52 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.620500 0.000000 0.000000 }, { 0.000000 11.564000 0.000000 }, { -1.921469 0.000000 12.077102 }] Ho 7.230727 5.925162 2.018688 1.941316 Ho 6.239289 0.143162 4.019863 1.941324 Ho 0.468304 5.638838 10.058414 1.941314 Ho 1.459742 11.420838 8.057239 1.941323 C 6.200195 8.590896 3.417820 0.533848 C 4.853346 5.016463 -0.016908 0.541926 C 7.329059 9.089304 2.508414 0.524455 C 0.511551 5.780844 0.576078 0.547798 C 7.269821 2.808896 2.620731 0.533845 C 8.616669 10.798463 6.055459 0.541925 C 6.140957 3.307304 3.530137 0.524448 C 3.337964 -0.001156 5.462473 0.547800 C 1.498836 2.973104 8.659282 0.533846 C 4.767154 6.547537 0.016908 0.541927 C 0.369972 2.474696 9.568688 0.524452 C 7.187480 5.783156 11.501024 0.547797 C 0.429210 8.755104 9.456371 0.533847 C -0.917638 0.765537 6.021643 0.541925 C 1.558074 8.256696 8.546965 0.524451 C 4.361067 0.001156 6.614629 0.547802 O 6.063609 7.347766 3.532552 -0.511280 O 5.482050 9.458196 3.976990 -0.517999 O 5.680685 4.484519 0.757234 -0.508950 O 2.173032 4.418604 11.266728 -0.524604 O 7.508376 10.331278 2.469767 -0.504714 O 7.990621 8.219691 1.887651 -0.507077 O 1.709429 5.651327 0.266904 -0.513036 O 0.037897 5.889545 1.733064 -0.501687 O 7.406407 1.565766 2.505999 -0.511281 O 7.987965 3.676196 2.061561 -0.517996 O 7.789330 10.266519 5.281317 -0.508955 O -0.244985 10.200604 6.848925 -0.524601 O 5.961639 4.549278 3.568784 -0.504712 O 5.479394 2.437691 4.150900 -0.507078 O 2.140087 11.433327 5.771647 -0.513031 O 3.811618 0.107545 4.305487 -0.501685 O 1.635422 4.216234 8.544550 -0.511280 O 2.216981 2.105804 8.100112 -0.517999 O 2.018346 7.079481 11.319868 -0.508951 O 5.525999 7.145396 0.810374 -0.524605 O 0.190655 1.232722 9.607335 -0.504714 O -0.291590 3.344309 10.189451 -0.507077 O 5.989602 5.912673 11.810198 -0.513036 O 7.661134 5.674455 10.344038 -0.501687 O 0.292624 9.998234 9.571103 -0.511280 O -0.288934 7.887804 10.015541 -0.517996 O -0.090299 1.297481 6.795785 -0.508955 O 7.944016 1.363396 5.228177 -0.524600 O 1.737392 7.014722 8.508318 -0.504711 O 2.219637 9.126309 7.926202 -0.507078 O 5.558944 0.130673 6.305455 -0.513031 O 3.887413 11.456455 7.771615 -0.501685 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 Ho 7.230727 5.925162 2.018688 1.941316 114.922179 0.25778407E+04 0.84007725E+05 15.629583 13.789019 2.527089 2.524013 0.999880 72.844269 167.447615 0.679518 0.276593 -1.327054 0.016218 0.002424 0.033985 0.037735 0.003027 0.099755 0.001945 0.143919 0.309945 -0.123681 -0.046210 0.169891 17.730691 16.345649 -0.129187 -1.147928 22.033487 0.327495 14.812936 0.018125 2 Ho 6.239289 0.143162 4.019863 1.941324 114.920183 0.25777868E+04 0.84005500E+05 15.629364 13.788839 2.527087 2.524012 0.999880 72.844092 167.446539 0.679525 0.276592 -1.327056 -0.016220 0.002418 -0.033985 0.037735 -0.003029 0.099746 -0.001944 0.143918 0.309946 -0.123681 -0.046202 0.169883 17.730428 16.345355 0.129182 -1.147837 22.033220 -0.327502 14.812708 0.018109 3 Ho 0.468304 5.638838 10.058414 1.941314 114.922332 0.25778451E+04 0.84007908E+05 15.629602 13.789035 2.527088 2.524013 0.999880 72.844274 167.447694 