208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.687900 0.000000 0.000000 }, { 0.000000 23.698700 0.000000 }, { 0.000000 0.000000 10.456900 }] Ni 5.975981 5.035500 5.284185 0.853575 Ni 6.223410 6.787308 10.405243 0.843468 Ni 3.711919 18.663200 5.284185 0.853701 Ni 3.464490 16.911392 10.405243 0.843546 Ni 1.132031 6.813850 5.172715 0.853554 Ni 1.379460 5.062042 0.051657 0.843722 Ni 8.555869 16.884850 5.172715 0.853618 Ni 8.308440 18.636658 0.051657 0.843738 H 7.201985 8.413038 6.186302 0.069958 H 7.635034 6.609567 4.956571 0.376407 H 5.276999 8.965218 5.014084 0.143465 H 4.926297 8.932040 6.572162 0.148701 H 5.547292 3.192215 9.684135 0.067311 H 6.704027 4.924590 8.855949 0.363434 H 6.790249 3.230133 1.266331 0.147002 H 5.232435 2.990776 1.516250 0.140707 H 5.023176 2.308253 4.270598 0.096656 H 3.684308 0.542700 4.935657 0.123575 H 3.095284 2.448076 8.459632 0.131230 H 4.382806 4.192300 7.659679 0.097765 H 2.256312 23.156000 6.590984 0.116412 H 2.370629 0.492933 9.165473 0.117501 H 9.634617 21.134501 1.149213 0.092574 H 1.304960 22.890574 0.469515 0.124824 H 1.041449 21.475762 7.137880 0.124336 H 9.331385 19.800264 7.923193 0.103127 H 2.485915 15.285661 6.186302 0.070011 H 2.052866 17.089133 4.956571 0.376420 H 4.410901 14.733482 5.014084 0.143531 H 4.761603 14.766660 6.572162 0.148792 H 4.140608 20.506485 9.684135 0.067339 H 2.983873 18.774110 8.855949 0.363436 H 2.897651 20.468567 1.266331 0.147046 H 4.455465 20.707924 1.516250 0.140777 H 4.664724 21.390447 4.270598 0.096691 H 6.003592 23.156000 4.935657 0.123612 H 6.592616 21.250624 8.459632 0.131239 H 5.305094 19.506400 7.659679 0.097756 H 7.431588 0.542700 6.590984 0.116442 H 7.317271 23.205767 9.165473 0.117490 H 0.053283 2.564199 1.149213 0.092589 H 8.382940 0.808126 0.469515 0.124797 H 8.646451 2.222938 7.137880 0.124351 H 0.356515 3.898436 7.923193 0.103157 H 2.358035 3.436312 4.270598 0.069972 H 2.791084 5.239783 5.500329 0.376417 H 0.433049 2.884132 5.442816 0.143451 H 0.082347 2.917310 3.884738 0.148687 H 0.703342 8.657135 0.772765 0.067381 H 1.860077 6.924760 1.600951 0.363470 H 1.946299 8.619217 9.190569 0.147068 H 0.388485 8.858574 8.940649 0.140776 H 0.179226 9.541097 6.186302 0.096653 H 8.528258 11.306650 5.521243 0.123574 H 7.939234 9.401274 1.997268 0.131233 H 9.226756 7.657050 2.797221 0.097740 H 7.100262 12.392050 3.865916 0.116401 H 7.214579 11.356417 1.291427 0.117478 H 4.790667 14.413549 9.307687 0.092541 H 6.148910 12.657476 9.987385 0.124798 H 5.885399 14.072288 3.319020 0.124315 H 4.487435 15.747786 2.533707 0.103090 H 7.329865 20.262388 4.270598 0.070001 H 6.896816 18.458917 5.500329 0.376420 H 9.254851 20.814568 5.442816 0.143509 H 9.605553 20.781390 3.884738 0.148773 H 8.984558 15.041565 0.772765 0.067392 H 7.827823 16.773940 1.600951 0.363462 H 7.741601 15.079483 9.190569 0.147088 H 9.299415 14.840126 8.940649 0.140824 H 9.508674 14.157603 6.186302 0.096676 H 1.159642 12.392050 5.521243 0.123599 H 1.748666 14.297426 1.997268 0.131231 H 0.461144 16.041650 2.797221 0.097723 H 2.587638 11.306650 3.865916 0.116421 H 2.473321 12.342283 1.291427 0.117456 H 4.897233 9.285151 9.307687 0.092541 H 3.538990 11.041224 9.987385 0.124752 H 3.802501 9.626412 3.319020 0.124316 H 5.200465 7.950914 2.533707 0.103108 C 6.450494 6.870964 7.368977 0.567166 C 6.504456 7.703025 6.082151 0.120874 C 5.168495 8.368011 5.796260 -0.389989 C 4.017572 7.413664 5.516328 0.680028 C 4.286896 4.814391 10.124893 0.550230 C 5.610263 4.027120 10.231972 0.104215 C 5.898962 3.660501 1.224503 -0.391850 C 5.878618 4.823633 2.215817 0.685388 C 4.630816 2.333611 5.135384 0.081520 C 3.844159 1.265748 5.531700 -0.208466 C 3.288073 1.255794 6.805351 0.155897 C 3.489582 2.388592 7.596938 -0.184676 C 4.266551 3.424225 7.113829 0.097452 C 2.502385 0.096217 7.249769 -0.139760 C 2.107118 23.564328 8.502505 -0.133468 C 0.151131 21.221949 0.224823 0.094017 C 0.971696 22.274171 10.284361 -0.208523 C 1.299147 22.418022 8.941695 0.153241 C 0.808940 21.445902 8.058087 -0.192585 C -0.017438 20.440840 8.538059 0.102345 C 3.237406 16.827736 7.368977 0.567171 C 3.183444 15.995675 6.082151 0.120876 C 4.519405 15.330689 5.796260 -0.390003 C 5.670328 16.285036 5.516328 0.680053 C 5.401004 18.884309 10.124893 0.550213 C 4.077637 19.671580 10.231972 0.104221 C 3.788938 20.038199 1.224503 -0.391864 C 3.809282 18.875067 2.215817 0.685410 C 5.057084 21.365089 5.135384 0.081514 C 5.843741 22.432952 5.531700 -0.208426 C 6.399827 22.442906 6.805351 0.155953 C 6.198318 21.310108 7.596938 -0.184672 C 5.421349 20.274475 7.113829 0.097437 C 7.185515 23.602483 7.249769 -0.139809 C 7.580782 0.134372 8.502505 -0.133371 C 9.536769 2.476751 0.224823 0.094045 C 8.716204 1.424529 10.284361 -0.208498 C 8.388753 1.280678 8.941695 0.153202 C 8.878960 2.252798 8.058087 -0.192536 C 0.017438 3.257860 8.538059 0.102389 C 1.606544 4.978386 3.087923 0.567212 C 1.660506 4.146325 4.374749 0.120875 C 0.324545 3.481339 4.660640 -0.389994 C 8.861522 4.435686 4.940572 0.680006 C 9.130846 7.034959 0.332007 0.550213 C 0.766313 7.822230 0.224928 0.104201 C 1.055012 8.188849 9.232397 -0.391852 C 1.034668 7.025717 8.241083 0.685435 C 9.474766 9.515739 5.321516 0.081514 C 8.688109 10.583602 4.925200 -0.208451 C 8.132023 10.593556 3.651549 0.155920 C 8.333532 9.460758 2.859962 -0.184665 C 9.110501 8.425125 3.343071 0.097431 C 7.346335 11.753133 3.207131 -0.139796 C 6.951068 11.983722 1.954395 -0.133435 C 4.995081 14.326101 10.232077 0.093981 C 5.815646 13.273879 0.172539 -0.208530 C 6.143097 13.130028 1.515205 0.153221 C 5.652890 14.102148 2.398813 -0.192612 C 4.826512 15.107210 1.918841 0.102311 C 8.081356 18.720314 3.087923 0.567195 C 8.027394 19.552375 4.374749 0.120881 C 9.363355 20.217361 4.660640 -0.390001 C 0.826378 19.263014 4.940572 0.680041 C 0.557054 16.663741 0.332007 0.550208 C 8.921587 15.876470 0.224928 0.104212 C 8.632888 15.509851 9.232397 -0.391867 C 8.653232 16.672983 8.241083 0.685434 C 0.213134 14.182961 5.321516 0.081496 C 0.999791 13.115098 4.925200 -0.208434 C 1.555877 13.105144 3.651549 0.155964 C 1.354368 14.237942 2.859962 -0.184682 C 0.577399 15.273575 3.343071 0.097407 C 2.341565 11.945567 3.207131 -0.139873 C 2.736832 11.714978 1.954395 -0.133358 C 4.692819 9.372599 10.232077 0.093986 C 3.872254 10.424821 0.172539 -0.208532 C 3.544803 10.568672 1.515205 0.153161 C 4.035010 9.596552 2.398813 -0.192589 C 4.861388 8.591490 1.918841 0.102338 N 4.867395 3.401711 5.912227 -0.212054 N 9.326057 20.329693 9.833355 -0.197058 N 4.820505 20.296989 5.912227 -0.212094 N 0.361843 3.369007 9.833355 -0.197018 N 0.023445 8.447639 4.544673 -0.212081 N 4.482107 15.218357 0.623545 -0.197068 N -0.023445 15.251061 4.544673 -0.212136 N 5.205793 8.480343 0.623545 -0.197043 O 6.454079 5.604506 7.238371 -0.548225 O 6.399439 7.507037 8.444888 -0.529723 O 6.832488 6.897033 4.949146 -0.519406 O 4.245238 6.164980 5.481402 -0.568677 O 2.886704 7.919869 5.350482 -0.562477 O 4.375056 6.041036 9.928617 -0.520875 O 3.212701 4.158885 10.264179 -0.550927 O 6.705868 4.828136 9.758379 -0.492877 O 6.128178 5.993164 1.842819 -0.542740 O 5.624407 4.476684 3.395669 -0.580748 O 3.233821 18.094194 7.238371 -0.548185 O 3.288461 16.191663 8.444888 -0.529663 O 2.855412 16.801667 4.949146 -0.519380 O 5.442662 17.533720 5.481402 -0.568660 O 6.801196 15.778831 5.350482 -0.562400 O 5.312844 17.657664 9.928617 -0.520886 O 6.475199 19.539815 10.264179 -0.550907 O 2.982032 18.870564 9.758379 -0.492867 O 3.559722 17.705536 1.842819 -0.542698 O 4.063493 19.222016 3.395669 -0.580728 O 1.610129 6.244844 3.218529 -0.548137 O 1.555489 4.342313 2.012012 -0.529702 O 1.988538 4.952317 5.507754 -0.519412 O 9.089188 5.684370 4.975498 -0.568650 O 7.730654 3.929481 5.106418 -0.562496 O 9.219006 5.808314 0.528283 -0.520868 O 8.056651 7.690465 0.192721 -0.550831 O 1.861918 7.021214 0.698521 -0.492817 O 1.284228 5.856186 8.614081 -0.542705 O 0.780457 7.372666 7.061231 -0.580637 O 8.077771 17.453856 3.218529 -0.548128 O 8.132411 19.356387 2.012012 -0.529681 O 7.699362 18.746383 5.507754 -0.519405 O 0.598712 18.014330 4.975498 -0.568634 O 1.957246 19.769219 5.106418 -0.562433 O 0.468894 17.890386 0.528283 -0.520892 O 1.631249 16.008235 0.192721 -0.550831 O 7.825982 16.677486 0.698521 -0.492833 O 8.403672 17.842514 8.614081 -0.542700 O 8.907443 16.326034 7.061231 -0.580659 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 Ni 5.975981 5.035500 5.284185 0.853575 82.595295 0.16672162E+04 0.50917962E+05 15.172824 13.142018 0.781810 2.147048 0.992799 43.883122 112.767268 0.516254 0.388475 -1.166477 0.010957 0.020946 -0.029608 0.037887 -0.051878 0.009129 0.047494 0.028295 0.056840 -0.082423 0.021098 0.061325 17.033595 18.789839 1.134633 -0.379881 14.665452 0.784414 17.645496 1.790656 2 Ni 6.223410 6.787308 10.405243 0.843468 82.240572 0.17157442E+04 0.52710222E+05 15.061190 13.269502 0.868618 2.174435 0.992374 43.905255 112.688811 0.518055 0.384847 -1.170704 0.038471 -0.021096 -0.015697 0.046599 0.026857 0.009788 -0.047678 0.039539 0.083853 -0.070217 0.015895 0.054323 16.760274 18.593897 1.273733 -0.481625 14.619627 1.585681 17.067298 1.781594 3 Ni 3.711919 18.663200 5.284185 0.853701 82.597503 0.16672694E+04 0.50919410E+05 15.172351 13.141642 0.782026 2.147138 0.992797 43.881719 112.759244 0.516302 0.388441 -1.166517 -0.010944 -0.020931 -0.029600 0.037869 -0.051886 -0.009127 -0.047496 0.028302 0.056893 -0.082436 0.021103 0.061332 17.033017 18.789118 1.134697 0.379874 14.665065 -0.784302 17.644867 1.790984 4 Ni 3.464490 16.911392 10.405243 0.843546 82.242714 0.17157979E+04 0.52711828E+05 15.060879 13.269252 0.868744 2.174493 0.992373 43.904299 112.683116 0.518091 0.384820 -1.170734 -0.038464 0.021084 -0.015685 0.046584 0.026856 -0.009788 0.047705 0.039530 0.083959 -0.070242 0.015873 0.054369 16.759896 18.593501 1.273647 0.481619 14.619379 -1.585733 17.066810 1.781815 5 Ni 1.132031 6.813850 5.172715 0.853554 82.597230 0.16672807E+04 0.50920393E+05 15.172982 13.142220 0.781846 2.147049 0.992799 43.883875 112.769490 0.516254 0.388472 -1.166480 0.010955 -0.020940 0.029593 0.037871 0.051868 -0.009144 0.047508 0.028295 0.056930 -0.082438 0.021116 0.061323 17.033701 18.790057 -1.134727 0.379943 14.665743 0.784291 17.645304 1.790598 6 Ni 1.379460 5.062042 0.051657 0.843722 82.244606 0.17158277E+04 0.52712324E+05 15.060293 13.268708 0.869025 2.174603 0.992372 43.902940 112.674666 0.518147 0.384782 -1.170778 0.038487 0.021086 0.015692 0.046606 -0.026820 -0.009763 -0.047692 0.039493 0.083890 -0.070188 0.015841 0.054348 16.759281 18.592994 -1.273774 0.481539 14.618660 1.585527 17.066188 1.781831 7 Ni 8.555869 16.884850 5.172715 0.853618 82.598341 0.16673035E+04 0.50920954E+05 15.172728 13.141999 0.781952 2.147096 0.992798 43.883110 112.765136 0.516279 0.388454 -1.166501 -0.010942 0.020930 0.029588 0.037859 0.051888 0.009139 -0.047508 0.028299 0.056937 -0.082453 0.021116 0.061337 17.033404 18.789572 -1.134863 -0.379928 14.665578 -0.784219 17.645064 1.790769 8 Ni 8.308440 18.636658 0.051657 0.843738 82.245083 0.17158382E+04 0.52712578E+05 15.060174 13.268605 0.869065 2.174624 0.992372 43.902487 112.672391 0.518159 0.384774 -1.170787 -0.038476 -0.021080 0.015686 0.046591 -0.026835 0.009769 0.047708 0.039502 0.083961 -0.070219 0.015842 0.054376 16.759142 18.592770 -1.273648 -0.481569 14.618621 -1.585585 17.066034 1.781906 9 H 7.201985 8.413038 6.186302 0.069958 1.269144 0.10280746E+02 0.10762129E+03 1.941506 1.871777 -1.134497 2.314394 0.993892 4.001423 11.624352 0.457844 1.277952 -0.708112 0.032525 0.033162 0.002740 0.046531 -0.000952 0.002133 0.008561 0.003836 -0.005723 -0.010378 0.003094 0.007284 1.976635 2.272704 0.573297 -0.038269 2.022292 -0.070155 1.634908 0.001078 10 H 7.635034 6.609567 4.956571 0.376407 0.440962 0.26874871E+01 0.21127336E+02 1.153158 1.113163 -1.378776 2.349510 0.996381 2.824770 8.346551 0.450615 1.729030 -0.625152 0.014004 -0.001094 -0.004944 0.014891 0.002533 -0.000428 0.010550 0.000257 0.026079 -0.011174 -0.003410 0.014584 1.178066 1.454061 -0.201282 -0.097421 1.091619 0.022937 0.988516 -0.000116 11 H 5.276999 8.965218 5.014084 0.143465 1.055571 0.80761100E+01 0.80076490E+02 1.768451 1.700975 -1.039459 2.389843 0.996035 3.606632 10.401052 0.459810 1.343461 -0.695088 0.006832 0.008738 -0.021356 0.024064 -0.000597 -0.000423 -0.003737 0.000217 0.007673 -0.003840 -0.000972 0.004812 1.800997 1.531369 0.064971 -0.015406 1.749760 -0.506748 2.121863 -0.000370 12 H 4.926297 8.932040 6.572162 0.148701 1.070579 