88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.767000 0.000000 0.000000 }, { 0.000000 11.231000 0.000000 }, { -0.317096 -5.615432 18.924394 }] Er 5.398047 8.880706 4.902175 2.145273 Er 4.435357 3.265239 14.022219 2.145174 Er 1.051857 -3.265138 14.022219 2.145274 Er 2.014547 2.350329 4.902175 2.145174 H 3.179965 9.156637 0.677493 0.137699 H 4.005902 0.491922 1.180882 0.106742 H 3.145433 0.358298 8.190478 0.142248 H 4.121297 -2.246171 8.065577 0.095228 H 4.019635 -0.510973 10.336504 0.118948 H 5.434338 -2.852638 10.029929 0.128462 H -0.113561 3.541200 18.246901 0.138583 H 5.827502 -5.123518 17.743512 0.104923 H -0.079029 5.973807 10.733916 0.139838 H 5.712107 3.369339 10.858817 0.095615 H 5.813769 5.104520 8.587890 0.117394 H 4.399066 2.762858 8.894465 0.128494 H 3.269939 -3.541069 18.246901 0.137699 H 2.444002 5.123646 17.743512 0.106743 H 3.304471 5.257270 10.733916 0.142248 H 2.328607 7.861739 10.858817 0.095228 H 2.430269 6.126541 8.587890 0.118948 H 1.015566 8.468206 8.894465 0.128462 H 6.563465 2.074368 0.677493 0.138582 H 0.622402 10.739086 1.180882 0.104924 H 6.528933 -0.358239 8.190478 0.139838 H 0.737797 2.246229 8.065577 0.095615 H 0.636135 0.511048 10.336504 0.117394 H 2.050838 2.852710 10.029929 0.128494 C 4.205671 9.499189 2.464713 0.660947 C 3.600211 9.830498 1.161201 -0.215872 C 3.635018 -0.181940 0.658947 -0.025023 C 3.022106 -0.624421 6.342700 0.752507 C 3.352099 -0.445843 7.770356 -0.280836 C 3.949914 -1.430799 8.480021 -0.024945 C 4.332552 -1.254467 9.875506 -0.041966 C 5.113700 -2.120375 10.507581 -0.213776 C 5.503254 -1.984475 11.934480 0.683290 C 5.627733 3.883739 16.459681 0.664649 C 6.233193 4.215058 17.763193 -0.219478 C 6.198386 5.433623 18.265447 -0.021673 C 0.044298 4.991102 12.581694 0.749330 C 6.481305 5.169669 11.154038 -0.276170 C 5.883490 4.184708 10.444373 -0.026355 C 5.500852 4.361030 9.048888 -0.040228 C 4.719704 3.495117 8.416813 -0.214089 C 4.330150 3.631007 6.989914 0.680566 C 2.244233 -3.883621 16.459681 0.660947 C 2.849693 -4.214930 17.763193 -0.215872 C 2.814886 -5.433492 18.265447 -0.025023 C 3.427798 6.239989 12.581694 0.752508 C 3.097805 6.061411 11.154038 -0.280837 C 2.499990 7.046367 10.444373 -0.024944 C 2.117352 6.870035 9.048888 -0.041967 C 1.336204 7.735943 8.416813 -0.213776 C 0.946650 7.600043 6.989914 0.683290 C 0.822171 1.731829 2.464713 0.664649 C 0.216711 1.400510 1.161201 -0.219478 C 0.251518 0.181945 0.658947 -0.021673 C 6.405606 0.624466 6.342700 0.749330 C -0.031401 0.445899 7.770356 -0.276170 C 0.566414 1.430860 8.480021 -0.026355 C 0.949052 1.254538 9.875506 -0.040228 C 1.730200 2.120451 10.507581 -0.214090 C 2.119754 1.984561 11.934480 0.680566 O 4.838266 -0.859160 3.117983 -0.675259 O 4.102986 8.340151 2.938958 -0.702037 O 3.362111 -1.668906 5.718952 -0.697450 O 2.407795 0.315612 5.809789 -0.687684 O 6.499024 -2.696519 12.277390 -0.795686 O 4.911569 -1.182579 12.676316 -0.611430 O 4.995138 4.756385 15.806411 -0.676615 O 5.730418 2.724698 15.985436 -0.703305 O 6.471293 3.946621 13.205442 -0.696067 O 0.658609 5.931138 13.114605 -0.685787 O 3.334380 2.918961 6.647004 -0.793912 O 4.921835 4.432898 6.248078 -0.610268 O 1.611638 6.474728 15.806411 -0.675259 O 2.346918 -2.724583 15.985436 -0.702038 O 3.087793 -3.946526 13.205442 -0.697451 O 4.042109 5.299956 13.114605 -0.687683 O -0.049120 8.312087 6.647004 -0.795686 O 1.538335 6.798147 6.248078 -0.611429 O 1.454766 0.859183 3.117983 -0.676616 O 0.719486 2.890870 2.938958 -0.703304 O -0.021389 