80 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.693000 0.000000 0.000000 }, { -1.333038 11.015635 0.000000 }, { 0.000000 0.000000 19.849000 }] Cu 0.066583 10.308431 16.660258 0.769516 Cu 2.626860 6.215021 6.735758 0.769422 Cu 3.293379 0.707204 3.188742 0.768967 Cu 0.733102 4.800614 13.113242 0.769919 H -0.072028 9.883228 11.643423 0.100216 H 0.647476 10.922002 13.624354 0.122878 H 1.544930 9.059258 18.840671 0.118787 H 0.983887 1.463978 18.773184 0.105551 H 2.765471 6.640225 1.718923 0.100166 H 2.045967 5.601450 3.699854 0.122943 H 1.148513 7.464194 8.916171 0.118424 H 3.042594 4.043840 8.848684 0.105282 H 3.431990 1.132407 8.205577 0.100236 H 2.712486 0.093633 6.224646 0.122924 H 1.815032 1.956377 1.008329 0.118814 H 2.376075 9.551657 1.075816 0.105552 H 0.594491 4.375410 18.130077 0.100139 H 1.313995 5.414185 16.149146 0.122887 H 2.211449 3.551441 10.932829 0.118403 H 0.317368 6.971795 11.000316 0.105279 C -0.838774 8.404930 14.864916 0.046082 C 3.425392 7.799070 13.703750 0.093014 C -0.292287 9.473446 12.508840 0.074859 C 0.131215 10.123369 13.648172 0.069995 C 3.645324 7.843132 16.274195 0.566765 C 2.700407 6.499225 13.578701 0.590411 C 1.312354 9.903056 19.225741 0.071208 C 1.553985 0.848204 19.197953 0.049860 C 3.532217 8.118523 4.940416 0.046061 C -0.731949 8.724383 3.779250 0.093101 C 2.985730 7.050006 2.584340 0.074836 C 2.562228 6.400084 3.723672 0.070109 C -0.951881 8.680320 6.349695 0.566725 C -0.006964 10.024228 3.654201 0.590436 C 1.381089 6.620397 9.301241 0.071115 C 2.472496 4.659614 9.273453 0.049683 C 4.198736 2.610705 4.984084 0.046006 C -0.065430 3.216565 6.145250 0.093106 C 3.652249 1.542189 7.340160 0.074894 C 3.228747 0.892266 6.200828 0.070076 C -0.285362 3.172503 3.574805 0.566803 C 0.659555 4.516410 6.270299 0.590465 C 2.047608 1.112579 0.623259 0.071224 C 1.805977 10.167431 0.651047 0.049789 C -0.172255 2.897112 14.908584 0.046139 C 4.091911 2.291252 16.069750 0.092998 C 0.374232 3.965629 17.264660 0.074789 C 0.797734 4.615551 16.125328 0.070018 C 4.311843 2.335315 13.499305 0.566687 C 3.366926 0.991407 16.194799 0.590403 C 1.978873 4.395238 10.547759 0.071108 C 0.887466 6.356021 10.575547 0.049757 N -0.161361 9.554962 14.835143 -0.189585 N -0.982285 8.349851 12.532659 -0.261036 N 0.554023 10.740244 18.590573 -0.152311 N 2.854804 6.968491 4.910643 -0.189198 N -1.017272 8.173601 2.608159 -0.261120 N 2.139420 5.783208 8.666073 -0.152838 N 3.521323 1.460673 5.013857 -0.189266 N -0.350753 2.665784 7.316341 -0.260885 N 2.805939 0.275391 1.258427 -0.152296 N 0.505158 4.047144 14.938357 -0.189515 N -0.315766 2.842034 17.240841 -0.261281 N 1.220542 5.232427 11.182927 -0.152843 O -0.544366 8.531609 17.171370 -0.545956 O 3.115448 6.753686 16.407183 -0.517575 O 1.456522 6.539982 13.701765 -0.520072 O 3.334183 5.489091 13.269056 -0.592198 O 3.237809 7.991843 7.246870 -0.545792 O -0.422005 9.769767 6.482683 -0.517759 O 1.236921 9.983470 3.777265 -0.519887 O 0.692298 0.018727 3.344556 -0.592056 O 3.904328 2.484026 2.677630 -0.546049 O 0.244514 4.261949 3.441817 -0.517876 O 1.903440 4.475653 6.147235 -0.519969 O 0.025779 5.526544 6.579943 -0.592022 O 0.122153 3.023792 12.602130 -0.545725 O 3.781967 1.245868 13.366317 -0.517514 O 2.123041 1.032165 16.071735 -0.519959 O 4.000702 -0.018727 16.504443 -0.592247 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 Cu 0.066583 10.308431 16.660258 0.769516 62.851923 0.11122342E+04 0.30824134E+05 13.521255 11.401137 1.284543 2.323426 0.995230 41.959809 104.085533 0.504290 0.438259 -1.127249 -0.062311 0.028181 0.004253 0.068519 0.045303 -0.003396 -0.058857 -0.058397 -0.169515 -0.084373 -0.016433 0.100805 15.635237 15.034617 4.690347 3.092531 15.139844 3.831855 16.731252 0.734099 2 Cu 2.626860 6.215021 6.735758 0.769422 62.853654 0.11122821E+04 0.30826014E+05 13.522017 11.401802 1.284322 2.323341 0.995228 41.959591 104.088389 0.504243 0.438292 -1.127220 0.062281 -0.028241 0.004496 0.068532 0.045369 0.003559 0.058737 -0.058462 -0.169316 -0.084187 -0.016633 0.100821 15.636062 15.035108 4.690317 -3.092912 15.139871 -3.832025 16.733206 0.734944 3 Cu 3.293379 0.707204 3.188742 0.768967 62.884750 0.11129591E+04 0.30849907E+05 13.526923 11.405701 1.282804 2.322783 0.995225 41.969016 104.125250 0.504122 0.438325 -1.127183 0.062338 -0.028190 -0.004310 0.068551 0.045336 -0.003457 -0.058793 -0.058380 -0.169317 -0.084266 -0.016514 0.100780 15.641959 15.041500 4.692640 3.094157 15.146127 3.833657 16.738251 -0.770918 4 Cu 0.733102 4.800614 13.113242 0.769919 62.823311 0.11116105E+04 0.30802208E+05 13.516932 11.397698 1.285837 2.323907 0.995232 41.950691 104.051567 0.504387 0.438241 -1.127273 -0.062253 0.028235 -0.004435 0.068501 0.045358 0.003496 0.058803 -0.058507 -0.169472 -0.084289 -0.016576 0.100865 15.630047 15.028925 4.688308 -3.091442 15.134319 -3.830422 16.726898 0.737745 5 H -0.072028 9.883228 11.643423 0.100216 1.244405 0.92140537E+01 0.92321217E+02 1.821457 1.708957 -0.729713 2.522390 0.999598 3.354191 9.035307 0.514295 1.188620 -0.732992 0.009142 0.022672 -0.043102 0.049552 0.012748 -0.002057 -0.003347 -0.015264 0.038647 -0.021300 0.006133 0.015167 1.836748 1.477425 0.078244 -0.180202 1.696377 -0.337465 2.336441 0.000683 6 H 0.647476 10.922002 13.624354 0.122878 1.050897 0.72917054E+01 0.71136358E+02 1.810988 1.653598 -1.279290 2.277334 0.994322 3.782428 11.154880 0.446459 1.406248 -0.680813 0.024282 0.038779 -0.000923 0.045764 0.003153 0.001449 -0.003422 -0.011617 0.012432 -0.009082 0.001625 0.007457 1.898097 1.856649 0.633598 0.031305 2.403479 0.040470 1.434164 0.000744 7 H 1.544930 9.059258 18.840671 0.118787 1.181743 0.89586305E+01 0.90881030E+02 1.888763 1.785208 -1.072547 2.384751 0.996135 3.583753 10.349756 0.452592 1.334035 -0.698450 0.013166 -0.047400 -0.017543 0.052229 -0.011602 0.005103 0.003468 -0.024127 -0.012754 -0.017389 -0.001551 0.018940 1.906664 1.600948 -0.238643 -0.090307 2.215299 0.457183 1.903744 0.000338 8 H 0.983887 1.463978 18.773184 0.105551 1.111731 0.80394126E+01 0.80192333E+02 1.856325 1.717581 -1.345243 2.229271 0.994796 3.945048 11.680389 0.446227 1.376073 -0.686018 -0.021438 