 17.557911 18.109110 -0.618702 O 19.802914 19.788152 18.917129 -1.079513 O 21.048484 22.899964 16.519189 -0.558791 O 21.063217 24.522151 18.109110 -0.618105 O 22.277223 22.291912 18.917129 -1.079571 O 8.660088 10.528422 3.570793 -0.557495 O 7.037902 10.543147 1.980872 -0.618019 O 9.268143 11.757154 1.172853 -1.079670 O 12.379960 10.511590 3.570793 -0.560275 O 14.002142 10.496859 1.980872 -0.617557 O 11.771898 9.282850 1.172853 -1.079886 O 10.528444 12.379942 3.570793 -0.559771 O 10.543172 14.002123 1.980872 -0.618702 O 11.757175 11.771882 1.172853 -1.079513 O 10.511605 8.660070 3.570793 -0.558791 O 10.496872 7.037883 1.980872 -0.618105 O 9.282866 9.268122 1.172853 -1.079571 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 Hf 21.040066 21.040030 17.630165 2.158010 111.978885 0.21828314E+04 0.71783548E+05 19.626218 15.828759 0.287349 1.815242 0.999198 80.455507 219.217033 0.432710 0.430432 -1.129464 -0.000417 0.000557 0.034583 0.034590 -0.000257 0.000809 0.000319 0.000852 0.519296 -0.087048 -0.086054 0.173102 27.299153 28.266220 -0.001135 0.000884 28.270002 0.000595 25.361238 0.000006 2 Hf 10.520023 10.520004 2.459817 2.158010 111.978892 0.21828316E+04 0.71783556E+05 19.626219 15.828759 0.287349 1.815242 0.999198 80.455511 219.217047 0.432710 0.430432 -1.129464 0.000417 -0.000557 -0.034583 0.034590 -0.000257 0.000809 0.000319 0.000852 0.519296 -0.087048 -0.086054 0.173102 27.299154 28.266221 -0.001135 0.000884 28.270003 0.000595 25.361239 0.000006 3 Hf 12.981698 10.510322 0.000000 2.134065 159.691128 0.36057575E+04 0.13228266E+06 21.161417 17.418231 0.065165 1.759433 0.999486 80.274820 219.183661 0.529123 0.315532 -1.240453 -0.012486 -0.005515 0.000044 0.013650 -0.000516 -0.000146 -0.000666 0.119629 -0.650893 -0.216966 0.048667 0.168299 28.974053 23.822340 -0.021098 -0.007163 15.673276 0.000656 47.426543 0.000005 4 Hf 8.058339 10.529678 0.000000 2.134065 159.691124 0.36057574E+04 0.13228265E+06 21.161417 17.418231 0.065165 1.759433 0.999486 80.274819 219.183657 0.529123 0.315532 -1.240453 0.012486 0.005515 -0.000044 0.013649 -0.000516 -0.000146 -0.000666 0.119629 -0.650893 -0.216966 0.048667 0.168299 28.974053 23.822340 -0.021098 -0.007163 15.673276 0.000656 47.426543 0.000005 5 Hf 10.510336 8.058320 0.000000 2.134321 159.693332 0.36054337E+04 0.13226750E+06 21.161860 17.417461 0.059186 1.757993 0.999523 80.268728 219.162619 0.529136 0.315532 -1.240455 -0.004810 0.012317 -0.000231 0.013225 0.001959 0.000034 -0.000004 -0.118721 -0.650359 -0.216786 0.049000 0.167786 28.977429 15.672911 0.022164 0.001356 23.823895 -0.002923 47.435480 0.000005 6 Hf 10.529701 12.981680 0.000000 2.134321 159.693330 0.36054337E+04 0.13226750E+06 21.161859 17.417461 0.059186 1.757993 0.999523 80.268729 219.162620 0.529136 0.315532 -1.240455 0.004810 -0.012317 0.000231 0.013225 0.001960 0.000034 -0.000004 -0.118721 -0.650359 -0.216786 0.049000 0.167786 28.977427 15.672910 0.022164 0.001356 23.823894 -0.002924 47.435477 0.000005 7 H 8.333995 19.369441 10.265981 0.112977 1.261267 0.93418925E+01 0.94267012E+02 1.846559 1.723110 -1.100885 2.342555 0.997622 3.522426 9.635821 0.509282 1.191853 -0.729838 -0.004557 -0.029815 -0.023302 