1.668947 5.718952 -0.696067 O 5.791295 -0.315570 5.809789 -0.685787 O 3.115524 2.696607 12.277390 -0.793912 O 1.528069 1.182670 12.676316 -0.610267 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 Er 5.398047 8.880706 4.902175 2.145273 64.966875 0.12768965E+04 0.34870419E+05 10.429459 9.365587 3.104256 2.790747 0.998218 63.545561 133.228955 0.870681 0.257600 -1.352382 0.003131 -0.011864 0.026157 0.028892 0.098884 -0.174533 0.023444 -0.027328 -0.332211 -0.243112 0.045099 0.198013 11.504498 11.322976 -1.582587 3.394512 9.404911 -1.109656 13.785605 -0.000001 2 Er 4.435357 3.265239 14.022219 2.145174 64.960497 0.12768034E+04 0.34867367E+05 10.428558 9.365128 3.101767 2.789937 0.998261 63.546877 133.232280 0.870716 0.257593 -1.352385 -0.003455 -0.012291 -0.025585 0.028594 -0.098592 -0.174249 -0.023017 -0.028266 -0.331599 -0.242654 0.045071 0.197583 11.502791 11.319560 1.580416 3.392937 9.405512 1.107159 13.783302 0.000000 3 Er 1.051857 -3.265138 14.022219 2.145274 64.966758 0.12768936E+04 0.34870323E+05 10.429444 9.365575 3.104262 2.790750 0.998218 63.545528 133.228840 0.870682 0.257600 -1.352382 -0.003133 0.011866 -0.026158 0.028894 0.098884 -0.174533 0.023445 -0.027327 -0.332208 -0.243111 0.045099 0.198013 11.504481 11.322960 -1.582584 3.394504 9.404901 -1.109653 13.785581 -0.000000 4 Er 2.014547 2.350329 4.902175 2.145174 64.960461 0.12768026E+04 0.34867341E+05 10.428553 9.365124 3.101773 2.789939 0.998261 63.546875 133.232263 0.870716 0.257593 -1.352386 0.003453 0.012289 0.025583 0.028591 -0.098592 -0.174249 -0.023017 -0.028265 -0.331596 -0.242653 0.045070 0.197583 11.502785 11.319553 1.580416 3.392932 9.405511 1.107160 13.783291 0.000002 5 H 3.179965 9.156637 0.677493 0.137699 1.026565 0.77350069E+01 0.74351494E+02 1.615673 1.578517 -0.829457 2.499239 0.999711 3.131184 8.322235 0.527483 1.208006 -0.728395 -0.015589 -0.021307 -0.016106 0.030926 0.005882 0.008726 0.000293 -0.013045 0.014620 -0.014631 0.004054 0.010577 1.605543 1.514882 0.186444 0.204251 1.667276 0.168705 1.634471 -0.000000 6 H 4.005902 0.491922 1.180882 0.106742 1.112776 0.89935189E+01 0.91390243E+02 1.810682 1.782805 -1.171445 2.324967 0.994971 3.702197 10.726422 0.454806 1.325286 -0.699090 0.012413 0.025053 0.025339 0.037733 0.003984 0.005192 0.002382 -0.023431 0.004667 -0.014576 0.001975 0.012601 1.812487 1.746783 0.167148 0.235424 1.713444 0.182188 1.977232 -0.000001 7 H 3.145433 0.358298 8.190478 0.142248 0.854166 0.63573638E+01 0.60261998E+02 1.610791 1.571623 -1.392891 2.237467 0.993248 3.717404 11.002700 0.443495 1.456971 -0.671102 -0.002950 0.026684 0.014276 0.030406 -0.001543 0.005066 0.001776 -0.015558 0.008862 -0.011325 0.004223 0.007101 1.637351 1.509279 -0.223287 -0.058828 1.965899 0.198745 1.436873 0.000004 8 H 4.121297 -2.246171 8.065577 0.095228 1.108121 0.90298679E+01 0.92591545E+02 1.841001 1.812660 -1.449477 2.179306 0.992225 4.052495 12.107402 0.437758 1.364528 -0.688467 0.004637 -0.035069 -0.010950 0.037030 -0.007461 0.009152 0.001956 -0.023153 -0.027006 -0.018476 0.000182 0.018294 1.849177 1.665355 -0.098795 -0.014830 2.211044 0.125950 1.671133 0.000005 9 H 4.019635 -0.510973 10.336504 0.118948 0.901272 0.67153488E+01 0.63597111E+02 1.585452 1.550459 -0.978632 2.423191 0.998071 3.462055 9.764885 0.481786 1.342404 -0.695066 -0.012435 0.028737 0.022124 0.038340 -0.004560 -0.000392 0.005825 -0.011003 -0.003587 -0.007209 -0.003269 0.010478 1.598727 1.472663 -0.267621 -0.060934 1.880403 0.180454 1.443115 0.000003 