48 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.022000 0.000000 0.000000 }, { 4.463974 9.151287 0.000000 }, { 4.955510 1.040445 9.334000 }] Cu 7.185544 5.129949 5.016278 1.133696 Cu 9.084440 2.499979 7.476907 0.905413 Cu 4.054010 1.503659 1.738924 0.907435 Cu 12.255940 5.061783 4.317722 1.134775 Cu 10.357044 7.691753 1.857093 0.877520 Cu 15.387474 8.688073 7.595076 0.908723 P 14.533892 5.709663 6.682677 1.351534 P 6.464768 1.007184 0.069725 1.321557 P 9.483454 4.759867 2.842296 1.305447 P 4.907592 4.482069 2.651323 1.351082 P 12.976716 9.184548 9.264275 1.319705 P 9.958030 5.431865 6.491704 1.308099 H 12.648561 3.680274 7.401862 0.119643 H 7.677837 2.522750 2.025478 0.130742 H 10.115371 4.978726 0.168012 0.115317 H 6.792923 6.511458 1.932138 0.119592 H 11.763647 7.668982 7.308522 0.130587 H 9.326113 5.213006 9.165988 0.115143 C 13.996026 4.981156 8.235388 -0.147098 C 13.076769 3.920522 8.235388 -0.033356 C 7.652318 2.348185 0.106408 -0.155193 C 8.073179 2.891881 1.314227 -0.040931 C 8.995916 3.927932 1.323561 -0.134391 C 9.484880 4.418227 0.114808 -0.067407 C 5.445458 5.210576 1.098612 -0.146479 C 6.364715 6.271210 1.098612 -0.033531 C 11.789166 7.843547 9.227592 -0.155658 C 11.368305 7.299851 8.019773 -0.040837 C 10.445568 6.263800 8.010439 -0.134461 C 9.956604 5.773505 9.219192 -0.066995 O 8.564546 4.260085 3.958549 -0.709320 O 13.587027 5.219816 5.631202 -0.753037 O 5.939051 5.199585 6.475929 -0.737250 O 10.943791 4.366439 3.073686 -0.714160 O 9.986146 2.622679 9.284530 -0.747406 O 11.710402 1.226378 8.153249 -0.764090 O 14.478760 7.224618 6.819420 -0.755653 O 9.314552 6.266741 2.626588 -0.755446 O 6.594121 0.282667 1.402900 -0.759327 O 10.876938 5.931647 5.375451 -0.712664 O 5.854457 4.971916 3.702798 -0.754883 O 13.502433 4.992147 2.858071 -0.735962 O 8.497693 5.825293 6.260314 -0.717753 O 9.455338 7.569053 0.049470 -0.736538 O 7.731082 8.965354 1.180751 -0.761800 O 4.962724 2.967114 2.514580 -0.757125 O 10.126932 3.924991 6.707412 -0.763338 O 12.847363 9.909065 7.931100 -0.763920 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 7.185544 5.129949 5.016278 1.133696 48.405897 0.62755227E+03 0.15072016E+05 11.372488 8.525616 1.200501 2.367151 0.999747 35.552655 82.077249 0.587154 0.434343 -1.129877 -0.013715 -0.008191 0.009230 0.018450 0.002043 0.010194 0.077004 0.173806 0.179168 -0.145652 0.054011 0.091641 14.098139 19.026648 -0.327232 0.528764 6.401416 2.206065 16.866355 -0.385392 2 Cu 9.084440 2.499979 7.476907 0.905413 53.889351 0.89778952E+03 0.23827481E+05 12.753581 10.658862 0.718456 2.146793 0.999855 40.526125 101.737085 0.486322 0.474546 -1.093752 0.020395 -0.016124 -0.012606 0.028893 0.113066 0.044283 -0.013763 -0.002924 0.135826 -0.144731 0.044734 0.099997 14.671829 9.891324 3.571578 0.264723 21.503298 -6.620673 12.620865 -0.534039 3 Cu 4.054010 1.503659 1.738924 0.907435 52.066940 0.86266998E+03 0.22677276E+05 12.435816 10.426578 0.744232 