0.038114 0.011457 -0.000911 0.010302 -0.008968 -0.021681 -0.015541 -0.003017 0.018558 1.957431 1.685151 -0.060355 -0.326022 1.924140 0.588299 2.263001 -0.000000 8 H 6.556118 19.405212 11.784783 0.115435 1.284931 0.94939137E+01 0.95266049E+02 1.818158 1.701999 -0.965807 2.417533 0.998253 3.303086 8.731359 0.533468 1.144207 -0.744459 -0.025273 -0.028123 -0.004486 0.038076 0.011773 -0.007188 0.012805 -0.003571 -0.006272 -0.021217 0.005804 0.015413 1.883302 2.207823 0.499887 -0.190730 1.886230 0.063872 1.555851 -0.000001 9 H 8.157271 22.666415 13.580828 0.115568 1.263332 0.94102959E+01 0.94160194E+02 1.790820 1.688818 -0.986723 2.406077 0.998033 3.303093 8.701456 0.538578 1.136563 -0.746168 0.001328 0.028706 0.024670 0.037874 0.010283 -0.006128 0.012804 -0.003668 -0.014376 -0.019915 0.004445 0.015470 1.834938 1.636430 -0.022283 -0.267112 1.830827 0.421283 2.037558 -0.000000 10 H 9.935148 22.630644 12.062025 0.115984 1.294560 0.99131229E+01 0.10148956E+03 1.892229 1.788609 -1.048870 2.379810 0.997293 3.464882 9.535918 0.494360 1.210185 -0.727323 0.025648 0.028642 0.006291 0.038958 0.011613 -0.002754 0.012467 -0.008069 -0.000053 -0.018034 0.000637 0.017398 1.990625 2.365741 0.451328 -0.150578 1.911521 -0.015791 1.694613 -0.000000 11 H 25.637298 21.069477 12.628563 0.111249 1.315502 0.99104894E+01 0.10056144E+03 1.847177 1.739567 -1.005367 2.394331 0.998024 3.370492 8.971569 0.527171 1.145034 -0.744014 -0.009966 0.001248 -0.033968 0.035422 -0.000966 0.005847 -0.001437 0.028790 0.031189 -0.019679 0.003921 0.015757 1.887382 1.778407 -0.032130 0.009588 1.437709 -0.001058 2.446029 -0.000001 12 H 23.926749 21.069480 14.267905 0.119409 1.219011 0.87678282E+01 0.86424544E+02 1.763183 1.639188 -0.989712 2.407466 0.998436 3.280211 8.651644 0.540710 1.149204 -0.742125 -0.040116 0.000877 -0.012620 0.042063 -0.000321 0.010981 -0.000311 0.027565 0.015763 -0.016415 -0.003166 0.019581 1.863041 2.585335 -0.017683 0.003829 1.421868 -0.004704 1.581920 0.000000 13 H 26.744010 21.004261 17.140773 0.110501 1.359466 0.10131024E+02 0.10349084E+03 1.890832 1.758685 -1.086565 2.352007 0.997331 3.451027 9.253088 0.523725 1.144865 -0.743147 0.013672 -0.000211 0.037620 0.040028 -0.000362 0.013044 -0.000141 0.025883 0.024195 -0.016979 -0.004562 0.021541 1.971396 1.779121 -0.002955 0.005712 1.428987 -0.017448 2.706079 0.000000 14 H 28.404063 21.006362 15.469286 0.108198 1.337612 0.99505001E+01 0.10105588E+03 1.864412 1.739359 -1.007822 2.388788 0.997908 3.398420 9.045981 0.528962 1.140157 -0.744906 0.035623 -0.001840 0.012377 0.037757 -0.002100 0.006276 -0.000431 0.031162 0.031339 -0.020945 0.004182 0.016764 1.944997 2.691618 0.005372 0.006770 1.411422 -0.032803 1.731951 0.000001 15 H 12.706113 22.710593 10.265981 0.112154 1.262144 0.93481091E+01 0.94338218E+02 1.846935 1.723306 -1.101025 2.342302 0.997647 3.523270 9.636156 0.509460 1.191331 -0.729974 0.004378 0.030263 -0.023338 0.038467 0.011288 0.000970 -0.010218 -0.009017 -0.021473 -0.015413 -0.002940 0.018352 1.957905 1.685285 -0.060431 0.326054 1.924725 -0.588833 2.263706 -0.000000 16 H 14.483996 22.674828 11.784783 0.115251 1.279782 0.94466373E+01 0.94650071E+02 1.810844 1.695794 -0.945281 