78 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.749100 0.000000 0.000000 }, { 5.210897 9.412326 0.000000 }, { 2.468843 3.248906 11.167986 }] Eu 6.304208 0.527658 1.836129 1.346914 Eu 6.913735 2.721248 9.331857 1.346945 Cu 0.000000 0.000000 0.000000 0.688773 Cu 1.234422 1.624453 5.583993 0.684969 H 2.745969 4.241571 5.821871 0.106502 H 13.555260 6.317230 4.871475 0.130876 H 10.534583 5.232628 2.515030 0.132588 H 10.510566 3.212631 3.572639 0.096938 H 4.175682 7.371506 1.989018 0.102388 H 4.376899 5.135662 2.450256 0.130846 H 9.297792 8.064177 10.468870 0.134871 H 8.980421 10.288028 10.063472 0.100370 H 15.682871 8.419661 5.346115 0.106503 H 4.873580 6.344002 6.296511 0.130886 H 7.894257 7.428604 8.652956 0.132598 H 7.918274 9.448601 7.595347 0.096938 H 3.504058 5.289726 9.178968 0.102387 H 14.051941 7.525570 8.717730 0.130846 H 9.131048 4.597055 0.699116 0.134873 H 9.448419 2.373204 1.104514 0.100367 C 7.705093 10.120639 3.162774 0.003381 C 7.418638 9.840837 1.848302 0.002819 C 8.952647 10.254933 4.012657 0.599300 C 2.993458 0.195599 0.610889 0.600042 C 12.886168 4.445686 5.148442 0.091221 C 12.931584 5.694340 4.577757 -0.149021 C 12.053120 6.022210 3.572639 0.058036 C 11.145549 5.058699 3.195161 -0.138535 C 11.146278 3.842325 3.825035 0.086465 C 12.035053 7.363917 2.894742 0.538467 C 4.707200 6.843929 1.437320 0.087547 C 4.829763 5.503991 1.726571 -0.141794 C 5.639133 4.707537 0.923592 0.048064 C 8.743342 8.561376 11.026153 -0.138639 C 8.555536 9.897793 10.792742 0.089604 C 5.839901 3.242740 1.213960 0.556683 C 10.723747 2.540593 8.005212 0.003386 C 11.010202 2.820395 9.319684 0.002821 C 9.476193 2.406299 7.155329 0.599328 C 10.224485 3.053307 10.557097 0.600046 C 5.542672 8.215546 6.019544 0.091218 C 5.497256 6.966892 6.590229 -0.149012 C 6.375720 6.639022 7.595347 0.058043 C 7.283291 7.602533 7.972825 -0.138516 C 7.282562 8.818907 7.342951 0.086455 C 6.393787 5.297315 8.273244 0.538400 C 13.721640 5.817303 9.730666 0.087555 C 13.599077 7.157241 9.441415 -0.141787 C 12.789707 7.953695 10.244394 0.048057 C 9.685498 4.099856 0.141833 -0.138634 C 9.873304 2.763439 0.375244 0.089612 C 12.588939 9.418492 9.954026 0.556724 N 6.515645 10.282936 3.769195 -0.173603 N 16.268961 10.091193 2.915961 -0.049746 N 6.067627 9.816203 1.737739 -0.165789 N 12.009833 3.518334 4.778781 -0.175746 N 5.316081 7.414987 0.404281 -0.172899 N 11.913195 2.378296 7.398791 -0.173603 N 2.159879 2.570039 8.252025 -0.049743 N 12.361213 2.845029 9.430247 -0.165790 N 6.419007 9.142898 6.389205 -0.175747 N 13.112759 5.246245 10.763705 -0.172899 O 8.801047 10.820645 5.116054 -0.499388 O 10.021277 9.741087 3.579340 -0.545824 O 4.248396 0.205278 0.637692 -0.559866 O 4.834868 3.236795 10.708982 -0.588724 O 12.738096 8.308589 3.333644 -0.562979 O 11.281054 7.511788 1.898558 -0.528322 O 6.680552 2.595656 0.539414 -0.567323 O 5.192233 2.713360 2.147604 -0.572591 O 9.627793 1.840587 6.051932 -0.499408 O 8.407563 2.920145 7.588646 -0.545860 O 8.969547 3.043628 10.530294 -0.559878 O 13.593972 9.424437 0.459004 -0.588724 O 5.690744 4.352643 7.834342 -0.562973 O 7.147786 5.149444 9.269428 -0.528328 O 11.748288 10.065576 10.628572 -0.567348 O 13.236607 9.947872 9.020382 -0.572615 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 