0.83070423E+01 0.81593348E+02 1.680030 1.644300 -0.985080 2.413234 0.998241 3.330885 9.059715 0.510918 1.220525 -0.723794 -0.006092 0.010967 0.023020 0.026216 -0.002324 -0.006133 0.008363 0.001428 0.003139 -0.009250 -0.002454 0.011704 1.681281 1.471565 -0.081406 -0.124463 1.580698 0.298292 1.991580 -0.000055 13 H 5.547292 3.192215 9.684135 0.067311 1.295246 0.10671055E+02 0.11263844E+03 1.961865 1.903772 -1.144916 2.310211 0.993522 4.006710 11.649515 0.455589 1.273661 -0.709426 0.001455 -0.041560 -0.020920 0.046551 0.005983 -0.006090 0.001734 -0.009842 -0.002524 -0.011137 0.002810 0.008327 1.984989 1.675769 -0.008695 0.094460 2.201673 0.526024 2.077525 0.001124 14 H 6.704027 4.924590 8.855949 0.363434 0.517658 0.33292736E+01 0.27435205E+02 1.253324 1.215038 -1.366258 2.339855 0.996595 2.918396 8.645370 0.446978 1.662882 -0.635348 0.008945 0.000486 -0.019185 0.021174 0.011566 -0.004037 0.003506 0.004997 -0.013773 -0.012889 -0.001289 0.014178 1.274435 1.089615 0.012388 -0.065900 1.093582 -0.156151 1.640109 0.000614 15 H 6.790249 3.230133 1.266331 0.147002 1.011237 0.78141760E+01 0.76549647E+02 1.692944 1.654224 -0.977834 2.416883 0.997668 3.498592 9.904101 0.476113 1.313217 -0.701738 0.023734 -0.002710 -0.001537 0.023938 -0.000938 0.005691 -0.002043 0.010303 0.000965 -0.006090 -0.002974 0.009065 1.703470 2.108875 -0.367437 -0.030853 1.521934 0.034169 1.479601 0.000022 16 H 5.232435 2.990776 1.516250 0.140707 1.162942 0.93717463E+01 0.94674327E+02 1.759873 1.735838 -1.089000 2.358084 0.997506 3.435658 9.413667 0.502881 1.205672 -0.727502 -0.021526 -0.013152 0.007435 0.026299 0.008461 -0.004323 -0.001839 -0.001640 -0.000256 -0.008951 -0.001376 0.010327 1.745684 1.799994 0.290050 -0.173515 1.739170 -0.155551 1.697890 0.000036 17 H 5.023176 2.308253 4.270598 0.096656 1.192955 0.86107435E+01 0.85476437E+02 1.804083 1.671991 -1.007066 2.386511 0.998134 3.537301 9.723183 0.506806 1.217471 -0.723083 0.019116 -0.002723 -0.043470 0.047565 0.004952 -0.006610 0.014825 -0.004063 0.030255 -0.018189 -0.001872 0.020062 1.862387 1.652320 0.063685 -0.459421 1.581949 -0.175619 2.352893 0.000404 18 H 3.684308 0.542700 4.935657 0.123575 1.105442 0.81146357E+01 0.78765037E+02 1.668269 1.592025 -0.990345 2.407643 0.998107 3.281636 8.701259 0.538741 1.171283 -0.735674 -0.007576 -0.027511 -0.024069 0.037331 0.010819 -0.006786 0.008737 -0.008511 0.028514 -0.020167 0.005584 0.014583 1.684667 1.405361 0.026699 0.017304 2.026042 0.321079 1.622598 0.000324 19 H 3.095284 2.448076 8.459632 0.131230 1.027964 0.77786502E+01 0.77139890E+02 1.780147 1.706740 -1.403040 2.219768 0.992660 3.866157 11.503638 0.439814 1.404306 -0.680901 -0.017464 0.003098 0.030834 0.035571 0.003039 -0.008836 -0.003673 -0.009550 0.009465 -0.011670 0.000457 0.011213 1.795946 1.663147 0.073979 -0.341961 1.638818 0.103450 2.085872 0.000367 20 H 4.382806 4.192300 7.659679 0.097765 1.002120 0.72553875E+01 0.70668188E+02 1.748380 1.644757 -1.268777 2.272285 0.993879 3.873246 11.400050 0.449747 1.398216 -0.682035 -0.000492 0.041605 0.027017 0.049609 -0.000261 -0.004022 0.009707 -0.012435 -0.003670 -0.010114 -0.003518 0.013632 1.797224 1.468291 0.196700 0.113941 2.038591 0.447068 1.884792 0.000230 21 H 2.256312 23.156000 6.590984 0.116412 1.079053 0.83621181E+01 0.83128906E+02 1.751976 1.701214 -0.991148 2.411383 0.997560 3.541273 10.024430 0.474720 1.297875 -0.705397 -0.011208 -0.026752 -0.021756 0.036257 0.007948 0.000561 0.002637 -0.007977 0.017800 -0.011906 0.003418 0.008488 1.761005 1.549570 0.253092 0.002310 2.030988 0.241053 1.702456 0.000042 22 H 2.370629 0.492933 9.165473 0.117501 1.124274 0.88644462E+01 0.89300089E+02 1.795006 1.748172 -0.995583 2.411502 0.997041 3.546955 10.064184 0.470281 1.292850 -0.707007 0.012874 0.026438 0.023406 0.037584 0.008933 0.002779 0.004226 -0.008143 0.018687 -0.012932 0.001402 0.011530 1.799719 1.564229 0.240163 0.023598 2.081005 0.220848 1.753923 0.000048 23 H 9.634617 21.134501 1.149213 0.092574 1.188023 0.84935717E+01 0.84160235E+02 1.807581 1.666514 -1.049923 2.364275 0.997552 3.575970 9.872270 0.504116 1.226193 -0.720634 -0.006418 -0.006264 0.044098 0.045001 0.005949 