64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.229300 0.000000 0.000000 }, { -1.865613 10.025901 0.000000 }, { 0.000000 0.000000 13.042900 }] Eu 0.657578 2.828708 11.818041 1.387192 Eu 5.638915 2.184243 5.296591 1.387190 Eu 4.706109 7.197193 1.224859 1.387199 Eu -0.275228 7.841658 7.746309 1.387193 P 5.572809 0.690985 0.638711 1.319949 P 0.723684 4.321965 7.160161 1.319946 P -0.209122 9.334916 12.404189 1.319951 P 4.640003 5.703936 5.882739 1.319947 H 3.940740 1.856797 0.571279 0.433215 H 6.252318 -0.010026 3.400284 0.399801 H 0.259673 0.846186 1.973391 0.148360 H 2.355753 3.156154 7.092729 0.433216 H 0.044175 5.022976 9.921734 0.399805 H 6.036821 4.166764 8.494841 0.148361 H 1.422947 8.169104 12.471621 0.433216 H 0.976982 0.010026 9.642616 0.399804 H 5.104014 9.179715 11.069509 0.148365 H 3.007934 6.869747 5.950171 0.433216 H 5.319512 5.002925 3.121166 0.399805 H -0.673134 5.859137 4.548059 0.148364 C 6.594056 1.238199 2.051648 -0.191954 C -0.514070 2.747097 2.136427 0.628003 C 2.234747 5.566380 12.724653 0.509902 C -0.297562 3.774752 8.573098 -0.191952 C -0.418737 2.265854 8.657877 0.627997 C 2.196134 9.472471 6.203203 0.509914 C -1.230369 8.787702 10.991252 -0.191968 C -1.351543 7.278804 10.906473 0.628009 C 3.128940 4.459521 0.318247 0.509897 C 5.661249 6.251149 4.469802 -0.191963 C -1.446876 7.760047 4.385023 0.628002 C 3.167553 0.553430 6.839697 0.509915 O 4.137866 1.213134 1.039519 -0.659287 O 6.060580 1.323419 12.407711 -0.746120 O 3.684833 9.222826 0.695187 -0.732151 O 5.962774 0.737906 3.230726 -0.492869 O -0.034440 3.343638 1.141254 -0.510155 O 6.333477 3.314563 3.200728 -0.550632 O 1.222645 5.193417 12.111637 -0.468395 O 2.602207 6.742418 12.925514 -0.474850 O 2.158627 3.799816 7.560969 -0.659284 O 0.235913 3.689532 5.886261 -0.746123 O 0.746048 5.816025 7.216637 -0.732154 O 0.333719 4.275044 9.752176 -0.492880 O 6.330933 1.669313 7.662704 -0.510158 O -0.036984 1.698388 9.722178 -0.550631 O 3.208236 9.845435 5.590187 -0.468420 O 1.828674 8.296433 6.404064 -0.474831 O 1.225821 8.812767 12.003381 -0.659285 O -0.696893 8.702482 0.635189 -0.746123 O 1.678854 0.803075 12.347713 -0.732148 O -0.599087 9.287995 9.812174 -0.492871 O 5.398127 6.682263 11.901646 -0.510167 O -0.969790 6.711338 9.842172 -0.550630 O 4.141042 4.832484 0.931263 -0.468395 O 2.761480 3.283483 0.117386 -0.474850 O 3.205060 6.226085 5.481931 -0.659282 O 5.127774 6.336369 7.156639 -0.746125 O 4.617639 4.209876 5.826263 -0.732155 O 5.029968 5.750857 3.290724 -0.492880 O -0.967246 8.356588 5.380196 -0.510162 O 5.400671 8.327513 3.320722 -0.550633 O 2.155451 0.180466 7.452713 -0.468420 O 3.535013 1.729468 6.638836 -0.474830 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 0.657578 2.828708 11.818041 1.387192 203.190848 0.56271757E+04 0.22579497E+06 23.783106 21.319027 0.600134 1.885205 0.999017 91.888223 244.468350 0.503972 0.302883 -1.280643 -0.009092 -0.062074 0.013755 0.064227 -0.111222 -0.086013 0.016215 0.236103 -0.315725 -0.136544 -0.099928 0.236472 25.616745 19.764279 3.647933 1.631719 28.312229 -1.849145 28.773726 0.013482 2 Eu 5.638915 2.184243 5.296591 1.387190 203.190671 0.56271734E+04 0.22579487E+06 23.783108 21.319034 0.600105 1.885198 0.999017 91.888152 244.468229 0.503972 0.302884 -1.280643 0.009098 0.062073 0.013764 0.064229 -0.111217 0.086008 -0.016220 0.236102 -0.315734 -0.136538 -0.099931 0.236469 25.616741 19.764241 3.647918 -1.631694 28.312272 1.849148 28.773709 0.013474 3 Eu 4.706109 7.197193 1.224859 1.387199 203.190588 0.56271644E+04 0.22579439E+06 23.783075 21.318998 0.600147 1.885209 0.999017 91.888193 244.468147 0.503973 0.302883 -1.280644 0.009100 0.062072 -0.013764 0.064228 -0.111222 -0.086016 0.016220 0.236108 -0.315736 -0.136545 -0.099933 0.236478 25.616712 19.764253 3.647938 1.631716 28.312186 -1.849129 28.773695 0.013486 4 Eu -0.275228 7.841658 7.746309 1.387193 203.190582 0.56271690E+04 0.22579464E+06 23.783092 21.319020 0.600119 1.885201 0.999017 91.888164 244.468192 0.503972 0.302884 -1.280643 -0.009100 -0.062073 -0.013757 0.064227 -0.111217 0.086012 -0.016223 0.236107 -0.315741 -0.136539 -0.099934 0.236473 25.616724 19.764229 3.647922 -1.631692 28.312238 1.849140 28.773704 0.013478 5 P 5.572809 0.690985 0.638711 1.319949 64.527055 0.12499472E+04 0.37599724E+05 12.939924 11.206094 0.338186 1.906920 0.999699 47.598088 146.159767 0.540462 0.376746 -1.110494 -0.103178 -0.063708 -0.060890 0.135690 -0.007506 -0.030425 0.001934 0.101236 0.109991 -0.069504 0.004207 0.065297 13.924533 13.244426 -0.460240 -0.728565 15.185232 0.143723 13.343942 0.016386 6 P 0.723684 4.321965 7.160161 1.319946 64.527441 0.12499572E+04 0.37600083E+05 12.939940 11.206111 0.338204 1.906923 0.999699 47.598292 146.160254 0.540464 0.376744 -1.110496 0.103182 0.063709 -0.060896 0.135697 -0.007508 0.030433 -0.001932 0.101230 0.109974 -0.069499 0.004197 0.065301 13.924545 13.244412 -0.460223 0.728568 15.185234 -0.143716 13.343990 0.016390 7 P -0.209122 9.334916 12.404189 1.319951 64.527426 0.12499557E+04 0.37600034E+05 12.939951 11.206116 0.338186 1.906918 0.999699 47.598306 146.160414 0.540463 0.376744 -1.110495 0.103181 0.063708 0.060896 0.135695 -0.007507 -0.030432 0.001932 0.101232 0.109972 -0.069499 0.004198 0.065301 13.924562 13.244446 -0.460235 -0.728565 15.185266 0.143727 13.343974 0.016377 8 P 4.640003 5.703936 5.882739 1.319947 64.527686 0.12499626E+04 0.37600282E+05 12.939959 11.206126 0.338202 1.906922 0.999699 47.598447 146.160736 0.540464 0.376743 -1.110496 -0.103184 -0.063709 0.060900 0.135701 -0.007509 0.030437 -0.001930 0.101229 0.109962 -0.069497 0.004192 0.065304 13.924566 13.244425 -0.460219 0.728566 15.185262 -0.143721 13.344012 0.016383 9 H 3.940740 1.856797 0.571279 0.433215 0.350568 0.19969279E+01 0.14399036E+02 0.947912 0.927523 -1.243766 2.463059 0.999987 2.249591 6.118043 0.525795 1.615542 -0.643633 -0.008320 0.007151 -0.008563 0.013917 0.002179 -0.003289 -0.002628 0.002194 0.007146 -0.003731 -0.002317 0.006048 0.955748 0.937023 -0.146913 0.069251 1.066398 -0.105840 0.863824 0.002033 10 H 6.252318 -0.010026 3.400284 0.399801 0.389331 0.22490524E+01 0.16619658E+02 0.996260 0.968542 -1.236488 2.445508 0.999956 2.347886 6.355309 0.529926 1.564115 -0.652242 0.001804 -0.018100 0.005049 0.018877 0.004435 -0.004975 -0.006195 -0.001641 0.013517 -0.006767 -0.004638 0.011405 1.009629 0.882172 -0.097107 -0.002527 1.192715 -0.143529 0.954001 0.001902 11 H 0.259673 0.846186 1.973391 0.148360 1.076621 0.86519014E+01 0.87461585E+02 1.811542 1.778303 -1.271847 2.297954 0.993961 3.622147 10.621029 0.442048 1.370664 -0.690141 0.048588 -0.018347 0.005489 0.052226 -0.000426 0.000361 -0.003753 0.019529 -0.009855 -0.010170 -0.001260 0.011430 1.828663 2.109533 -0.299646 -0.189428 1.758568 0.059807 1.617887 0.000667 12 H 2.355753 3.156154 7.092729 0.433216 0.350555 0.19968385E+01 0.14398251E+02 0.947897 0.927509 -1.243784 2.463060 0.999988 2.249547 6.117922 0.525793 1.615566 -0.643630 0.008321 -0.007154 -0.008563 0.013919 0.002178 0.003289 0.002628 0.002192 0.007142 -0.003729 -0.002318 0.006047 0.955733 0.937008 -0.146909 -0.069249 1.066380 0.105838 0.863812 0.002035 13 H 0.044175 5.022976 9.921734 0.399805 0.389330 0.22490468E+01 0.16619609E+02 0.996258 0.968541 -1.236489 2.445508 0.999956 2.347884 6.355305 0.529926 1.564115 -0.652242 -0.001804 0.018100 0.005048 0.018877 0.004434 0.004976 0.006195 -0.001641 0.013516 -0.006767 -0.004639 0.011405 1.009628 0.882171 -0.097106 0.002527 1.192711 0.143528 0.954000 0.001900 14 H 6.036821 4.166764 8.494841 0.148361 1.076631 0.86520027E+01 0.87462882E+02 1.811554 1.778314 -1.271859 2.297947 0.993961 3.622163 10.621099 0.442046 1.370665 -0.690140 -0.048588 0.018348 0.005489 0.052226 -0.000426 -0.000361 0.003754 0.019530 -0.009854 -0.010171 -0.001259 0.011430 1.828675 2.109550 -0.299650 0.189430 1.758579 -0.059809 1.617897 0.000671 15 H 1.422947 8.169104 12.471621 0.433216 0.350568 0.19969254E+01 0.14399011E+02 0.947910 0.927522 -1.243764 2.463060 0.999987 2.249588 6.118030 0.525796 1.615540 -0.643633 0.008320 -0.007151 0.008563 0.013917 0.002179 -0.003289 -0.002628 0.002194 0.007146 -0.003731 -0.002317 0.006048 0.955747 0.937022 -0.146913 0.069251 1.066396 -0.105840 0.863823 0.002034 16 H 0.976982 0.010026 9.642616 0.399804 0.389331 0.22490485E+01 0.16619619E+02 0.996258 0.968540 -1.236487 2.445509 0.999956 2.347882 6.355292 0.529927 1.564111 -0.652242 -0.001804 0.018100 -0.005049 0.018877 0.004434 -0.004976 -0.006195 -0.001641 0.013518 -0.006767 -0.004639 0.011406 1.009627 0.882170 -0.097107 -0.002527 1.192712 -0.143528 0.953999 0.001901 17 H 5.104014 9.179715 11.069509 0.148365 1.076613 0.86518261E+01 0.87460680E+02 1.811537 1.778298 -1.271856 2.297952 0.993961 3.622132 10.620994 0.442047 1.370670 -0.690140 -0.048588 0.018348 -0.005489 0.052226 -0.000426 0.000361 -0.003754 0.019530 -0.009855 -0.010171 -0.001259 0.011431 1.828658 2.109527 -0.299644 -0.189427 1.758564 0.059807 1.617883 0.000668 18 H 3.007934 6.869747 5.950171 0.433216 0.350555 0.19968369E+01 0.14398234E+02 0.947896 0.927508 -1.243782 2.463062 0.999988 2.249545 6.117912 0.525794 1.615564 -0.643630 -0.008321 0.007154 0.008563 0.013919 0.002178 0.003289 0.002628 0.002192 0.007143 -0.003729 -0.002318 0.006047 0.955732 0.937007 -0.146909 -0.069249 1.066379 0.105838 0.863811 0.002036 19 H 5.319512 5.002925 3.121166 0.399805 0.389332 0.22490553E+01 0.16619683E+02 0.996259 0.968541 -1.236488 2.445507 0.999956 2.347887 6.355309 0.529927 1.564110 -0.652242 0.001805 -0.018100 -0.005048 0.018877 0.004434 0.004976 0.006195 -0.001641 0.013517 -0.006766 -0.004639 0.011406 1.009628 0.882171 -0.097106 0.002527 1.192713 0.143528 0.954001 0.001900 20 H -0.673134 5.859137 4.548059 0.148364 1.076623 0.86519303E+01 0.87462001E+02 1.811549 1.778309 -1.271863 2.297947 0.993961 3.622150 10.621065 0.442045 1.370670 -0.690140 0.048587 -0.018348 -0.005489 0.052225 -0.000426 -0.000361 0.003754 0.019530 -0.009854 -0.010171 -0.001259 0.011430 1.828670 2.109543 -0.299648 0.189429 1.758574 -0.059808 1.617893 0.000672 21 C 6.594056 1.238199 2.051648 -0.191954 