Eu 6.304208 0.527658 1.836129 1.346914 207.592694 0.57466181E+04 0.23254561E+06 24.409720 21.599108 0.568299 1.867703 0.999328 93.677766 252.918618 0.497187 0.304432 -1.274920 -0.025679 0.000010 0.020419 0.032808 0.091926 0.109248 0.074973 0.054614 0.138175 -0.119295 -0.073279 0.192575 27.359405 28.179562 -5.221834 -4.729005 30.992386 -3.598317 22.906268 0.005673 2 Eu 6.913735 2.721248 9.331857 1.346945 207.584456 0.57463367E+04 0.23253121E+06 24.409025 21.598531 0.568234 1.867695 0.999328 93.676090 252.911854 0.497196 0.304431 -1.274922 0.025658 0.000073 -0.020440 0.032804 0.091909 0.109243 0.074983 0.054567 0.138103 -0.119261 -0.073298 0.192560 27.358590 28.178686 -5.221583 -4.728831 30.991489 -3.598236 22.905594 0.005649 3 Cu 0.000000 0.000000 0.000000 0.688773 87.735235 0.12879512E+04 0.36867672E+05 16.527649 12.072414 1.631605 2.408388 0.995340 43.771179 108.805109 0.504243 0.424346 -1.141292 0.000001 0.000001 -0.000001 0.000001 -0.016652 -0.073245 0.012092 0.119280 0.023914 -0.066047 -0.045215 0.111262 21.864657 21.591746 1.876406 10.700295 23.342410 1.103472 20.659816 0.391518 4 Cu 1.234422 1.624453 5.583993 0.684969 92.553120 0.13095453E+04 0.37653306E+05 17.155005 12.187206 1.633250 2.404787 0.995282 44.066472 109.891816 0.500846 0.425323 -1.140292 -0.000003 0.000001 -0.000000 0.000003 0.009640 0.041686 0.002858 0.183906 -0.102689 -0.075357 -0.045472 0.120828 23.485307 12.026767 -1.474735 -7.389343 22.127962 1.119104 36.301193 0.651334 5 H 2.745969 4.241571 5.821871 0.106502 1.097345 0.78771688E+01 0.77727115E+02 1.816319 1.684962 -1.182237 2.326422 0.994850 3.652561 10.556196 0.459264 1.351579 -0.693071 0.034478 -0.008837 0.031213 0.047340 0.003168 0.011895 -0.001995 0.002396 -0.011691 -0.013633 0.001438 0.012195 1.869024 1.833171 -0.064946 0.504718 1.602207 -0.218289 2.171695 0.000933 6 H 13.555260 6.317230 4.871475 0.130876 0.975802 0.68024405E+01 0.64240897E+02 1.635685 1.532847 -0.908213 2.457576 0.999042 3.340233 9.224387 0.500720 1.295282 -0.705548 0.022190 0.026655 0.010525 0.036244 0.008406 0.009128 0.001603 0.003133 -0.007961 -0.011139 -0.002870 0.014010 1.673035 1.778711 0.433603 0.261843 1.732919 0.162140 1.507474 0.000735 7 H 10.534583 5.232628 2.515030 0.132588 1.023793 0.73508580E+01 0.70417312E+02 1.647188 1.561191 -1.159378 2.337886 0.996908 3.394860 9.285730 0.514232 1.243385 -0.716457 -0.026069 0.011040 -0.024630 0.037525 0.002777 0.009474 -0.003274 0.013493 -0.012982 -0.011731 -0.002169 0.013900 1.668310 1.659703 -0.060991 0.494894 1.456839 -0.126403 1.888387 0.000819 8 H 10.510566 3.212631 3.572639 0.096938 1.220776 0.91215646E+01 0.92320452E+02 1.862714 1.746755 -1.247101 2.282526 0.994438 3.670283 10.354317 0.482449 1.254371 -0.714135 -0.038194 -0.024185 -0.011773 0.046715 0.004281 0.013397 -0.005105 0.020807 -0.018589 -0.017239 -0.003128 0.020367 1.898600 1.879152 0.471927 0.230247 2.137139 0.181226 1.679510 0.000880 9 H 4.175682 7.371506 1.989018 0.102388 1.044716 0.75439247E+01 0.74091310E+02 1.789481 1.671546 -1.294015 2.266075 0.993944 3.826493 11.256046 0.449020 1.388898 -0.684164 -0.027749 0.023113 0.026857 0.045006 -0.002759 -0.008444 -0.002406 -0.007393 0.006206 -0.011375 0.003558 0.007818 1.833063 1.849162 -0.339814 -0.391402 1.862631 