176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.374900 0.000000 0.000000 }, { 0.000000 13.898300 0.000000 }, { 0.000000 -3.028959 17.688537 }] Eu 7.791446 3.385615 12.532505 1.246216 Eu 7.573470 3.796615 6.087156 1.317083 Eu 2.603996 -0.979903 14.000300 1.246206 Eu 2.386020 1.638055 2.757112 1.317073 Eu 2.583454 7.483726 5.156032 1.246211 Eu 2.801430 7.072726 11.601381 1.317076 Eu 7.770904 11.849244 3.688237 1.246216 Eu 7.988880 9.231286 14.931425 1.317089 H 6.295489 7.296670 9.008772 0.111408 H 10.182964 7.160114 9.408533 0.124576 H 5.050501 6.061266 16.393736 0.120343 H 3.588678 2.481826 15.886075 0.120504 H 5.716570 0.639839 10.061240 0.128566 H 3.685164 0.136442 6.767634 0.114940 H 1.108039 9.007342 17.524034 0.111408 H 4.995514 9.143898 17.124273 0.124577 H 10.237951 10.242745 10.139069 0.120344 H 8.776128 -0.076114 10.646730 0.120505 H 0.529120 1.765872 16.471566 0.128565 H 8.872614 5.298229 2.076634 0.114941 H 4.079411 3.572671 8.679765 0.111409 H 0.191936 3.709227 8.280004 0.124577 H 5.324399 4.808075 1.294801 0.120344 H 6.786222 8.387515 1.802462 0.120505 H 4.658330 10.229502 7.627297 0.128565 H 6.689736 10.732899 10.920903 0.114940 H 9.266861 1.861999 0.164503 0.111408 H 5.379386 1.725443 0.564264 0.124576 H 0.136949 0.626596 7.549468 0.120345 H 1.598772 10.945455 7.041807 0.120506 H 9.845780 9.103469 1.216971 0.128567 H 1.502286 5.571112 15.611903 0.114940 C 6.930433 5.886467 10.296497 0.097372 C 7.061157 6.929954 9.389075 0.032999 C 9.332223 6.854015 9.629640 0.029975 C 9.186974 5.828471 10.545906 0.092777 C 5.606596 5.303563 10.770550 0.556552 C -0.035275 5.156156 11.249910 0.581244 C 5.965567 5.024529 14.948583 0.090069 C 5.057764 5.239035 15.960367 0.021327 C 4.193535 3.150492 15.657893 0.026701 C 5.084738 2.932672 14.624882 0.105405 C 6.991645 5.996462 14.483374 0.574366 C 5.122088 1.693007 13.772295 0.563381 C 6.334914 1.797429 8.552408 0.087990 C 5.558871 0.841748 9.166200 0.027798 C 4.359533 0.560255 7.246994 0.026400 C 5.087851 1.537086 6.631433 0.085769 C 7.459553 2.572978 9.201577 0.564680 C 4.861678 2.070893 5.242882 0.582575 C 1.742983 10.417544 16.236308 0.097376 C 1.873707 9.374057 17.143730 0.033008 C 4.144773 9.449997 16.903166 0.029982 C 3.999524 10.475541 15.986900 0.092779 C 0.419146 11.000449 15.762255 0.556551 C 5.152175 11.147856 15.282896 0.581244 C 0.778118 11.279482 11.584223 0.090071 C 10.245214 11.064976 10.572439 0.021327 C 9.380985 -0.744781 10.874913 0.026702 C 10.272188 -0.526960 11.907923 0.105406 C 1.804195 10.307550 12.049431 0.574368 C 10.309538 0.712705 12.760511 0.563383 C 1.147464 3.637241 0.291861 0.087992 C 0.371421 1.563963 17.366606 0.027797 C 9.546983 4.874415 1.597275 0.026399 C 10.275301 3.897584 2.212836 0.085768 C 2.272103 -0.167267 17.331229 0.564678 C 10.049128 3.363777 3.601386 0.582579 C 3.444467 4.982874 7.392040 0.097373 C 3.313743 3.939387 8.299462 0.032995 C 1.042677 4.015326 8.058897 0.029969 C 1.187926 5.040870 7.142631 0.092779 C 4.768304 5.565778 6.917987 0.556550 C 0.035275 5.713185 6.438627 0.581243 C 4.409333 5.844812 2.739954 0.090069 C 5.317136 5.630306 1.728170 0.021326 C 6.181365 7.718849 2.030644 0.026702 C 5.290162 7.936669 3.063655 0.105405 C 3.383255 4.872879 3.205163 0.574366 C 5.252812 9.176334 3.916242 0.563384 C 4.039986 9.071912 9.136129 0.087992 C 4.816029 10.027593 8.522337 0.027799 C 6.015367 10.309086 10.441543 0.026401 C 5.287049 9.332255 11.057104 0.085769 C 2.915347 8.296363 8.486960 0.564676 C 5.513222 8.798448 12.445655 0.582576 C 8.631917 0.451797 1.452229 0.097374 