0.679517 0.276594 -1.327054 -0.016218 -0.002421 -0.033989 0.037738 0.003028 0.099755 0.001943 0.143919 0.309948 -0.123681 -0.046210 0.169891 17.730712 16.345669 -0.129196 -1.147931 22.033511 0.327504 14.812957 0.018120 4 Ho 1.459742 11.420838 8.057239 1.941323 114.920301 0.25777902E+04 0.84005643E+05 15.629380 13.788853 2.527087 2.524012 0.999880 72.844089 167.446588 0.679525 0.276592 -1.327056 0.016220 -0.002422 0.033988 0.037738 -0.003028 0.099746 -0.001945 0.143917 0.309948 -0.123681 -0.046203 0.169883 17.730446 16.345375 0.129180 -1.147837 22.033241 -0.327491 14.812720 0.018105 5 C 6.200195 8.590896 3.417820 0.533848 25.160532 0.27511362E+03 0.58000303E+04 7.753941 5.832598 -0.055849 2.035381 0.999278 22.636793 62.723855 0.626534 0.463707 -1.030380 -0.105632 -0.044429 0.082169 0.141010 0.021616 0.096667 -0.010507 0.135740 0.224196 -0.113549 -0.038342 0.151890 9.031161 6.965974 -0.557418 -2.205659 13.073545 2.555063 7.053965 0.041735 6 C 4.853346 5.016463 -0.016908 0.541926 24.223441 0.25606119E+03 0.52955409E+04 7.512262 5.594623 0.156684 2.114710 0.999563 21.999115 60.120082 0.646116 0.458384 -1.034690 0.006012 -0.130972 -0.006475 0.131270 0.005443 -0.131395 -0.007957 0.071885 0.089375 -0.106096 -0.051224 0.157321 8.780309 9.616537 -0.095738 4.707486 8.397013 0.173602 8.327377 0.044113 7 C 7.329059 9.089304 2.508414 0.524455 25.221659 0.27508937E+03 0.57943445E+04 7.737732 5.816965 -0.000844 2.052634 0.999329 22.638034 62.521248 0.630413 0.461265 -1.032639 0.104209 0.046291 -0.085147 0.142311 0.012249 0.099427 -0.024613 0.143410 0.211421 -0.116584 -0.038218 0.154802 9.009945 6.805704 -0.378579 -2.222656 12.984811 2.787633 7.239319 0.038573 8 C 0.511551 5.780844 0.576078 0.547798 23.883205 0.25632463E+03 0.52993168E+04 7.473171 5.621525 0.273606 2.160340 0.999746 21.796775 59.446438 0.640807 0.462327 -1.033068 0.088565 0.000071 0.100182 0.133717 0.017576 0.029185 -0.014687 -0.237717 -0.219542 -0.109243 -0.048188 0.157431 8.731063 12.670354 -0.584552 -2.659118 4.261254 0.362369 9.261580 0.048844 9 C 7.269821 2.808896 2.620731 0.533845 25.160744 0.27511634E+03 0.58000998E+04 7.753965 5.832615 -0.055853 2.035378 0.999278 22.636920 62.724190 0.626535 0.463705 -1.030381 0.105639 -0.044432 -0.082172 0.141018 -0.021613 0.096674 0.010505 0.135738 0.224199 -0.113547 -0.038350 0.151898 9.031187 6.965996 0.557415 -2.205671 13.073577 -2.555069 7.053989 0.041737 10 C 8.616669 10.798463 6.055459 0.541925 24.223487 0.25606170E+03 0.52955547E+04 7.512270 5.594627 0.156686 2.114710 0.999563 21.999159 60.120243 0.646116 0.458383 -1.034690 -0.006013 -0.130975 0.006474 0.131273 -0.005443 -0.131397 0.007957 0.071889 0.089375 -0.106097 -0.051226 0.157323 8.780319 9.616532 0.095743 4.707487 8.397038 -0.173599 8.327386 0.044078 11 C 6.140957 3.307304 3.530137 0.524448 25.221815 0.27509122E+03 0.57943954E+04 7.737764 5.816983 -0.000836 2.052635 0.999329 22.638175 62.521782 0.630412 0.461265 -1.032639 -0.104215 0.046294 0.085153 0.142320 -0.012247 0.099434 0.024612 0.143411 0.211424 -0.116584 -0.038226 0.154810 9.009985 6.805738 0.378584 -2.222671 12.984865 -2.787653 7.239354 0.038571 12 C 3.337964 -0.001156 5.462473 0.547800 23.882875 0.25632085E+03 0.52992190E+04 7.473126 5.621501 0.273619 2.160348 0.999746 21.796517 59.445619 0.640805 0.462330 -1.033067 -0.088554 0.000071 -0.100171 0.133701 -0.017575 0.029193 0.014686 -0.237704 -0.219525 -0.109246 -0.048175 0.157421 8.731003 12.670269 0.584550 -2.659094 4.261236 -0.362367 9.261505 0.048855 13 C 1.498836 2.973104 8.659282 0.533846 25.160641 0.27511498E+03 0.58000659E+04 7.753956 5.832607 -0.055847 2.035380 0.999278 22.636875 62.724114 0.626534 0.463706 -1.030380 0.105636 0.044430 -0.082172 0.141015 0.021615 0.096670 -0.010506 0.135739 0.224197 -0.113548 -0.038346 0.151894 9.031179 6.965988 -0.557420 -2.205666 13.073569 2.555071 7.053981 0.041735 14 C 4.767154 6.547537 0.016908 0.541927 24.223420 0.25606099E+03 0.52955355E+04 7.512257 5.594620 0.156685 2.114710 0.999563 21.999102 60.120028 0.646116 0.458384 -1.034690 -0.006012 0.130972 0.006475 0.131270 0.005443 -0.131395 -0.007957 0.071884 0.089374 -0.106096 -0.051224 0.157320 8.780302 9.616528 -0.095738 4.707480 8.397009 0.173602 8.327369 0.044112 15 C 0.369972 2.474696 9.568688 0.524452 25.221772 0.27509080E+03 0.57943817E+04 7.737747 5.816975 -0.000843 2.052633 0.999329 22.638116 62.521499 0.630413 0.461264 -1.032640 -0.104213 -0.046292 0.085150 0.142316 0.012247 0.099431 -0.024613 0.143409 0.211423 -0.116584 -0.038223 0.154806 9.009962 6.805719 -0.378580 -2.222663 12.984833 2.787641 7.239335 0.038573 16 C 7.187480 5.783156 11.501024 0.547797 23.883203 0.25632461E+03 0.52993163E+04 7.473171 5.621525 0.273609 2.160341 0.999746 21.796772 59.446427 0.640807 0.462327 -1.033068 -0.088565 -0.000071 -0.100182 0.133717 0.017576 0.029185 -0.014687 -0.237718 -0.219542 -0.109243 -0.048188 0.157431 8.731062 12.670353 -0.584552 -2.659117 4.261254 0.362369 9.261579 0.048844 17 C 0.429210 8.755104 9.456371 0.533847 25.160607 0.27511465E+03 0.58000557E+04 7.753948 5.832604 -0.055852 2.035379 0.999278 22.636819 62.723879 0.626535 0.463706 -1.030381 -0.105634 0.044429 0.082168 0.141011 -0.021615 0.096668 0.010506 0.135739 0.224196 -0.113548 -0.038344 0.151892 9.031166 6.965978 0.557414 -2.205663 13.073549 -2.555061 7.053970 0.041739 18 C -0.917638 0.765537 6.021643 0.541925 24.223480 0.25606159E+03 0.52955516E+04 7.512268 5.594626 0.156687 2.114710 0.999563 21.999153 60.120220 0.646116 0.458383 -1.034690 0.006013 0.130975 -0.006474 0.131273 -0.005443 -0.131397 0.007957 0.071889 0.089376 -0.106097 -0.051227 0.157323 8.780317 9.616531 0.095743 4.707487 8.397036 -0.173599 8.327385 0.044079 19 C 1.558074 8.256696 8.546965 0.524451 25.221673 0.27508946E+03 0.57943494E+04 7.737744 5.816971 -0.000835 2.052637 0.999329 22.638071 62.521457 0.630412 0.461266 -1.032638 0.104210 -0.046292 -0.085149 0.142313 -0.012249 0.099428 0.024613 0.143411 0.211420 -0.116585 -0.038219 0.154804 9.009962 6.805719 0.378583 -2.222662 12.984833 -2.787644 7.239333 0.038573 20 C 4.361067 0.001156 6.614629 0.547802 23.882859 0.25632062E+03 0.52992133E+04 7.473124 5.621500 0.273619 2.160348 0.999746 21.796509 59.445606 0.640805 0.462330 -1.033066 0.088554 -0.000072 0.100171 0.133701 -0.017575 0.029193 0.014687 -0.237704 -0.219524 -0.109246 -0.048175 0.157421 8.731002 12.670267 0.584549 -2.659095 4.261236 -0.362367 9.261503 0.048855 21 O 6.063609 7.347766 3.532552 -0.511280 32.030038 0.43617051E+03 0.99415831E+04 7.953070 6.412964 0.470707 2.210935 0.998336 26.559511 67.765508 0.760001 0.353584 -1.144432 -0.099147 0.049826 0.072483 0.132539 0.008195 0.043040 -0.002201 -0.062048 0.008231 -0.062018 0.028199 0.033819 9.177372 5.377926 0.420709 -0.295705 15.735243 1.614267 6.418948 0.091710 22 O 5.482050 9.458196 3.976990 -0.517999 33.743631 0.45592751E+03 0.10499485E+05 8.234651 6.559108 0.472290 2.207462 0.998722 26.698874 68.299503 0.751638 0.353855 -1.145101 -0.044741 -0.117089 0.030713 0.129054 -0.024689 0.037876 0.023893 0.028025 0.025710 -0.058258 0.011216 0.047043 9.618966 8.298720 -3.149267 -2.405979 12.533299 4.435078 8.024878 0.096735 23 O 5.680685 4.484519 0.757234 -0.508950 34.515469 0.47375460E+03 0.11007761E+05 8.371629 6.709863 0.510221 2.221772 0.998772 26.650829 68.331542 0.739700 0.356373 -1.143839 -0.052970 -0.077942 -0.061419 0.112486 -0.020840 -0.025455 -0.022870 0.078815 0.072504 -0.065953 0.014700 0.051253 9.728038 11.113663 -2.244057 5.368208 7.482372 -2.711491 10.588079 0.107704 24 O 2.173032 4.418604 11.266728 -0.524604 34.608631 0.47418777E+03 0.11021065E+05 8.374978 6.705793 0.509251 2.220352 0.998672 26.759017 68.633686 0.741057 0.355616 -1.144372 0.066455 -0.071534 0.054122 0.111636 0.026091 -0.030577 0.019327 0.081940 0.100831 -0.072669 0.012790 0.059880 9.708273 10.720097 2.345602 5.196354 7.817116 3.018296 10.587607 0.082943 25 O 7.508376 10.331278 2.469767 -0.504714 31.226062 0.42714477E+03 0.96811028E+04 7.796683 6.332357 0.513885 2.224351 0.998550 26.453202 67.213535 0.767661 0.352036 -1.146161 0.094406 -0.045625 -0.075217 0.129041 0.007243 0.042275 -0.004194 -0.069440 0.007267 -0.063893 0.029633 0.034261 8.942764 5.334753 0.575091 -0.300623 15.173001 1.672026 6.320538 0.099614 26 O 7.990621 8.219691 1.887651 -0.507077 32.621958 0.43948501E+03 0.10024827E+05 8.028248 6.421357 0.523220 2.224730 0.998878 26.523789 67.452142 0.763189 0.351836 -1.147140 0.046213 0.115056 -0.033994 0.128566 -0.024212 0.037001 0.026730 0.029045 0.021404 -0.059445 0.013334 0.046111 9.353883 7.679792 -2.816627 -2.381948 12.295088 4.445844 8.086769 0.104468 27 O 1.709429 5.651327 0.266904 -0.513036 34.163030 0.45282615E+03 0.10401870E+05 8.297846 6.537724 0.511372 2.226512 0.998679 26.414531 67.309154 0.753309 0.353959 -1.145943 -0.013116 -0.002394 0.115237 0.116006 0.002074 -0.022134 -0.001701 -0.052425 -0.162440 -0.061954 0.008519 0.053435 9.840317 16.894643 -0.710850 -3.587465 5.314242 0.237257 7.312066 0.091822 28 O 0.037897 5.889545 1.733064 -0.501687 28.016993 0.39874328E+03 0.88826408E+04 7.207009 6.091554 0.519893 2.231048 0.998238 26.186343 65.948199 0.787886 0.348975 -1.148747 0.112686 -0.005724 -0.002185 0.112852 0.003386 -0.035861 -0.001832 -0.092340 -0.027111 -0.064769 0.013743 0.051026 7.982770 8.611221 -0.271172 -3.422435 5.229185 0.464721 10.107903 0.117400 29 O 7.406407 1.565766 2.505999 -0.511281 32.029652 0.43616483E+03 0.99414118E+04 7.952952 6.412878 