108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.094000 0.000000 0.000000 }, { 5.047006 11.730003 0.000000 }, { 5.046984 2.416555 11.814444 }] Co 17.389933 9.379277 10.601101 0.937124 Co 4.700268 2.599940 3.136262 1.009977 Co 12.342939 11.840560 7.120565 0.936621 Co 9.747269 4.473339 2.770960 1.009257 Co 2.798057 4.767281 1.213343 0.937150 Co 15.487722 11.546618 8.678182 1.010005 Co 7.845051 2.305998 4.693879 0.936609 Co 10.440721 9.673219 9.043484 1.009240 H 13.884300 10.800429 1.792251 0.124868 H 3.985115 8.909348 0.500932 0.091370 H 10.217151 8.614405 0.217386 0.093763 H 9.936537 10.522179 1.475624 0.135369 H 9.919367 12.691364 8.794672 0.086450 H 3.356245 1.653622 7.098118 0.153508 H 4.553393 2.340577 7.812892 0.156052 H 13.884295 8.002853 4.114971 0.124967 H 14.079108 9.893934 5.406290 0.090772 H 10.217144 10.188877 5.689836 0.093157 H 9.936531 8.281103 4.431598 0.134488 H 14.966365 8.528473 8.926994 0.085330 H 13.450244 7.836212 10.623548 0.152201 H 14.647393 7.149257 9.908774 0.155962 H 6.303690 3.346129 10.022193 0.124869 H 6.108875 5.237210 11.313512 0.091370 H 9.970839 5.532153 11.597058 0.093763 H 10.251453 3.624379 10.338820 0.135369 H 10.268623 1.455194 3.019772 0.086450 H 16.831745 12.492936 4.716326 0.153508 H 15.634597 11.805981 4.001552 0.156052 H 6.303695 6.143705 7.699473 0.124966 H 6.108882 4.252624 6.408154 0.090772 H 9.970846 3.957681 6.124608 0.093157 H 10.251459 5.865455 7.382846 0.134488 H 5.221625 5.618085 2.887450 0.085330 H 6.737746 6.310346 1.190896 0.152200 H 5.540597 6.997301 1.905670 0.155962 C 11.697939 12.112125 2.625169 0.599235 C 11.883669 10.867461 1.781618 0.024445 C 13.120184 10.374381 1.475624 -0.163713 C 13.228191 9.236571 0.689964 0.086288 C 10.971172 9.065705 0.519836 0.082457 C 10.792508 10.208136 1.293682 -0.146707 C 8.356816 11.659653 8.883280 0.588197 C 9.532768 12.185807 8.049181 0.132158 C 4.310128 1.579538 7.263520 -0.389224 C 4.989456 1.770115 5.941484 0.688256 C 11.697935 6.691157 3.282053 0.599811 C 11.883664 7.935821 4.125604 0.024134 C 13.120179 8.428901 4.431598 -0.164541 C 13.228184 9.566711 5.217258 0.088356 C 10.971166 9.737577 5.387386 0.082840 C 10.792502 8.595146 4.613540 -0.145432 C 13.403815 9.560184 8.838386 0.588560 C 14.579764 9.034030 9.672485 0.133128 C 14.404127 7.910296 10.458146 -0.386902 C 15.083451 7.719719 11.780182 0.687692 C 8.490051 2.034433 9.189275 0.599235 C 8.304321 3.279097 10.032826 0.024446 C 7.067806 3.772177 10.338820 -0.163712 C 6.959799 4.909987 11.124480 0.086287 C 9.216818 5.080853 11.294608 0.082458 C 9.395482 3.938422 10.520762 -0.146707 C 11.831174 2.486905 2.931164 0.588197 C 10.655222 1.960751 3.765263 0.132158 C 15.877862 12.567020 4.550924 -0.389223 C 15.198534 12.376443 5.872960 0.688256 C 8.490055 7.455401 