2.425586 0.998376 3.299885 8.709358 0.535503 1.141564 -0.745073 0.025438 0.028198 -0.004955 0.038298 0.011772 0.007332 -0.012659 -0.003529 -0.007062 -0.021220 0.005904 0.015316 1.875380 2.197546 0.496210 0.189438 1.878228 -0.063515 1.550364 -0.000001 17 H 12.882849 19.413631 13.580828 0.115497 1.263113 0.94082455E+01 0.94144965E+02 1.791811 1.689590 -0.994710 2.403317 0.997973 3.301714 8.701212 0.537938 1.137851 -0.745874 -0.001056 -0.028692 0.024805 0.037943 0.010309 0.006150 -0.012790 -0.003541 -0.014569 -0.019949 0.004494 0.015455 1.836056 1.637300 -0.022367 0.267433 1.831919 -0.421783 2.038949 -0.000000 18 H 11.104966 19.449396 12.062025 0.116422 1.287658 0.98473868E+01 0.10062906E+03 1.883574 1.781145 -1.034799 2.385796 0.997415 3.457670 9.501063 0.496129 1.208117 -0.727778 -0.025722 -0.028547 0.006382 0.038952 0.011627 0.002715 -0.012636 -0.008132 -0.000259 -0.018119 0.000542 0.017577 1.981007 2.352908 0.447371 0.149379 1.902472 0.015650 1.687639 -0.000000 19 H 16.442818 21.010565 12.628563 0.110497 1.307096 0.98288156E+01 0.99472097E+02 1.833892 1.728051 -0.975943 2.405821 0.998248 3.365957 8.931794 0.531206 1.139314 -0.745354 0.010087 -0.001291 -0.034389 0.035861 -0.000917 -0.005908 0.001473 0.028775 0.031867 -0.019784 0.003895 0.015890 1.873443 1.765938 -0.031769 -0.009424 1.429281 0.001028 2.425110 -0.000000 20 H 18.153373 21.010568 14.267905 0.120614 1.217469 0.87560246E+01 0.86313942E+02 1.765431 1.641020 -1.007074 2.401358 0.998248 3.275379 8.650577 0.538741 1.153326 -0.741162 0.039725 -0.000559 -0.012449 0.041634 -0.000402 -0.010943 0.000286 0.027524 0.015476 -0.016348 -0.003179 0.019528 1.865647 2.589600 -0.017692 -0.003850 1.423432 0.004711 1.583908 0.000000 21 H 15.336122 21.075797 17.140773 0.112280 1.357798 0.10118649E+02 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0.94479538E+02 1.809846 1.694920 -0.950469 2.424086 0.998330 3.297584 8.702967 0.535443 1.142069 -0.744961 0.028264 -0.025689 -0.004812 0.038496 -0.011505 -0.012746 -0.007319 0.003628 -0.006504 -0.021093 0.005905 0.015187 1.874330 1.877216 -0.495750 -0.063492 2.196190 -0.189299 1.549583 -0.000001 33 H 19.413645 8.157231 13.580828 0.115793 1.263391 0.94119458E+01 0.94194669E+02 1.792326 1.690125 -0.995833 2.402775 0.997998 3.301960 8.703477 0.537736 1.138124 -0.745802 -0.028626 0.001387 0.024572 0.037752 -0.010237 -0.012851 -0.006316 0.003567 -0.014652 -0.020068 0.004660 0.015407 1.836564 1.832396 0.022311 -0.421825 1.637824 -0.267533 2.039473 -0.000000 34 H 19.449414 9.935108 12.062025 0.115198 1.292854 0.98935868E+01 0.10119190E+03 1.885969 1.783156 -1.026026 2.388345 0.997475 3.465761 9.519071 0.496888 1.205191 -0.728418 -0.028950 0.026253 0.006306 0.039586 -0.011750 -0.012590 -0.002892 0.008308 0.000147 -0.018305 0.000732 0.017573 1.983654 1.905028 -0.448678 0.015718 2.356510 -0.149656 1.689425 -0.000000 35 H 21.010610 25.637261 12.628563 0.110788 1.315676 0.99100697E+01 0.10053700E+03 1.845478 1.738019 -0.997684 2.396812 0.998089 3.372160 8.969537 0.528194 1.143045 -0.744479 -0.001423 -0.009982 -0.033981 0.035446 0.000704 0.001510 0.005900 -0.028882 0.031478 -0.019769 0.003918 0.015851 1.885601 1.436573 0.032043 