0.026491 -0.014949 0.037213 -0.000692 -0.001584 0.010124 -0.023228 0.010259 -0.013476 -0.003889 0.017366 1.919038 1.906298 -0.477829 0.415237 1.892756 -0.452024 1.958059 0.000307 9 H 2.765471 6.640225 1.718923 0.100166 1.244738 0.92172134E+01 0.92362124E+02 1.821885 1.709331 -0.730010 2.522230 0.999597 3.354781 9.037774 0.514195 1.188731 -0.732965 -0.009142 -0.022687 -0.043095 0.049553 0.012756 0.002062 0.003342 -0.015266 0.038641 -0.021306 0.006141 0.015165 1.837191 1.477733 0.078281 0.180267 1.696767 0.337594 2.337074 0.000729 10 H 2.045967 5.601450 3.699854 0.122943 1.050756 0.72905450E+01 0.71122798E+02 1.810883 1.653510 -1.279331 2.277339 0.994322 3.782249 11.154479 0.446450 1.406322 -0.680798 -0.024282 -0.038763 -0.000920 0.045750 0.003142 -0.001447 0.003426 -0.011624 0.012414 -0.009076 0.001616 0.007461 1.897984 1.856544 0.633544 -0.031306 2.403312 -0.040475 1.434097 0.000480 11 H 1.148513 7.464194 8.916171 0.118424 1.182966 0.89699124E+01 0.91021254E+02 1.889763 1.786089 -1.072181 2.384657 0.996130 3.585873 10.356282 0.452587 1.333672 -0.698519 -0.013173 0.047351 -0.017480 0.052165 -0.011596 -0.005110 -0.003450 -0.024084 -0.012781 -0.017370 -0.001553 0.018923 1.907688 1.601715 -0.238854 0.090386 2.216571 -0.457575 1.904779 0.001208 12 H 3.042594 4.043840 8.848684 0.105282 1.112243 0.80437547E+01 0.80244159E+02 1.856677 1.717878 -1.344552 2.229460 0.994798 3.945866 11.682328 0.446266 1.375806 -0.686071 0.021439 -0.026477 -0.014903 0.037186 -0.000700 0.001577 -0.010121 -0.023211 0.010245 -0.013464 -0.003893 0.017357 1.919412 1.906671 -0.477974 -0.415374 1.893111 0.452162 1.958454 0.000992 13 H 3.431990 1.132407 8.205577 0.100236 1.244236 0.92124745E+01 0.92301185E+02 1.821280 1.708802 -0.729625 2.522454 0.999599 3.353902 9.034241 0.514324 1.188608 -0.732996 -0.009147 -0.022679 0.043108 0.049561 0.012752 -0.002064 -0.003347 -0.015264 0.038649 -0.021304 0.006133 0.015171 1.836568 1.477298 0.078231 -0.180176 1.696217 -0.337415 2.336188 -0.000773 14 H 2.712486 0.093633 6.224646 0.122924 1.050814 0.72910203E+01 0.71128212E+02 1.810912 1.653535 -1.279257 2.277362 0.994322 3.782267 11.154397 0.446460 1.406274 -0.680807 -0.024281 -0.038761 0.000931 0.045748 0.003143 0.001446 -0.003427 -0.011628 0.012443 -0.009083 0.001617 0.007465 1.898013 1.856569 0.633555 0.031300 2.403359 0.040463 1.434112 -0.000515 15 H 1.815032 1.956377 1.008329 0.118814 1.181629 0.89575767E+01 0.90867847E+02 1.888662 1.785120 -1.072560 2.384767 0.996136 3.583558 10.349118 0.452596 1.334060 -0.698445 -0.013164 0.047396 0.017555 0.052229 -0.011601 0.005101 0.003470 -0.024120 -0.012736 -0.017387 -0.001548 0.018935 1.906559 1.600871 -0.238625 -0.090301 2.215169 0.457145 1.903638 -0.000366 16 H 2.376075 9.551657 1.075816 0.105552 1.111699 0.80391455E+01 0.80188974E+02 1.856291 1.717555 -1.345236 2.229283 0.994796 3.944961 11.680067 0.446230 1.376077 -0.686018 0.021444 -0.026482 0.014954 0.037212 -0.000695 -0.001576 0.010124 -0.023219 0.010254 -0.013469 -0.003893 0.017363 1.919000 1.906260 -0.477809 0.415222 1.892718 -0.452006 