8.532391 0.599811 C 8.304326 6.210737 7.688840 0.024132 C 7.067811 5.717657 7.382846 -0.164541 C 6.959806 4.579847 6.597186 0.088356 C 9.216824 4.408981 6.427058 0.082840 C 9.395488 5.551412 7.200904 -0.145433 C 6.784175 4.586374 2.976058 0.588560 C 5.608226 5.112528 2.141959 0.133128 C 5.783863 6.236262 1.356298 -0.386903 C 5.104539 6.426839 0.034262 0.687692 N 12.175387 8.582799 0.189031 -0.236399 N 12.175380 10.220483 5.718191 -0.236849 N 8.012603 5.563759 11.625413 -0.236404 N 8.012610 3.926075 6.096253 -0.236846 O 7.620966 0.759677 3.306863 -0.541473 O 5.509302 0.900684 2.562553 -0.570824 O 8.548600 10.537402 9.406660 -0.608185 O 17.399021 12.313372 8.982522 -0.559826 O 10.604751 11.285720 7.983020 -0.609176 O 4.415109 2.507927 5.115654 -0.563061 O 6.243131 1.477401 5.874142 -0.599951 O 12.667969 6.313602 2.600359 -0.541934 O 10.556303 6.172595 3.344669 -0.571180 O 13.595602 10.682435 8.315006 -0.608542 O 12.352020 8.906465 8.739144 -0.559686 O 15.651747 9.934117 9.738646 -0.609985 O 9.462117 4.565352 0.791568 -0.563579 O 11.290142 5.595878 0.033080 -0.599631 O 12.567024 13.386881 8.507581 -0.541475 O 14.678688 13.245874 9.251891 -0.570827 O 11.639390 3.609156 2.407784 -0.608189 O 2.788969 1.833186 2.831922 -0.559823 O 9.583239 2.860838 3.831424 -0.609180 O 15.772881 11.638631 6.698790 -0.563064 O 13.944859 12.669157 5.940302 -0.599951 O 7.520021 7.832956 9.214085 -0.541930 O 9.631687 7.973963 8.469775 -0.571178 O 6.592388 3.464123 3.499438 -0.608539 O 7.835970 5.240093 3.075300 -0.559687 O 4.536243 4.212441 2.075798 -0.609983 O 10.725873 9.581206 11.022876 -0.563577 O 8.897848 8.550680 11.781364 -0.599631 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 Co 17.389933 9.379277 10.601101 0.937124 83.897706 0.16198499E+04 0.49500675E+05 15.863265 13.319971 0.680445 2.095300 0.993231 45.662138 120.401674 0.487985 0.410736 -1.141405 0.017904 -0.073529 -0.042855 0.086969 -0.033220 0.012684 -0.045525 0.165057 0.030244 -0.109277 0.019030 0.090248 18.575152 17.093962 -1.312164 -0.523723 19.035736 -0.403798 19.595757 2.817811 2 Co 4.700268 2.599940 3.136262 1.009977 97.836433 0.20302143E+04 0.64930132E+05 15.859449 13.544727 0.547087 2.066669 0.996407 43.941413 114.372795 0.565160 0.338867 -1.210798 -0.056568 -0.028144 0.000111 0.063182 -0.000928 -0.036513 0.030626 -0.122042 0.049770 -0.083469 0.010481 0.072988 17.990196 20.005036 -1.484425 2.436963 17.806031 -4.146701 16.159519 2.792584 3 Co 12.342939 11.840560 7.120565 0.936621 83.916472 0.16204477E+04 0.49526181E+05 15.868423 13.324657 0.682267 2.095502 0.993247 45.683691 120.488528 0.487751 0.410874 -1.141248 0.018089 0.072948 0.042424 0.086304 0.033476 -0.012588 -0.046126 0.165197 0.029962 -0.109764 0.019274 0.090490 18.580797 17.099205 1.313625 0.524476 19.041017 -0.404433 19.602170 2.813437 4 Co 9.747269 4.473339 2.770960 1.009257 97.874243 0.20311852E+04 0.64968203E+05 15.861924 13.546628 0.549553 2.067191 0.996364 43.954127 114.407792 0.565211 0.338801 -1.210872 -0.056585 0.028087 -0.000662 0.063176 0.001033 0.036240 0.030521 -0.121952 0.048074 -0.083055 0.010173 0.072881 17.993101 20.007785 1.484149 -2.437518 17.807924 -4.147452 16.163595 2.792111 5 Co 2.798057 4.767281 1.213343 0.937150 83.897590 0.16198462E+04 0.49500452E+05 15.863154 13.319881 0.680482 2.095317 0.993231 45.661651 120.399588 0.487992 0.410732 -1.141410 -0.017904 0.073529 0.042854 0.086968 -0.033224 0.012686 -0.045522 0.165055 0.030252 -0.109277 0.019029 0.090248 18.575020 17.093825 -1.312157 -0.523715 19.035611 -0.403787 19.595623 2.817827 6 Co 15.487722 11.546618 8.678182 1.010005 97.834498 0.20301632E+04 0.64928025E+05 15.859188 13.544512 0.547137 2.066690 0.996407 43.940949 114.370795 0.565168 0.338865 -1.210802 0.056568 0.028143 -0.000111 0.063182 -0.000923 -0.036508 0.030628 -0.122048 0.049783 -0.083469 0.010480 0.072989 17.989892 20.004672 -1.484384 2.436895 17.805746 -4.146616 16.159256 2.792602 7 Co 7.845051 2.305998 4.693879 0.936609 83.916504 0.16204490E+04 0.49526271E+05 15.868472 13.324697 0.682248 2.095494 0.993248 45.683873 120.489360 0.487748 0.410876 -1.141246 -0.018089 -0.072948 -0.042424 0.086304 0.033475 -0.012590 -0.046129 0.165197 0.029971 -0.109766 0.019276 0.090490 18.580853 17.099273 1.313626 0.524480 19.041063 -0.404442 19.602224 2.813430 8 Co 10.440721 9.673219 9.043484 1.009240 97.875585 0.20312203E+04 0.64969649E+05 15.862101 13.546772 0.549523 2.067178 0.996364 43.954451 114.409160 0.565206 0.338802 -1.210870 0.056585 -0.028087 0.000662 0.063176 0.001034 0.036241 0.030521 -0.121952 0.048073 -0.083055 0.010173 0.072882 17.993308 20.008039 1.484177 -2.437565 17.808114 -4.147507 16.163771 2.792102 9 H 13.884300 10.800429 1.792251 0.124868 1.000233 0.72146129E+01 0.68292706E+02 1.582094 1.517610 -0.929221 2.441981 0.998953 3.246672 8.620984 0.540513 1.197123 -0.728544 0.029481 0.017633 0.011828 0.036331 0.002233 0.002876 0.006351 0.019638 -0.039112 -0.016251 -0.000787 0.017038 1.588977 1.757638 0.322752 0.211932 1.570096 0.237151 1.439195 0.000369 10 H 3.985115 8.909348 0.500932 0.091370 1.131440 0.83288009E+01 0.82476255E+02 1.781877 1.678001 -0.971983 2.410904 0.997542 3.568873 9.988137 0.487895 1.267748 -0.711605 0.042787 -0.014812 -0.008415 0.046053 0.001255 0.002223 0.008487 0.020154 -0.033394 -0.016971 0.000934 0.016037 1.815898 2.182970 -0.449390 -0.249220 1.730026 0.175258 1.534698 -0.000076 11 H 10.217151 8.614405 0.217386 0.093763 1.074337 0.78032279E+01 0.75640155E+02 1.692013 1.602469 -0.824087 2.480556 0.999297 3.394345 9.245224 0.512025 1.234061 -0.720037 -0.042783 -0.021885 -0.012076 0.049550 0.005992 0.003094 0.007913 0.022906 -0.059361 -0.022758 -0.000640 0.023398 1.723511 1.872885 0.374472 0.302451 1.712911 0.273890 1.584736 0.000083 12 H 9.936537 10.522179 1.475624 0.135369 1.014163 0.74814337E+01 0.71406598E+02 1.601620 1.551792 -0.890964 2.468557 0.999365 3.168992 8.427331 0.531666 1.207017 -0.727633 -0.035931 0.015014 0.006457 0.039474 -0.000232 -0.000233 0.006520 0.025420 -0.029005 -0.015354 -0.002196 0.017550 1.594786 1.890115 -0.271527 -0.101841 1.518733 0.123343 1.375509 0.000330 13 H 9.919367 12.691364 8.794672 0.086450 1.205666 0.10149969E+02 0.10609436E+03 1.889248 1.865451 -1.218197 2.283519 0.992780 3.941037 11.504614 0.455768 1.285684 -0.705835 0.035404 0.025963 0.019809 0.048166 -0.005659 0.006718 0.003106 -0.007291 0.013638 -0.012254 0.004402 0.007852 1.912369 1.811400 0.184693 0.178690 1.872458 0.080242 2.053249 0.003627 14 H 3.356245 1.653622 7.098118 0.153508 1.042933 0.77389706E+01 0.75057497E+02 1.676464 1.604550 -1.167847 2.332459 0.997074 3.382042 9.292866 0.506222 1.247540 -0.716217 -0.024252 -0.003654 -0.004221 0.024886 -0.003027 0.008533 0.001319 0.000894 -0.019967 -0.011915 0.002692 0.009223 1.708647 2.267185 0.002581 0.138103 1.361352 -0.108957 1.497403 0.000633 15 H 4.553393 2.340577 7.812892 0.156052 0.980795 0.75800638E+01 0.73095381E+02 1.625446 1.603831 -0.767330 2.538815 0.999238 3.196005 8.740641 0.499130 1.272552 -0.713067 0.005889 0.012137 0.023810 0.027366 -0.001918 0.001563 0.004155 -0.011708 0.014892 -0.009020 0.000621 0.008399 1.631853 1.451097 0.232878 0.115229 1.869908 0.179557 1.574555 -0.000086 16 H 13.884295 8.002853 4.114971 0.124967 1.000803 0.72216720E+01 0.68391654E+02 1.584373 1.519699 -0.941332 2.437122 0.998800 3.248091 8.633132 0.539302 1.199247 -0.728057 0.029473 -0.017712 -0.011746 0.036336 -0.002174 -0.002813 0.006360 0.019716 -0.039027 -0.016242 -0.000787 0.017029 1.591292 1.760359 -0.323454 -0.212382 1.572361 0.237694 1.441156 0.000368 17 H 14.079108 9.893934 5.406290 0.090772 1.134221 0.83511061E+01 0.82731532E+02 1.782685 1.678554 -0.972948 2.409788 0.997489 3.571890 9.990408 0.488676 1.265197 -0.712144 0.043014 0.014942 0.008710 0.046361 -0.001242 -0.002227 0.008540 0.020271 -0.033387 -0.017037 0.000945 0.016092 1.816797 2.184549 0.450038 0.249568 1.730707 0.175430 1.535134 -0.000077 18 H 10.217144 10.188877 5.689836 0.093157 1.077258 0.78296564E+01 0.75957743E+02 1.694635 1.604819 -0.822031 2.480656 0.999326 3.399728 9.262525 0.511842 1.233505 -0.720144 -0.043182 0.022085 0.012012 0.049968 -0.005837 -0.003032 0.007889 0.022776 -0.059382 -0.022740 -0.000512 0.023252 1.726233 1.875931 -0.375373 -0.303194 1.715634 0.274607 1.587133 0.000082 19 H 9.936531 8.281103 4.431598 0.134488 1.016999 0.75077458E+01 0.71722487E+02 