0.470709 2.210931 0.998337 26.559634 67.765469 0.760015 0.353579 -1.144437 0.099144 0.049830 -0.072477 0.132535 -0.008191 0.043051 0.002199 -0.062059 0.008230 -0.062031 0.028206 0.033826 9.177225 5.377852 -0.420712 -0.295694 15.734973 -1.614223 6.418850 0.091714 30 O 7.987965 3.676196 2.061561 -0.517996 33.743844 0.45593090E+03 0.10499583E+05 8.234676 6.559128 0.472285 2.207460 0.998722 26.698992 68.299866 0.751638 0.353854 -1.145101 0.044737 -0.117087 -0.030707 0.129050 0.024695 0.037884 -0.023897 0.028018 0.025713 -0.058271 0.011221 0.047050 9.618993 8.298749 3.149280 -2.405997 12.533321 -4.435095 8.024909 0.096750 31 O 7.789330 10.266519 5.281317 -0.508955 34.515899 0.47376164E+03 0.11007967E+05 8.371699 6.709914 0.510234 2.221774 0.998772 26.650992 68.332118 0.739697 0.356373 -1.143839 0.052972 -0.077940 0.061421 0.112486 0.020840 -0.025453 0.022871 0.078820 0.072508 -0.065955 0.014703 0.051252 9.728122 11.113747 2.244083 5.368259 7.482449 2.711522 10.588170 0.107688 32 O -0.244985 10.200604 6.848925 -0.524601 34.608801 0.47419054E+03 0.11021146E+05 8.375011 6.705817 0.509265 2.220357 0.998672 26.759048 68.633839 0.741055 0.355616 -1.144372 -0.066456 -0.071533 -0.054124 0.111637 -0.026092 -0.030579 -0.019327 0.081946 0.100839 -0.072674 0.012790 0.059884 9.708312 10.720129 -2.345616 5.196377 7.817158 -3.018313 10.587648 0.082916 33 O 5.961639 4.549278 3.568784 -0.504712 31.226892 0.42715796E+03 0.96814826E+04 7.796848 6.332478 0.513898 2.224356 0.998550 26.453383 67.214416 0.767649 0.352038 -1.146158 -0.094401 -0.045628 0.075214 0.129038 -0.007239 0.042289 0.004191 -0.069453 0.007258 -0.063909 0.029642 0.034268 8.942965 5.334860 -0.575097 -0.300638 15.173362 -1.672086 6.320673 0.099606 34 O 5.479394 2.437691 4.150900 -0.507078 32.622434 0.43949225E+03 0.10025035E+05 8.028331 6.421413 0.523219 2.224728 0.998878 26.523944 67.452709 0.763186 0.351837 -1.147139 -0.046209 0.115057 0.033992 0.128565 0.024218 0.037009 -0.026734 0.029040 0.021411 -0.059456 0.013338 0.046118 9.353990 7.679871 2.816664 -2.381977 12.295244 -4.445908 8.086854 0.104452 35 O 2.140087 11.433327 5.771647 -0.513031 34.162245 0.45281434E+03 0.10401534E+05 8.297746 6.537659 0.511375 2.226520 0.998679 26.414147 67.308028 0.753309 0.353961 -1.145941 0.013104 -0.002394 -0.115243 0.116010 -0.002075 -0.022113 0.001701 -0.052410 -0.162399 -0.061929 0.008508 0.053421 9.840183 16.894387 0.710838 -3.587396 5.314195 -0.237252 7.311966 0.091873 36 O 3.811618 0.107545 4.305487 -0.501685 28.015955 0.39872592E+03 0.88821508E+04 7.206808 6.091400 0.519917 2.231061 0.998238 26.186000 65.946794 0.787900 0.348972 -1.148750 -0.112688 -0.005724 0.002176 0.112854 -0.003386 -0.035846 0.001832 -0.092327 -0.027084 -0.064751 0.013736 0.051015 7.982533 8.610940 0.271165 -3.422304 5.229060 -0.464707 10.107600 0.117418 37 O 1.635422 4.216234 8.544550 -0.511280 32.030206 0.43617322E+03 0.99416604E+04 7.953094 6.412981 0.470707 2.210934 0.998336 26.559596 67.765777 0.760001 0.353584 -1.144432 0.099145 -0.049828 -0.072481 0.132537 0.008192 0.043046 -0.002200 -0.062053 0.008229 -0.062025 0.028202 0.033823 9.177401 5.377941 0.420709 -0.295707 15.735295 1.614276 6.418968 0.091707 38 O 2.216981 2.105804 8.100112 -0.517999 33.743855 0.45593097E+03 0.10499585E+05 8.234684 6.559131 0.472288 2.207461 0.998722 26.698971 68.299819 0.751637 0.353855 -1.145101 0.044739 0.117089 -0.030710 0.129052 -0.024692 0.037880 0.023896 0.028022 0.025709 -0.058265 0.011219 0.047046 9.619007 8.298755 -3.149284 -2.405993 12.533354 4.435103 8.024913 0.096734 39 O 2.018346 7.079481 11.319868 -0.508951 34.515423 0.47375401E+03 0.11007743E+05 8.371619 6.709857 0.510223 2.221773 0.998772 26.650827 68.331515 0.739700 0.356373 -1.143839 0.052970 0.077942 0.061419 0.112486 -0.020840 -0.025456 -0.022870 0.078815 0.072503 -0.065952 0.014699 0.051253 9.728025 11.113647 -2.244053 5.368196 7.482366 -2.711486 10.588061 0.107701 40 O 5.525999 7.145396 0.810374 -0.524605 34.608575 0.47418698E+03 0.11021041E+05 8.374966 6.705785 0.509253 2.220353 0.998672 26.759012 68.633642 0.741058 0.355616 -1.144373 -0.066455 0.071534 -0.054122 0.111636 0.026091 -0.030576 0.019326 0.081940 0.100830 -0.072669 0.012789 0.059880 9.708258 10.720078 2.345598 5.196342 7.817107 3.018290 10.587587 0.082941 41 O 0.190655 1.232722 9.607335 -0.504714 31.226163 0.42714646E+03 0.96811499E+04 7.796693 6.332365 0.513886 2.224350 0.998550 26.453276 67.213737 0.767661 0.352035 -1.146161 -0.094403 0.045626 0.075215 0.129039 0.007241 0.042282 -0.004193 -0.069445 0.007264 -0.063901 0.029638 0.034263 8.942775 5.334760 0.575092 -0.300624 15.173019 1.672029 6.320546 0.099610 42 O -0.291590 3.344309 10.189451 -0.507077 32.622142 0.43948792E+03 0.10024910E+05 8.028272 6.421374 0.523218 2.224728 0.998878 26.523887 67.452436 0.763189 0.351836 -1.147140 -0.046210 -0.115056 0.033991 0.128564 -0.024216 0.037007 0.026733 0.029040 0.021407 -0.059453 0.013338 0.046115 9.353912 7.679816 -2.816638 -2.381959 12.295125 4.445862 8.086796 0.104465 43 O 5.989602 5.912673 11.810198 -0.513036 34.162988 0.45282553E+03 0.10401852E+05 8.297838 6.537718 0.511374 2.226513 0.998679 26.414520 67.309106 0.753310 0.353959 -1.145943 0.013116 0.002394 -0.115237 0.116005 0.002074 -0.022134 -0.001701 -0.052425 -0.162441 -0.061955 0.008519 0.053435 9.840307 16.894625 -0.710848 -3.587460 5.314238 0.237255 7.312058 0.091821 44 O 7.661134 5.674455 10.344038 -0.501687 28.016964 0.39874279E+03 0.88826273E+04 7.207005 6.091551 0.519896 2.231050 0.998238 26.186326 65.948145 0.787886 0.348975 -1.148747 -0.112686 0.005724 0.002185 0.112852 0.003386 -0.035861 -0.001832 -0.092341 -0.027112 -0.064769 0.013742 0.051027 7.982764 8.611214 -0.271174 -3.422431 5.229181 0.464721 10.107896 0.117400 45 O 0.292624 9.998234 9.571103 -0.511280 32.029425 0.43616116E+03 0.99413081E+04 7.952924 6.412858 0.470708 2.210933 0.998337 26.559498 67.765072 0.760015 0.353580 -1.144436 -0.099147 -0.049827 0.072479 0.132537 -0.008194 0.043042 0.002201 -0.062050 0.008231 -0.062020 0.028201 0.033819 9.177191 5.377834 -0.420710 -0.295692 15.734911 -1.614213 6.418828 0.091720 46 O -0.288934 7.887804 10.015541 -0.517996 33.743580 0.45592680E+03 0.10499465E+05 8.234639 6.559102 0.472289 2.207463 0.998722 26.698865 68.299467 0.751639 0.353855 -1.145101 -0.044741 0.117087 0.030710 0.129051 0.024691 0.037878 -0.023894 0.028022 0.025712 -0.058262 0.011217 0.047044 9.618947 8.298710 3.149262 -2.405982 12.533260 -4.435068 8.024870 0.096752 47 O -0.090299 1.297481 6.795785 -0.508955 34.515905 0.47376169E+03 0.11007968E+05 8.371701 6.709915 0.510234 2.221774 0.998772 26.650988 68.332110 0.739696 0.356373 -1.143838 -0.052972 0.077940 -0.061421 0.112486 0.020840 -0.025454 0.022872 0.078820 0.072509 -0.065955 0.014703 0.051252 9.728124 11.113750 2.244085 5.368262 7.482449 2.711524 10.588175 0.107689 48 O 7.944016 1.363396 5.228177 -0.524600 34.608786 0.47419022E+03 0.11021137E+05 8.375008 6.705814 0.509267 2.220357 0.998672 26.759039 68.633802 0.741055 0.355616 -1.144372 0.066456 0.071533 0.054123 0.111637 -0.026092 -0.030579 -0.019328 0.081946 0.100839 -0.072674 0.012790 0.059884 9.708309 10.720125 -2.345617 5.196376 7.817154 -3.018314 10.587647 0.082919 49 O 1.737392 7.014722 8.508318 -0.504711 31.226695 0.42715470E+03 0.96813917E+04 7.796827 6.332463 0.513895 2.224357 0.998550 26.453245 67.214036 0.767648 0.352040 -1.146157 0.094405 0.045625 -0.075217 0.129041 -0.007242 0.042278 0.004193 -0.069444 0.007262 -0.063897 0.029634 0.034263 8.942940 5.334847 -0.575095 -0.300637 15.173318 -1.672079 6.320656 0.099613 50 O 2.219637 9.126309 7.926202 -0.507078 32.622179 0.43948827E+03 0.10024921E+05 8.028295 6.421388 0.523222 2.224731 0.998878 26.523819 67.452317 0.763186 0.351837 -1.147139 0.046213 -0.115058 -0.033995 0.128567 0.024212 0.037002 -0.026731 0.029045 0.021405 -0.059447 0.013335 0.046112 9.353945 7.679836 2.816648 -2.381961 12.295185 -4.445882 8.086815 0.104454 51 O 5.558944 0.130673 6.305455 -0.513031 34.162287 0.45281494E+03 0.10401551E+05 8.297755 6.537664 0.511375 2.226519 0.998679 26.414153 67.308063 0.753309 0.353961 -1.145941 -0.013104 0.002394 0.115243 0.116010 -0.002074 -0.022113 0.001701 -0.052410 -0.162399 -0.061929 0.008508 0.053421 9.840194 16.894408 0.710839 -3.587403 5.314199 -0.237254 7.311975 0.091873 52 O 3.887413 11.456455 7.771615 -0.501685 28.016013 0.39872691E+03 0.88821791E+04 7.206822 6.091411 0.519916 2.231060 0.998238 26.186010 65.946857 0.787899 0.348973 -1.148749 0.112688 0.005724 -0.002176 0.112854 -0.003386 -0.035846 0.001833 -0.092327 -0.027084 -0.064751 0.013736 0.051015 7.982549 8.610959 0.271164 -3.422312 5.229069 -0.464708 10.107619 0.117417 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.935105 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= 95396 The rms potential error without charges in kcal/mol is= 7.37674 The rms potential error with partial charges in kcal/mol is= 2.55481 The RRMSE value at monopole order= 0.34633 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.55510 The RRMSE value at monopole order with cloud penetration is= 0.34637 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.77354 The RRMSE value at dipole order= 0.10486 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76379 The RRMSE value at dipole order with cloud penetration= 0.10354 ****************************************************** 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.