0.003155 0.006304 -0.009404 0.035921 -0.013570 -0.001968 0.015538 1.870722 1.506439 0.101542 -0.292790 1.554284 -0.280770 2.551443 0.000464 24 H 1.304960 22.890574 0.469515 0.124824 1.112938 0.83193698E+01 0.81183385E+02 1.672579 1.611230 -0.991702 2.408650 0.998324 3.265733 8.656543 0.536381 1.170189 -0.736513 0.014099 0.022414 0.024017 0.035749 0.014296 -0.001202 0.005300 -0.004804 0.034906 -0.020900 0.006760 0.014140 1.671213 1.451752 0.139541 0.142763 1.834805 0.273133 1.727083 0.000367 25 H 1.041449 21.475762 7.137880 0.124336 0.984418 0.73459065E+01 0.71340154E+02 1.688185 1.626204 -1.266136 2.279415 0.994599 3.691986 10.638816 0.467177 1.350007 -0.692209 0.013931 -0.000484 -0.032005 0.034909 0.008496 -0.002671 -0.001145 -0.008191 0.018544 -0.012670 0.003954 0.008716 1.694358 1.473346 0.105908 -0.170613 1.525430 0.047159 2.084296 0.000386 26 H 9.331385 19.800264 7.923193 0.103127 0.984507 0.70903999E+01 0.68520652E+02 1.715191 1.616575 -1.171433 2.317410 0.995040 3.779892 11.005647 0.458567 1.382140 -0.685452 -0.013159 -0.033975 -0.032909 0.049097 0.002596 -0.001827 0.009235 0.003485 0.037517 -0.012702 -0.003380 0.016082 1.754319 1.541797 0.304283 0.219150 1.907279 0.381627 1.813879 0.000389 27 H 2.485915 15.285661 6.186302 0.070011 1.269044 0.10279714E+02 0.10760779E+03 1.941402 1.871681 -1.134470 2.314423 0.993893 4.001207 11.623578 0.457857 1.277950 -0.708113 -0.032526 -0.033166 0.002740 0.046534 -0.000955 -0.002134 -0.008565 0.003834 -0.005715 -0.010381 0.003093 0.007288 1.976526 2.272563 0.573250 0.038264 2.022185 0.070147 1.634828 0.001120 28 H 2.052866 17.089133 4.956571 0.376420 0.440961 0.26874812E+01 0.21127282E+02 1.153154 1.113160 -1.378780 2.349510 0.996381 2.824763 8.346533 0.450616 1.729024 -0.625153 -0.014005 0.001090 -0.004945 0.014892 0.002532 0.000427 -0.010550 0.000258 0.026081 -0.011174 -0.003411 0.014584 1.178061 1.454054 -0.201278 0.097420 1.091615 -0.022936 0.988514 -0.000088 29 H 4.410901 14.733482 5.014084 0.143531 1.055374 0.80742385E+01 0.80053393E+02 1.768245 1.700791 -1.039364 2.389926 0.996036 3.606208 10.399575 0.459829 1.343481 -0.695085 -0.006833 -0.008746 -0.021356 0.024068 -0.000598 0.000424 0.003735 0.000210 0.007665 -0.003837 -0.000972 0.004809 1.800780 1.531207 0.064957 0.015398 1.749562 0.506649 2.121571 -0.000321 30 H 4.761603 14.766660 6.572162 0.148792 1.070306 0.83042897E+01 0.81559207E+02 1.679710 1.644001 -0.984777 2.413409 0.998242 3.330363 9.057775 0.510979 1.220486 -0.723803 0.006090 -0.010976 0.023016 0.026216 -0.002325 0.006130 -0.008364 0.001419 0.003126 -0.009249 -0.002454 0.011703 1.680957 1.471307 -0.081382 0.124426 1.580411 -0.298199 1.991155 0.000010 31 H 4.140608 20.506485 9.684135 0.067339 1.295079 0.10669296E+02 0.11261531E+03 1.961713 1.903631 -1.144846 2.310271 0.993523 4.006373 11.648323 0.455600 1.273681 -0.709423 -0.001455 0.041567 -0.020923 0.046559 0.005985 0.006090 -0.001734 -0.009845 -0.002527 -0.011138 0.002808 0.008330 1.984832 1.675649 -0.008693 -0.094449 2.201496 -0.525960 2.077351 0.001163 32 H 2.983873 18.774110 8.855949 0.363436 0.517635 0.33290931E+01 0.27433407E+02 1.253302 1.215018 -1.366215 2.339887 0.996595 2.918334 8.645199 0.446973 1.662917 -0.635343 -0.008948 -0.000483 -0.019187 0.021177 0.011566 0.004037 -0.003505 0.004997 -0.013769 -0.012888 -0.001290 0.014177 1.274412 1.089597 0.012387 0.065897 1.093564 0.156144 1.640073 0.000643 33 H 2.897651 20.468567 1.266331 0.147046 1.011163 0.78134458E+01 0.76540695E+02 1.692857 1.654144 -0.977827 2.416903 0.997668 3.498412 9.903470 0.476125 1.313213 -0.701739 -0.023733 0.002714 -0.001543 0.023937 -0.000935 -0.005689 0.002044 0.010295 0.000962 -0.006088 -0.002972 0.009060 1.703380 2.108738 -0.367410 0.030848 1.521870 -0.034166 1.479534 0.000082 34 H 4.455465 20.707924 1.516250 0.140777 1.162640 0.93685731E+01 0.94633999E+02 1.759550 1.735531 -1.088696 2.358259 0.997508 3.435129 9.411722 0.502933 1.205653 -0.727507 0.021525 0.013160 0.007430 0.026301 0.008462 0.004322 0.001837 -0.001652 -0.000267 -0.008953 -0.001375 0.010328 1.745364 1.799662 0.289966 0.173464 1.738852 0.155505 1.697577 0.000103 35 H 4.664724 21.390447 4.270598 