45 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.746000 0.000000 0.000000 }, { 1.765764 9.584706 0.000000 }, { 1.765764 1.470177 9.471282 }] Eu 6.638764 1.564630 9.361036 1.326445 Eu 10.535992 4.809466 0.110246 1.326447 Eu 2.741536 10.208229 4.735641 1.326448 H 5.156965 5.511685 0.000000 0.154048 H 1.765764 4.918446 5.446461 0.154033 H 6.354799 0.624752 4.024821 0.154046 C 7.678997 6.384614 0.035517 0.582264 C 7.121214 4.985410 0.001989 0.173904 C 2.388898 7.368121 6.303612 0.582259 C 2.044188 6.864457 4.926108 0.173886 C 7.670218 1.016036 6.314030 0.582264 C 6.193113 0.937648 6.027619 0.173905 C 3.841546 3.189549 -0.035517 0.582263 C 5.318651 3.484595 -0.001989 0.173905 C 3.832767 0.455758 3.167670 0.582266 C 4.390550 0.703510 4.545174 0.173905 C 1.142630 3.695688 3.157252 0.582260 C 1.487340 5.134146 3.443663 0.173886 C 5.751493 4.797625 0.000000 -0.180518 C 7.498367 2.699532 0.000000 0.593425 C 1.765764 5.522979 4.740850 -0.180462 C 1.765764 7.299249 2.667587 0.593424 C 5.760271 0.734280 4.730432 -0.180518 C 4.013397 1.056102 6.803695 0.593425 N 7.995147 3.987087 0.006440 -0.397874 N 2.056256 7.750873 3.938917 -0.397862 N 5.369649 1.101623 7.054969 -0.397877 N 6.142115 2.444250 -0.006440 -0.397875 N 3.516617 0.852242 5.532365 -0.397876 N 1.475272 5.973690 2.416313 -0.397863 O 8.648576 8.792072 9.332622 -0.574420 O 8.910379 6.502660 0.260650 -0.559147 O 11.962768 6.590248 7.256517 -0.574424 O 2.848591 8.535537 6.385728 -0.559148 O 10.213500 10.282475 5.399199 -0.574423 O 8.009410 1.420977 7.455035 -0.559149 O 3.064028 4.142372 0.138660 -0.574423 O 5.268118 3.470110 9.210632 -0.559142 O 4.628952 0.484106 2.214765 -0.574420 O 4.367149 9.799889 3.085554 -0.559153 O 1.314760 2.873376 4.072083 -0.574423 O 10.428937 3.435477 2.016247 -0.559148 O 8.301178 1.735311 0.000000 -0.342847 O 1.765764 8.115571 1.714776 -0.342870 O 3.210586 1.204001 7.756506 -0.342847 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 6.638764 1.564630 9.361036 1.326445 253.540914 0.64257769E+04 0.26709973E+06 27.896084 23.060984 0.448614 1.826108 0.998716 95.230726 259.651868 0.474785 0.310357 -1.270184 -0.000002 -0.043961 0.051304 0.067563 0.012319 0.010554 -0.069088 0.404203 -0.361315 -0.201643 -0.061245 0.262888 32.874955 18.642505 -3.084959 -2.643036 41.090553 7.082465 38.891807 0.008751 2 Eu 10.535992 4.809466 0.110246 1.326447 253.542279 0.64258159E+04 0.26710180E+06 27.896193 23.061065 0.448606 1.826105 0.998716 95.230911 259.652703 0.474784 0.310357 -1.270183 0.043234 -0.007963 -0.051314 0.067570 0.083529 -0.066033 0.022896 -0.368883 -0.361314 -0.201642 -0.061243 0.262885 32.875090 39.254502 -6.882269 6.486416 20.478819 -3.882526 38.891947 0.008765 3 Eu 2.741536 10.208229 4.735641 1.326448 253.541985 0.64258058E+04 0.26710126E+06 27.896165 23.061042 0.448611 1.826106 0.998716 95.230882 259.652533 0.474784 0.310357 -1.270183 -0.043221 0.051929 0.000001 0.067562 -0.052441 0.092669 0.077158 -0.019320 0.687390 -0.201643 -0.061242 0.262885 32.875057 39.254469 5.353988 -7.795753 37.281711 -6.490758 22.088992 0.008778 4 H 5.156965 5.511685 0.000000 0.154048 1.031749 0.75347727E+01 0.72461402E+02 1.642946 1.572888 -1.283160 2.291061 0.996250 