1.604877 1.554736 -0.896106 2.466491 0.999350 3.173375 8.443503 0.531038 1.207355 -0.727564 -0.036367 -0.015033 -0.006274 0.039849 0.000226 0.000299 0.006515 0.025352 -0.028775 -0.015307 -0.002172 0.017479 1.598064 1.894572 0.272594 0.102269 1.521698 0.123806 1.377923 0.000330 20 H 14.966365 8.528473 8.926994 0.085330 1.208801 0.10182287E+02 0.10650064E+03 1.891182 1.867286 -1.291067 2.258119 0.992556 3.946501 11.518561 0.456028 1.284126 -0.706156 0.035562 -0.026268 -0.020329 0.048662 0.005757 -0.006740 0.003007 -0.007216 0.013433 -0.012267 0.004456 0.007810 1.914361 1.813317 -0.185035 -0.178981 1.874332 0.080425 2.055434 0.003629 21 H 13.450244 7.836212 10.623548 0.152201 1.045312 0.77587622E+01 0.75278559E+02 1.677136 1.605101 -1.159651 2.335288 0.997166 3.385411 9.296275 0.506971 1.245213 -0.716732 -0.024784 0.003715 0.004518 0.025465 0.003064 -0.008490 0.001296 0.000845 -0.019866 -0.011864 0.002669 0.009195 1.709357 2.268548 -0.002538 -0.138240 1.361683 -0.109026 1.497841 0.000634 22 H 14.647393 7.149257 9.908774 0.155962 0.982069 0.75899293E+01 0.73193531E+02 1.624571 1.602957 -0.768096 2.537593 0.999245 3.197435 8.736625 0.500304 1.269514 -0.713696 0.005541 -0.012217 -0.024012 0.027505 0.001650 -0.001684 0.004070 -0.011634 0.014776 -0.008901 0.000612 0.008289 1.630968 1.450291 -0.232783 -0.115246 1.868882 0.179596 1.573731 -0.000086 23 H 6.303690 3.346129 10.022193 0.124869 1.000232 0.72146054E+01 0.68292616E+02 1.582093 1.517609 -0.929221 2.441981 0.998953 3.246670 8.620977 0.540513 1.197122 -0.728544 -0.029481 -0.017633 -0.011828 0.036331 0.002233 0.002876 0.006351 0.019638 -0.039112 -0.016251 -0.000787 0.017037 1.588975 1.757637 0.322752 0.211932 1.570095 0.237151 1.439194 0.000369 24 H 6.108875 5.237210 11.313512 0.091370 1.131439 0.83287898E+01 0.82476121E+02 1.781876 1.678000 -0.971983 2.410905 0.997542 3.568871 9.988131 0.487895 1.267749 -0.711605 -0.042787 0.014812 0.008415 0.046054 0.001255 0.002223 0.008487 0.020154 -0.033394 -0.016971 0.000934 0.016037 1.815897 2.182969 -0.449390 -0.249219 1.730025 0.175258 1.534698 -0.000076 25 H 9.970839 5.532153 11.597058 0.093763 1.074336 0.78032203E+01 0.75640060E+02 1.692012 1.602468 -0.824086 2.480557 0.999297 3.394343 9.245216 0.512026 1.234060 -0.720037 0.042783 0.021885 0.012076 0.049550 0.005992 0.003094 0.007913 0.022906 -0.059361 -0.022758 -0.000640 0.023398 1.723510 1.872884 0.374471 0.302451 1.712910 0.273889 1.584735 0.000083 26 H 10.251453 3.624379 10.338820 0.135369 1.014161 0.74814221E+01 0.71406461E+02 1.601620 1.551791 -0.890963 2.468558 0.999365 3.168989 8.427322 0.531666 1.207018 -0.727633 0.035931 -0.015014 -0.006458 0.039474 -0.000232 -0.000233 0.006520 0.025420 -0.029005 -0.015354 -0.002196 0.017550 1.594785 1.890114 -0.271527 -0.101841 