10 H 5.434338 -2.852638 10.029929 0.128462 0.879149 0.65901077E+01 0.62412106E+02 1.587991 1.558362 -1.057652 2.391117 0.996881 3.515459 10.069786 0.468009 1.381896 -0.686794 0.009427 -0.024813 -0.016855 0.031443 -0.007446 0.005996 0.006161 -0.009116 0.021507 -0.015369 0.004290 0.011079 1.602428 1.544684 -0.247335 -0.080058 1.848379 0.121751 1.414222 0.000005 11 H -0.113561 3.541200 18.246901 0.138583 1.024442 0.77174936E+01 0.74159851E+02 1.615492 1.578415 -0.835641 2.497495 0.999657 3.127439 8.317835 0.526522 1.210590 -0.727823 0.015359 -0.021236 0.016223 0.030823 -0.005423 0.008649 -0.000282 -0.013171 0.014322 -0.014386 0.004105 0.010281 1.605355 1.514733 -0.186240 0.204091 1.667012 -0.168419 1.634321 0.000001 12 H 5.827502 -5.123518 17.743512 0.104923 1.116925 0.90355169E+01 0.91922673E+02 1.815188 1.786978 -1.172720 2.323803 0.994880 3.709551 10.753395 0.454276 1.325308 -0.699097 -0.012444 0.024948 -0.025772 0.037967 -0.004095 0.005428 -0.002634 -0.023717 0.003880 -0.014744 0.001715 0.013029 1.817018 1.750930 -0.168041 0.236574 1.717688 -0.183227 1.982435 -0.000001 13 H -0.079029 5.973807 10.733916 0.139838 0.856495 0.63764619E+01 0.60469022E+02 1.611780 1.572460 -1.389321 2.238822 0.993350 3.719552 10.999921 0.444163 1.454154 -0.671641 0.003252 0.027625 -0.015108 0.031654 0.001707 0.004937 -0.001525 -0.015596 0.009201 -0.011312 0.004431 0.006881 1.638395 1.510025 0.223641 -0.058989 1.967577 -0.199165 1.437583 0.000004 14 H 5.712107 3.369339 10.858817 0.095615 1.110623 0.90588439E+01 0.92983974E+02 1.845279 1.816734 -1.459562 2.174874 0.992130 4.060149 12.145399 0.436747 1.366285 -0.688091 -0.004436 -0.034872 0.010759 0.036763 0.007580 0.009163 -0.002041 -0.023123 -0.026923 -0.018528 0.000197 0.018331 1.853515 1.668994 0.099196 -0.014851 2.216715 -0.126317 1.674838 0.000005 15 H 5.813769 5.104520 8.587890 0.117394 0.905160 0.67486888E+01 0.63968538E+02 1.587416 1.552178 -0.971225 2.424628 0.998158 3.467193 9.771907 0.482685 1.338736 -0.695797 0.012436 0.028809 -0.022883 0.038836 0.004767 -0.000620 -0.005682 -0.011074 -0.005033 -0.007049 -0.003609 0.010658 1.600760 1.474274 0.268410 -0.061219 1.883317 -0.181128 1.444690 0.000003 16 H 4.399066 2.762858 8.894465 0.128494 0.881278 0.66082077E+01 0.62605646E+02 1.588027 1.558430 -1.050289 2.393199 0.996862 3.516911 10.064796 0.469088 1.378232 -0.687478 -0.009168 -0.024602 0.016787 0.031163 0.007678 0.005845 -0.006263 -0.009359 0.021131 -0.015511 0.004437 0.011073 1.602439 1.544735 0.247282 -0.080057 1.848262 -0.121722 1.414319 0.000005 17 H 3.269939 -3.541069 18.246901 0.137699 1.026560 0.77349540E+01 0.74350840E+02 1.615666 1.578510 -0.829454 2.499241 0.999711 3.131175 8.322196 0.527484 1.208004 -0.728396 0.015589 0.021307 0.016106 0.030926 0.005883 0.008726 0.000293 -0.013046 0.014619 -0.014631 0.004054 0.010577 1.605536 1.514875 0.186443 0.204249 1.667269 0.168704 1.634464 -0.000000 18 H 2.444002 5.123646 17.743512 0.106743 1.112772 0.89934747E+01 0.91389677E+02 1.810677 1.782801 -1.171441 2.324969 0.994971 3.702189 10.726390 0.454807 1.325285 -0.699090 -0.012413 -0.025053 -0.025339 0.037733 0.003984 0.005192 0.002382 -0.023431 0.004667 -0.014576 0.001975 0.012601 1.812481 1.746778 0.167148 0.235423 1.713440 0.182187 1.977226 -0.000001 19 H 3.304471 5.257270 10.733916 0.142248 0.854166 0.63573604E+01 0.60261958E+02 1.610790 1.571622 -1.392890 2.237467 0.993248 3.717403 11.002696 0.443495 1.456971 -0.671102 0.002950 -0.026684 -0.014276 0.030406 -0.001543 