0.001066 1.776606 0.009717 2.443623 -0.000001 36 H 21.010610 23.926712 14.267905 0.119293 1.217882 0.87571598E+01 0.86281102E+02 1.760781 1.637143 -0.983783 2.409508 0.998400 3.279891 8.644949 0.541642 1.147734 -0.742466 -0.000610 -0.040113 -0.012695 0.042078 0.000398 0.000263 0.010975 -0.027733 0.015722 -0.016493 -0.003135 0.019629 1.860330 1.420243 0.017625 0.004687 2.580900 0.003937 1.579847 0.000000 37 H 21.075844 26.743973 17.140773 0.111507 1.354050 0.10082657E+02 0.10287583E+03 1.885967 1.754635 -1.080566 2.355147 0.997405 3.444191 9.229988 0.524250 1.145064 -0.743098 0.000093 0.013810 0.037300 0.039774 0.000528 0.000265 0.012898 -0.025729 0.023527 -0.016796 -0.004515 0.021311 1.966031 1.426081 0.002939 0.017370 1.774772 0.005678 2.697241 0.000000 38 H 21.073740 28.404026 15.469286 0.109496 1.336898 0.99448579E+01 0.10101055E+03 1.866339 1.740913 -1.018220 2.385623 0.997910 3.394288 9.043203 0.527656 1.142843 -0.744274 0.001777 0.034855 0.012404 0.037039 0.002121 0.000262 0.006361 -0.031327 0.031116 -0.020993 0.004131 0.016862 1.947175 1.412549 -0.005378 0.032858 2.695448 0.006838 1.733527 0.000001 39 H 23.226094 12.190593 9.824001 0.112976 1.261267 0.93418953E+01 0.94267049E+02 1.846560 1.723111 -1.100885 2.342555 0.997622 3.522426 9.635822 0.509282 1.191853 -0.729838 0.004557 0.029815 0.023302 0.038114 0.011457 -0.000911 0.010302 -0.008968 -0.021681 -0.015541 -0.003017 0.018558 1.957432 1.685152 -0.060355 -0.326022 1.924141 0.588300 2.263002 -0.000000 40 H 25.003971 12.154822 8.305199 0.115435 1.284931 0.94939103E+01 0.95266002E+02 1.818158 1.701998 -0.965807 2.417534 0.998253 3.303086 8.731357 0.533469 1.144206 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0.10056147E+03 1.847177 1.739567 -1.005367 2.394331 0.998024 3.370492 8.971570 0.527171 1.145034 -0.744014 0.009966 -0.001248 0.033968 0.035422 -0.000966 0.005847 -0.001437 0.028790 0.031189 -0.019679 0.003921 0.015757 1.887382 1.778407 -0.032130 0.009588 1.437709 -0.001058 2.446030 -0.000001 44 H 7.633340 10.490554 5.822077 0.119410 1.219011 0.87678259E+01 0.86424513E+02 1.763182 1.639188 -0.989711 2.407466 0.998436 3.280211 8.651643 0.540710 1.149203 -0.742125 0.040116 -0.000877 0.012620 0.042063 -0.000321 0.010981 -0.000311 0.027565 0.015763 -0.016415 -0.003166 0.019581 1.863040 2.585334 -0.017683 0.003829 1.421867 -0.004704 1.581919 0.000000 45 H 4.816079 10.555773 2.949209 0.110501 1.359466 0.10131022E+02 0.10349082E+03 1.890832 1.758686 -1.086565 2.352007 0.997331 3.451026 9.253087 0.523725 1.144865 -0.743146 -0.013672 0.000211 -0.037620 0.040028 -0.000362 0.013044 -0.000141 0.025883 0.024195 -0.016979 -0.004562 0.021541 1.971396 1.779121 -0.002955 0.005712 1.428987 -0.017448 2.706079 0.000000 46 H 3.156026 10.553672 4.620696 0.108198 1.337612 0.99505001E+01 0.10105588E+03 1.864412 1.739359 -1.007822 2.388789 0.997908 3.398420 9.045981 0.528962 1.140157 -0.744906 -0.035623 0.001840 -0.012377 0.037757 -0.002100 0.006276 -0.000431 0.031162 0.031339 -0.020945 0.004182 0.016764 1.944997 2.691618 0.005372 0.006770 1.411422 -0.032803 1.731951 0.000001 47 H 18.853976 8.849441 9.824001 0.112154 1.262143 0.93481048E+01 0.94338165E+02 