2.152231 0.999949 40.510249 101.344979 0.493049 0.472574 -1.094449 0.014354 -0.013072 0.011584 0.022608 0.109672 -0.045071 0.032898 0.014580 0.078188 -0.140983 0.042259 0.098724 14.237404 9.859886 3.504509 -0.215468 21.627021 5.853403 11.225305 -0.556948 4 Cu 12.255940 5.061783 4.317722 1.134775 48.370412 0.62711922E+03 0.15059036E+05 11.368043 8.523481 1.202193 2.368144 0.999741 35.535246 82.030372 0.587143 0.434425 -1.129822 0.013475 0.009253 -0.009411 0.018862 0.001697 0.010816 0.076697 0.173427 0.178811 -0.145257 0.053622 0.091635 14.091480 19.014534 -0.335026 0.523303 6.400020 2.203776 16.859886 -0.368752 5 Cu 10.357044 7.691753 1.857093 0.877520 56.103197 0.94149167E+03 0.25311492E+05 13.145271 10.955695 0.633283 2.113063 0.999791 41.184154 104.400173 0.476552 0.478073 -1.090630 -0.020734 0.015620 0.008479 0.027309 0.114375 0.041343 -0.017320 -0.001014 0.107019 -0.141981 0.040553 0.101429 15.152933 10.173280 3.688924 0.275591 22.265103 -6.895358 13.020416 0.045497 6 Cu 15.387474 8.688073 7.595076 0.908723 51.815004 0.85805571E+03 0.22523431E+05 12.391870 10.395717 0.748920 2.154539 0.999949 40.434924 101.049441 0.494040 0.472307 -1.094717 -0.008713 0.013135 -0.016067 0.022507 0.111618 -0.055303 0.034958 0.021424 0.085495 -0.148949 0.045775 0.103174 14.178881 9.827093 3.490750 -0.215287 21.515742 5.824841 11.193808 -0.534322 7 P 14.533892 5.709663 6.682677 1.351534 76.565725 0.12092406E+04 0.36219092E+05 14.343545 10.821256 0.207805 1.870774 0.999024 47.922107 148.757863 0.563128 0.363140 -1.116306 0.024415 0.040680 -0.113526 0.123041 -0.037933 0.038550 0.014147 -0.028822 -0.036055 -0.064972 0.015896 0.049075 17.027095 18.132543 -0.149950 -2.399941 14.249330 2.200173 18.699412 -0.005939 8 P 6.464768 1.007184 0.069725 1.321557 66.554952 0.12324165E+04 0.37267769E+05 13.575202 11.228102 -0.003794 1.796737 0.999130 49.843174 157.925275 0.528012 0.383607 -1.095822 -0.049272 -0.056785 -0.005523 0.075384 -0.077811 -0.000078 -0.003237 0.028212 0.181622 -0.109387 0.048473 0.060914 15.712359 14.711533 4.659966 0.061187 20.548509 -0.193758 11.877034 -0.005300 9 P 9.483454 4.759867 2.842296 1.305447 75.401010 0.12641298E+04 0.38333092E+05 14.444897 11.216311 0.157499 1.844060 0.999504 49.420587 154.983929 0.541233 0.373198 -1.107335 0.022694 0.026333 0.104058 0.109711 -0.036747 -0.027052 -0.052089 -0.061842 -0.086115 -0.082171 0.004955 0.077216 17.151736 17.927722 0.406394 3.018971 13.183528 0.207795 20.343957 -0.006609 10 P 4.907592 4.482069 2.651323 1.351082 76.593013 0.12094480E+04 0.36227580E+05 14.346506 10.821544 0.208987 1.870950 0.999034 47.940172 148.828337 0.563160 0.363097 -1.116316 -0.024438 -0.040103 0.113211 0.122565 -0.038288 0.038439 0.014458 -0.028151 -0.036024 -0.065129 0.015905 0.049224 17.032283 18.132678 -0.149631 -2.396547 14.265515 2.205258 18.698657 -0.006011 11 P 12.976716 9.184548 9.264275 1.319705 66.607282 0.12344263E+04 0.37342761E+05 