C 8.501193 1.495284 0.544807 0.033003 C 6.230127 1.419344 0.785371 0.029977 C 6.375376 0.393800 1.701637 0.092778 C 9.955754 -0.131108 1.926282 0.556551 C 5.222725 -0.278515 2.405641 0.581238 C 9.596783 -0.410141 6.104314 0.090068 C 0.129686 -0.195635 7.116098 0.021323 C 0.993915 11.614122 6.813624 0.026699 C 0.102712 11.396301 5.780614 0.105407 C 8.570705 0.561791 5.639106 0.574369 C 0.065362 10.156636 4.928026 0.563385 C 9.227436 7.232100 17.396676 0.087993 C 10.003479 9.305378 0.321931 0.027797 C 0.827917 5.994926 16.091262 0.026401 C 0.099599 6.971757 15.475701 0.085770 C 8.102797 11.036608 0.357308 0.564677 C 0.325772 7.505564 14.087151 0.582576 N 7.992823 5.318210 10.855455 -0.220063 N 8.245971 7.418655 9.051224 -0.119781 N 5.981130 3.863160 14.279956 -0.253118 N 4.183160 4.297839 16.335364 -0.161051 N 6.098366 2.133044 7.282371 -0.245770 N 4.579481 0.192977 8.515262 -0.149899 N 2.805373 10.985802 15.677350 -0.220063 N 3.058521 8.885357 17.481581 -0.119794 N 0.793680 -1.457448 12.252850 -0.253115 N 9.370610 12.006173 10.197442 -0.161047 N 0.910916 3.301626 1.561898 -0.245772 N 9.766931 5.241693 0.329007 -0.149898 N 2.382077 5.551131 6.833082 -0.220066 N 2.128929 3.450686 8.637313 -0.119774 N 4.393770 7.006181 3.408581 -0.253117 N 6.191740 6.571502 1.353173 -0.161046 N 4.276534 8.736297 10.406166 -0.245773 N 5.795419 10.676364 9.173275 -0.149900 N 7.569527 -0.116461 2.011187 -0.220070 N 7.316379 1.983984 0.206956 -0.119786 N 9.581220 12.326789 5.435687 -0.253117 N 1.004290 -1.136832 7.491095 -0.161041 N 9.463984 7.567715 16.126639 -0.245776 N 0.607969 5.627648 17.359530 -0.149896 O 5.669883 4.297795 11.506393 -0.516279 O 4.555619 5.898870 10.402629 -0.543693 O 10.033566 4.256836 12.045894 -0.471444 O 1.113227 5.560042 10.993426 -0.534123 O 7.805037 5.602116 13.629018 -0.536619 O 6.955333 7.140492 15.001648 -0.547876 O 6.102516 1.609842 12.967466 -0.495754 O 4.189385 0.873116 13.942105 -0.493602 O 8.068560 3.380302 8.463965 -0.519074 O 7.688838 2.354982 10.409704 -0.526761 O 5.683370 2.929805 4.828971 -0.545854 O 3.864650 1.614329 4.622015 -0.550254 O 0.482433 -1.892084 15.026412 -0.516293 O 9.743069 10.405142 16.130177 -0.543703 O 4.846116 -1.851124 14.486912 -0.471451 O 6.300677 10.743970 15.539380 -0.534136 O 2.617587 10.701895 12.903788 -0.536621 O 1.767883 9.163519 11.531157 -0.547880 O 0.915066 0.795870 13.565339 -0.495745 O 9.376835 1.532596 12.590701 -0.493612 O 2.881110 2.054368 0.380304 -0.519071 O 2.501388 0.050730 16.123101 -0.526755 O 0.495920 2.504866 4.015298 -0.545853 O 9.052100 3.820342 4.222254 -0.550259 O 4.705017 6.571546 6.182144 -0.516273 O 5.819281 4.970471 7.285908 -0.543692 O 0.341334 6.612505 5.642643 -0.471430 O 9.261673 5.309299 6.695111 -0.534126 O 2.569863 5.267225 4.059519 -0.536622 O 3.419567 3.728849 2.686889 -0.547869 O 4.272384 9.259499 4.721071 -0.495762 O 6.185515 9.996225 3.746432 -0.493610 O 2.306340 7.489039 9.224572 -0.519070 O 2.686062 8.514359 7.278833 -0.526754 O 4.691530 7.939536 12.859566 -0.545853 O 6.510250 9.255012 13.066522 -0.550253 O 9.892467 12.761425 2.662125 -0.516281 O 0.631831 0.464199 1.558360 -0.543695 O 5.528784 12.720465 3.201625 -0.471430 O 4.074223 0.125371 2.149157 -0.534115 O 7.757313 0.167446 4.784749 -0.536627 O 8.607017 1.705822 6.157380 -0.547880 O 9.459834 10.073471 4.123198 -0.495750 O 0.998065 9.336745 5.097836 -0.493620 O 7.493790 8.814973 17.308233 -0.519070 O 7.873512 10.818611 1.565436 -0.526753 O 9.878980 8.364475 13.673239 -0.545852 O 1.322800 7.048999 13.466283 -0.550252 