1.846935 1.723306 -1.101025 2.342302 0.997647 3.523269 9.636153 0.509460 1.191331 -0.729974 -0.004378 -0.030263 0.023338 0.038467 0.011288 0.000970 -0.010218 -0.009017 -0.021473 -0.015413 -0.002940 0.018353 1.957905 1.685284 -0.060431 0.326054 1.924724 -0.588833 2.263706 -0.000000 48 H 17.076093 8.885206 8.305199 0.115251 1.279782 0.94466330E+01 0.94650020E+02 1.810844 1.695794 -0.945281 2.425586 0.998376 3.299884 8.709356 0.535503 1.141565 -0.745073 -0.025438 -0.028198 0.004955 0.038298 0.011772 0.007332 -0.012659 -0.003529 -0.007062 -0.021220 0.005904 0.015316 1.875379 2.197546 0.496210 0.189438 1.878228 -0.063515 1.550364 -0.000001 49 H 18.677240 12.146403 6.509154 0.115497 1.263112 0.94082415E+01 0.94144915E+02 1.791810 1.689590 -0.994710 2.403317 0.997973 3.301713 8.701209 0.537938 1.137851 -0.745874 0.001056 0.028692 -0.024805 0.037943 0.010309 0.006150 -0.012790 -0.003541 -0.014569 -0.019949 0.004494 0.015455 1.836056 1.637299 -0.022367 0.267433 1.831919 -0.421782 2.038949 -0.000000 50 H 20.455123 12.110638 8.027957 0.116422 1.287657 0.98473788E+01 0.10062896E+03 1.883573 1.781144 -1.034798 2.385796 0.997415 3.457669 9.501058 0.496129 1.208117 -0.727778 0.025722 0.028547 -0.006382 0.038952 0.011627 0.002715 -0.012636 -0.008132 -0.000259 -0.018119 0.000542 0.017577 1.981005 2.352907 0.447370 0.149379 1.902471 0.015650 1.687638 -0.000000 51 H 15.117271 10.549469 7.461419 0.110497 1.307098 0.98288268E+01 0.99472244E+02 1.833894 1.728053 -0.975943 2.405821 0.998248 3.365958 8.931800 0.531205 1.139314 -0.745354 -0.010087 0.001291 0.034389 0.035861 -0.000917 -0.005908 0.001473 0.028775 0.031867 -0.019784 0.003895 0.015890 1.873445 1.765939 -0.031769 -0.009424 1.429282 0.001028 2.425113 -0.000000 52 H 13.406716 10.549466 5.822077 0.120614 1.217469 0.87560227E+01 0.86313916E+02 1.765430 1.641020 -1.007074 2.401358 0.998248 3.275379 8.650576 0.538741 1.153326 -0.741162 -0.039725 0.000559 0.012449 0.041634 -0.000402 -0.010943 0.000286 0.027524 0.015477 -0.016348 -0.003179 0.019528 1.865646 2.589600 -0.017692 -0.003850 1.423431 0.004711 1.583907 0.000000 53 H 16.223967 10.484237 2.949209 0.112280 1.357799 0.10118653E+02 0.10336433E+03 1.892162 1.759890 -1.100897 2.347178 0.997239 3.446169 9.249241 0.522370 1.147836 -0.742439 0.013701 -0.000244 -0.036929 0.039389 -0.000615 -0.013018 0.000092 0.025482 0.023399 -0.016659 -0.004697 0.021355 1.972822 1.780498 -0.002954 -0.005603 1.429879 0.017461 2.708090 0.000000 54 H 17.884026 10.486344 4.620696 0.108542 1.337064 0.99458821E+01 0.10100639E+03 1.864786 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6.985962 0.106031 1.997616 0.999713 29.963704 86.845283 0.619565 0.419215 -1.060274 -0.002215 0.030041 -0.008219 0.031223 0.000704 0.004528 0.020710 -0.054420 -0.031913 -0.024687 -0.016258 0.040945 13.909348 5.277103 -0.065568 0.187536 17.948047 -8.199893 18.502896 0.000000 174 C 10.488458 7.452373 3.166181 0.659181 25.146169 0.24534570E+03 0.50567920E+04 8.129228 5.633400 -0.134959 2.031617 0.999085 21.559154 60.237985 0.612654 0.485058 -1.012740 -0.001750 0.057319 -0.070569 0.090931 -0.000368 0.000780 0.013626 0.161685 -0.166929 -0.068024 -0.040644 0.108668 