13.579228 11.236280 -0.005089 1.796197 0.999143 49.870533 158.028363 0.527902 0.383540 -1.095899 0.049023 0.057781 0.005159 0.075951 -0.077940 0.002715 -0.004195 0.029817 0.184828 -0.110171 0.046996 0.063175 15.708462 14.724458 4.654632 0.082154 20.522646 -0.168409 11.878283 -0.004749 12 P 9.958030 5.431865 6.491704 1.308099 75.320837 0.12623610E+04 0.38271766E+05 14.440456 11.213039 0.153022 1.842609 0.999506 49.425964 155.060740 0.540900 0.373503 -1.106944 -0.021855 -0.026933 -0.104247 0.109866 -0.038402 -0.026487 -0.051968 -0.062680 -0.086655 -0.082554 0.004216 0.078338 17.145684 17.932047 0.396081 3.022932 13.158673 0.211939 20.346330 -0.006474 13 H 12.648561 3.680274 7.401862 0.119643 1.196990 0.94299616E+01 0.97471447E+02 1.928643 1.846749 -1.362080 2.233082 0.992957 3.900299 11.591744 0.436920 1.356242 -0.691471 -0.023859 -0.011479 -0.038843 0.047009 0.004388 0.005883 0.009445 -0.002454 0.019408 -0.008307 -0.006992 0.015299 1.952516 1.816093 0.185052 0.332821 1.691174 0.137562 2.350280 -0.000043 14 H 7.677837 2.522750 2.025478 0.130742 0.918424 0.66115660E+01 0.62216666E+02 1.593832 1.532553 -0.974628 2.440519 0.998819 3.315231 9.245942 0.488591 1.332165 -0.698124 -0.022523 -0.022793 0.033074 0.046051 0.004403 -0.006066 -0.010460 -0.002237 0.024861 -0.009499 -0.007526 0.017025 1.607075 1.494334 0.194707 -0.220587 1.521571 -0.183182 1.805321 0.000012 15 H 10.115371 4.978726 0.168012 0.115317 0.853213 0.60133355E+01 0.55618605E+02 1.553461 1.490461 -0.949760 2.449802 0.999102 3.374392 9.528586 0.478018 1.385341 -0.686884 0.030255 0.019093 0.003814 0.035979 0.006081 0.000692 0.000757 0.017864 -0.014038 -0.008536 -0.004653 0.013189 1.580076 1.680579 0.356351 0.036565 1.653602 0.037300 1.406048 0.000080 16 H 6.792923 6.511458 1.932138 0.119592 1.198654 0.94461640E+01 0.97673500E+02 1.929627 1.847679 -1.364801 2.231603 0.992944 3.902934 11.598784 0.437075 1.355280 -0.691646 0.023772 0.011487 0.038866 0.046985 0.004408 0.005848 0.009524 -0.002496 0.019553 -0.008383 -0.006991 0.015374 1.953507 1.816991 0.185333 0.333058 1.692035 0.137869 2.351494 -0.000017 17 H 11.763647 7.668982 7.308522 0.130587 0.919043 0.66179067E+01 0.62295427E+02 1.594958 1.533615 -1.029014 2.415235 0.998279 3.317346 9.255281 0.488233 1.332733 -0.698003 0.022482 0.022781 -0.033092 0.046038 0.004421 -0.006097 -0.010455 -0.002293 0.024677 -0.009464 -0.007553 0.017016 1.608180 1.495291 0.194828 -0.220749 1.522441 -0.183292 1.806807 -0.000082 18 H 9.326113 5.213006 9.165988 0.115143 0.854160 0.60217147E+01 0.55715392E+02 1.554558 1.491456 -0.950073 2.449510 0.999095 3.376189 9.535252 0.477880 1.385262 -0.686895 -0.030203 -0.019070 -0.003742 0.035915 0.006057 0.000684 0.000674 0.017951 -0.014151 -0.008522 -0.004705 0.013227 1.581200 1.681781 0.356739 0.036606 1.654783 0.037269 1.407036 0.000233 19 C 13.996026 4.981156 8.235388 -0.147098 37.924793 0.52672200E+03 0.12899756E+05 9.797376 7.635761 -0.028437 1.985908 0.997637 29.094626 83.409742 0.602492 0.415102 -1.072642 -0.022124 -0.043535 0.091952 0.104115 -0.032784 0.012016 0.031599 0.023196 -0.130921 -0.064871 0.007448 0.057423 11.417296 9.487740 4.049917 -1.302235 9.424799 -0.707258 15.339348 -0.000602 20 C 13.076769 3.920522 8.235388 -0.033356 29.961989 0.42492708E+03 0.99924257E+04 8.543799 6.993328 -0.117600 1.951702 0.998965 28.868035 84.631273 0.603483 0.431603 -1.048454 0.024398 0.000463 0.037420 0.044674 -0.051533 0.009487 0.037934 0.001645 -0.050960 -0.067158 0.001657 0.065501 9.446023 8.768212 4.210892 -0.787419 9.200289 -1.528712 10.369567 -0.001244 21 C 7.652318 2.348185 0.106408 -0.155193 38.538380 0.52400220E+03 0.12814518E+05 9.939492 7.620531 -0.063550 1.978176 0.996313 29.072742 83.243393 0.602654 0.415593 -1.072495 0.067306 0.071680 0.004938 0.098450 -0.055359 -0.001159 -0.003366 0.013030 0.026098 -0.060247 0.008812 0.051435 11.870920 10.382039 6.420086 0.048840 13.551806 0.169527 11.678916 -0.004862 22 C 8.073179 2.891881 1.314227 -0.040931 28.914042 0.39558145E+03 0.91553825E+04 8.432164 6.822272 -0.143812 1.948440 0.998921 28.514028 83.464687 0.599808 0.441218 -1.040647 0.015676 0.011657 -0.026213 0.032691 -0.052939 -0.014601 -0.037287 0.009561 -0.017032 -0.071928 0.012030 0.059898 9.399709 8.741287 4.555307 0.963753 9.894162 1.560904 9.563678 -0.000946 23 C 8.995916 3.927932 1.323561 -0.134391 37.769182 0.51267037E+03 0.12460128E+05 9.757851 7.514532 0.022900 2.007062 0.997693 28.677134 81.665885 0.610134 0.413045 -1.074916 -0.020347 -0.049653 -0.091431 0.106014 -0.027290 -0.009805 -0.037332 0.026078 -0.111933 -0.064238 0.013310 0.050928 11.496190 9.593055 4.529726 1.471217 10.200669 1.898852 14.694845 -0.005655 24 C 9.484880 4.418227 0.114808 -0.067407 28.830630 0.40841695E+03 0.95940426E+04 8.620470 7.093672 -0.431721 1.851184 0.997941 29.684335 89.529894 0.564337 0.462030 -1.021666 -0.023708 -0.023054 -0.003411 0.033245 -0.032325 -0.000059 -0.002178 0.021930 -0.245369 -0.081836 0.006798 0.075038 9.505440 7.320831 2.474084 0.197379 7.544793 0.535430 13.650695 -0.002979 25 C 5.445458 5.210576 1.098612 -0.146479 37.898135 0.52627628E+03 0.12886141E+05 9.793579 7.633120 -0.027768 1.986362 0.997635 29.079869 83.359292 0.602525 0.415166 -1.072599 0.022107 0.043558 -0.091804 0.103991 -0.033083 0.012031 0.031751 0.022902 -0.131222 -0.065105 0.007366 0.057740 11.412335 9.483455 4.048545 -1.299260 9.422401 -0.706680 15.331150 -0.000731 26 C 6.364715 6.271210 1.098612 -0.033531 29.969218 0.42507817E+03 0.99969831E+04 8.544954 6.994666 -0.118872 1.951155 0.998972 28.876024 84.662162 0.603406 0.431615 -1.048434 -0.024425 -0.000748 -0.037454 0.044721 -0.051738 0.009177 0.038107 0.001868 -0.050352 -0.067257 0.001491 0.065765 9.446088 8.769039 4.211270 -0.785709 9.200007 -1.525556 10.369218 -0.001647 27 C 11.789166 7.843547 9.227592 -0.155658 38.554825 0.52436307E+03 0.12825466E+05 9.940632 7.622294 -0.062882 1.978115 0.996338 29.085593 83.285307 0.602691 0.415500 -1.072562 -0.067778 -0.071378 -0.004947 0.098555 -0.055274 -0.000924 -0.003655 0.011703 0.025366 -0.059973 0.008546 0.051427 11.869344 10.382115 6.417070 0.055067 13.543851 0.178145 11.682067 -0.005556 28 C 11.368305 7.299851 8.019773 -0.040837 28.914656 0.39560494E+03 0.91562512E+04 8.432395 6.822562 -0.144119 1.948306 0.998922 28.516959 83.480383 0.599771 0.441229 -1.040619 -0.015880 -0.011659 0.026179 0.032763 -0.053011 -0.014579 -0.037336 0.009468 -0.016695 -0.072008 0.012058 0.059950 9.399051 8.740309 4.552444 0.966375 9.888192 1.562895 9.568652 -0.001051 29 C 10.445568 6.263800 8.010439 -0.134461 37.768954 0.51264687E+03 0.12459554E+05 9.758523 7.514822 0.023109 2.007260 0.997679 28.675112 81.663134 0.610059 0.413095 -1.074870 0.020235 0.049869 0.091390 0.106059 -0.027580 -0.009862 -0.037413 0.025948 -0.112429 -0.064470 0.013206 0.051263 11.497060 9.592528 4.526593 1.473577 10.194252 1.898235 14.704401 -0.005703 30 C 9.956604 5.773505 9.219192 -0.066995 28.817431 0.40815974E+03 0.95865110E+04 8.617908 7.091354 -0.431401 1.851393 0.997942 29.675566 89.497119 0.564438 0.462019 -1.021670 0.023762 0.022873 0.003545 0.033172 -0.032612 -0.000024 -0.002486 0.021539 -0.245613 -0.081931 0.006637 0.075293 9.502929 7.318441 2.472532 0.197665 7.541150 0.532440 13.649196 -0.003658 31 O 8.564546 4.260085 3.958549 -0.709320 44.845087 0.76383690E+03 0.20089356E+05 10.259384 8.708178 -0.188298 1.950506 0.996656 30.885294 85.500368 0.625541 0.372293 -1.126320 0.009126 -0.054268 0.020216 0.058626 -0.022518 0.000760 0.012373 -0.038531 -0.130978 -0.045791 -0.006918 0.052709 11.572863 12.344600 0.326588 -4.187616 6.830502 -0.309317 15.543489 -0.017241 32 O 13.587027 5.219816 5.631202 -0.753037 53.032792 0.79864907E+03 0.21209293E+05 11.347161 8.845255 -0.080766 1.979705 0.997419 31.120035 86.156436 0.627827 0.367363 -1.131731 0.002980 0.002193 -0.033849 0.034050 -0.023598 -0.014913 -0.010392 -0.030699 -0.057093 -0.036926 -0.000821 0.037747 13.316535 14.601752 2.051853 6.268577 7.218435 2.920181 18.129418 -0.031797 33 O 5.939051 5.199585 6.475929 -0.737250 53.943190 0.78157492E+03 0.20639543E+05 11.541417 8.724239 -0.003294 1.992783 0.998048 31.398829 86.622837 0.635127 0.365187 -1.133659 0.038683 -0.009279 0.020484 0.044744 0.021060 0.032108 -0.001291 0.064866 0.098611 -0.056488 -0.002500 0.058988 14.224977 22.733796 -3.754830 -6.932364 7.555193 1.690606 12.385941 -0.031499 34 O 10.943791 4.366439 3.073686 -0.714160 49.857704 0.76219993E+03 0.20031942E+05 11.003219 8.659541 -0.019676 1.991867 0.998079 31.217964 86.339490 0.631684 0.368937 -1.129076 0.038360 -0.037699 -0.020758 0.057651 0.019560 -0.034917 0.014796 0.037219 -0.003951 -0.046926 0.000730 0.046196 13.223469 21.481978 -1.195305 5.755729 7.015479 0.449232 11.172950 -0.026426 35 O 9.986146 2.622679 9.284530 -0.747406 45.037184 0.99581829E+03 0.28062327E+05 