0.005066 0.001776 -0.015558 0.008862 -0.011325 0.004223 0.007102 1.637350 1.509279 -0.223287 -0.058828 1.965899 0.198745 1.436873 0.000005 20 H 2.328607 7.861739 10.858817 0.095228 1.108122 0.90298781E+01 0.92591674E+02 1.841002 1.812661 -1.449477 2.179306 0.992224 4.052497 12.107409 0.437758 1.364528 -0.688467 -0.004637 0.035069 0.010950 0.037030 -0.007461 0.009152 0.001956 -0.023153 -0.027006 -0.018476 0.000182 0.018294 1.849178 1.665356 -0.098795 -0.014830 2.211045 0.125951 1.671134 0.000005 21 H 2.430269 6.126541 8.587890 0.118948 0.901272 0.67153501E+01 0.63597121E+02 1.585452 1.550458 -0.978632 2.423191 0.998071 3.462055 9.764883 0.481786 1.342403 -0.695066 0.012435 -0.028737 -0.022124 0.038340 -0.004560 -0.000392 0.005825 -0.011003 -0.003587 -0.007209 -0.003269 0.010477 1.598727 1.472663 -0.267621 -0.060934 1.880402 0.180454 1.443115 0.000003 22 H 1.015566 8.468206 8.894465 0.128462 0.879148 0.65901058E+01 0.62412086E+02 1.587991 1.558362 -1.057652 2.391117 0.996881 3.515459 10.069787 0.468009 1.381896 -0.686794 -0.009427 0.024813 0.016855 0.031443 -0.007446 0.005996 0.006161 -0.009116 0.021507 -0.015369 0.004290 0.011079 1.602428 1.544684 -0.247335 -0.080058 1.848379 0.121751 1.414222 0.000005 23 H 6.563465 2.074368 0.677493 0.138582 1.024442 0.77174910E+01 0.74159804E+02 1.615490 1.578413 -0.835644 2.497493 0.999657 3.127439 8.317828 0.526523 1.210588 -0.727823 -0.015359 0.021236 -0.016223 0.030823 -0.005424 0.008649 -0.000281 -0.013171 0.014321 -0.014387 0.004105 0.010281 1.605354 1.514732 -0.186240 0.204091 1.667011 -0.168419 1.634319 0.000000 24 H 0.622402 10.739086 1.180882 0.104924 1.116922 0.90354867E+01 0.91922291E+02 1.815185 1.786975 -1.172717 2.323804 0.994880 3.709546 10.753377 0.454276 1.325308 -0.699097 0.012444 -0.024949 0.025772 0.037967 -0.004095 0.005428 -0.002634 -0.023717 0.003880 -0.014744 0.001715 0.013029 1.817015 1.750928 -0.168040 0.236573 1.717685 -0.183227 1.982432 -0.000001 25 H 6.528933 -0.358239 8.190478 0.139838 0.856495 0.63764570E+01 0.60468968E+02 1.611780 1.572459 -1.389321 2.238822 0.993350 3.719551 10.999920 0.444163 1.454155 -0.671641 -0.003252 -0.027625 0.015108 0.031654 0.001707 0.004938 -0.001525 -0.015596 0.009201 -0.011312 0.004431 0.006881 1.638395 1.510025 0.223641 -0.058989 1.967577 -0.199165 1.437583 0.000004 26 H 0.737797 2.246229 8.065577 0.095615 1.110623 0.90588439E+01 0.92983974E+02 1.845279 1.816734 -1.459561 2.174874 0.992130 4.060149 12.145399 0.436747 1.366285 -0.688091 0.004436 0.034872 -0.010759 0.036763 0.007580 0.009163 -0.002041 -0.023123 -0.026923 -0.018528 0.000197 0.018330 1.853515 1.668994 0.099196 -0.014851 2.216715 -0.126317 1.674838 0.000005 27 H 0.636135 0.511048 10.336504 0.117394 0.905162 0.67487014E+01 0.63968692E+02 1.587418 1.552180 -0.971227 2.424627 0.998158 3.467197 9.771923 0.482685 1.338736 -0.695797 -0.012436 -0.028809 0.022883 0.038836 0.004767 -0.000620 -0.005682 -0.011074 -0.005033 -0.007049 -0.003609 0.010658 1.600762 1.474275 0.268411 -0.061219 1.883319 -0.181128 1.444692 0.000003 28 H 2.050838 2.852710 10.029929 0.128494 0.881277 0.66082017E+01 0.62605578E+02 1.588027 1.558430 -1.050289 2.393199 0.996862 3.516910 10.064794 0.469087 1.378233 -0.687478 0.009168 0.024602 -0.016787 0.031163 0.007678 0.005845 -0.006263 -0.009359 0.021131 -0.015511 0.004437 0.011073 1.602438 1.544735 0.247282 -0.080057 1.848261 -0.121722 1.414319 0.000005 29 C 4.205671 9.499189 2.464713 0.660947 21.871003 0.24111276E+03 0.49749050E+04 