30.528227 0.49698438E+03 0.12047384E+05 8.426192 7.355350 -0.221818 1.921890 0.996551 29.692872 85.882697 0.618958 0.408221 -1.072532 -0.006773 -0.039775 0.172373 0.177032 0.015505 -0.072632 -0.035874 0.062520 0.024911 -0.067211 -0.033055 0.100266 9.105397 7.008614 0.539212 -0.500369 10.673195 0.017808 9.634381 0.080319 22 C -0.514070 2.747097 2.136427 0.628003 22.032363 0.24610577E+03 0.50640111E+04 7.181191 5.553720 -0.041869 2.047793 0.999194 21.795133 60.363590 0.633368 0.469978 -1.023261 0.015837 0.046403 0.018810 0.052515 -0.020043 0.053543 -0.017638 0.110839 -0.147536 -0.071102 -0.032810 0.103912 8.049168 5.017789 0.339715 -2.370736 9.178335 0.678341 9.951380 0.010604 23 C 2.234747 5.566380 12.724653 0.509902 23.346452 0.26043130E+03 0.54025160E+04 7.283265 5.601170 0.290608 2.149186 0.999582 22.370025 60.997543 0.653593 0.451747 -1.039668 -0.053594 0.071408 -0.046673 0.100746 -0.010583 -0.096514 -0.006459 0.059084 0.229998 -0.082277 -0.057211 0.139487 8.160307 8.639996 1.255416 2.671490 10.336461 0.312012 5.504465 0.058905 24 C -0.297562 3.774752 8.573098 -0.191952 30.528203 0.49698320E+03 0.12047329E+05 8.426112 7.355280 -0.221767 1.921907 0.996551 29.692848 85.882077 0.618969 0.408214 -1.072538 0.006775 0.039775 0.172379 0.177038 0.015495 0.072639 0.035883 0.062522 0.024910 -0.067228 -0.033045 0.100273 9.105308 7.008561 0.539196 0.500372 10.673073 -0.017803 9.634290 0.080289 25 C -0.418737 2.265854 8.657877 0.627997 22.032580 0.24610866E+03 0.50640827E+04 7.181218 5.553740 -0.041852 2.047795 0.999194 21.795278 60.363963 0.633369 0.469976 -1.023263 -0.015834 -0.046407 0.018807 0.052517 -0.020041 -0.053545 0.017637 0.110852 -0.147534 -0.071102 -0.032816 0.103918 8.049198 5.017803 0.339717 2.370746 9.178372 -0.678341 9.951419 0.010601 26 C 2.196134 9.472471 6.203203 0.509914 23.345670 0.26042132E+03 0.54022694E+04 7.283215 5.601141 0.290543 2.149174 0.999582 22.369425 60.996136 0.653580 0.451760 -1.039659 0.053568 -0.071373 -0.046656 0.100700 -0.010602 0.096495 0.006473 0.059072 0.229953 -0.082286 -0.057174 0.139460 8.160248 8.639938 1.255421 -2.671469 10.336374 -0.312020 5.504432 0.058913 27 C -1.230369 8.787702 10.991252 -0.191968 30.528642 0.49699252E+03 0.12047616E+05 8.426209 7.355364 -0.221794 1.921895 0.996551 29.693124 85.883206 0.618964 0.408216 -1.072536 0.006777 0.039779 -0.172377 0.177037 0.015494 -0.072639 -0.035885 0.062527 0.024911 -0.067231 -0.033043 0.100274 9.105415 7.008622 0.539216 -0.500368 10.673221 0.017813 9.634403 0.080314 28 C -1.351543 7.278804 10.906473 0.628009 22.032586 0.24610861E+03 0.50640823E+04 7.181217 5.553738 -0.041841 2.047798 0.999194 21.795300 60.364053 0.633369 0.469975 -1.023263 -0.015836 -0.046410 -0.018803 0.052519 -0.020040 0.053546 -0.017637 0.110862 -0.147530 -0.071102 -0.032820 0.103922 8.049199 5.017806 0.339717 -2.370746 9.178370 0.678346 9.951419 0.010601 29 C 3.128940 4.459521 0.318247 0.509897 23.346519 0.26043215E+03 0.54025387E+04 7.283281 5.601181 0.290603 2.149183 0.999582 22.370070 60.997719 0.653592 0.451748 -1.039668 0.053594 -0.071408 0.046674 0.100746 -0.010584 -0.096514 -0.006459 0.059084 0.229997 -0.082277 -0.057210 0.139487 8.160326 8.640015 1.255421 2.671497 10.336487 0.312013 5.504476 0.058904 30 C 5.661249 6.251149 4.469802 -0.191963 30.528573 0.49699054E+03 0.12047544E+05 8.426148 7.355309 -0.221759 