10.229189 9.953548 -0.504494 1.822882 0.997615 33.212117 96.021227 0.582580 0.373084 -1.122659 -0.015244 0.032408 -0.007753 0.036644 -0.004647 -0.003857 -0.000824 0.004303 0.029409 -0.010416 -0.000490 0.010907 10.481019 11.328139 -0.650711 0.480025 10.434828 -0.272423 9.680090 -0.113077 36 O 11.710402 1.226378 8.153249 -0.764090 43.673073 0.78040339E+03 0.20649247E+05 9.982694 8.718794 -0.133304 1.944697 0.998036 32.011164 89.078940 0.633718 0.365279 -1.130933 0.058418 0.004707 -0.050945 0.077654 0.009039 -0.040968 -0.014255 0.005892 0.019977 -0.038291 -0.010947 0.049238 10.992999 7.867344 2.027834 -0.114733 15.776948 4.200316 9.334706 -0.040523 37 O 14.478760 7.224618 6.819420 -0.755653 46.767414 0.75706320E+03 0.19864100E+05 10.450293 8.582571 0.018693 2.005683 0.997339 31.358712 86.668100 0.639787 0.364866 -1.132169 -0.056336 0.031854 -0.019532 0.067601 -0.023215 0.030576 0.026921 -0.004828 0.042370 -0.054562 0.016272 0.038291 11.865604 7.415853 1.141588 0.038798 19.145640 4.992024 9.035317 -0.036006 38 O 9.314552 6.266741 2.626588 -0.755446 48.291665 0.85948699E+03 0.23311676E+05 10.765521 9.234164 -0.232439 1.919166 0.996428 32.236322 91.006531 0.606995 0.372038 -1.125064 -0.051272 0.045239 0.008980 0.068964 -0.021546 -0.007192 -0.017892 -0.030779 0.031511 -0.036531 0.005826 0.030705 11.954299 8.016788 0.895226 0.240737 17.229820 -4.967026 10.616289 0.007987 39 O 6.594121 0.282667 1.402900 -0.759327 43.710666 0.76181534E+03 0.20020774E+05 9.961922 8.576425 -0.126288 1.949694 0.997932 31.742009 87.807505 0.643696 0.362071 -1.134308 0.053168 0.011265 0.063241 0.083386 0.016190 0.042016 0.020609 -0.020600 0.059569 -0.046919 -0.011224 0.058144 11.126692 7.625528 2.328992 -0.199433 15.812495 -4.605020 9.942052 -0.009878 40 O 10.876938 5.931647 5.375451 -0.712664 45.000757 0.76693655E+03 0.20191341E+05 10.282088 8.725052 -0.188190 1.950014 0.996631 30.936563 85.686139 0.625018 0.372227 -1.126368 -0.008894 0.054359 -0.020921 0.058921 -0.021369 -0.000092 0.012823 -0.033814 -0.125978 -0.044240 -0.005476 0.049717 11.600805 12.373014 0.324282 -4.199987 6.842052 -0.311039 15.587348 -0.033974 41 O 5.854457 4.971916 3.702798 -0.754883 53.132277 0.80023565E+03 0.21261892E+05 11.359639 8.852814 -0.080882 1.979169 0.997425 31.153518 86.269297 0.627691 0.367262 -1.131813 -0.003146 -0.002249 0.033804 0.034025 -0.023481 -0.015210 -0.010210 -0.029808 -0.055653 -0.036808 -0.000331 0.037140 13.333266 14.618355 2.059694 6.277840 7.229337 2.929072 18.152106 -0.033539 42 O 13.502433 4.992147 2.858071 -0.735962 53.907254 0.78095281E+03 0.20618954E+05 11.537712 8.721779 -0.002541 1.993345 0.998050 31.377249 86.553816 0.635108 0.365272 -1.133596 -0.038117 0.009631 -0.020615 0.044392 0.020653 0.031624 -0.001802 0.064507 0.099280 -0.056291 -0.002104 0.058395 14.219969 22.723034 -3.761681 -6.926204 7.557991 1.692017 12.378882 -0.030654 43 O 8.497693 5.825293 6.260314 -0.717753 50.015408 