3.312851 9.011910 0.517265 1.231280 -0.719847 -0.024459 0.029377 0.000000 0.038227 -0.014573 0.002899 0.002414 -0.005370 -0.009748 -0.014464 -0.001980 0.016443 1.652351 1.777647 -0.299407 -0.014960 1.887964 -0.012456 1.291442 0.001323 5 H 1.765764 4.918446 5.446461 0.154033 1.031801 0.75352258E+01 0.72466731E+02 1.642989 1.572925 -1.283163 2.291049 0.996249 3.312933 9.012146 0.517265 1.231263 -0.719850 -0.000000 -0.024871 0.029030 0.038227 0.000816 0.000699 -0.015226 -0.000748 0.010201 -0.014464 -0.001981 0.016445 1.652395 1.295715 0.028082 0.024059 1.783708 -0.302960 1.877762 0.001327 6 H 6.354799 0.624752 4.024821 0.154046 1.031759 0.75348612E+01 0.72462451E+02 1.642955 1.572896 -1.283173 2.291054 0.996250 3.312867 9.011960 0.517264 1.231277 -0.719847 0.024459 -0.004506 -0.029030 0.038227 0.000630 -0.014846 0.003446 0.001280 0.010200 -0.014463 -0.001980 0.016444 1.652360 1.777657 -0.060709 -0.293572 1.301706 0.078547 1.877717 0.001325 7 C 7.678997 6.384614 0.035517 0.582264 23.396556 0.24367820E+03 0.49908527E+04 7.426948 5.483751 0.020604 2.071537 0.999335 21.814765 59.853987 0.646216 0.462775 -1.029442 0.024740 0.079974 -0.004908 0.083857 0.006773 -0.035474 0.003862 0.006969 0.334023 -0.066787 -0.051950 0.118737 8.606144 9.774129 -0.338492 0.994969 11.733129 -0.553808 4.311172 0.004060 8 C 7.121214 4.985410 0.001989 0.173904 30.630689 0.35845263E+03 0.79920337E+04 8.558414 6.360931 0.054609 2.042668 0.999206 25.064987 69.086446 0.648993 0.423293 -1.064929 0.001950 -0.067366 -0.003879 0.067506 -0.016000 -0.003842 -0.007198 0.015273 0.277831 -0.064456 -0.028579 0.093035 10.019595 11.847824 2.191932 -0.008696 13.878112 -0.130775 4.332850 -0.005996 9 C 2.388898 7.368121 6.303612 0.582259 23.396674 0.24367977E+03 0.49908919E+04 7.426960 5.483761 0.020605 2.071536 0.999335 21.814866 59.854276 0.646217 0.462774 -1.029443 0.011778 0.022988 0.079784 0.083861 -0.060416 -0.019600 0.015948 0.125898 -0.168955 -0.066788 -0.051956 0.118743 8.606155 4.828887 1.842321 0.499079 9.263169 -0.587261 11.726409 0.004060 10 C 2.044188 6.864457 4.926108 0.173886 30.631064 0.35845775E+03 0.79921775E+04 8.558492 6.360984 0.054585 2.042657 0.999206 25.065164 69.087097 0.648989 0.423294 -1.064928 -0.013580 0.004483 -0.065979 0.067511 -0.028230 -0.031349 -0.009703 0.112961 -0.144950 -0.064461 -0.028583 0.093045 10.019689 4.875185 1.612193 1.692983 11.490557 1.891912 13.693323 -0.006001 11 C 7.670218 1.016036 6.314030 0.582264 23.396580 0.24367837E+03 0.49908572E+04 7.426954 5.483755 0.020600 2.071535 0.999335 21.814778 59.854041 0.646216 0.462775 -1.029442 0.083134 -0.003341 0.010477 0.083858 -0.001437 0.007884 -0.059100 -0.153160 -0.120394 -0.066788 -0.051952 0.118740 8.606152 11.548221 -0.462117 -0.601563 4.771101 1.884139 9.499133 0.004064 12 C 6.193113 0.937648 6.027619 0.173905 30.630775 0.35845381E+03 0.79920659E+04 8.558424 6.360937 0.054604 2.042665 0.999206 25.065038 69.086592 0.648993 0.423292 -1.064929 -0.065899 -0.001667 0.014551 0.067507 -0.009558 -0.010892 -0.021468 -0.148034 -0.089259 -0.064455 -0.028579 0.093034 10.019608 14.592619 0.130006 1.686285 4.497445 1.045199 10.968758 -0.005996 13 C 3.841546 3.189549 -0.035517 0.582263 23.396569 