1.958022 -0.000317 17 H 0.594491 4.375410 18.130077 0.100139 1.244913 0.92188444E+01 0.92382764E+02 1.822064 1.709488 -0.730104 2.522160 0.999596 3.355083 9.038865 0.514168 1.188740 -0.732962 0.009136 0.022679 0.043089 0.049543 0.012753 0.002055 0.003342 -0.015266 0.038639 -0.021303 0.006142 0.015161 1.837373 1.477861 0.078293 0.180293 1.696930 0.337643 2.337328 0.000680 18 H 1.313995 5.414185 16.149146 0.122887 1.050855 0.72913607E+01 0.71132496E+02 1.810973 1.653585 -1.279361 2.277310 0.994321 3.782435 11.155037 0.446448 1.406293 -0.680804 0.024283 0.038780 0.000911 0.045764 0.003152 -0.001451 0.003420 -0.011610 0.012404 -0.009075 0.001624 0.007452 1.898084 1.856639 0.633596 -0.031312 2.403454 -0.040483 1.434159 0.000745 19 H 2.211449 3.551441 10.932829 0.118403 1.183059 0.89707657E+01 0.91031949E+02 1.889847 1.786161 -1.072178 2.384642 0.996129 3.586032 10.356809 0.452583 1.333654 -0.698523 0.013176 -0.047354 0.017470 0.052166 -0.011597 -0.005112 -0.003448 -0.024090 -0.012796 -0.017372 -0.001556 0.018928 1.907775 1.601778 -0.238868 0.090391 2.216679 -0.457607 1.904867 0.001204 20 H 0.317368 6.971795 11.000316 0.105279 1.112271 0.80439780E+01 0.80246981E+02 1.856708 1.717901 -1.344569 2.229446 0.994798 3.945941 11.682611 0.446264 1.375805 -0.686071 -0.021434 0.026484 0.014901 0.037187 -0.000697 0.001585 -0.010121 -0.023218 0.010251 -0.013470 -0.003890 0.017360 1.919447 1.906707 -0.477994 -0.415389 1.893146 0.452180 1.958488 0.001010 21 C -0.838774 8.404930 14.864916 0.046082 31.725458 0.42915376E+03 0.10073273E+05 8.900677 7.091855 -0.028490 2.010125 0.999129 27.139784 78.379249 0.593759 0.439479 -1.048237 0.036325 0.046795 -0.035671 0.069150 -0.054340 -0.008682 -0.004673 0.032626 -0.182589 -0.063144 -0.024141 0.087286 9.926561 6.700858 3.288984 0.695394 11.231629 1.734282 11.847197 0.000947 22 C 3.425392 7.799070 13.703750 0.093014 32.603495 0.41481623E+03 0.96957128E+04 9.230939 7.062789 -0.453064 1.878183 0.997598 27.055274 79.066230 0.581104 0.450950 -1.037066 0.024724 0.028563 -0.028633 0.047402 -0.070732 -0.015649 -0.005494 0.073777 -0.195388 -0.072278 -0.040687 0.112965 10.669026 8.572095 5.078198 1.053641 13.526934 2.317157 9.908050 0.007831 23 C -0.292287 9.473446 12.508840 0.074859 25.169637 0.33620938E+03 0.74134450E+04 7.465101 6.142388 0.302616 2.118825 0.999724 25.786558 71.829363 0.660085 0.420820 -1.061247 -0.029801 -0.034849 0.003569 0.045992 -0.040197 -0.017938 -0.020838 0.027761 -0.028518 -0.054469 0.007058 0.047411 7.928048 5.567514 2.461440 0.207109 9.280459 0.574336 8.936172 0.004395 24 C 0.131215 10.123369 13.648172 0.069995 25.724390 0.35881311E+03 0.80867291E+04 7.821302 6.511266 0.061295 2.052887 0.998353 26.211006 75.175457 0.613349 0.443092 -1.041807 -0.021424 -0.012787 0.052223 0.057877 -0.031809 -0.014319 -0.016380 0.043514 -0.113052 -0.051851 -0.005811 0.057662 8.395940 6.374276 3.098304 0.410681 10.064924 0.864716 8.748620 0.002826 25 C 3.645324 7.843132 16.274195 0.566765 22.617658 0.25195320E+03 0.52509702E+04 7.409885 5.709148 -0.155993 2.009142 