0.096691 1.192891 0.86101680E+01 0.85468872E+02 1.803975 1.671901 -1.006927 2.386575 0.998134 3.537167 9.722552 0.506838 1.217420 -0.723094 -0.019116 0.002732 -0.043468 0.047564 0.004952 0.006610 -0.014826 -0.004068 0.030259 -0.018189 -0.001874 0.020064 1.862269 1.652223 0.063674 0.459371 1.581862 0.175597 2.352722 0.000447 36 H 6.003592 23.156000 4.935657 0.123612 1.105304 0.81133655E+01 0.78749860E+02 1.668159 1.591924 -0.990317 2.407689 0.998108 3.281378 8.700502 0.538744 1.171319 -0.735667 0.007576 0.027525 -0.024069 0.037340 0.010823 0.006783 -0.008740 -0.008511 0.028513 -0.020171 0.005585 0.014586 1.684555 1.405278 0.026697 -0.017305 2.025896 -0.321051 1.622492 0.000325 37 H 6.592616 21.250624 8.459632 0.131239 1.027926 0.77782880E+01 0.77135372E+02 1.780104 1.706702 -1.403024 2.219784 0.992661 3.866045 11.503222 0.439819 1.404308 -0.680901 0.017466 -0.003094 0.030835 0.035573 0.003038 0.008836 0.003672 -0.009548 0.009467 -0.011670 0.000458 0.011212 1.795901 1.663109 0.073976 0.341951 1.638778 -0.103443 2.085817 0.000397 38 H 5.305094 19.506400 7.659679 0.097756 1.002164 0.72557820E+01 0.70672931E+02 1.748422 1.644794 -1.268771 2.272276 0.993879 3.873351 11.400400 0.449746 1.398202 -0.682037 0.000494 -0.041601 0.027020 0.049608 -0.000261 0.004023 -0.009707 -0.012435 -0.003668 -0.010115 -0.003517 0.013632 1.797267 1.468321 0.196706 -0.113943 2.038643 -0.447085 1.884837 0.000278 39 H 7.431588 0.542700 6.590984 0.116442 1.078972 0.83613522E+01 0.83119701E+02 1.751921 1.701163 -0.991177 2.411393 0.997560 3.541121 10.024027 0.474714 1.297915 -0.705388 0.011206 0.026761 -0.021756 0.036264 0.007949 -0.000561 -0.002637 -0.007978 0.017808 -0.011909 0.003419 0.008490 1.760948 1.549524 0.253079 -0.002312 2.030916 -0.241044 1.702404 0.000024 40 H 7.317271 23.205767 9.165473 0.117490 1.124298 0.88646419E+01 0.89302211E+02 1.795001 1.748167 -0.995504 2.411528 0.997042 3.546966 10.064098 0.470294 1.292814 -0.707015 -0.012874 -0.026433 0.023409 0.037582 0.008930 -0.002780 -0.004228 -0.008143 0.018678 -0.012928 0.001399 0.011529 1.799713 1.564220 0.240162 -0.023602 2.081000 -0.220855 1.753920 0.000068 41 H 0.053283 2.564199 1.149213 0.092589 1.187965 0.84930851E+01 0.84154594E+02 1.807562 1.666497 -1.049931 2.364289 0.997552 3.575889 9.872146 0.504102 1.226239 -0.720624 0.006413 0.006270 0.044103 0.045006 0.005947 -0.003157 -0.006302 -0.009400 0.035926 -0.013569 -0.001969 0.015538 1.870703 1.506424 0.101540 0.292787 1.554265 0.280768 2.551419 0.000414 42 H 8.382940 0.808126 0.469515 0.124797 1.113039 0.83203338E+01 0.81195178E+02 1.672683 1.611326 -0.991759 2.408610 0.998323 3.265899 8.657122 0.536364 1.170192 -0.736512 -0.014102 -0.022404 0.024021 0.035747 0.014294 0.001203 -0.005297 -0.004805 0.034910 -0.020898 0.006760 0.014138 1.671318 1.451833 0.139555 -0.142778 1.834926 -0.273162 1.727195 0.000361 43 H 8.646451 2.222938 7.137880 0.124351 0.984379 0.73455359E+01 0.71335830E+02 1.688159 1.626178 -1.266156 2.279417 0.994599 3.691912 10.638634 0.467173 1.350032 -0.692204 -0.013932 0.000492 -0.032009 0.034913 0.008497 0.002670 0.001146 -0.008189 0.018538 -0.012668 0.003952 0.008716 1.694333 1.473322 0.105903 0.170608 1.525402 -0.047161 2.084274 0.000360 44 H 0.356515 3.898436 7.923193 0.103157 0.984438 0.70897804E+01 0.68513228E+02 1.715120 1.616511 -1.171421 2.317434 0.995041 3.779712 11.005038 0.458573 1.382153 -0.685450 0.013156 0.033978 -0.032913 0.049101 0.002594 0.001826 -0.009236 0.003488 0.037515 -0.012702 -0.003380 0.016082 1.754243 1.541735 0.304261 -0.219137 1.907190 -0.381603 1.813805 0.000337 45 H 2.358035 3.436312 4.270598 0.069972 1.269095 0.10280254E+02 0.10761486E+03 1.941456 1.871732 -1.134447 2.314422 0.993892 4.001339 11.624037 0.457850 1.277952 -0.708112 0.032528 -0.033160 -0.002738 0.046532 0.000952 -0.002133 0.008561 0.003836 -0.005720 -0.010377 0.003093 0.007283 1.976582 2.272643 -0.573270 0.038264 2.022234 -0.070151 1.634869 0.001095 46 H 2.791084 5.239783 5.500329 0.376417 0.440969 0.26875473E+01 0.21127925E+02 1.153167 1.113171 -1.378831 2.349482 0.996380 2.824801 8.346660 0.450616 1.729017 -0.625154 0.014002 0.001093 0.004942 0.014889 -0.002534 0.000428 0.010550 0.000256 0.026084 -0.011175 -0.003411 0.014585 1.178075 1.454072 0.201283 0.097422 1.091628 0.022938 0.988524 -0.000114 47 H 0.433049 2.884132 5.442816 0.143451 1.055667 0.80770460E+01 0.80088133E+02 1.768554 1.701069 -1.039529 2.389793 0.996033 3.606855 10.401866 0.459799 1.343454 -0.695089 0.006830 -0.008736 0.021353 0.024061 0.000598 0.000422 -0.003737 0.000218 0.007673 -0.003840 -0.000971 0.004811 1.801105 1.531453 -0.064978 0.015410 1.749863 -0.506793 2.121999 -0.000337 48 H 0.082347 2.917310 3.884738 0.148687 1.070651 0.83077751E+01 0.81602513E+02 1.680117 1.644382 -0.985121 2.413206 0.998240 3.331038 9.060301 0.510900 1.220539 -0.723790 -0.006097 -0.010964 -0.023018 0.026215 0.002324 0.006135 0.008362 0.001431 0.003142 -0.009250 -0.002455 0.011704 1.681369 1.471637 0.081411 0.124472 1.580776 0.298314 1.991693 -0.000010 49 H 0.703342 8.657135 0.772765 0.067381 1.295042 0.10668953E+02 0.11261109E+03 1.961692 1.903613 -1.144931 2.310245 0.993522 4.006321 11.648246 0.455596 1.273699 -0.709419 0.001452 0.041570 0.020922 0.046560 -0.005987 0.006090 0.001734 -0.009847 -0.002531 -0.011140 0.002808 0.008333 1.984810 1.675634 0.008694 -0.094448 2.201468 0.525948 2.077327 0.001103 50 H 1.860077 6.924760 1.600951 0.363470 0.517613 0.33289190E+01 0.27431600E+02 1.253261 1.214981 -1.366093 2.339953 0.996596 2.918233 8.644828 0.446983 1.662903 -0.635345 0.008951 -0.000476 0.019185 0.021176 -0.011565 0.004037 0.003506 0.004995 -0.013774 -0.012889 -0.001289 0.014177 1.274369 1.089566 -0.012386 0.065893 1.093532 -0.156135 1.640009 0.000609 51 H 1.946299 8.619217 9.190569 0.147068 1.011059 0.78124277E+01 0.76528325E+02 1.692757 1.654050 -0.977747 2.416961 0.997669 3.498194 9.902739 0.476132 1.313235 -0.701735 0.023737 0.002719 0.001538 0.023942 0.000938 -0.005692 -0.002046 0.010298 0.000965 -0.006090 -0.002974 0.009064 1.703278 2.108605 0.367375 0.030844 1.521781 0.034162 1.479449 -0.000003 52 H 0.388485 8.858574 8.940649 0.140776 1.162661 0.93688643E+01 0.94638270E+02 1.759627 1.735604 -1.088795 2.358230 0.997507 3.435152 9.412044 0.502899 1.205718 -0.727493 -0.021526 0.013162 -0.007433 0.026304 -0.008461 0.004324 -0.001838 -0.001645 -0.000261 -0.008952 -0.001376 0.010328 1.745439 1.799735 -0.289986 0.173476 1.738931 -0.155518 1.697652 -0.000021 53 H 0.179226 9.541097 6.186302 0.096653 1.192926 0.86104751E+01 0.85472871E+02 1.804035 1.671951 -1.006947 2.386563 0.998134 3.537234 9.722860 0.506820 1.217450 -0.723088 0.019115 0.002727 0.043468 0.047564 -0.004952 0.006611 0.014823 -0.004065 0.030256 -0.018188 -0.001872 0.020060 1.862334 1.652277 -0.063679 0.459398 1.581909 -0.175608 2.352816 0.000369 54 H 8.528258 11.306650 5.521243 0.123574 1.105432 0.81145242E+01 0.78763631E+02 1.668255 1.592012 -0.990346 2.407645 0.998108 3.281607 8.701145 0.538744 1.171280 -0.735675 -0.007577 0.027512 0.024068 0.037331 -0.010819 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0.85469773E+02 1.803973 1.671899 -1.006881 2.386590 0.998135 3.537177 9.722522 0.506843 1.217407 -0.723097 -0.019116 -0.002733 0.043466 0.047562 -0.004953 -0.006611 -0.014824 -0.004071 0.030259 -0.018189 -0.001873 0.020062 1.862266 1.652221 -0.063674 -0.459368 1.581861 0.175595 2.352716 0.000420 72 H 1.159642 12.392050 5.521243 0.123599 1.105331 0.81136035E+01 0.78752701E+02 1.668183 1.591945 -0.990356 2.407667 0.998108 3.281420 8.700626 0.538742 1.171315 -0.735668 0.007577 -0.027525 0.024066 0.037339 -0.010824 -0.006783 -0.008740 -0.008511 0.028509 -0.020170 0.005586 0.014584 1.684580 1.405295 -0.026698 0.017305 2.025929 -0.321059 1.622515 0.000288 73 H 1.748666 14.297426 1.997268 0.131231 1.027894 0.77779741E+01 0.77131476E+02 1.780073 1.706673 -1.402995 2.219804 0.992661 3.865957 11.502899 0.439820 1.404318 -0.680900 0.017470 0.003093 -0.030835 0.035575 -0.003037 -0.008838 0.003672 -0.009547 0.009469 -0.011671 0.000458 0.011212 1.795868 1.663082 -0.073975 -0.341942 1.638750 -0.103438 2.085773 0.000383 74 H 0.461144 16.041650 2.797221 0.097723 1.002234 0.72564000E+01 0.70680365E+02 1.748493 1.644855 -1.268765 2.272263 0.993878 3.873517 11.400955 0.449742 1.398188 -0.682040 