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 7.791446 3.385615 12.532505 1.246216 250.447718 0.67348926E+04 0.28365669E+06 27.449389 23.464986 0.594615 1.842390 0.999555 98.387370 271.277817 0.474354 0.306578 -1.272282 0.045850 -0.066625 0.001383 0.080889 0.008770 0.173794 0.032304 0.012595 0.189723 -0.161760 -0.040525 0.202285 30.716515 28.372944 -3.655297 -5.755520 32.508552 0.381761 31.268050 0.035002 2 Eu 7.573470 3.796615 6.087156 1.317083 239.421301 0.63133675E+04 0.26147623E+06 26.693211 22.681297 0.463941 1.828609 0.999217 95.389742 260.277498 0.483982 0.305567 -1.274136 0.048024 0.033743 -0.024576 0.063630 -0.106802 0.105230 -0.024441 -0.080636 0.194053 -0.171523 0.009762 0.161761 30.695003 40.800375 1.399564 -8.842173 25.821612 3.161747 25.463021 0.016593 3 Eu 2.603996 -0.979903 14.000300 1.246206 250.448884 0.67349349E+04 0.28365893E+06 27.449470 23.465057 0.594636 1.842394 0.999555 98.387666 271.278897 0.474353 0.306578 -1.272282 0.045860 0.066619 -0.001391 0.080890 -0.008771 -0.173799 0.032309 0.012607 0.189725 -0.161762 -0.040531 0.202293 30.716604 28.373063 3.655330 5.755529 32.508629 0.381747 31.268120 0.034992 4 Eu 2.386020 1.638055 2.757112 1.317073 239.421653 0.63133840E+04 0.26147709E+06 26.693240 22.681328 0.463946 1.828610 0.999217 95.389849 260.277897 0.483981 0.305567 -1.274136 0.048024 -0.033747 0.024581 0.063635 0.106803 -0.105230 -0.024442 -0.080634 0.194056 -0.171523 0.009761 0.161762 30.695032 40.800419 -1.399572 8.842175 25.821651 3.161757 25.463025 0.016577 5 Eu 2.583454 7.483726 5.156032 1.246211 250.444885 0.67348022E+04 0.28365185E+06 27.449179 23.464814 0.594621 1.842395 0.999555 98.386855 271.275667 0.474356 0.306578 -1.272282 -0.045858 0.066620 -0.001381 0.080890 0.008769 0.173795 0.032300 0.012594 0.189721 -0.161761 -0.040523 0.202285 30.716278 28.372702 -3.655313 -5.755451 32.508304 0.381766 31.267827 0.034973 6 Eu 2.801430 7.072726 11.601381 1.317076 239.423295 0.63134314E+04 0.26147959E+06 26.693367 22.681423 0.463940 1.828607 0.999217 95.390101 260.278994 0.483980 0.305567 -1.274136 -0.048028 -0.033745 0.024576 0.063634 -0.106807 0.105231 -0.024444 -0.080636 0.194059 -0.171527 0.009760 0.161766 30.695192 40.800665 1.399585 -8.842224 25.821776 3.161764 25.463134 0.016586 7 Eu 7.770904 11.849244 3.688237 1.246216 250.445617 0.67348257E+04 0.28365312E+06 27.449234 23.464859 0.594614 1.842392 0.999555 98.387001 271.276279 0.474356 0.306578 -1.272282 -0.045846 -0.066618 0.001394 0.080881 -0.008772 -0.173789 0.032303 0.012606 0.189717 -0.161752 -0.040530 0.202281 30.716340 28.372741 3.655321 5.755459 32.508386 0.381776 31.267893 0.034984 8 Eu 7.988880 9.231286 14.931425 1.317089 239.422154 0.63133889E+04 0.26147735E+06 26.693267 22.681332 0.463945 1.828610 0.999217 95.389877 260.277987 0.483981 0.305567 -1.274136 -0.048030 0.033753 -0.024579 0.063641 0.106805 -0.105231 -0.024442 -0.080631 0.194063 -0.171525 0.009761 0.161765 30.695087 40.800543 -1.399601 8.842189 25.821696 3.161754 25.463021 0.016601 9 H 6.295489 7.296670 9.008772 0.111408 1.035622 0.75168864E+01 0.73795029E+02 1.786030 1.675755 -1.286366 2.278956 0.993587 3.764045 11.087462 0.445351 1.400923 -0.682362 -0.034605 0.014622 -0.023893 0.044522 -0.004088 0.007080 -0.008771 0.007149 -0.000535 -0.010929 -0.002721 0.013650 1.830946 2.270960 -0.386099 0.320653 1.653318 -0.118723 1.568561 0.003617 10 H 10.182964 7.160114 9.408533 0.124576 1.036108 0.71822744E+01 0.69733466E+02 1.791111 1.639933 -1.265725 2.291180 0.995220 3.688945 10.817147 0.449268 1.404175 -0.681756 0.037423 