1.921907 0.996551 29.693082 85.882716 0.618972 0.408211 -1.072540 -0.006778 -0.039778 -0.172382 0.177042 0.015488 0.072645 0.035891 0.062525 0.024909 -0.067241 -0.033037 0.100279 9.105348 7.008580 0.539204 0.500371 10.673129 -0.017810 9.634335 0.080288 31 C -1.446876 7.760047 4.385023 0.628002 22.032732 0.24611054E+03 0.50641305E+04 7.181238 5.553753 -0.041837 2.047797 0.999194 21.795396 60.364318 0.633370 0.469974 -1.023264 0.015833 0.046412 -0.018803 0.052520 -0.020040 -0.053547 0.017637 0.110866 -0.147530 -0.071102 -0.032822 0.103924 8.049222 5.017816 0.339718 2.370753 9.178401 -0.678345 9.951450 0.010600 32 C 3.167553 0.553430 6.839697 0.509915 23.345671 0.26042130E+03 0.54022691E+04 7.283216 5.601142 0.290541 2.149174 0.999582 22.369425 60.996146 0.653580 0.451760 -1.039659 -0.053568 0.071373 0.046657 0.100700 -0.010602 0.096495 0.006473 0.059073 0.229952 -0.082286 -0.057173 0.139460 8.160249 8.639939 1.255422 -2.671469 10.336376 -0.312020 5.504432 0.058911 33 O 4.137866 1.213134 1.039519 -0.659287 26.450296 0.45136546E+03 0.10434873E+05 7.103437 6.603516 -0.084510 2.054875 0.996262 26.717503 69.926152 0.731297 0.362288 -1.131119 -0.048221 -0.060584 0.049256 0.091771 -0.046954 -0.005384 -0.009983 0.027367 -0.085963 -0.043228 -0.020037 0.063265 7.387550 9.838313 -2.261694 0.280284 7.004027 -0.276728 5.320309 0.019247 34 O 6.060580 1.323419 12.407711 -0.746120 37.806716 0.69422533E+03 0.17725269E+05 8.846612 8.132759 0.319390 2.118123 0.997374 30.072056 80.497681 0.671440 0.357278 -1.144536 -0.012591 -0.015543 -0.108051 0.109887 0.018958 0.007812 0.002693 0.001354 0.049905 -0.027572 0.005691 0.021880 9.268500 8.480701 1.365053 -2.957959 7.907529 -2.231336 11.417269 0.104553 35 O 3.684833 9.222826 0.695187 -0.732151 41.597646 0.71020526E+03 0.18248638E+05 9.512675 8.283765 0.032443 2.046532 0.993952 29.572939 79.582463 0.657895 0.362329 -1.139782 -0.050780 -0.053464 -0.029397 0.079380 0.010050 0.007149 0.007558 0.007717 -0.009082 -0.010733 -0.006659 0.017392 10.285188 7.794609 -0.645100 0.424611 16.394904 0.293657 6.666052 0.096604 36 O 5.962774 0.737906 3.230726 -0.492869 29.612124 0.47351233E+03 0.11112106E+05 7.763551 6.837173 -0.185047 1.998372 0.997511 26.612653 70.867882 0.704998 0.370214 -1.121638 0.057901 0.044958 -0.135877 0.154391 0.036178 -0.051102 -0.087946 -0.024346 0.125456 -0.075130 -0.056676 0.131805 8.326591 5.582262 0.171889 -1.919187 8.300177 -2.078215 11.097334 0.075755 37 O -0.034440 3.343638 1.141254 -0.510155 33.520605 0.50558478E+03 0.11923911E+05 8.135770 6.915224 0.508772 2.219877 0.998276 26.752652 68.804883 0.732203 0.354691 -1.146726 -0.006045 0.017591 0.052168 0.055385 -0.017687 0.000698 -0.023356 0.033830 0.034721 -0.039380 0.010618 0.028761 8.835361 7.477753 1.688551 -3.600190 7.408045 -2.499228 11.620286 0.173391 38 O 6.333477 3.314563 3.200728 -0.550632 36.309701 0.52037922E+03 0.12340112E+05 8.612418 7.000685 0.432521 2.216722 0.993986 26.572861 68.140444 0.731332 0.353177 -1.149955 0.029910 0.027178 -0.026525 0.048341 -0.035930 0.005816 0.045879 0.066210 0.056997 -0.078778 0.027481 0.051297 9.666973 6.015472 -1.651926 -2.520919 9.271786 3.878091 13.713661 0.055633 39 O 1.222645 5.193417 12.111637 -0.468395 33.583642 0.48717630E+03 0.11390086E+05 8.210233 6.835779 0.427369 2.217306 0.996341 25.967417 66.616722 0.728357 0.359684 -1.142086 