0.76478207E+03 0.20116631E+05 11.023920 8.672214 -0.021902 1.990443 0.998070 31.272686 86.524547 0.631444 0.368768 -1.129215 -0.038866 0.038827 0.020380 0.058596 0.018782 -0.034870 0.015138 0.037921 -0.004421 -0.046726 0.000526 0.046200 13.251825 21.540363 -1.194611 5.770455 7.022012 0.451910 11.193099 -0.037062 44 O 9.455338 7.569053 0.049470 -0.736538 44.695619 0.98606006E+03 0.27720685E+05 10.181649 9.908207 -0.506489 1.824205 0.997599 33.043961 95.439206 0.583563 0.373352 -1.122391 0.011485 -0.032522 0.009960 0.035900 -0.006071 -0.005596 -0.001208 0.002783 0.051969 -0.015507 -0.003029 0.018537 10.430122 11.283069 -0.650268 0.486961 10.364885 -0.264829 9.642411 -0.063487 45 O 7.731082 8.965354 1.180751 -0.761800 43.632358 0.77943654E+03 0.20618462E+05 9.980237 8.716298 -0.137723 1.944056 0.997986 31.979451 88.996211 0.633455 0.365523 -1.130679 -0.057396 -0.004290 0.052166 0.077678 0.006616 -0.038880 -0.014374 0.008930 0.018594 -0.036153 -0.010742 0.046895 10.992488 7.868225 2.029050 -0.108709 15.780963 4.204721 9.328276 -0.042581 46 O 4.962724 2.967114 2.514580 -0.757125 46.924178 0.75960285E+03 0.19949013E+05 10.476790 8.598757 0.011583 2.003191 0.997289 31.398563 86.840522 0.638933 0.365019 -1.131960 0.057233 -0.032558 0.019546 0.068686 -0.024166 0.030456 0.026617 -0.005765 0.041219 -0.055005 0.017464 0.037541 11.902252 7.431618 1.146864 0.039543 19.218102 5.012450 9.057037 -0.037847 47 O 10.126932 3.924991 6.707412 -0.763338 48.542749 0.86620402E+03 0.23538234E+05 10.798244 9.268992 -0.228634 1.918526 0.996481 32.365351 91.439345 0.606005 0.371943 -1.125202 0.054407 -0.043885 -0.009542 0.070548 -0.021490 -0.004887 -0.017384 -0.032065 0.031644 -0.035529 0.004288 0.031242 11.984524 8.039889 0.882842 0.250790 17.259647 -4.979097 10.654037 -0.031005 48 O 12.847363 9.909065 7.931100 -0.763920 43.756446 0.76413740E+03 0.20095464E+05 9.963783 8.588155 -0.117946 1.951026 0.998008 31.809551 88.001115 0.643458 0.361959 -1.134487 -0.054421 -0.013212 -0.063198 0.084441 0.015611 0.041324 0.019819 -0.018361 0.063096 -0.045609 -0.011838 0.057447 11.117180 7.627365 2.318536 -0.189981 15.778564 -4.590395 9.945612 -0.026648 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -3.038746 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= 36581 The rms potential error without charges in kcal/mol is= 3.32526 The rms potential error with partial charges in kcal/mol is= 1.07238 The RRMSE value at monopole order= 0.32250 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.09462 The RRMSE value at monopole order with cloud penetration is= 0.32918 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57727 The RRMSE value at dipole order= 0.17360 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56874 The RRMSE value at dipole order with cloud penetration= 0.17104 ****************************************************** 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.