0.015758 -0.013080 0.042660 0.006740 -0.002402 -0.007756 -0.002814 0.002237 -0.008821 -0.003032 0.011853 1.881728 2.540397 0.387872 -0.277061 1.601921 -0.074262 1.502865 0.002814 11 H 5.050501 6.061266 16.393736 0.120343 1.006794 0.71890371E+01 0.69171580E+02 1.706188 1.604865 -0.923301 2.456926 0.998819 3.434994 9.728135 0.473818 1.343500 -0.695744 -0.002759 0.039841 0.021521 0.045366 0.000086 -0.001487 0.012207 -0.013326 0.003136 -0.009513 -0.006583 0.016096 1.735846 1.411592 -0.009532 -0.041741 2.199183 0.387437 1.596762 0.002183 12 H 3.588678 2.481826 15.886075 0.120504 1.017258 0.69374744E+01 0.66416062E+02 1.735769 1.586545 -1.104712 2.363764 0.997541 3.553066 10.165032 0.470219 1.360613 -0.690865 -0.029413 -0.028650 0.010791 0.042455 0.002518 -0.006244 -0.003817 0.007269 -0.004379 -0.006738 -0.003007 0.009745 1.808092 1.848266 0.569545 -0.253535 2.067991 -0.226368 1.508020 0.001845 13 H 5.716570 0.639839 10.061240 0.128566 1.052381 0.74315133E+01 0.72007251E+02 1.751138 1.626767 -1.068012 2.392868 0.997775 3.413932 9.661653 0.473372 1.335379 -0.697698 0.003800 -0.010839 0.043442 0.044935 0.000691 -0.000885 -0.010319 -0.002444 0.018402 -0.008919 -0.004360 0.013279 1.798336 1.448733 -0.003919 0.173862 1.530813 -0.256994 2.415461 0.002519 14 H 3.685164 0.136442 6.767634 0.114940 1.123620 0.82085973E+01 0.81665464E+02 1.830697 1.710245 -1.262452 2.290214 0.995196 3.631567 10.467016 0.460742 1.336224 -0.696508 -0.028313 -0.023108 -0.022269 0.042796 0.006089 0.007240 0.007679 -0.004378 -0.015320 -0.010906 -0.003690 0.014596 1.863297 2.103410 0.457809 0.392543 1.743938 0.198819 1.742543 0.002671 15 H 1.108039 9.007342 17.524034 0.111408 1.035627 0.75169306E+01 0.73795561E+02 1.786033 1.675758 -1.286362 2.278957 0.993587 3.764058 11.087502 0.445352 1.400920 -0.682363 -0.034606 -0.014622 0.023894 0.044523 0.004088 -0.007081 -0.008771 0.007149 -0.000534 -0.010929 -0.002721 0.013650 1.830950 2.270964 0.386099 -0.320654 1.653321 -0.118723 1.568565 0.003621 16 H 4.995514 9.143898 17.124273 0.124577 1.036110 0.71822994E+01 0.69733759E+02 1.791112 1.639934 -1.265715 2.291184 0.995220 3.688953 10.817169 0.449269 1.404173 -0.681757 0.037423 -0.015757 0.013080 0.042660 -0.006740 0.002402 -0.007756 -0.002814 0.002236 -0.008821 -0.003032 0.011853 1.881729 2.540398 -0.387871 0.277060 1.601922 -0.074261 1.502867 0.002819 17 H 10.237951 10.242745 10.139069 0.120344 1.006797 0.71890660E+01 0.69171928E+02 1.706191 1.604868 -0.923307 2.456923 0.998819 3.434999 9.728154 0.473818 1.343499 -0.695744 -0.002760 -0.039841 -0.021521 0.045366 -0.000086 0.001487 0.012208 -0.013326 0.003136 -0.009513 -0.006583 0.016096 1.735849 1.411595 0.009532 0.041741 2.199186 0.387437 1.596765 0.002179 18 H 8.776128 -0.076114 10.646730 0.120505 1.017261 0.69374999E+01 0.66416357E+02 1.735771 1.586546 -1.104712 2.363763 0.997541 3.553071 10.165045 0.470219 1.360611 -0.690865 -0.029413 0.028649 -0.010792 0.042455 -0.002518 0.006244 -0.003817 0.007269 -0.004380 -0.006738 -0.003007 0.009745 1.808094 1.848267 -0.569546 0.253536 2.067994 -0.226369 1.508021 0.001846 19 H 0.529120 1.765872 16.471566 0.128565 1.052386 0.74315547E+01 0.72007756E+02 1.751144 1.626772 -1.068024 2.392862 0.997775 3.413941 9.661687 0.473371 1.335380 -0.697698 0.003800 0.010839 -0.043442 0.044935 -0.000691 0.000885 -0.010319 -0.002444 0.018402 -0.008919 -0.004360 0.013279 1.798342 1.448737 0.003919 -0.173863 1.530817 -0.256995 2.415471 0.002522 20 H 8.872614 5.298229 2.076634 0.114941 1.123626 0.82086508E+01 0.81666172E+02 1.830706 1.710253 -1.262458 2.290211 0.995196 3.631585 10.467097 0.460739 1.336227 -0.696507 -0.028313 0.023107 0.022269 0.042796 -0.006089 -0.007240 0.007679 -0.004378 -0.015321 -0.010906 -0.003690 0.014596 1.863306 2.103421 -0.457814 -0.392546 1.743947 0.198820 1.742551 0.002674 21 H 4.079411 3.572671 8.679765 0.111409 1.035620 0.75168673E+01 0.73794801E+02 1.786029 1.675753 -1.286365 2.278957 0.993587 3.764039 11.087444 0.445351 1.400924 -0.682362 0.034605 -0.014622 0.023893 0.044522 -0.004087 0.007080 -0.008772 0.007150 -0.000535 -0.010930 -0.002720 0.013650 1.830945 2.270959 -0.386100 0.320654 1.653317 -0.118723 1.568560 0.003617 22 H 0.191936 3.709227 8.280004 0.124577 1.036104 0.71822447E+01 0.69733089E+02 1.791106 1.639928 -1.265722 2.291181 0.995220 3.688934 10.817100 0.449269 1.404174 -0.681757 -0.037423 -0.015758 0.013080 0.042660 0.006740 -0.002402 -0.007757 -0.002814 0.002236 -0.008821 -0.003032 0.011853 1.881722 2.540389 0.387871 -0.277060 1.601916 -0.074261 1.502861 0.002814 23 H 5.324399 4.808075 1.294801 0.120344 1.006787 0.71889763E+01 0.69170846E+02 1.706181 1.604859 -0.923298 2.456929 0.998819 3.434977 9.728075 0.473819 1.343501 -0.695744 0.002759 -0.039841 -0.021521 0.045366 0.000086 -0.001487 0.012207 -0.013326 0.003136 -0.009513 -0.006583 0.016096 1.735838 1.411587 -0.009532 -0.041741 2.199172 0.387434 1.596755 0.002179 24 H 6.786222 8.387515 1.802462 0.120505 1.017258 0.69374805E+01 0.66416134E+02 1.735769 1.586545 -1.104713 2.363763 0.997541 3.553067 10.165035 0.470219 1.360612 -0.690865 0.029413 0.028650 -0.010791 0.042455 0.002518 -0.006244 -0.003816 0.007268 -0.004379 -0.006737 -0.003007 0.009745 1.808093 1.848266 0.569545 -0.253535 2.067992 -0.226368 1.508020 0.001845 25 H 4.658330 10.229502 7.627297 0.128565 1.052378 0.74314850E+01 0.72006886E+02 1.751133 1.626763 -1.068004 2.392872 0.997775 3.413923 9.661612 0.473373 1.335377 -0.697698 -0.003800 0.010839 -0.043442 0.044935 0.000691 -0.000885 -0.010319 -0.002444 0.018403 -0.008920 -0.004360 0.013279 1.798331 1.448729 -0.003919 0.173861 1.530808 -0.256993 2.415454 0.002520 26 H 6.689736 10.732899 10.920903 0.114940 1.123628 0.82086684E+01 0.81666398E+02 1.830708 1.710255 -1.262457 2.290211 0.995196 3.631591 10.467120 0.460739 1.336228 -0.696507 0.028313 0.023107 0.022268 0.042796 0.006089 0.007240 0.007679 -0.004378 -0.015322 -0.010906 -0.003690 0.014596 1.863309 2.103424 0.457814 0.392547 1.743948 0.198821 1.742553 0.002674 27 H 9.266861 1.861999 0.164503 0.111408 1.035618 0.75168499E+01 0.73794578E+02 1.786025 1.675751 -1.286360 2.278959 0.993587 3.764037 11.087430 0.445352 1.400923 -0.682362 0.034605 0.014622 -0.023893 0.044522 0.004088 -0.007081 -0.008771 0.007150 -0.000535 -0.010929 -0.002721 0.013650 1.830942 2.270953 0.386097 -0.320653 1.653314 -0.118723 1.568558 0.003620 28 H 5.379386 1.725443 0.564264 0.124576 1.036100 0.71822049E+01 0.69732591E+02 1.791100 1.639923 -1.265705 2.291190 0.995220 3.688923 10.817051 0.449270 1.404172 -0.681757 -0.037423 0.015758 -0.013080 0.042660 -0.006739 0.002402 -0.007756 -0.002814 0.002236 -0.008821 -0.003032 0.011853 1.881715 2.540378 -0.387868 0.277058 1.601911 -0.074261 1.502856 0.002815 29 H 0.136949 0.626596 7.549468 0.120345 1.006785 0.71889547E+01 0.69170570E+02 1.706177 1.604855 -0.923299 2.456929 0.998819 3.434969 9.728040 0.473820 1.343498 -0.695745 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1.710252 -1.262456 2.290212 0.995196 3.631584 10.467094 0.460739 1.336228 -0.696507 0.028313 -0.023108 -0.022269 0.042796 -0.006089 -0.007240 0.007679 -0.004378 -0.015321 -0.010906 -0.003690 0.014596 1.863305 2.103420 -0.457813 -0.392545 1.743946 0.198820 1.742549 0.002674 33 C 6.930433 5.886467 10.296497 0.097372 29.384521 0.41125811E+03 0.95611238E+04 8.541527 6.985020 -0.138977 1.983677 0.998839 26.528634 76.512965 0.592188 0.444889 -1.043925 0.057072 -0.013276 -0.000561 0.058598 -0.015235 0.008300 0.053235 -0.042433 0.092928 -0.053666 -0.019478 0.073144 9.491269 14.090065 0.489833 -0.380455 7.447984 -2.322697 6.935759 0.028973 34 C 7.061157 6.929954 9.389075 0.032999 26.036892 0.37751117E+03 0.86443873E+04 7.918402 6.724295 -0.123483 1.977411 0.997645 27.382136 79.989296 0.595534 0.449154 -1.034970 0.027733 -0.007654 -0.029833 0.041445 -0.032089 0.020157 0.061446 -0.026619 0.115561 -0.079557 -0.002109 0.081666 8.392935 11.967891 -0.083716 0.174739 6.993630 -1.876536 6.217285 0.009636 35 C 9.332223 6.854015 9.629640 0.029975 26.613643 0.37708972E+03 0.86066489E+04 7.982033 6.669799 -0.010406 2.016219 0.998010 27.036565 78.087696 0.606603 0.442397 -1.041998 -0.028282 0.013015 -0.024545 0.039645 0.020963 -0.017933 0.067162 -0.027867 0.071426 -0.071710 -0.009248 0.080958 8.553839 12.161781 0.801336 -0.238665 6.968559 -1.963320 6.531176 0.013088 36 C 9.186974 5.828471 10.545906 0.092777 30.329117 0.40639066E+03 0.94095202E+04 8.681882 6.916168 -0.060473 2.008528 0.998974 26.415649 75.759075 0.599327 0.441386 -1.047143 -0.063866 -0.001410 0.003324 0.063968 0.006047 -0.016677 0.051670 -0.028931 0.073669 -0.049808 -0.017350 0.067157 9.733971 14.349081 0.318579 0.930997 7.415699 -2.489392 7.437134 0.040898 37 C 5.606596 5.303563 10.770550 0.556552 22.477841 0.26058000E+03 0.54631871E+04 7.330101 5.752657 -0.038295 2.045172 0.999342 22.846885 64.804352 0.613443 0.476241 -1.015364 -0.062740 -0.028542 0.016256 0.070818 0.010185 0.011889 0.079120 -0.041471 0.162987 -0.061038 -0.049197 0.110235 8.210007 11.140549 -1.262071 0.279200 7.512825 -2.139812 5.976646 0.004815 38 C -0.035275 5.156156 11.249910 0.581244 22.790258 0.24830240E+03 0.51525978E+04 7.467595 5.669197 -0.107326 2.032718 0.999106 22.413507 63.621835 0.608089 0.485393 -1.008730 0.056309 -0.031636 0.033724 0.072862 -0.012842 -0.010190 0.081980 -0.069748 0.082837 -0.058308 -0.049761 0.108069 8.491834 11.984196 1.644984 -0.290888 7.025569 -2.111554 6.465736 0.006437 39 C 5.965567 5.024529 14.948583 0.090069 31.515878 0.38828638E+03 0.88539307E+04 8.785817 6.674329 0.042982 2.038589 0.999540 25.924403 72.851023 0.624349 0.430224 -1.057983 -0.027562 -0.052449 -0.019852 0.062487 -0.033033 0.054680 -0.009914 0.005730 0.030832 -0.058578 -0.011861 0.070439 10.013632 9.650157 3.775320 -3.384989 11.940510 0.441091 8.450230 0.017337 40 C 5.057764 5.239035 15.960367 0.021327 26.761105 0.36303614E+03 0.81897320E+04 7.886307 6.472244 0.140786 2.056814 0.999558 26.876085 76.625391 0.627473 0.432704 -1.050070 -0.026632 -0.018473 0.005885 0.032942 -0.032176 0.069150 0.001414 -0.009976 0.031393 -0.078290 0.002688 0.075602 8.404903 7.742760 1.816531 -2.725098 9.768022 0.717122 7.703926 0.005915 41 C 4.193535 3.150492 15.657893 0.026701 26.753281 0.35099334E+03 0.78384236E+04 7.853832 6.326582 0.189914 2.077699 0.999602 26.428111 74.559394 0.641365 0.427633 -1.054934 -0.005361 0.027487 0.013862 0.031248 -0.009931 0.059546 -0.056008 0.042345 -0.016726 -0.080738 -0.008250 0.088988 8.480927 7.304003 1.938974 -2.550868 10.231669 1.087676 7.907109 0.007972 42 C 5.084738 2.932672 14.624882 0.105405 31.612924 0.38039176E+03 0.86122347E+04 8.758019 6.582288 0.109917 2.062107 0.999540 25.563815 