11.878956 4.733862 -0.021345 0.054331 16.075956 -6.490572 14.827049 0.000000 175 C 10.520054 21.040017 10.044991 -0.034736 44.030595 0.46064156E+03 0.11029803E+05 11.846526 7.849367 -0.515971 1.852214 0.993899 28.660324 84.204057 0.509993 0.501577 -1.011929 0.000432 0.000265 -0.000182 0.000539 0.000074 0.000340 -0.000181 0.000197 0.004120 -0.000849 -0.000594 0.001443 18.212786 15.277804 -0.000039 0.000663 15.277497 -0.001616 24.083057 0.000001 176 C 21.040035 10.520017 10.044991 -0.034735 44.030590 0.46064151E+03 0.11029801E+05 11.846525 7.849366 -0.515971 1.852214 0.993899 28.660321 84.204046 0.509993 0.501577 -1.011929 -0.000432 -0.000265 0.000182 0.000539 0.000074 0.000340 -0.000181 0.000197 0.004120 -0.000849 -0.000594 0.001443 18.212784 15.277802 -0.000039 0.000663 15.277495 -0.001615 24.083054 0.000001 177 O 22.900001 21.031612 16.519189 -0.557495 38.758638 0.54398866E+03 0.13089537E+05 9.187217 7.211302 0.206355 2.132801 0.996955 27.025274 70.609358 0.710073 0.358483 -1.141679 0.043950 0.001374 -0.000864 0.043980 0.000373 0.046402 -0.000935 -0.043544 -0.162598 -0.079571 0.030691 0.048880 12.106620 20.520209 -0.074870 -3.835382 6.813211 -0.003302 8.986442 -0.000000 178 O 24.522187 21.016887 18.109110 -0.618019 35.365395 0.49848136E+03 0.11732645E+05 8.514244 6.808394 0.537400 2.219178 0.998681 27.543698 71.119201 0.746255 0.348716 -1.149862 -0.031263 0.000570 -0.087470 0.092891 0.001803 0.016602 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0.998713 27.537299 71.081243 0.746802 0.348556 -1.150051 0.031472 -0.000058 -0.087987 0.093446 0.001966 -0.016777 -0.000581 -0.079036 0.010605 -0.046903 0.009071 0.037832 11.169370 9.343409 0.003584 4.026050 5.228977 0.013412 18.935725 -0.000000 182 O 19.788191 22.277184 18.917129 -1.079886 57.191378 0.12562627E+04 0.37270038E+05 11.701590 10.823317 -0.238268 1.854235 0.998246 37.855455 109.882680 0.590412 0.349681 -1.148606 -0.018086 0.020963 -0.075539 0.080453 -0.009045 0.045333 -0.044933 0.000187 0.056355 -0.055322 -0.018438 0.073760 14.358988 12.423748 2.524282 0.169854 12.250259 -0.137758 18.402958 -0.000001 183 O 21.031645 19.180092 16.519189 -0.559771 38.829790 0.54514389E+03 0.13124585E+05 9.199254 7.219460 0.208184 2.132923 0.996867 27.049435 70.697156 0.709581 0.358533 -1.141614 0.000885 -0.042247 -0.002255 0.042317 -0.000224 -0.000815 -0.045579 0.045604 -0.161953 -0.078972 0.029171 0.049801 12.125447 6.821748 0.074394 -0.003323 20.553174 3.845554 9.001420 -0.000000 184 O 21.016917 17.557911 18.109110 -0.618702 35.371722 0.49859703E+03 0.11735763E+05 8.514401 6.808423 0.536503 2.218953 0.998634 27.548419 71.126945 0.746397 0.348638 -1.149954 -0.000080 0.030807 -0.087000 0.092294 -0.002060 0.000667 -0.016438 0.078480 0.008416 -0.046197 0.008268 0.037929 11.182400 5.233239 -0.003577 -0.013306 9.353712 4.034648 18.960248 -0.000000 185 O 19.802914 19.788152 18.917129 -1.079513 57.176132 0.12558468E+04 0.37254026E+05 11.698637 10.820818 -0.227342 1.857337 0.998315 37.851762 109.860866 0.590547 0.349635 -1.148662 -0.021057 -0.018266 -0.075343 0.080334 0.008772 0.044751 0.045367 0.000033 0.057568 -0.055323 -0.018365 0.073688 14.354926 12.245650 -2.523808 