0.307814 1.787395 0.000767 10 H 4.376899 5.135662 2.450256 0.130846 1.024755 0.74565309E+01 0.71988880E+02 1.673392 1.592636 -1.192982 2.320710 0.996208 3.482834 9.696671 0.497336 1.275638 -0.708879 -0.015789 -0.017023 0.026742 0.035415 -0.000239 -0.007505 -0.002187 -0.003156 0.015569 -0.008556 -0.001103 0.009658 1.687140 1.599370 0.145301 -0.421814 1.579901 -0.258551 1.882149 0.000567 11 H 9.297792 8.064177 10.468870 0.134871 1.033023 0.76219132E+01 0.74155049E+02 1.705428 1.629263 -1.103977 2.371476 0.996554 3.462765 9.748628 0.482036 1.306019 -0.703154 0.023264 -0.020019 -0.023111 0.038420 -0.003352 -0.014421 0.003214 -0.002088 0.029191 -0.014644 -0.004544 0.019188 1.724727 1.798280 -0.292398 -0.216351 1.726254 0.228304 1.649646 0.000493 12 H 8.980421 10.288028 10.063472 0.100370 1.122048 0.83561680E+01 0.83654362E+02 1.835943 1.730005 -1.248844 2.286407 0.994439 3.757341 10.927095 0.455518 1.343133 -0.694367 0.028367 0.015231 -0.036975 0.049028 -0.001590 -0.019461 0.000536 -0.007891 0.023736 -0.021050 -0.000045 0.021096 1.871329 1.763043 0.191983 -0.259512 1.829434 -0.330127 2.021510 0.000699 13 H 15.682871 8.419661 5.346115 0.106503 1.097389 0.78775703E+01 0.77732186E+02 1.816373 1.685010 -1.182312 2.326384 0.994849 3.652671 10.556642 0.459255 1.351586 -0.693070 -0.034477 0.008838 -0.031211 0.047338 0.003168 0.011892 -0.001995 0.002392 -0.011689 -0.013631 0.001440 0.012191 1.869081 1.833227 -0.064946 0.504739 1.602252 -0.218296 2.171764 0.000946 14 H 4.873580 6.344002 6.296511 0.130886 0.975720 0.68017353E+01 0.64232648E+02 1.635609 1.532781 -0.908025 2.457676 0.999044 3.340066 9.223847 0.500724 1.295304 -0.705544 -0.022189 -0.026660 -0.010520 0.036246 0.008405 0.009129 0.001599 0.003120 -0.007976 -0.011144 -0.002862 0.014006 1.672956 1.778625 0.433574 0.261823 1.732838 0.162129 1.507405 0.000727 15 H 7.894257 7.428604 8.652956 0.132598 1.023676 0.73498159E+01 0.70405020E+02 1.647093 1.561106 -1.159143 2.338020 0.996910 3.394631 9.285032 0.514232 1.243425 -0.716449 0.026065 -0.011051 0.024633 0.037527 0.002778 0.009475 -0.003283 0.013476 -0.012986 -0.011737 -0.002156 0.013893 1.668212 1.659606 -0.060989 0.494851 1.456759 -0.126395 1.888271 0.000800 16 H 7.918274 9.448601 7.595347 0.096938 1.220795 0.91217485E+01 0.92322855E+02 1.862738 1.746777 -1.247131 2.282512 0.994437 3.670324 10.354491 0.482444 1.254377 -0.714134 0.038195 0.024185 0.011773 0.046716 0.004281 0.013397 -0.005105 0.020808 -0.018590 -0.017239 -0.003129 0.020368 1.898625 1.879177 0.471933 0.230253 2.137164 0.181230 1.679533 0.000871 17 H 3.504058 5.289726 9.178968 0.102387 1.044724 0.75439926E+01 0.74092149E+02 1.789490 1.671553 -1.294043 2.266061 0.993944 3.826507 11.256103 0.449019 1.388898 -0.684164 0.027747 -0.023114 -0.026858 0.045005 -0.002759 -0.008443 -0.002406 -0.007397 0.006214 -0.011375 0.003558 0.007817 1.833073 1.849173 -0.339818 -0.391406 1.862642 0.307817 1.787405 0.000753 18 H 14.051941 7.525570 8.717730 0.130846 1.024757 0.74565383E+01 0.71988873E+02 1.673385 1.592629 -1.193023 2.320691 0.996208 3.482823 9.696593 0.497341 1.275626 -0.708881 0.015789 0.017020 -0.026744 0.035415 -0.000239 -0.007503 -0.002187 -0.003153 0.015575 -0.008554 -0.001105 0.009659 1.687133 1.599362 0.145301 -0.421812 1.579894 -0.258550 1.882142 0.000569 19 H 9.131048 4.597055 0.699116 0.134873 1.033048 0.76221555E+01 0.74158079E+02 1.705461 1.629292 -1.104020 2.371454 0.996554 3.462827 9.748882 0.482030 1.306024 -0.703152 -0.023265 0.020016 0.023113 0.038420 -0.003353 -0.014421 0.003215 -0.002085 0.029199 -0.014643 -0.004547 0.019190 1.724760 1.798315 -0.292406 -0.216357 1.726287 0.228311 1.649678 0.000501 20 H 9.448419 2.373204 1.104514 0.100367 1.122052 0.83562042E+01 0.83654793E+02 1.835946 1.730008 -1.248855 2.286401 0.994439 3.757345 10.927102 0.455518 1.343131 -0.694367 -0.028366 -0.015232 0.036974 0.049028 -0.001590 -0.019460 0.000536 -0.007893 0.023737 -0.021050 -0.000044 0.021095 1.871332 1.763045 0.191985 -0.259514 1.829437 -0.330129 2.021514 0.000701 21 C 7.705093 10.120639 3.162774 0.003381 34.742029 0.43177609E+03 0.10123983E+05 9.351652 7.014209 0.019110 2.007799 0.999562 27.655513 79.152571 0.611340 0.427297 -1.058370 -0.045887 -0.004610 -0.005091 0.046398 -0.008000 -0.032167 -0.013298 -0.046585 -0.116932 -0.060386 0.015270 0.045116 10.903925 12.805774 0.315905 2.415871 5.276127 2.213520 14.629874 0.003406 22 C 7.418638 9.840837 1.848302 0.002819 35.881462 0.41658116E+03 0.96685835E+04 9.522523 6.846816 0.135556 2.051279 0.999626 27.201412 77.142996 0.625365 0.421997 -1.062999 -0.038131 0.002736 0.020984 0.043610 -0.003043 0.006981 -0.016730 -0.011966 -0.154037 -0.055119 0.019049 0.036070 11.566339 11.835832 -0.616673 -3.013818 5.540015 3.005729 17.323169 0.003438 23 C 8.952647 10.254933 4.012657 0.599300 24.322793 0.25872583E+03 0.54075723E+04 7.705462 5.741623 -0.219883 1.988103 0.998685 22.509693 63.477967 0.613314 0.477816 -1.015852 0.061035 0.013462 0.031420 0.069955 0.042835 -0.007704 -0.061525 -0.110743 -0.069540 -0.066846 -0.042716 0.109562 8.773749 11.054518 -1.677739 -1.269311 5.547719 2.271411 9.719009 -0.003876 24 C 2.993458 0.195599 0.610889 0.600042 22.888242 0.24233117E+03 0.50062827E+04 7.505777 5.582370 -0.005445 2.063023 0.999441 22.456707 63.939821 0.614810 0.482236 -1.008741 0.027230 -0.012516 -0.049774 0.058100 -0.001658 0.008087 -0.034696 -0.164507 -0.153727 -0.065215 -0.049958 0.115173 8.774323 12.150772 -0.375748 -1.561539 4.577214 1.301822 9.594983 -0.000878 25 C 12.886168 4.445686 5.148442 0.091221 25.577952 0.32414774E+03 0.71065653E+04 7.627744 6.068445 0.244003 2.101340 0.999805 25.714646 72.219522 0.655762 0.426033 -1.054403 -0.033761 -0.019957 -0.033674 0.051692 -0.018525 -0.013590 0.027279 0.066876 0.037032 -0.053112 0.006839 0.046273 8.347922 6.626102 1.652935 1.866990 10.653705 -2.153408 7.763959 0.000497 26 C 12.931584 5.694340 4.577757 -0.149021 30.860943 0.40949747E+03 0.94689724E+04 8.494565 6.729791 0.286677 2.075787 0.999784 28.504111 80.839752 0.638662 0.414747 -1.066998 -0.013514 -0.000623 -0.003780 0.014046 0.000693 -0.014802 0.018840 0.012620 -0.026256 -0.028252 0.005572 0.022680 9.320697 7.593832 0.968744 2.574586 11.300561 -3.027201 9.067700 0.005604 27 C 12.053120 6.022210 3.572639 0.058036 32.495784 0.39747496E+03 0.90693019E+04 8.864934 6.662031 0.078676 2.048676 0.999317 25.808307 71.325792 0.641073 0.418731 -1.070725 -0.005596 -0.026736 0.023614 0.036108 -0.013350 -0.019525 0.030820 0.043993 0.029910 -0.044513 -0.001861 0.046374 10.211963 