0.000497 0.041598 -0.027018 0.049604 0.000260 -0.004025 -0.009707 -0.012434 -0.003666 -0.010116 -0.003516 0.013632 1.797343 1.468375 -0.196720 0.113950 2.038737 -0.447115 1.884917 0.000274 75 H 2.587638 11.306650 3.865916 0.116421 1.078997 0.83615984E+01 0.83122672E+02 1.751942 1.701183 -0.991218 2.411367 0.997560 3.541174 10.024174 0.474714 1.297908 -0.705390 0.011209 -0.026761 0.021752 0.036262 -0.007951 0.000559 -0.002637 -0.007979 0.017809 -0.011911 0.003421 0.008490 1.760970 1.549544 -0.253084 0.002308 2.030943 -0.241043 1.702423 -0.000007 76 H 2.473321 12.342283 1.291427 0.117456 1.124345 0.88651055E+01 0.89308017E+02 1.795053 1.748215 -0.995540 2.411506 0.997041 3.547047 10.064380 0.470286 1.292818 -0.707015 -0.012869 0.026434 -0.023409 0.037582 -0.008930 0.002779 -0.004228 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0.82524127E+04 7.336967 6.415108 -0.219265 1.964742 0.998754 25.862172 73.401207 0.643113 0.422025 -1.058177 -0.036011 -0.015919 -0.130538 0.136346 -0.029720 -0.005706 0.064045 0.024990 0.002515 -0.074522 0.005495 0.069027 7.939464 8.393525 -0.202154 -0.103958 6.693444 -0.905622 8.731423 0.005664 83 C 5.168495 8.368011 5.796260 -0.389989 30.535487 0.50681995E+03 0.12390882E+05 8.464626 7.417400 -0.219020 1.906226 0.998483 31.738553 93.286902 0.615427 0.407081 -1.069407 0.051966 -0.043781 0.002352 0.067992 -0.027828 -0.014564 0.011988 0.023646 0.019459 -0.033591 -0.004542 0.038133 9.079073 11.688700 0.357575 1.324434 7.691040 -0.613885 7.857479 0.003546 84 C 4.017572 7.413664 5.516328 0.680028 19.219534 0.22823480E+03 0.46317307E+04 6.743962 5.467532 0.156785 2.139305 0.999773 21.040001 58.824124 0.614487 0.491170 -1.006988 -0.021508 -0.027337 -0.005171 0.035166 0.010203 -0.031320 -0.008984 0.009262 0.292053 -0.060644 -0.044089 0.104732 7.415238 10.873440 0.036700 1.306455 7.281156 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37.737200 0.56466378E+03 0.13749743E+05 8.941424 7.378177 0.331991 2.150938 0.997191 27.924566 74.015512 0.695764 0.361526 -1.136335 -0.009281 0.049853 -0.000944 0.050719 -0.038622 -0.007575 -0.010268 0.070330 0.119871 -0.073578 0.031480 0.042098 9.990857 16.732032 -1.823728 -0.893622 6.855022 -0.612505 6.385518 0.040048 206 O 7.825982 16.677486 0.698521 -0.492833 29.904866 0.55441640E+03 0.13543278E+05 7.828238 7.412103 -0.345978 1.955231 0.997254 27.268057 74.249775 0.674746 0.371602 -1.119825 0.077313 -0.055830 -0.051130 0.108206 -0.099926 -0.072237 0.043583 0.012413 0.087132 -0.117418 -0.027511 0.144928 8.132512 8.716899 -1.228051 -1.836235 6.609810 0.865597 9.070827 0.033285 207 O 8.403672 17.842514 8.614081 -0.542700 33.752513 0.56654975E+03 0.13756650E+05 8.193947 7.357414 0.460477 2.213050 0.996771 27.049310 70.741978 0.704025 0.358297 -1.143068 -0.009302 -0.011067 -0.007600 0.016333 0.003498 0.003800 0.042100 0.019463 -0.121936 -0.064336 0.026832 0.037503 8.565323 5.742914 -0.880590 -0.514184 10.464053 2.765444 9.489003 0.037802 208 O 8.907443 16.326034 7.061231 -0.580659 44.395475 0.58593561E+03 0.14341646E+05 9.878989 7.429134 0.517429 2.213113 0.998383 27.692105 72.615811 0.708434 0.353230 -1.147618 -0.008480 0.031119 0.009381 0.033591 0.009321 -0.001848 0.029857 0.088368 0.083834 -0.068402 0.030954 0.037448 11.809623 6.567702 -0.569234 -1.482533 6.622708 2.350436 22.238458 0.039095 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 16.001237 The total net atomic charge of the unit cell is 0.000001 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= 8810 The rms potential error without charges in kcal/mol is= 3.54094 The rms potential error with partial charges in kcal/mol is= 0.48268 The RRMSE value at monopole order= 0.13632 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48894 The RRMSE value at monopole order with cloud penetration is= 0.13808 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19078 The RRMSE value at dipole order= 0.05388 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.19249 The RRMSE value at dipole order with cloud penetration= 0.05436 ****************************************************** 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.