0.998846 22.827086 65.077379 0.605804 0.485125 -1.008196 0.002344 -0.015339 0.071777 0.073435 -0.077800 -0.013893 0.013590 0.106179 -0.142745 -0.071764 -0.048288 0.120052 8.241543 5.741719 3.050915 0.422067 10.791510 1.085766 8.191399 0.001602 26 C 2.700407 6.499225 13.578701 0.590411 23.125654 0.24589284E+03 0.51325070E+04 7.713271 5.724950 -0.394636 1.922569 0.998868 23.418527 68.497538 0.587075 0.499837 -0.993102 -0.028835 -0.046684 0.000493 0.054874 -0.010255 0.009507 -0.042754 0.010278 0.289379 -0.067116 -0.041607 0.108723 9.047164 12.066481 1.608052 -0.182720 10.389031 1.422331 4.685980 0.001272 27 C 1.312354 9.903056 19.225741 0.071208 25.007000 0.32823624E+03 0.72275629E+04 7.571013 6.139232 0.243525 2.111772 0.999321 25.713571 72.661523 0.645993 0.430599 -1.050319 -0.026625 0.033138 -0.023639 0.048640 0.020122 -0.035600 -0.010681 0.022444 -0.127633 -0.056844 -0.000670 0.057514 8.309885 6.188403 -1.617017 2.382376 7.132690 0.669084 11.608561 -0.003999 28 C 1.553985 0.848204 19.197953 0.049860 26.130471 0.35358221E+03 0.79444834E+04 7.888975 6.438643 0.058965 2.046632 0.998483 26.417405 75.802572 0.620014 0.439673 -1.043190 0.014194 -0.038719 -0.021814 0.046653 0.011318 -0.034266 -0.012155 0.017339 -0.071788 -0.043164 -0.002024 0.045189 8.659783 6.586067 -1.931852 2.258725 7.329538 0.453848 12.063743 -0.003842 29 C 3.532217 8.118523 4.940416 0.046061 31.724006 0.42913354E+03 0.10072601E+05 8.900272 7.091604 -0.028095 2.010273 0.999128 27.138340 78.372304 0.593785 0.439468 -1.048251 -0.036232 -0.046810 -0.035616 0.069083 -0.054374 0.008639 0.004664 0.032703 -0.182855 -0.063211 -0.024161 0.087372 9.926048 6.700474 3.288703 -0.695362 11.230843 -1.734186 11.846826 -0.001628 30 C -0.731949 8.724383 3.779250 0.093101 32.601763 0.41479097E+03 0.96949867E+04 9.230686 7.062628 -0.452966 1.878223 0.997599 27.054446 79.063574 0.581104 0.450956 -1.037060 -0.024636 -0.028483 -0.028682 0.047339 -0.070664 0.015693 0.005442 0.073651 -0.195394 -0.072251 -0.040633 0.112884 10.668690 8.571705 5.077948 -1.053480 13.526549 -2.316821 9.907817 -0.002727 31 C 2.985730 7.050006 2.584340 0.074836 25.171559 0.33623677E+03 0.74142598E+04 7.465622 6.142716 0.302525 2.118774 0.999724 25.788121 71.836628 0.660050 0.420830 -1.061232 0.029892 0.034762 0.003583 0.045987 -0.040158 0.017955 0.020819 0.027638 -0.028542 -0.054423 0.007064 0.047359 7.928669 5.567899 2.461696 -0.207043 9.281176 -0.574161 8.936931 0.004047 32 C 2.562228 6.400084 3.723672 0.070109 25.722544 0.35877988E+03 0.80858130E+04 7.821173 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38.365977 0.56206717E+03 0.13720521E+05 9.087170 7.406211 0.181495 2.091402 0.998424 28.311874 76.032429 0.685628 0.365961 -1.128767 -0.021237 -0.025505 -0.033261 0.046988 -0.004981 0.023623 0.039056 -0.024187 -0.171641 -0.077017 0.022360 0.054657 10.115510 7.286565 2.939552 2.179754 12.077200 4.406738 10.982767 0.067437 66 O 3.115448 6.753686 16.407183 -0.517575 32.292754 0.46789143E+03 0.10843885E+05 7.983031 6.661573 0.860371 2.339793 0.998459 26.600407 68.241824 