7.396884 5.605411 -0.179843 2.002561 0.999624 22.164351 63.070812 0.607457 0.488682 -1.005385 -0.017884 -0.001483 0.024208 0.030134 -0.010325 -0.088091 0.041080 0.049655 -0.133956 -0.106939 -0.002109 0.109048 8.801113 5.861077 0.060859 3.126701 7.713297 -2.715154 12.828964 0.000015 30 C 3.600211 9.830498 1.161201 -0.215872 33.873831 0.43554840E+03 0.10227204E+05 9.141933 6.955378 0.266209 2.074112 0.998800 29.121893 83.211211 0.626252 0.416520 -1.065928 -0.010670 -0.010648 0.009978 0.018077 0.002655 -0.026592 0.020961 0.012787 -0.048309 -0.040661 0.008127 0.032534 10.994101 7.007132 -0.889287 3.716338 9.707726 -4.980717 16.267446 -0.000006 31 C 3.635018 -0.181940 0.658947 -0.025023 32.043738 0.41003020E+03 0.95647243E+04 9.065140 6.914579 -0.228198 1.921319 0.998813 28.488087 83.416328 0.600486 0.437267 -1.044140 -0.019619 0.000902 -0.019300 0.027535 -0.006567 -0.008081 0.010951 0.030871 0.026574 -0.023971 0.002266 0.021706 11.080802 7.186538 -1.134811 3.435297 9.237544 -5.323596 16.818325 -0.000004 32 C 3.022106 -0.624421 6.342700 0.752507 18.275641 0.21285226E+03 0.42981912E+04 6.711647 5.420089 -0.497414 1.922590 0.998621 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7.118039 -0.223740 1.910844 0.999166 29.189868 86.290404 0.591955 0.436821 -1.043808 -0.009356 0.013492 -0.034889 0.038559 -0.009386 -0.016348 0.004672 0.032355 -0.068015 -0.027682 -0.007364 0.035046 9.928882 7.647948 2.168906 3.504579 9.853297 3.366954 12.285402 0.000003 44 C 5.500852 4.361030 9.048888 -0.040228 30.512461 0.40098761E+03 0.92561633E+04 8.579562 6.751779 0.177284 2.054283 0.999724 27.822790 79.750825 0.622400 0.426321 -1.055958 0.011465 -0.006225 0.024116 0.027419 -0.021753 -0.016937 -0.000107 0.005330 -0.014913 -0.026411 -0.002999 0.029410 9.598478 8.133406 2.935868 3.687286 9.103489 2.872918 11.558538 0.000004 45 C 4.719704 3.495117 8.416813 -0.214089 34.730587 0.47575098E+03 0.11416475E+05 9.217412 7.254001 0.257157 2.062394 0.999095 29.655656 85.562388 0.615385 0.414770 -1.067429 -0.003697 -0.012816 0.001454 0.013418 -0.015734 -0.022966 0.006395 0.039961 -0.134860 -0.050738 -0.002914 0.053652 10.369809 8.960290 3.228500 4.011743 9.780762 3.198741 12.368376 -0.000007 46 C 4.330150 3.631007 6.989914 0.680566 20.733095 0.23687285E+03 0.49027495E+04 7.214075 5.667653 -0.541853 1.889581 0.998427 22.598106 66.017510 0.581914 0.508537 -0.987921 -0.036817 -0.031818 -0.028476 0.056380 -0.063676 -0.038992 0.030713 -0.046379 -0.223841 -0.089677 -0.027273 0.116950 7.930387 8.049233 2.939231 1.475043 7.388148 0.258519 8.353780 0.000016 47 C 2.244233 -3.883621 16.459681 0.660947 21.870997 0.24111268E+03 0.49749026E+04 7.396881 5.605409 -0.179844 2.002560 0.999624 22.164341 63.070763 0.607457 0.488681 -1.005385 0.017884 0.001482 -0.024208 0.030134 -0.010325 -0.088090 0.041080 0.049655 -0.133956 -0.106939 -0.002109 0.109047 8.801108 5.861074 0.060860 3.126698 7.713296 -2.715154 12.828955 0.000014 48 C 2.849693 -4.214930 17.763193 -0.215872 33.873825 0.43554839E+03 0.10227202E+05 9.141930 6.955377 0.266210 2.074112 0.998800 29.121884 83.211154 0.626252 0.416520 -1.065928 0.010670 0.010648 -0.009979 0.018078 0.002656 -0.026592 0.020961 0.012786 -0.048312 -0.040662 0.008128 0.032533 10.994098 7.007130 -0.889290 3.716335 9.707722 -4.980719 16.267442 -0.000005 49 C 2.814886 -5.433492 18.265447 -0.025023 32.043744 0.41003028E+03 0.95647263E+04 9.065142 6.914581 -0.228196 1.921320 0.998813 28.488081 83.416301 0.600485 0.437267 -1.044140 0.019619 -0.000902 0.019299 0.027535 -0.006567 -0.008081 0.010951 0.030870 0.026574 -0.023971 0.002266 0.021705 11.080805 7.186541 -1.134813 3.435299 9.237543 -5.323599 16.818332 -0.000004 50 C 3.427798 6.239989 12.581694 0.752508 18.275639 0.21285224E+03 0.42981908E+04 6.711647 5.420089 -0.497414 1.922590 0.998621 21.533372 62.554051 0.586047 0.517566 -0.981565 0.040343 0.014644 0.071021 0.082981 0.072374 -0.011324 -0.001292 0.068098 -0.117865 -0.061489 -0.038892 0.100381 7.300549 6.252361 -2.216662 1.387050 7.269110 -0.310020 8.380178 0.000021 51 C 3.097805 6.061411 11.154038 -0.280837 36.860605 0.54125881E+03 0.13454918E+05 9.674193 7.799669 -0.134488 1.927672 0.997918 31.524011 93.493621 0.584590 0.421482 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0.47574440E+03 0.11415481E+05 9.214320 7.250593 0.258093 2.062838 0.999087 29.653949 85.534829 0.616000 0.414386 -1.067751 -0.003717 0.013261 0.001936 0.013907 0.016980 -0.023643 -0.006772 0.039665 -0.133575 -0.050670 -0.003781 0.054451 10.367284 8.957973 -3.228171 4.011544 9.778058 -3.197861 12.365821 -0.000006 55 C 0.946650 7.600043 6.989914 0.683290 20.686186 0.23620844E+03 0.48852493E+04 7.201608 5.658365 -0.536137 1.891922 0.998443 22.562406 65.874017 0.582636 0.508297 -0.988101 -0.038257 0.032043 -0.029338 0.057888 0.063409 -0.038937 -0.030889 -0.045505 -0.222218 -0.089175 -0.027242 0.116417 7.916636 8.034415 -2.932504 1.472258 7.374763 -0.257465 8.340730 0.000016 56 C 0.822171 1.731829 2.464713 0.664649 21.799054 0.24019498E+03 0.49516228E+04 7.384152 5.597106 -0.185479 2.001592 0.999582 22.120122 62.933024 0.607474 0.489096 -1.005095 -0.017242 0.001464 0.024777 0.030221 0.010240 -0.086644 -0.042039 0.048521 -0.129121 -0.105490 -0.002130 0.107619 8.784274 5.851225 -0.061518 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9.234072 -1.701154 -1.929338 10.220834 2.523184 9.586068 -0.000007 68 O 2.407795 0.315612 5.809789 -0.687684 46.559388 0.73620251E+03 0.19178279E+05 10.362141 8.528789 0.011217 2.022181 0.995268 30.189228 83.079633 0.634578 0.370518 -1.128062 -0.003935 -0.110572 0.028992 0.114378 0.029668 0.004646 0.000086 0.057640 -0.166038 -0.055567 -0.013618 0.069184 11.596485 12.145902 -5.126841 3.272393 12.631157 -3.835180 10.012396 -0.000009 69 O 6.499024 -2.696519 12.277390 -0.795686 53.885579 0.80989365E+03 0.21575734E+05 11.290530 8.823269 0.331193 2.085438 0.997581 32.326595 89.536335 0.637832 0.360464 -1.137502 -0.094007 0.010460 -0.133152 0.163328 0.015343 -0.012183 -0.044940 -0.013064 -0.236526 -0.093722 0.024050 0.069672 13.234474 16.200116 -7.109730 4.480947 13.783714 -3.874783 9.719590 -0.000006 70 O 4.911569 -1.182579 12.676316 -0.611430 37.377257 0.64287782E+03 0.16269635E+05 8.994023 8.020715 0.170200 2.055997 0.997532 30.401772 83.810169 0.644952 0.375257 -1.118919 -0.015278 -0.000531 -0.035689 0.038825 0.039473 -0.121429 0.018444 -0.064342 -0.265823 -0.175256 0.064590 0.110666 9.349699 8.525554 -2.556884 -1.955256 10.947021 2.485163 8.576523 -0.000005 71 O 4.995138 4.756385 15.806411 -0.676615 38.641243 0.66978588E+03 0.17024613E+05 9.126215 8.074610 0.322687 2.114457 0.996839 30.057424 81.457927 0.660125 0.365038 -1.133330 0.060857 0.079529 0.059120 0.116291 -0.045883 -0.022857 -0.073951 0.046681 -0.057834 -0.107330 0.036923 0.070407 10.026406 8.786832 -1.865617 3.471403 7.375517 -1.394777 13.916869 -0.000007 72 O 5.730418 2.724698 15.985436 -0.703305 34.852502 0.55932822E+03 0.13609920E+05 8.401427 7.261870 