0.136719 12.422459 0.170956 18.396669 -0.000000 186 O 21.048484 22.899964 16.519189 -0.558791 38.800550 0.54466156E+03 0.13109912E+05 9.194316 7.216077 0.208804 2.133334 0.996900 27.038873 70.658493 0.709784 0.358515 -1.141643 -0.001147 0.042848 -0.001448 0.042887 0.000135 0.000760 0.046016 0.045026 -0.161138 -0.079094 0.029710 0.049384 12.117833 6.818185 0.075733 0.002823 20.540215 -3.841380 8.995099 -0.000000 187 O 21.063217 24.522151 18.109110 -0.618105 35.382613 0.49873614E+03 0.11740251E+05 8.517702 6.810592 0.534564 2.218692 0.998712 27.547301 71.135564 0.746053 0.348763 -1.149812 -0.000354 -0.031008 -0.087769 0.093086 -0.001796 -0.000600 0.016769 0.078354 0.009203 -0.046423 0.008707 0.037716 11.187917 5.235082 -0.003476 0.013316 9.358390 -4.038667 18.970278 -0.000000 188 O 22.277223 22.291912 18.917129 -1.079571 57.130754 0.12545608E+04 0.37204145E+05 11.689313 10.812682 -0.235004 1.855071 0.998262 37.841230 109.791756 0.591017 0.349467 -1.148868 0.020805 0.018293 -0.075340 0.080272 0.008466 -0.045128 -0.045330 0.000116 0.054991 -0.055852 -0.017631 0.073483 14.342572 12.236582 -2.521091 -0.137417 12.412016 -0.170247 18.379118 -0.000000 189 O 8.660088 10.528422 3.570793 -0.557495 38.758636 0.54398862E+03 0.13089536E+05 9.187217 7.211302 0.206355 2.132801 0.996955 27.025273 70.609356 0.710073 0.358483 -1.141679 -0.043950 -0.001374 0.000864 0.043980 0.000373 0.046402 -0.000935 -0.043544 -0.162598 -0.079571 0.030691 0.048880 12.106620 20.520209 -0.074870 -3.835382 6.813211 -0.003302 8.986441 -0.000000 190 O 7.037902 10.543147 1.980872 -0.618019 35.365394 0.49848136E+03 0.11732645E+05 8.514244 6.808394 0.537400 2.219178 0.998681 27.543698 71.119201 0.746255 0.348716 -1.149862 0.031263 -0.000570 0.087470 0.092891 0.001803 0.016602 0.000172 -0.078900 0.008198 -0.046456 0.008322 0.038134 11.182045 9.353346 0.003650 -4.035091 5.233183 -0.013521 18.959607 -0.000000 191 O 9.268143 11.757154 1.172853 -1.079670 57.175011 0.12557883E+04 0.37251411E+05 11.697754 10.819900 -0.229156 1.856693 0.998323 37.852903 109.858591 0.590634 0.349592 -1.148711 -0.018220 0.020977 0.075606 0.080549 -0.008713 -0.045013 0.045378 0.000134 0.055280 -0.055651 -0.017925 0.073576 14.354064 12.421121 2.523244 -0.171278 12.245057 0.136604 18.396014 -0.000001 192 O 12.379960 10.511590 3.570793 -0.560275 38.844794 0.54544289E+03 0.13133376E+05 9.200104 7.220598 0.211314 2.133798 0.996925 27.058534 70.721574 0.709661 0.358450 -1.141699 0.042412 0.001608 0.002250 0.042502 0.000389 -0.046089 0.000494 -0.046762 -0.160817 -0.079291 0.029104 0.050187 12.125364 20.551630 -0.075451 3.844832 6.822313 0.003048 9.002149 -0.000000 193 O 14.002142 10.496859 1.980872 -0.617557 35.333821 0.49803437E+03 0.11718906E+05 8.506911 6.803783 0.538311 2.219585 0.998713 27.537298 71.081238 0.746802 0.348556 -1.150051 -0.031472 0.000058 0.087987 0.093446 0.001966 -0.016777 -0.000581 -0.079036 0.010605 -0.046903 0.009071 0.037832 11.169370 9.343409 0.003584 4.026050 5.228977 0.013412 18.935723 -0.000000 194 O 11.771898 9.282850 1.172853 -1.079886 57.191376 0.12562626E+04 0.37270036E+05 11.701589 10.823317 -0.238268 1.854235 0.998246 37.855455 109.882678 0.590412 0.349681 -1.148606 0.018086 -0.020963 0.075539 0.080453 -0.009045 0.045333 -0.044933 0.000187 0.056355 -0.055322 -0.018438 0.073760 14.358988 12.423747 2.524282 0.169854 12.250258 -0.137758 18.402957 -0.000001 195 O 10.528444 12.379942 3.570793 -0.559771 38.829788 0.54514386E+03 0.13124584E+05 9.199254 7.219460 0.208185 2.132923 0.996867 27.049434 70.697154 0.709581 0.358533 -1.141614 -0.000885 0.042247 0.002255 0.042317 -0.000224 -0.000815 -0.045579 0.045604 -0.161953 -0.078972 0.029171 0.049801 12.125447 6.821748 0.074394 -0.003323 20.553173 3.845553 9.001420 -0.000000 196 O 10.543172 14.002123 1.980872 -0.618702 35.371717 0.49859697E+03 0.11735761E+05 8.514400 6.808422 0.536503 2.218953 0.998634 27.548419 71.126942 0.746397 0.348638 -1.149954 0.000080 -0.030807 0.087000 0.092294 -0.002060 0.000667 -0.016438 0.078480 0.008416 -0.046197 0.008268 0.037929 11.182398 5.233238 -0.003577 -0.013306 9.353711 4.034647 18.960245 -0.000000 197 O 11.757175 11.771882 1.172853 -1.079513 57.176129 0.12558467E+04 0.37254023E+05 11.698636 10.820818 -0.227342 1.857337 0.998315 37.851762 109.860863 0.590547 0.349635 -1.148662 0.021057 0.018266 0.075343 0.080334 0.008772 0.044751 0.045367 0.000033 0.057568 -0.055323 -0.018365 0.073688 14.354925 12.245649 -2.523808 0.136719 12.422458 0.170956 18.396668 -0.000001 198 O 10.511605 8.660070 3.570793 -0.558791 38.800550 0.54466156E+03 0.13109912E+05 9.194316 7.216077 0.208804 2.133334 0.996900 27.038873 70.658493 0.709784 0.358515 -1.141643 0.001147 -0.042848 0.001448 0.042887 0.000135 0.000760 0.046016 0.045026 -0.161138 -0.079094 0.029710 0.049384 12.117833 6.818185 0.075733 0.002823 20.540215 -3.841380 8.995099 -0.000000 199 O 10.496872 7.037883 1.980872 -0.618105 35.382616 0.49873617E+03 0.11740252E+05 8.517702 6.810592 0.534563 2.218692 0.998712 27.547302 71.135567 0.746053 0.348763 -1.149812 0.000354 0.031008 0.087769 0.093086 -0.001796 -0.000600 0.016769 0.078354 0.009203 -0.046423 0.008707 0.037716 11.187917 5.235082 -0.003476 0.013316 9.358391 -4.038667 18.970280 -0.000000 200 O 9.282866 9.268122 1.172853 -1.079571 57.130753 0.12545608E+04 0.37204145E+05 11.689313 10.812683 -0.235004 1.855071 0.998262 37.841229 109.791755 0.591017 0.349467 -1.148868 -0.020805 -0.018293 0.075340 0.080272 0.008466 -0.045128 -0.045330 0.000116 0.054991 -0.055852 -0.017631 0.073483 14.342572 12.236582 -2.521091 -0.137417 12.412016 -0.170247 18.379119 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000009 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= 1637338 The rms potential error without charges in kcal/mol is= 2.48471 The rms potential error with partial charges in kcal/mol is= 0.45488 The RRMSE value at monopole order= 0.18307 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45973 The RRMSE value at monopole order with cloud penetration is= 0.18502 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26247 The RRMSE value at dipole order= 0.10564 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25458 The RRMSE value at dipole order with cloud penetration= 0.10246 ****************************************************** 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.