71.115558 0.633385 0.427124 -1.062020 0.020170 0.055831 -0.002421 0.059412 -0.017311 0.043075 -0.043500 0.032384 0.007354 -0.055697 -0.016732 0.072429 10.078754 7.783215 2.377257 -2.668606 13.207748 2.523497 9.245301 0.030488 43 C 6.991645 5.996462 14.483374 0.574366 22.112957 0.24438076E+03 0.50409293E+04 7.244569 5.557289 -0.021922 2.056049 0.999390 22.333899 62.792481 0.626574 0.473904 -1.016831 0.042477 0.055061 -0.031251 0.076241 -0.022263 0.076316 -0.037117 0.045228 0.099467 -0.061978 -0.047448 0.109425 8.136989 7.399476 1.998305 -2.022093 10.129428 1.515557 6.882064 0.000803 44 C 5.122088 1.693007 13.772295 0.563381 25.732999 0.25760649E+03 0.53527791E+04 7.892750 5.649210 -0.021131 2.051242 0.999227 22.256948 61.615473 0.634503 0.464569 -1.027904 0.000245 -0.057828 -0.044077 0.072712 -0.045932 0.058324 -0.060779 -0.015069 0.081025 -0.061865 -0.052368 0.114233 9.247707 8.937561 3.188192 -2.690560 11.232918 1.037255 7.572640 0.002891 45 C 6.334914 1.797429 8.552408 0.087990 31.305612 0.39830523E+03 0.91543029E+04 8.786536 6.789529 0.016496 2.030307 0.999413 26.206459 74.302190 0.614048 0.434005 -1.054070 -0.020175 -0.003102 -0.050452 0.054425 -0.055977 -0.026893 0.019769 -0.019528 -0.012215 -0.056224 -0.016434 0.072658 9.975532 10.163978 3.770577 2.735465 8.413635 -0.024407 11.348981 0.025903 46 C 5.558871 0.841748 9.166200 0.027798 26.180725 0.35413893E+03 0.79400032E+04 7.771486 6.385293 0.206319 2.083800 0.999404 26.613759 75.656427 0.632761 0.431737 -1.050606 -0.028915 -0.013955 -0.013407 0.034793 -0.077576 -0.026706 0.018472 -0.010438 0.014910 -0.080835 -0.006673 0.087508 8.266877 7.548634 2.644488 1.327061 7.543417 -1.118588 9.708580 0.009656 47 C 4.359533 0.560255 7.246994 0.026400 26.245441 0.36046995E+03 0.81490079E+04 7.866554 6.502609 -0.022417 2.006530 0.998723 27.174809 78.548617 0.615932 0.439883 -1.041707 0.013145 -0.020203 0.025633 0.035185 -0.056687 -0.004058 0.063443 0.004933 -0.140125 -0.091390 -0.005619 0.097009 8.306781 7.617320 2.629516 1.192007 7.573489 -1.511204 9.729535 0.009001 48 C 5.087851 1.537086 6.631433 0.085769 31.046684 0.40742941E+03 0.94388533E+04 8.787956 6.900990 -0.138416 1.977005 0.999228 26.611484 76.322527 0.603167 0.438331 -1.049045 0.044416 -0.002297 0.038601 0.058891 -0.032801 -0.009906 0.037459 0.007534 -0.098470 -0.054800 -0.006471 0.061270 9.826886 8.431207 2.132246 2.015109 7.767014 -2.199990 13.282437 0.024819 49 C 7.459553 2.572978 9.201577 0.564680 22.743398 0.25052263E+03 0.51976468E+04 7.365916 5.613709 -0.053513 2.041410 0.999072 22.558571 63.522675 0.625838 0.471720 -1.018425 0.051839 0.036315 0.028795 0.069535 -0.077223 -0.019887 0.027504 -0.007154 -0.147395 -0.059356 -0.049671 0.109027 8.363593 7.530968 2.372392 1.592864 6.619378 -0.082334 10.940434 0.004347 50 C 4.861678 2.070893 5.242882 0.582575 21.854273 0.25987319E+03 0.54477889E+04 7.272372 5.789883 -0.134058 2.017987 0.998977 22.649286 64.360727 0.604001 0.483737 -1.010829 -0.005652 0.020416 -0.075424 0.078342 -0.068725 -0.027053 0.040460 -0.044755 -0.065801 -0.061463 -0.040826 0.102288 8.003367 8.080567 1.552607 2.478033 5.836227 -0.921337 10.093305 0.004743 51 C 1.742983 10.417544 16.236308 0.097376 29.384558 0.41125865E+03 0.95611347E+04 8.541510 6.985006 -0.138972 1.983680 0.998839 26.528653 76.512887 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7.757313 0.167446 4.784749 -0.536627 35.310100 0.56668870E+03 0.13791837E+05 8.514910 7.415471 0.425843 2.192092 0.996878 27.437102 72.368538 0.691615 0.363885 -1.136098 0.011904 0.042361 0.007763 