0.526092 2.168968 0.999101 30.110128 80.209649 0.711960 0.353559 -1.140803 0.105365 0.000296 0.076125 0.129988 0.003692 -0.077125 0.028099 -0.064408 -0.073742 -0.102957 0.034405 0.068552 8.997446 5.762607 -0.432010 0.369724 11.477589 3.414090 9.752142 -0.000007 73 O 6.471293 3.946621 13.205442 -0.696067 39.911856 0.70936896E+03 0.18301739E+05 9.290515 8.342936 0.144845 2.062104 0.995470 30.263464 82.782702 0.645192 0.367957 -1.130438 0.131625 0.040769 -0.012309 0.138343 -0.034263 -0.032758 -0.019922 -0.006174 -0.093331 -0.063376 0.012532 0.050844 9.675944 9.230744 1.698592 -1.928493 10.215189 -2.521694 9.581899 -0.000008 74 O 0.658609 5.931138 13.114605 -0.685787 46.386919 0.73283361E+03 0.19065386E+05 10.329703 8.503634 0.022204 2.026240 0.995394 30.136138 82.832718 0.636255 0.370028 -1.128628 0.004076 -0.111307 -0.029922 0.115331 -0.030242 0.005104 0.000585 0.057631 -0.165229 -0.055394 -0.014077 0.069470 11.558670 12.105680 5.108164 3.259542 12.591640 3.821486 9.978690 -0.000008 75 O 3.334380 2.918961 6.647004 -0.793912 53.745956 0.80734537E+03 0.21489420E+05 11.268364 8.806621 0.339040 2.088241 0.997590 32.287500 89.369512 0.638778 0.360239 -1.137759 0.094921 0.011187 0.133988 0.164584 -0.014718 -0.011668 0.045814 -0.013775 -0.236408 -0.094128 0.024446 0.069681 13.207422 16.166999 7.094626 4.470603 13.755626 3.866163 9.699641 -0.000005 76 O 4.921835 4.432898 6.248078 -0.610268 37.301909 0.64120885E+03 0.16216351E+05 8.980376 8.008892 0.174816 2.057648 0.997543 30.373735 83.695876 0.645618 0.375126 -1.119052 0.014367 -0.001553 0.036238 0.039013 -0.038590 -0.122002 -0.018880 -0.064970 -0.267950 -0.176184 0.066000 0.110183 9.335111 8.512293 2.552274 -1.952955 10.929464 -2.481874 8.563576 -0.000004 77 O 1.611638 6.474728 15.806411 -0.675259 38.589462 0.66860957E+03 0.16986800E+05 9.116568 8.066374 0.386927 2.135285 0.997216 30.040761 81.386822 0.660620 0.364935 -1.133440 0.061156 -0.078268 0.058766 0.115410 0.045746 -0.023565 0.073527 0.045491 -0.059161 -0.107055 0.037169 0.069886 10.015279 8.778205 1.863721 3.466676 7.368521 1.393625 13.899110 -0.000007 78 O 2.346918 -2.724583 15.985436 -0.702038 34.801280 0.55826351E+03 0.13577431E+05 8.392860 7.254605 0.530002 2.170201 0.999151 30.090419 80.135532 0.712374 0.353525 -1.140840 0.105027 -0.001626 0.076470 0.129926 -0.003927 -0.077266 -0.028766 -0.065765 -0.072127 -0.103440 0.034318 0.069122 8.988236 5.757139 0.431172 0.368795 11.466014 -3.410916 9.741556 -0.000007 79 O 3.087793 -3.946526 13.205442 -0.697451 39.939430 0.70996941E+03 0.18320852E+05 9.294350 8.345753 0.142901 2.061622 0.995418 30.274364 82.816947 0.645175 0.367894 -1.130502 0.132017 -0.039961 -0.011990 0.138453 0.034844 -0.032112 0.019038 -0.005089 -0.093853 -0.062583 0.011024 0.051559 9.680326 9.234074 -1.701153 -1.929337 10.220836 2.523183 9.586067 -0.000007 80 O 4.042109 5.299956 13.114605 -0.687683 46.559385 0.73620241E+03 0.19178276E+05 10.362140 8.528788 0.011218 2.022181 0.995268 30.189226 83.079624 0.634578 0.370517 -1.128062 0.003935 0.110573 -0.028992 0.114378 0.029668 0.004646 0.000087 0.057640 -0.166038 -0.055567 -0.013617 0.069184 11.596485 12.145902 -5.126842 3.272394 12.631157 -3.835181 10.012395 -0.000008 81 O -0.049120 8.312087 6.647004 -0.795686 53.885552 0.80989318E+03 0.21575718E+05 11.290526 8.823266 0.331195 2.085439 0.997581 32.326588 89.536304 0.637832 0.360464 -1.137502 0.094007 -0.010460 0.133152 0.163328 0.015344 -0.012184 -0.044940 -0.013064 -0.236526 -0.093722 