7.429319 0.651360 2.485096 14.190906 -4.209993 9.015665 -0.003384 28 C 11.145549 5.058699 3.195161 -0.138535 30.054797 0.40599581E+03 0.93761008E+04 8.369649 6.720932 0.125395 2.024369 0.999693 28.510321 81.038300 0.635677 0.417223 -1.064476 0.003066 0.010719 0.011387 0.015936 -0.020288 -0.015174 0.006308 0.040327 0.004549 -0.029362 -0.006375 0.035737 9.089385 6.952897 1.502439 2.166241 12.366022 -2.525210 7.949236 0.005882 29 C 11.146278 3.842325 3.825035 0.086465 25.173628 0.32268625E+03 0.70745019E+04 7.563082 6.072369 0.166816 2.073798 0.999694 25.915364 73.051471 0.651964 0.428516 -1.051686 0.030580 0.012605 0.036268 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0.999638 28.868170 82.565955 0.628266 0.418331 -1.063229 0.007178 -0.006867 -0.011103 0.014898 0.010565 0.014526 -0.003518 0.021404 0.018376 -0.021422 -0.000844 0.022266 9.177046 6.836744 -1.626563 -2.585800 13.085951 -0.463077 7.608443 0.004512 33 C 5.639133 4.707537 0.923592 0.048064 32.641522 0.40678958E+03 0.93299443E+04 8.861245 6.719700 0.063251 2.040487 0.999286 26.020502 71.952157 0.641558 0.416257 -1.072979 -0.007411 0.032557 -0.006653 0.034046 0.018229 0.019403 0.014216 0.066637 0.027750 -0.044309 -0.002597 0.046906 10.163513 6.734255 -1.723101 -2.268640 16.001283 -1.415822 7.755000 -0.001950 34 C 8.743342 8.561376 11.026153 -0.138639 31.049808 0.43538930E+03 0.10270794E+05 8.673962 7.057676 -0.016574 1.980767 0.999102 29.154153 84.790468 0.605206 0.429019 -1.053106 0.002266 0.002392 0.014157 0.014535 0.008745 0.013586 0.020227 0.022521 0.031491 -0.027386 -0.004114 0.031501 9.400765 6.924555 -0.939086 -1.936614 13.509840 -1.592019 7.767899 0.004303 35 C 8.555536 9.897793 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11.281054 7.511788 1.898558 -0.528322 33.476910 0.53904373E+03 0.12955498E+05 8.240433 7.221631 0.423504 2.194553 0.996896 27.232547 71.370633 0.702422 0.362809 -1.136985 0.000801 -0.003724 0.010497 0.011167 -0.024770 0.011556 -0.004730 0.089030 0.136384 -0.073697 0.021760 0.051937 8.833762 7.800644 -1.487697 3.234027 8.658071 -2.377430 10.042570 0.058032 69 O 6.680552 2.595656 0.539414 -0.567323 34.255566 0.54797415E+03 0.13195654E+05 8.291064 7.227082 0.539836 2.227733 0.996072 27.431982 71.454182 0.711603 0.357435 -1.143716 -0.037717 0.002563 -0.018454 0.042068 -0.025320 0.015082 0.066828 0.069673 0.004466 -0.093140 0.039983 0.053157 8.946978 9.535562 -2.849438 -2.234688 10.661681 1.477499 6.643692 0.023028 70 O 5.192233 2.713360 2.147604 -0.572591 31.898064 0.49833903E+03 0.11729037E+05 7.863859 6.844822 0.643272 2.250347 0.998789 27.454437 70.899380 0.738139 0.352558 -1.146659 0.000020 0.004469 -0.018725 0.019251 0.052136 0.009761 -0.033189 0.044552 0.126891 -0.086400 0.030784 0.055616 8.404470 7.314143 1.964603 -2.897032 9.549556 -2.850245 8.349710 0.026719 71 O 9.627793 1.840587 6.051932 -0.499408 34.095216 0.50336319E+03 0.11916928E+05 8.378698 6.995897 0.464423 2.203988 0.996561 27.218989 71.274061 0.709556 0.364617 -1.133252 -0.036064 0.003074 0.020320 0.041509 0.002556 -0.048926 0.009755 -0.048233 0.011275 -0.062985 0.020896 0.042090 9.354773 7.514479 -0.886457 -2.308561 7.112070 3.151794 13.437771 0.074675 72 O 8.407563 2.920145 7.588646 -0.545860 37.778638 0.52746695E+03 