0.24367832E+03 0.49908553E+04 7.426949 5.483752 0.020601 2.071536 0.999335 21.814768 59.853986 0.646217 0.462775 -1.029442 -0.083133 -0.009840 0.004909 0.083857 0.007571 -0.002629 -0.035586 -0.001684 0.334019 -0.066787 -0.051949 0.118736 8.606146 11.548209 -0.665326 -0.364377 9.959056 1.078840 4.311172 0.004057 14 C 5.318651 3.484595 -0.001989 0.173905 30.630703 0.35845290E+03 0.79920411E+04 8.558418 6.360933 0.054607 2.042667 0.999206 25.064987 69.086450 0.648992 0.423293 -1.064929 0.065898 -0.014122 0.003879 0.067506 -0.012229 -0.007775 -0.002475 -0.025673 0.277830 -0.064456 -0.028579 0.093034 10.019599 14.592601 1.686273 -0.130188 11.133346 0.015142 4.332851 -0.005998 15 C 3.832767 0.455758 3.167670 0.582266 23.396558 0.24367821E+03 0.49908534E+04 7.426951 5.483754 0.020602 2.071536 0.999335 21.814774 59.854040 0.646216 0.462776 -1.029442 -0.024741 -0.007417 -0.079781 0.083858 -0.034016 0.012134 -0.022163 -0.160690 -0.168951 -0.066788 -0.051953 0.118741 8.606146 9.774134 0.931272 -0.487109 4.317911 0.597218 11.726394 0.004066 16 C 4.390550 0.703510 4.545174 0.173905 30.630745 0.35845347E+03 0.79920566E+04 8.558419 6.360934 0.054607 2.042666 0.999206 25.065029 69.086561 0.648993 0.423292 -1.064929 -0.001950 0.014166 0.065975 0.067507 -0.006251 -0.015221 -0.029072 -0.125649 -0.144932 -0.064455 -0.028579 0.093034 10.019600 11.847830 0.327623 2.167324 4.517787 1.322180 13.693184 -0.005994 17 C 1.142630 3.695688 3.157252 0.582260 23.396646 0.24367932E+03 0.49908803E+04 7.426952 5.483755 0.020607 2.071537 0.999335 21.814853 59.854219 0.646218 0.462774 -1.029443 -0.011779 -0.082366 -0.010478 0.083862 -0.028635 -0.056695 0.018460 0.142085 -0.120394 -0.066788 -0.051956 0.118743 8.606146 4.828881 0.775760 1.743964 11.490419 -0.932989 9.499138 0.004060 18 C 1.487340 5.134146 3.443663 0.173886 30.631077 0.35845803E+03 0.79921852E+04 8.558494 6.360986 0.054584 2.042657 0.999206 25.065164 69.087094 0.648988 0.423294 -1.064928 0.013579 0.064511 -0.014551 0.067512 -0.035308 -0.023087 -0.006822 0.131520 -0.089272 -0.064461 -0.028584 0.093045 10.019691 4.875187 1.920242 1.333432 14.215031 1.469014 10.968856 -0.006002 19 C 5.751493 4.797625 0.000000 -0.180518 32.516133 0.42574938E+03 0.99526472E+04 8.818496 6.894982 0.013860 1.981571 0.999518 29.234689 83.683416 0.625717 0.418739 -1.063203 -0.000090 0.000108 -0.000000 0.000140 -0.015710 0.010936 0.009106 -0.005788 0.283639 -0.064520 -0.031299 0.095820 9.868274 13.080676 2.742307 -0.148681 12.070241 -0.123791 4.453906 0.198049 20 C 7.498367 2.699532 0.000000 0.593425 23.806967 0.25426860E+03 0.52790176E+04 7.598794 5.664871 -0.160097 2.011064 0.999379 21.970606 61.281256 0.623343 0.473280 -1.020661 -0.001620 0.001946 0.000000 0.002531 -0.000639 0.009506 0.007915 -0.000235 0.320447 -0.055003 -0.052759 0.107761 8.683488 10.807166 -0.738490 0.071744 11.079276 0.059734 4.164022 -0.020479 21 C 1.765764 5.522979 4.740850 -0.180462 32.514852 0.42572865E+03 0.99520339E+04 8.818233 6.894785 0.013904 1.981590 0.999518 29.234019 83.680748 0.625730 0.418736 -1.063206 -0.000000 -0.000089 0.000103 0.000136 -0.017852 -0.015294 -0.014672 0.140721 -0.131612 -0.064520 -0.031300 0.095820 9.867966 4.971501 1.767545 