0.024049 0.069672 13.234468 16.200110 -7.109724 4.480948 13.783706 -3.874782 9.719589 -0.000005 82 O 1.538335 6.798147 6.248078 -0.611429 37.377111 0.64287457E+03 0.16269531E+05 8.993996 8.020692 0.170210 2.056001 0.997532 30.401719 83.809940 0.644954 0.375257 -1.118920 0.015278 0.000532 0.035688 0.038824 0.039473 -0.121429 0.018445 -0.064342 -0.265818 -0.175255 0.064590 0.110665 9.349671 8.525529 -2.556875 -1.955250 10.946986 2.485155 8.576498 -0.000005 83 O 1.454766 0.859183 3.117983 -0.676616 38.641251 0.66978610E+03 0.17024619E+05 9.126216 8.074612 0.322689 2.114458 0.996839 30.057429 81.457942 0.660125 0.365038 -1.133330 -0.060857 -0.079529 -0.059120 0.116291 -0.045883 -0.022857 -0.073952 0.046680 -0.057833 -0.107330 0.036923 0.070406 10.026408 8.786834 -1.865615 3.471405 7.375515 -1.394776 13.916875 -0.000007 84 O 0.719486 2.890870 2.938958 -0.703304 34.852215 0.55932245E+03 0.13609742E+05 8.401371 7.261823 0.526105 2.168972 0.999101 30.110049 80.209262 0.711964 0.353558 -1.140804 -0.105365 -0.000295 -0.076125 0.129988 0.003693 -0.077125 0.028096 -0.064415 -0.073743 -0.102958 0.034408 0.068550 8.997384 5.762571 -0.432007 0.369719 11.477513 3.414065 9.752068 -0.000006 85 O -0.021389 1.668947 5.718952 -0.696067 39.911812 0.70936799E+03 0.18301707E+05 9.290508 8.342930 0.144847 2.062104 0.995470 30.263448 82.782636 0.645192 0.367957 -1.130438 -0.131625 -0.040769 0.012309 0.138343 -0.034263 -0.032758 -0.019921 -0.006174 -0.093331 -0.063376 0.012532 0.050844 9.675936 9.230736 1.698590 -1.928490 10.215181 -2.521690 9.581890 -0.000008 86 O 5.791295 -0.315570 5.809789 -0.685787 46.386876 0.73283272E+03 0.19065356E+05 10.329695 8.503628 0.022206 2.026241 0.995394 30.136122 82.832649 0.636255 0.370028 -1.128628 -0.004076 0.111307 0.029922 0.115330 -0.030242 0.005104 0.000585 0.057631 -0.165228 -0.055393 -0.014077 0.069470 11.558662 12.105671 5.108159 3.259540 12.591630 3.821485 9.978684 -0.000008 87 O 3.115524 2.696607 12.277390 -0.793912 53.745911 0.80734450E+03 0.21489391E+05 11.268358 8.806616 0.339040 2.088242 0.997590 32.287485 89.369451 0.638779 0.360239 -1.137759 -0.094920 -0.011187 -0.133988 0.164584 -0.014718 -0.011668 0.045814 -0.013775 -0.236408 -0.094128 0.024446 0.069681 13.207414 16.166990 7.094620 4.470603 13.755616 3.866162 9.699637 -0.000005 88 O 1.528069 1.182670 12.676316 -0.610267 37.301791 0.64120623E+03 0.16216267E+05 8.980354 8.008873 0.174821 2.057650 0.997543 30.373694 83.695696 0.645619 0.375125 -1.119053 -0.014367 0.001552 -0.036237 0.039012 -0.038590 -0.122002 -0.018882 -0.064971 -0.267942 -0.176183 0.066001 0.110182 9.335087 8.512272 2.552266 -1.952950 10.929435 -2.481868 8.563556 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000031 The total net atomic charge of the unit cell is 0.000000 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= 47784 The rms potential error without charges in kcal/mol is= 7.55805 The rms potential error with partial charges in kcal/mol is= 1.50723 The RRMSE value at monopole order= 0.19942 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.51545 The RRMSE value at monopole order with cloud penetration is= 0.20051 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45402 The RRMSE value at dipole order= 0.06007 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43690 The RRMSE value at dipole order with cloud penetration= 0.05781 ****************************************************** 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.