0.743064 0.355664 -1.143760 0.014786 0.028360 -0.007164 0.032775 0.010589 -0.001185 0.038184 0.025182 -0.346953 -0.124316 0.049096 0.075219 8.784920 7.415381 3.720109 -0.117529 13.499417 0.039434 5.439961 0.023369 67 O 1.456522 6.539982 13.701765 -0.520072 41.415205 0.62887750E+03 0.15763313E+05 9.660781 7.889610 -0.017445 2.049359 0.993718 27.921554 75.587133 0.658337 0.371173 -1.126586 0.009892 -0.018606 0.011674 0.024090 0.013458 -0.001615 -0.013185 0.077929 0.020613 -0.047643 0.009372 0.038272 11.101758 18.565893 1.681948 -0.395780 8.538847 0.754187 6.200532 0.061510 68 O 3.334183 5.489091 13.269056 -0.592198 43.382184 0.70959579E+03 0.18340846E+05 9.918607 8.400635 -0.007284 2.020976 0.995350 29.583144 81.455508 0.635409 0.372945 -1.124687 0.007676 0.010012 0.015295 0.019827 -0.070535 -0.004605 -0.009944 -0.036139 0.177378 -0.102961 0.041839 0.061122 10.967539 13.879756 -4.603183 -0.847413 12.366585 1.466165 6.656276 0.001332 69 O 3.237809 7.991843 7.246870 -0.545792 38.358336 0.56192497E+03 0.13716172E+05 9.086097 7.405366 0.181202 2.091382 0.998421 28.308126 76.019755 0.685655 0.365970 -1.128760 0.021227 0.025448 -0.033111 0.046846 -0.004904 -0.023579 -0.039079 -0.024049 -0.171443 -0.076951 0.022349 0.054602 10.114289 7.285783 2.939166 -2.179574 12.075508 -4.406362 10.981577 0.067387 70 O -0.422005 9.769767 6.482683 -0.517759 32.292840 0.46790075E+03 0.10844107E+05 7.982803 6.661457 0.861048 2.339987 0.998459 26.601712 68.244202 0.743105 0.355644 -1.143780 -0.014757 -0.028468 -0.007076 0.032837 0.010555 0.001151 -0.038116 0.025268 -0.347080 -0.124327 0.049084 0.075242 8.784566 7.415089 3.719807 0.117510 13.498723 -0.039562 5.439886 0.023308 71 O 1.236921 9.983470 3.777265 -0.519887 41.404217 0.62866530E+03 0.15756590E+05 9.658918 7.888117 -0.017614 2.049402 0.993707 27.917409 75.571383 0.658423 0.371158 -1.126603 -0.009806 0.018688 0.011975 0.024265 0.013537 0.001613 0.013318 0.077688 0.020169 -0.047554 0.009288 0.038266 11.099555 18.562057 1.681647 0.395686 8.537291 -0.753966 6.199318 -0.061935 72 O 0.692298 0.018727 3.344556 -0.592056 43.379384 0.70952773E+03 0.18338690E+05 9.918285 8.400287 -0.007477 2.020934 0.995351 29.581692 81.451256 0.635414 0.372950 -1.124680 -0.007688 -0.009862 0.015459 0.019884 -0.070528 0.004609 0.009973 -0.036328 0.177053 -0.102926 0.041882 0.061044 10.967237 13.879744 -4.603052 0.847457 12.366112 -1.466142 6.655856 0.001005 73 O 3.904328 2.484026 2.677630 -0.546049 38.367893 0.56209691E+03 0.13721420E+05 9.087360 7.406307 0.181505 2.091393 0.998423 28.312833 76.035334 0.685638 0.365951 -1.128775 0.021219 0.025460 0.033271 0.046962 -0.004931 0.023602 0.039093 -0.024001 -0.171627 -0.077022 0.022415 0.054607 10.115763 7.286759 2.939768 2.179834 12.077657 4.406911 10.982872 -0.070617 74 O 0.244514 4.261949 3.441817 -0.517876 32.300854 0.46803923E+03 0.10848164E+05 7.984235 6.662533 0.860618 2.339794 0.998459 26.604631 68.255284 0.743027 0.355654 -1.143768 -0.014763 -0.028440 0.007174 0.032837 0.010540 -0.001140 0.038116 0.025292 -0.347431 -0.124435 