1.514345 12.704185 2.499486 11.928212 0.198120 22 C 1.765764 7.299249 2.667587 0.593424 23.807098 0.25426993E+03 0.52790521E+04 7.598819 5.664884 -0.160100 2.011061 0.999379 21.970673 61.281470 0.623343 0.473280 -1.020661 -0.000000 -0.001646 0.001921 0.002530 -0.019655 -0.016839 0.000971 0.155178 -0.155783 -0.055018 -0.052759 0.107777 8.683522 4.541872 1.111868 0.952595 10.610184 -0.928716 10.898509 -0.020497 23 C 5.760271 0.734280 4.730432 -0.180518 32.516221 0.42575080E+03 0.99526843E+04 8.818486 6.894973 0.013875 1.981574 0.999518 29.234780 83.683568 0.625721 0.418737 -1.063205 0.000090 -0.000016 -0.000106 0.000140 0.008397 -0.017202 -0.012379 -0.144194 -0.131601 -0.064517 -0.031294 0.095812 9.868261 13.080654 0.273715 2.732646 4.595569 1.036461 11.928561 0.198037 24 C 4.013397 1.056102 6.803695 0.593425 23.806999 0.25426893E+03 0.52790271E+04 7.598804 5.664876 -0.160103 2.011061 0.999379 21.970628 61.281360 0.623342 0.473281 -1.020660 0.001620 -0.000298 -0.001923 0.002532 0.009294 -0.002090 -0.016726 -0.158972 -0.155767 -0.055003 -0.052758 0.107760 8.683500 10.807182 -0.042379 -0.740754 4.344836 1.105089 10.898484 -0.020484 25 N 7.995147 3.987087 0.006440 -0.397874 41.340844 0.58998524E+03 0.14642763E+05 9.793417 7.782427 0.253061 2.081208 0.998626 29.528749 81.133435 0.641068 0.384964 -1.109613 -0.139146 -0.005992 0.001309 0.139281 -0.033968 -0.008441 -0.011485 -0.158326 0.283556 -0.133894 0.037307 0.096586 10.968745 11.095738 0.373829 0.234427 16.341665 -0.206788 5.468833 0.127143 26 N 2.056256 7.750873 3.938917 -0.397862 41.340612 0.58998048E+03 0.14642608E+05 9.793351 7.782373 0.253097 2.081219 0.998626 29.528691 81.133028 0.641073 0.384962 -1.109615 -0.024852 -0.136918 -0.006118 0.139290 -0.051147 -0.025937 -0.028038 0.192171 0.110546 -0.133899 0.037304 0.096595 10.968672 5.943276 1.238197 1.487357 10.814282 0.065028 16.148457 0.127172 27 N 5.369649 1.101623 7.054969 -0.397877 41.341053 0.58998901E+03 0.14642881E+05 9.793448 7.782451 0.253056 2.081205 0.998626 29.528848 81.133784 0.641067 0.384964 -1.109613 -0.031104 -0.019531 -0.134354 0.139284 -0.021866 -0.057273 -0.036793 -0.073239 -0.307331 -0.133894 0.037309 0.096585 10.968781 16.302738 -0.248787 -0.553818 5.683403 1.114202 10.920203 0.127131 28 N 6.142115 2.444250 -0.006440 -0.397875 41.340902 0.58998661E+03 0.14642806E+05 9.793426 7.782436 0.253056 2.081206 0.998626 29.528773 81.133518 0.641067 0.384964 -1.109613 0.031103 0.135758 -0.001309 0.139281 -0.059949 -0.012824 -0.006221 0.123722 0.283557 -0.133894 0.037307 0.096586 10.968754 16.302692 -0.585429 -0.160893 11.134732 0.268015 5.468838 0.127140 29 N 3.516617 0.852242 5.532365 -0.397876 41.340943 0.58998676E+03 0.14642811E+05 9.793430 7.782436 0.253062 2.081208 0.998626 29.528803 81.133618 0.641068 0.384964 -1.109613 0.139148 -0.000373 0.006122 0.139283 -0.013551 -0.032272 -0.020433 -0.215984 0.110574 -0.133892 0.037308 0.096584 10.968761 11.095758 0.288996 0.333450 5.661966 1.450970 16.148560 0.127137 30 N 1.475272 5.973690 2.416313 -0.397863 41.340665 0.58998183E+03 0.14642650E+05 9.793360 7.782382 0.253096 2.081218 0.998626 29.528710 81.133103 0.641073 0.384962 -1.109615 0.024852 0.027047 0.134359 