0.044681 0.059365 -0.008879 0.002502 0.055020 0.107419 -0.083730 0.033523 0.050207 9.078412 8.851197 0.688014 3.693736 7.292878 2.551114 11.091162 0.055762 170 O 8.607017 1.705822 6.157380 -0.547880 40.279663 0.62527460E+03 0.15610351E+05 9.373766 7.830838 0.122956 2.088312 0.995947 28.004259 75.027070 0.667094 0.367771 -1.132087 -0.000503 -0.034826 -0.030109 0.046040 0.031278 -0.038374 0.016392 -0.052945 0.022354 -0.067819 0.030384 0.037435 10.335434 7.354035 -2.020094 -1.127491 15.532704 3.867971 8.119564 0.078631 171 O 9.459834 10.073471 4.123198 -0.495750 34.631898 0.49667815E+03 0.11683944E+05 8.387417 6.888322 0.413632 2.190450 0.997788 26.801235 69.267359 0.726789 0.358247 -1.141713 0.035087 -0.013176 0.003360 0.037629 0.009536 0.024995 -0.043293 0.084273 0.032563 -0.074334 0.019570 0.054764 9.257759 10.255219 -0.516431 4.786794 7.197162 -0.185323 10.320894 0.137119 172 O 0.998065 9.336745 5.097836 -0.493620 41.011608 0.50392442E+03 0.11880592E+05 9.407751 6.927308 0.429490 2.205876 0.997042 26.436632 68.085161 0.727509 0.357104 -1.144243 -0.043027 0.014508 0.004808 0.045661 -0.014422 -0.010094 -0.040117 0.032516 -0.058363 -0.057128 0.024126 0.033002 11.317798 12.022853 -7.336195 1.840613 15.171009 -1.749570 6.759533 0.117689 173 O 7.493790 8.814973 17.308233 -0.519070 37.769522 0.60835804E+03 0.15087794E+05 9.016774 7.762311 0.073758 2.085201 0.994096 27.535584 73.584326 0.664945 0.371410 -1.129037 0.000198 -0.004883 0.035396 0.035732 0.029189 0.047496 -0.028656 -0.037151 -0.056337 -0.077532 0.033271 0.044260 9.815215 9.757006 -3.112026 2.305904 9.330175 -1.495583 10.358464 0.068678 174 O 7.873512 10.818611 1.565436 -0.526753 41.449935 0.59164724E+03 0.14571883E+05 9.563028 7.620120 0.144440 2.102006 0.996017 27.574982 73.440162 0.675711 0.368037 -1.131587 -0.012414 0.006511 -0.037848 0.040361 0.040121 0.007259 -0.006885 0.004548 0.099206 -0.057818 0.023623 0.034195 10.874873 6.993913 0.385468 -2.494004 7.700388 -0.140360 17.930317 0.093206 175 O 9.878980 8.364475 13.673239 -0.545852 30.890034 0.54694668E+03 0.13178094E+05 7.700319 7.234797 0.549065 2.235313 0.996727 27.274154 71.298282 0.708369 0.358872 -1.141411 0.036267 -0.027122 -0.023703 0.051115 -0.014170 0.037901 0.013618 -0.011566 -0.224689 -0.089267 0.035319 0.053948 7.764691 8.861754 -2.040323 0.460541 7.595423 -1.090024 6.836896 0.054513 176 O 1.322800 7.048999 13.466283 -0.550252 36.413077 0.53910742E+03 0.12923628E+05 8.631634 7.138459 0.630820 2.261929 0.997835 27.102729 70.336425 0.720829 0.354458 -1.146613 -0.053306 0.028030 -0.000795 0.060232 0.017224 -0.017985 0.041222 0.019856 -0.110018 -0.067291 0.028121 0.039170 9.606791 11.459024 -1.282477 -5.499504 6.153030 1.281054 11.208320 0.063917 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.310973 The total net atomic charge of the unit cell is -0.000005 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= 13564 The rms potential error without charges in kcal/mol is= 7.58734 The rms potential error with partial charges in kcal/mol is= 3.72093 The RRMSE value at monopole order= 0.49041 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.72359 The RRMSE value at monopole order with cloud penetration is= 0.49076 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.89097 The RRMSE value at dipole order= 0.11743 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.86468 The RRMSE value at dipole order with cloud penetration= 0.11396 ****************************************************** 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.