0.12615728E+05 8.913849 7.107871 0.235591 2.125253 0.997323 27.468798 71.946872 0.712974 0.359182 -1.139203 0.031622 -0.009444 -0.034487 0.047733 -0.020378 -0.054366 -0.006762 -0.056288 -0.101935 -0.080742 0.026767 0.053976 10.052797 14.432027 -3.676541 -4.236013 7.302164 1.363108 8.424200 0.051141 73 O 8.969547 3.043628 10.530294 -0.559878 45.196018 0.66037576E+03 0.16759403E+05 10.261476 8.125998 -0.250065 1.974484 0.992954 28.364123 77.309165 0.643643 0.374967 -1.123519 0.023621 0.008025 0.009886 0.026834 -0.000170 -0.003416 -0.027028 -0.018052 -0.244506 -0.086945 0.031811 0.055134 11.998857 20.959012 -0.341983 -0.803605 6.821357 0.556328 8.216203 0.015269 74 O 13.593972 9.424437 0.459004 -0.588724 40.977198 0.66998323E+03 0.17035839E+05 9.549412 8.133695 -0.022618 2.035574 0.992949 28.793591 78.121281 0.650524 0.370291 -1.128961 -0.012371 -0.005705 -0.014375 0.019805 0.013115 0.051980 -0.003845 -0.065791 0.016500 -0.072624 0.030169 0.042455 10.637744 13.446517 0.413356 2.230674 7.158447 0.935604 11.308267 0.019030 75 O 5.690744 4.352643 7.834342 -0.562973 31.272576 0.50347439E+03 0.11897008E+05 7.791104 6.914150 0.704841 2.271086 0.998057 27.592479 71.725573 0.727971 0.356067 -1.142219 0.024191 0.013928 0.004185 0.028226 0.028794 -0.035425 0.051015 -0.009895 -0.080739 -0.082708 0.030231 0.052477 8.187309 8.091817 1.871669 1.195201 10.050193 0.444413 6.419917 0.043772 76 O 7.147786 5.149444 9.269428 -0.528328 33.475058 0.53900833E+03 0.12954655E+05 8.241039 7.222150 0.422940 2.194392 0.996896 27.229312 71.366125 0.702275 0.362885 -1.136906 -0.000756 0.003870 -0.010540 0.011253 -0.024437 0.011600 -0.004701 0.088684 0.135676 -0.073266 0.021530 0.051736 8.834431 7.801199 -1.487808 3.234286 8.658796 -2.377627 10.043297 0.057758 77 O 11.748288 10.065576 10.628572 -0.567348 34.257413 0.54801125E+03 0.13196734E+05 8.291192 7.227188 0.539815 2.227715 0.996072 27.433268 71.457382 0.711621 0.357421 -1.143730 0.037706 -0.002529 0.018429 0.042044 -0.025351 0.015131 0.066915 0.069736 0.004360 -0.093262 0.040054 0.053209 8.947118 9.535698 -2.849494 -2.234719 10.661882 1.477514 6.643776 0.023104 78 O 13.236607 9.947872 9.020382 -0.572615 31.898088 0.49833936E+03 0.11729002E+05 7.863666 6.844661 0.643388 2.250383 0.998789 27.455154 70.900221 0.738177 0.352541 -1.146677 -0.000038 -0.004440 0.018714 0.019234 0.052229 0.009812 -0.033227 0.044586 0.127045 -0.086536 0.030863 0.055673 8.404254 7.313971 1.964551 -2.896959 9.549269 -2.850164 8.349523 0.026799 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.103402 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 20572 The rms potential error without charges in kcal/mol is= 9.47781 The rms potential error with partial charges in kcal/mol is= 1.25510 The RRMSE value at monopole order= 0.13243 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.24417 The RRMSE value at monopole order with cloud penetration is= 0.13127 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.79462 The RRMSE value at dipole order= 0.08384 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.77412 The RRMSE value at dipole order with cloud penetration= 0.08168 ****************************************************** 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.