0.139290 -0.033476 -0.046563 -0.049660 0.052872 -0.307349 -0.133900 0.037305 0.096595 10.968682 5.943283 1.659681 0.995405 16.042679 -0.746536 10.920083 0.127171 31 O 8.648576 8.792072 9.332622 -0.574420 35.993211 0.48743190E+03 0.11371709E+05 8.483083 6.697205 0.778851 2.305501 0.998936 26.836790 68.265256 0.760834 0.345068 -1.156615 0.047464 -0.032738 0.000135 0.057660 -0.045733 -0.013320 -0.001615 -0.014201 0.102576 -0.064646 0.024295 0.040351 9.776917 8.059629 -4.351187 0.762773 15.520371 -1.499301 5.750749 0.042665 32 O 8.910379 6.502660 0.260650 -0.559147 34.748822 0.52272918E+03 0.12463036E+05 8.397849 7.058922 0.453821 2.193963 0.998199 27.470432 71.627164 0.718667 0.357463 -1.141596 -0.033807 0.043696 -0.015714 0.057439 -0.012273 -0.003749 -0.001074 0.144138 0.111058 -0.091631 0.036308 0.055323 9.238278 14.576877 -0.286798 2.020234 6.869007 0.097163 6.268950 0.041739 33 O 11.962768 6.590248 7.256517 -0.574424 35.993435 0.48743538E+03 0.11371811E+05 8.483114 6.697228 0.778840 2.305496 0.998936 26.836891 68.265589 0.760833 0.345068 -1.156615 0.003791 0.047563 -0.032371 0.057658 -0.028991 -0.015926 -0.040951 0.038755 -0.025419 -0.064662 0.024301 0.040361 9.776954 5.640046 0.532085 -0.749014 7.945736 -4.353057 15.745080 0.042639 34 O 2.848591 8.535537 6.385728 -0.559148 34.748796 0.52272866E+03 0.12463016E+05 8.397824 7.058902 0.453857 2.193974 0.998199 27.470485 71.627187 0.718671 0.357461 -1.141598 -0.014803 -0.031648 0.045587 0.057436 -0.001679 -0.022123 -0.007671 -0.022545 -0.261805 -0.091648 0.036317 0.055332 9.238248 7.279514 3.296687 0.073013 13.609818 -0.616719 6.825412 0.041702 35 O 10.213500 10.282475 5.399199 -0.574423 35.993335 0.48743379E+03 0.11371764E+05 8.483097 6.697215 0.778845 2.305498 0.998936 26.836848 68.265422 0.760834 0.345068 -1.156615 -0.023597 0.008203 0.051966 0.057659 -0.010898 -0.044113 -0.018515 -0.056092 -0.007714 -0.064649 0.024297 0.040352 9.776935 13.724919 -2.147989 -5.126080 6.157074 1.595819 9.448813 0.042660 36 O 8.009410 1.420977 7.455035 -0.559149 34.748624 0.52272554E+03 0.12462925E+05 8.397806 7.058889 0.453855 2.193975 0.998199 27.470381 71.626895 0.718670 0.357462 -1.141597 0.036849 -0.021841 -0.038266 0.057438 0.000468 0.014316 -0.000875 -0.126570 0.161643 -0.091636 0.036311 0.055325 9.238229 7.019785 0.625670 1.021535 7.057785 3.112907 13.637117 0.041731 37 O 3.064028 4.142372 0.138660 -0.574423 35.993366 0.48743431E+03 0.11371780E+05 8.483107 6.697222 0.778845 2.305498 0.998936 26.836847 68.265457 0.760833 0.345068 -1.156615 0.023597 -0.052610 -0.000135 0.057660 -0.045262 -0.004002 -0.012807 -0.019327 0.102572 -0.064646 0.024296 0.040350 9.776947 13.724936 -5.394899 -1.336295 9.855141 1.021792 5.750764 0.042664 38 O 5.268118 3.470110 9.210632 -0.559142 34.748504 0.52272329E+03 0.12462860E+05 8.397802 7.058885 0.453851 2.193975 0.998199 27.470275 71.626641 0.718668 0.357463 -1.141596 -0.036850 0.041164 0.015713 0.057440 0.014216 -0.001735 -0.003492 -0.143416 0.111052 -0.091627 0.036306 0.055321 9.238225 7.019778 1.105414 0.461574 14.425978 1.969182 6.268918 0.041751 39 O 4.628952 0.484106 2.214765 -0.574420 35.993207 0.48743177E+03 0.11371704E+05 8.483077 6.697201 0.778852 