0.049137 0.075298 8.786255 7.416454 3.720736 -0.117509 13.501546 0.039568 5.440765 -0.024376 75 O 1.903440 4.475653 6.147235 -0.519969 41.406480 0.62872103E+03 0.15758334E+05 9.659272 7.888496 -0.017500 2.049414 0.993709 27.918456 75.575015 0.658403 0.371160 -1.126601 -0.009821 0.018661 -0.011825 0.024177 0.013531 -0.001605 -0.013316 0.077697 0.020292 -0.047574 0.009327 0.038246 11.099871 18.562501 1.681547 -0.395655 8.537407 0.754113 6.199705 0.059114 76 O 0.025779 5.526544 6.579943 -0.592022 43.376769 0.70948868E+03 0.18337422E+05 9.917932 8.400112 -0.007571 2.020924 0.995350 29.580744 81.447972 0.635415 0.372955 -1.124677 -0.007659 -0.009903 -0.015263 0.019740 -0.070528 -0.004606 -0.009972 -0.036294 0.177194 -0.102945 0.041860 0.061085 10.966742 13.878877 -4.602780 -0.847431 12.365479 1.466168 6.655870 -0.001142 77 O 0.122153 3.023792 12.602130 -0.545725 38.357180 0.56190776E+03 0.13715666E+05 9.086050 7.405370 0.181153 2.091375 0.998421 28.307385 76.017859 0.685637 0.365982 -1.128750 -0.021245 -0.025479 0.033108 0.046869 -0.004954 -0.023601 -0.039051 -0.024226 -0.171477 -0.076958 0.022302 0.054656 10.114211 7.285708 2.939033 -2.179531 12.075301 -4.406277 10.981623 0.067863 78 O 3.781967 1.245868 13.366317 -0.517514 32.286405 0.46778287E+03 0.10840702E+05 7.981883 6.660721 0.860813 2.339975 0.998459 26.598211 68.233304 0.743128 0.355655 -1.143771 0.014777 0.028399 0.007057 0.032782 0.010600 0.001198 -0.038181 0.025165 -0.346617 -0.124211 0.049046 0.075166 8.783558 7.414279 3.719344 0.117529 13.497130 -0.039448 5.439264 0.023523 79 O 2.123041 1.032165 16.071735 -0.519959 41.412210 0.62880813E+03 0.15761137E+05 9.660315 7.889147 -0.017593 2.049345 0.993715 27.920186 75.582335 0.658360 0.371170 -1.126588 0.009877 -0.018611 -0.011832 0.024164 0.013464 0.001623 0.013181 0.077901 0.020485 -0.047612 0.009329 0.038283 11.101305 18.565232 1.681993 0.395811 8.538597 -0.754025 6.200087 0.061171 80 O 4.000702 -0.018727 16.504443 -0.592247 43.386089 0.70966214E+03 0.18343000E+05 9.919145 8.400967 -0.007216 2.020971 0.995351 29.584648 81.460773 0.635403 0.372939 -1.124690 0.007707 0.009982 -0.015492 0.019976 -0.070536 0.004609 0.009947 -0.036175 0.177260 -0.102947 0.041858 0.061089 10.968239 13.880874 -4.603543 0.847441 12.367460 -1.466155 6.656384 0.001296 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.999814 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= 600 The rms potential error without charges in kcal/mol is= 3.28101 The rms potential error with partial charges in kcal/mol is= 0.66495 The RRMSE value at monopole order= 0.20266 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67411 The RRMSE value at monopole order with cloud penetration is= 0.20546 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29423 The RRMSE value at dipole order= 0.08968 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31183 The RRMSE value at dipole order with cloud penetration= 0.09504 ****************************************************** 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.