0.010395 0.067296 0.004153 0.068221 0.026947 -0.001533 0.007518 0.069594 0.090086 -0.059671 0.028547 0.031124 9.005270 10.930763 2.424473 3.820544 8.187735 1.413596 7.897311 0.148602 40 O 2.602207 6.742418 12.925514 -0.474850 32.494686 0.46278647E+03 0.10662301E+05 7.982536 6.606285 0.520873 2.249317 0.997899 25.699783 65.058551 0.751745 0.353643 -1.149031 -0.040954 0.005688 -0.053329 0.067480 0.021813 -0.032079 0.012462 -0.075758 0.005923 -0.062802 0.019574 0.043228 8.810558 7.649356 2.009516 1.126508 13.557565 1.042630 5.224753 0.117471 41 O 2.158627 3.799816 7.560969 -0.659284 26.449924 0.45135783E+03 0.10434647E+05 7.103359 6.603450 -0.084495 2.054885 0.996261 26.717298 69.925342 0.731303 0.362286 -1.131120 0.048219 0.060583 0.049258 0.091770 -0.046957 0.005383 0.009982 0.027360 -0.085975 -0.043229 -0.020041 0.063270 7.387464 9.838189 -2.261656 -0.280280 7.003942 0.276724 5.320260 0.019253 42 O 0.235913 3.689532 5.886261 -0.746123 37.806873 0.69422867E+03 0.17725371E+05 8.846618 8.132762 0.319399 2.118124 0.997374 30.072190 80.498003 0.671442 0.357277 -1.144537 0.012588 0.015540 -0.108048 0.109883 0.018952 -0.007802 -0.002688 0.001348 0.049895 -0.027564 0.005697 0.021866 9.268507 8.480697 1.365052 2.957958 7.907534 2.231342 11.417289 0.104548 43 O 0.746048 5.816025 7.216637 -0.732154 41.597928 0.71021231E+03 0.18248866E+05 9.512717 8.283804 0.032430 2.046526 0.993952 29.573091 79.582995 0.657894 0.362329 -1.139782 0.050777 0.053461 -0.029395 0.079376 0.010045 -0.007142 -0.007556 0.007715 -0.009081 -0.010730 -0.006651 0.017381 10.285228 7.794640 -0.645098 -0.424612 16.394960 -0.293653 6.666084 0.096597 44 O 0.333719 4.275044 9.752176 -0.492880 29.612509 0.47351971E+03 0.11112325E+05 7.763624 6.837232 -0.185061 1.998364 0.997511 26.612856 70.868612 0.704994 0.370215 -1.121637 -0.057901 -0.044963 -0.135882 0.154396 0.036172 0.051111 0.087950 -0.024346 0.125455 -0.075135 -0.056676 0.131811 8.326673 5.582312 0.171896 1.919220 8.300239 2.078228 11.097468 0.075742 45 O 6.330933 1.669313 7.662704 -0.510158 33.520746 0.50558738E+03 0.11923976E+05 8.135740 6.915200 0.508810 2.219886 0.998276 26.752881 68.805267 0.732212 0.354686 -1.146730 0.006045 -0.017586 0.052167 0.055382 -0.017679 -0.000701 0.023367 0.033867 0.034753 -0.039398 0.010628 0.028771 8.835326 7.477716 1.688541 3.600169 7.408018 2.499218 11.620244 0.173380 46 O -0.036984 1.698388 9.722178 -0.550631 36.309663 0.52037845E+03 0.12340086E+05 8.612399 7.000672 0.432528 2.216724 0.993986 26.572881 68.140430 0.731334 0.353176 -1.149956 -0.029909 -0.027175 -0.026525 0.048338 -0.035930 -0.005819 -0.045880 0.066224 0.057004 -0.078785 0.027488 0.051296 9.666950 6.015460 -1.651920 2.520911 9.271765 -3.878079 13.713624 0.055628 47 O 3.208236 9.845435 5.590187 -0.468420 33.583451 0.48717412E+03 0.11390035E+05 8.210264 6.835810 0.427342 2.217303 0.996340 25.967181 66.616346 0.728347 0.359689 -1.142081 -0.010374 -0.067302 0.004140 0.068222 0.026925 0.001518 -0.007501 0.069578 0.090047 -0.059642 0.028527 0.031114 9.005302 10.930791 2.424484 -3.820550 8.187776 -1.413601 7.897338 0.148544 48 O 1.828674 8.296433 6.404064 -0.474831 32.493361 0.46276416E+03 0.10661672E+05 7.982410 6.606193 0.520846 2.249321 0.997899 25.698944 65.056364 0.751738 0.353650 -1.149024 0.040963 -0.005705 -0.053335 0.067492 0.021764 0.032033 -0.012430 -0.075743 