2.305501 0.998936 26.836805 68.265276 0.760835 0.345068 -1.156615 -0.047463 0.004888 0.032371 0.057659 -0.020178 -0.043149 -0.008238 -0.056862 -0.025402 -0.064648 0.024296 0.040352 9.776909 8.059629 0.086326 -4.416694 5.526097 0.052059 15.745003 0.042660 40 O 4.367149 9.799889 3.085554 -0.559153 34.748953 0.52273159E+03 0.12463106E+05 8.397857 7.058928 0.453824 2.193963 0.998199 27.470527 71.627401 0.718668 0.357462 -1.141597 0.033807 0.008825 -0.045587 0.057437 -0.005587 -0.011552 -0.020365 0.019867 -0.261782 -0.091641 0.036313 0.055328 9.238287 14.576892 1.952334 -0.593285 6.312527 0.183544 6.825442 0.041721 41 O 1.314760 2.873376 4.072083 -0.574423 35.993365 0.48743400E+03 0.11371770E+05 8.483102 6.697217 0.778842 2.305497 0.998936 26.836868 68.265498 0.760833 0.345068 -1.156615 -0.003791 0.024692 -0.051965 0.057658 -0.020184 -0.026206 -0.040034 0.044657 -0.007712 -0.064662 0.024301 0.040361 9.776940 5.640038 -0.658535 0.640677 14.241951 -5.330382 9.448831 0.042640 42 O 10.428937 3.435477 2.016247 -0.559148 34.748744 0.52272760E+03 0.12462984E+05 8.397813 7.058893 0.453859 2.193975 0.998199 27.470473 71.627124 0.718672 0.357461 -1.141598 0.014803 -0.040194 0.038266 0.057436 -0.022118 0.001734 0.014239 0.118609 0.161660 -0.091648 0.036317 0.055331 9.238236 7.279502 0.577820 3.246470 6.798071 0.440630 13.637134 0.041702 43 O 8.301178 1.735311 0.000000 -0.342847 27.390895 0.36905702E+03 0.80387595E+04 7.132781 5.869782 0.955151 2.399393 0.999684 24.333036 59.982926 0.803210 0.350092 -1.151412 -0.013439 0.016141 0.000000 0.021003 -0.074158 0.058474 0.048685 -0.027325 0.276412 -0.145806 0.029337 0.116468 7.922474 8.692324 -3.551845 0.162384 10.001021 0.135200 5.074077 0.360159 44 O 1.765764 8.115571 1.714776 -0.342870 27.391568 0.36906833E+03 0.80390634E+04 7.132868 5.869849 0.955173 2.399396 0.999683 24.333449 59.984066 0.803210 0.350089 -1.151415 0.000000 -0.013658 0.015942 0.020992 0.014107 0.012086 -0.085914 0.186091 -0.132749 -0.145849 0.029357 0.116492 7.922575 5.207698 0.257633 0.220727 8.715786 -3.634917 9.844241 0.360100 45 O 3.210586 1.204001 7.756506 -0.342847 27.390938 0.36905768E+03 0.80387783E+04 7.132793 5.869791 0.955142 2.399391 0.999683 24.333026 59.982938 0.803208 0.350092 -1.151411 0.013439 -0.002476 -0.015950 0.021003 0.046404 -0.082247 0.027515 -0.163688 -0.132696 -0.145799 0.029337 0.116462 7.922489 8.692342 -0.384347 -3.534729 5.230990 0.875628 9.844135 0.360165 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.900985 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= 26195 The rms potential error without charges in kcal/mol is= 2.24322 The rms potential error with partial charges in kcal/mol is= 0.57883 The RRMSE value at monopole order= 0.25804 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.56187 The RRMSE value at monopole order with cloud penetration is= 0.25048 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28347 The RRMSE value at dipole order= 0.12637 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27487 The RRMSE value at dipole order with cloud penetration= 0.12254 ****************************************************** 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.