0.005857 -0.062728 0.019522 0.043206 8.810412 7.649234 2.009491 -1.126485 13.557317 -1.042616 5.224683 0.117531 49 O 1.225821 8.812767 12.003381 -0.659285 26.450204 0.45136352E+03 0.10434816E+05 7.103421 6.603502 -0.084511 2.054876 0.996262 26.717454 69.925980 0.731298 0.362288 -1.131119 0.048221 0.060584 -0.049256 0.091771 -0.046952 -0.005384 -0.009983 0.027368 -0.085963 -0.043227 -0.020037 0.063264 7.387532 9.838287 -2.261687 0.280283 7.004011 -0.276728 5.320299 0.019251 50 O -0.696893 8.702482 0.635189 -0.746123 37.807020 0.69423200E+03 0.17725473E+05 8.846627 8.132771 0.319389 2.118120 0.997374 30.072285 80.498244 0.671443 0.357276 -1.144538 0.012586 0.015539 0.108047 0.109881 0.018948 0.007797 0.002681 0.001349 0.049893 -0.027560 0.005702 0.021858 9.268517 8.480714 1.365057 -2.957966 7.907542 -2.231342 11.417293 0.104557 51 O 1.678854 0.803075 12.347713 -0.732148 41.597765 0.71020744E+03 0.18248706E+05 9.512684 8.283770 0.032440 2.046531 0.993952 29.573004 79.582637 0.657896 0.362328 -1.139783 0.050778 0.053463 0.029397 0.079378 0.010046 0.007146 0.007558 0.007714 -0.009083 -0.010730 -0.006655 0.017385 10.285198 7.794615 -0.645097 0.424612 16.394923 0.293658 6.666057 0.096608 52 O -0.599087 9.287995 9.812174 -0.492871 29.612233 0.47351427E+03 0.11112156E+05 7.763541 6.837164 -0.185029 1.998376 0.997511 26.612767 70.868060 0.705002 0.370212 -1.121641 -0.057901 -0.044962 0.135885 0.154398 0.036168 -0.051113 -0.087954 -0.024348 0.125462 -0.075139 -0.056676 0.131815 8.326580 5.582255 0.171890 -1.919184 8.300165 -2.078214 11.097320 0.075749 53 O 5.398127 6.682263 11.901646 -0.510167 33.521149 0.50559478E+03 0.11924185E+05 8.135761 6.915215 0.508801 2.219883 0.998276 26.753166 68.805923 0.732217 0.354683 -1.146734 0.006043 -0.017583 -0.052164 0.055378 -0.017670 0.000707 -0.023389 0.033914 0.034780 -0.039425 0.010637 0.028788 8.835352 7.477744 1.688550 -3.600186 7.408037 -2.499227 11.620274 0.173373 54 O -0.969790 6.711338 9.842172 -0.550630 36.309867 0.52038168E+03 0.12340182E+05 8.612430 7.000693 0.432508 2.216717 0.993986 26.572952 68.140672 0.731333 0.353176 -1.149956 -0.029910 -0.027177 0.026524 0.048339 -0.035932 0.005824 0.045881 0.066228 0.056990 -0.078788 0.027494 0.051295 9.666987 6.015478 -1.651928 -2.520923 9.271799 3.878100 13.713685 0.055637 55 O 4.141042 4.832484 0.931263 -0.468395 33.583734 0.48717783E+03 0.11390132E+05 8.210251 6.835793 0.427360 2.217303 0.996341 25.967444 66.616849 0.728355 0.359684 -1.142085 -0.010395 -0.067297 -0.004153 0.068221 0.026948 -0.001533 0.007518 0.069595 0.090083 -0.059671 0.028548 0.031124 9.005290 10.930787 2.424482 3.820553 8.187757 1.413601 7.897327 0.148602 56 O 2.761480 3.283483 0.117386 -0.474850 32.494702 0.46278652E+03 0.10662303E+05 7.982540 6.606287 0.520865 2.249315 0.997899 25.699777 65.058551 0.751745 0.353643 -1.149031 0.040954 -0.005688 0.053329 0.067480 0.021812 -0.032079 0.012462 -0.075758 0.005922 -0.062801 0.019574 0.043228 8.810564 7.649361 2.009520 1.126509 13.557575 1.042631 5.224755 0.117464 57 O 3.205060 6.226085 5.481931 -0.659282 26.449879 0.45135687E+03 0.10434620E+05 7.103352 6.603444 -0.084497 2.054885 0.996261 26.717272 69.925257 0.731303 0.362287 -1.131120 -0.048218 -0.060583 -0.049257 0.091770 -0.046957 0.005383 0.009983 0.027361 -0.085975 -0.043229 -0.020041 0.063269 7.387456 9.838177 -2.261653 -0.280279 7.003935 0.276724 5.320255 0.019256 58 O 5.127774 6.336369 7.156639 -0.746125 37.807071 0.69423293E+03 0.17725500E+05 8.846625 8.132767 0.319401 2.118124 0.997374 30.072347 80.498374 0.671444 0.357275 -1.144539 -0.012585 -0.015538 0.108045 0.109880 0.018945 -0.007793 -0.002678 0.001347 0.049888 -0.027556 0.005705 0.021851 9.268514 8.480701 1.365054 2.957961 7.907540 2.231345 11.417301 0.104547 59 O 4.617639 4.209876 5.826263 -0.732155 41.598115 0.71021590E+03 0.18248980E+05 9.512736 8.283818 0.032430 2.046525 0.993952 29.573182 79.583262 0.657894 0.362328 -1.139783 -0.050776 -0.053461 0.029395 0.079374 0.010041 -0.007140 -0.007556 0.007710 -0.009077 -0.010728 -0.006649 0.017377 10.285250 7.794654 -0.645098 -0.424613 16.395003 -0.293655 6.666095 0.096589 60 O 5.029968 5.750857 3.290724 -0.492880 29.612560 0.47352051E+03 0.11112341E+05 7.763602 6.837213 -0.185037 1.998370 0.997511 26.612945 70.868699 0.704999 0.370212 -1.121640 0.057902 0.044965 0.135888 0.154402 0.036164 0.051119 0.087956 -0.024349 0.125460 -0.075142 -0.056676 0.131818 8.326648 5.582296 0.171895 1.919212 8.300220 2.078226 11.097429 0.075732 61 O -0.967246 8.356588 5.380196 -0.510162 33.521070 0.50559322E+03 0.11924135E+05 8.135732 6.915191 0.508827 2.219889 0.998276 26.753191 68.805881 0.732221 0.354681 -1.146736 -0.006045 0.017581 -0.052165 0.055379 -0.017670 -0.000707 0.023388 0.033920 0.034787 -0.039427 0.010639 0.028787 8.835318 7.477709 1.688540 3.600167 7.408010 2.499218 11.620235 0.173373 62 O 5.400671 8.327513 3.320722 -0.550633 36.309959 0.52038322E+03 0.12340227E+05 8.612437 7.000699 0.432515 2.216718 0.993986 26.573012 68.140831 0.731334 0.353176 -1.149957 0.029908 0.027175 0.026524 0.048337 -0.035933 -0.005824 -0.045882 0.066237 0.057002 -0.078793 0.027498 0.051296 9.666995 6.015483 -1.651929 2.520924 9.271810 -3.878102 13.713692 0.055625 63 O 2.155451 0.180466 7.452713 -0.468420 33.583490 0.48717476E+03 0.11390054E+05 8.210272 6.835816 0.427337 2.217302 0.996340 25.967191 66.616398 0.728346 0.359689 -1.142080 0.010374 0.067302 -0.004140 0.068223 0.026925 0.001518 -0.007502 0.069579 0.090046 -0.059642 0.028527 0.031114 9.005311 10.930802 2.424488 -3.820554 8.187786 -1.413604 7.897345 0.148546 64 O 3.535013 1.729468 6.638836 -0.474830 32.493372 0.46276422E+03 0.10661675E+05 7.982415 6.606196 0.520841 2.249319 0.997899 25.698935 65.056360 0.751737 0.353651 -1.149024 -0.040962 0.005705 0.053336 0.067492 0.021764 0.032032 -0.012429 -0.075741 0.005857 -0.062727 0.019522 0.043205 8.810418 7.649239 2.009493 -1.126486 13.557328 -1.042617 5.224686 0.117528 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.902041 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= 9708 The rms potential error without charges in kcal/mol is= 4.93696 The rms potential error with partial charges in kcal/mol is= 1.28095 The RRMSE value at monopole order= 0.25946 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.29404 The RRMSE value at monopole order with cloud penetration is= 0.26211 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30240 The RRMSE value at dipole order= 0.06125 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29173 The RRMSE value at dipole order with cloud penetration= 0.05909 ****************************************************** 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.