1.518732 0.123343 1.375508 0.000330 27 H 10.268623 1.455194 3.019772 0.086450 1.205666 0.10149966E+02 0.10609433E+03 1.889247 1.865451 -1.218196 2.283520 0.992780 3.941037 11.504613 0.455768 1.285684 -0.705835 -0.035404 -0.025963 -0.019809 0.048166 -0.005659 0.006718 0.003106 -0.007291 0.013638 -0.012254 0.004402 0.007852 1.912369 1.811400 0.184693 0.178690 1.872458 0.080242 2.053249 0.003627 28 H 16.831745 12.492936 4.716326 0.153508 1.042934 0.77389805E+01 0.75057614E+02 1.676465 1.604551 -1.167849 2.332458 0.997074 3.382044 9.292872 0.506222 1.247540 -0.716217 0.024252 0.003654 0.004221 0.024886 -0.003027 0.008533 0.001319 0.000894 -0.019967 -0.011915 0.002692 0.009223 1.708648 2.267186 0.002581 0.138103 1.361353 -0.108957 1.497403 0.000633 29 H 15.634597 11.805981 4.001552 0.156052 0.980795 0.75800650E+01 0.73095404E+02 1.625447 1.603832 -0.767331 2.538814 0.999238 3.196005 8.740645 0.499129 1.272554 -0.713067 -0.005889 -0.012137 -0.023810 0.027366 -0.001918 0.001563 0.004155 -0.011708 0.014893 -0.009020 0.000621 0.008399 1.631854 1.451097 0.232878 0.115229 1.869909 0.179557 1.574556 -0.000086 30 H 6.303695 6.143705 7.699473 0.124966 1.000804 0.72216807E+01 0.68391756E+02 1.584374 1.519700 -0.941333 2.437121 0.998800 3.248093 8.633138 0.539302 1.199247 -0.728057 -0.029473 0.017712 0.011746 0.036336 -0.002174 -0.002813 0.006360 0.019716 -0.039027 -0.016242 -0.000787 0.017029 1.591293 1.760360 -0.323455 -0.212382 1.572362 0.237694 1.441156 0.000368 31 H 6.108882 4.252624 6.408154 0.090772 1.134220 0.83510989E+01 0.82731435E+02 1.782684 1.678553 -0.972946 2.409789 0.997489 3.571888 9.990398 0.488676 1.265196 -0.712144 -0.043014 -0.014942 -0.008710 0.046361 -0.001242 -0.002227 0.008540 0.020271 -0.033386 -0.017037 0.000945 0.016092 1.816795 2.184547 0.450037 0.249568 1.730705 0.175430 1.535133 -0.000077 32 H 9.970846 3.957681 6.124608 0.093157 1.077257 0.78296483E+01 0.75957644E+02 1.694634 1.604818 -0.822030 2.480657 0.999326 3.399726 9.262518 0.511842 1.233505 -0.720144 0.043182 -0.022085 -0.012012 0.049968 -0.005837 -0.003032 0.007889 0.022776 -0.059382 -0.022740 -0.000512 0.023252 1.726232 1.875930 -0.375373 -0.303194 1.715633 0.274606 1.587132 0.000083 33 H 10.251459 5.865455 7.382846 0.134488 1.017000 0.75077529E+01 0.71722564E+02 1.604877 1.554736 -0.896108 2.466490 0.999350 3.173377 8.443506 0.531038 1.207353 -0.727564 0.036367 0.015033 0.006274 0.039849 0.000226 0.000299 0.006515 0.025353 -0.028775 -0.015307 -0.002172 0.017479 1.598064 1.894571 0.272594 0.102269 1.521698 0.123806 1.377923 0.000330 34 H 5.221625 5.618085 2.887450 0.085330 1.208802 0.10182293E+02 0.10650070E+03 1.891182 1.867286 -1.291066 2.258119 0.992556 3.946501 11.518556 0.456028 1.284125 -0.706156 -0.035562 0.026268 0.020329 0.048662 0.005757 -0.006740 0.003007 -0.007216 0.013433 -0.012267 0.004456 0.007810 1.914360 1.813316 -0.185035 -0.178981 1.874332 0.080425 2.055433 0.003629 35 H 6.737746 6.310346 1.190896 0.152200 1.045311 0.77587577E+01 0.75278507E+02 1.677136 1.605101 -1.159648 2.335289 0.997166 3.385411 9.296275 0.506971 1.245214 -0.716732 0.024784 -0.003715 -0.004518 0.025465 0.003064 -0.008490 0.001296 0.000845 -0.019867 -0.011864 0.002669 0.009195 1.709357 2.268547 -0.002538 -0.138240 1.361683 -0.109026 1.497841 0.000634 36 H 5.540597 6.997301 1.905670 0.155962 0.982069 0.75899305E+01 0.73193546E+02 1.624571 1.602957 -0.768095 2.537593 0.999245 3.197436 8.736628 0.500304 1.269514 -0.713696 -0.005541 0.012217 0.024012 0.027505 0.001650 -0.001684 0.004070 -0.011634 0.014776 -0.008901 0.000612 0.008289 1.630968 1.450291 -0.232783 -0.115246 1.868882 0.179595 1.573731 -0.000086 37 C 11.697939 12.112125 2.625169 0.599235 23.245983 0.24475492E+03 0.50455489E+04 7.532853 5.570402 -0.074062 2.040210 0.999287 22.146100 62.043114 0.624966 0.475415 -1.017035 -0.016285 0.056917 0.037388 0.070018 0.035717 -0.036355 -0.071299 -0.012969 0.095443 -0.064793 -0.040634 0.105427 8.862842 8.389348 -1.081562 1.502520 10.546350 3.965644 7.652828 -0.005153 38 C 11.883669 10.867461 1.781618 0.024445 33.037388 0.41615674E+03 0.96254268E+04 9.019077 6.828523 -0.060999 1.995292 0.999377 26.608627 74.548464 0.630253 0.420173 -1.067560 0.004693 -0.035698 -0.025774 0.044279 -0.003686 0.010697 -0.028416 0.013935 0.044603 -0.031929 -0.003663 0.035592 10.660400 8.691425 -0.925954 -0.153149 13.984529 6.474851 9.305247 -0.004737 39 C 13.120184 10.374381 1.475624 -0.163713 30.887692 0.43092403E+03 0.10102077E+05 8.515545 6.917355 0.129154 2.010026 0.999722 29.406186 84.238462 0.627459 0.416400 -1.064905 -0.017183 -0.000370 -0.002345 0.017346 0.016890 0.013247 -0.010373 0.022092 -0.021417 -0.028323 0.002896 0.025428 9.341622 8.495634 -0.941363 -0.629681 11.319483 4.928381 8.209750 0.001863 40 C 13.228191 9.236571 0.689964 0.086288 25.595634 0.34035370E+03 0.75704863E+04 7.704880 6.279959 0.117602 2.056878 0.999287 26.337179 75.055358 0.633721 0.434525 -1.046849 -0.051593 -0.012492 -0.010940 0.054200 -0.009588 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22.195813 62.193236 0.624020 0.475091 -1.017496 -0.053539 -0.029697 0.064250 0.088748 0.028640 0.063571 0.069685 -0.049607 0.134118 -0.080473 -0.043279 0.123752 8.909649 11.555348 -0.268905 -2.500661 8.424655 -2.842534 6.748943 0.004695 44 C 9.532768 12.185807 8.049181 0.132158 24.776616 0.30779321E+03 0.66739369E+04 7.489902 5.847440 -0.051632 2.022933 0.999471 25.146998 70.674987 0.678077 0.416585 -1.058313 0.092483 -0.025847 -0.124900 0.157547 -0.030011 0.018775 0.029929 -0.054807 -0.004972 -0.056610 0.005980 0.050630 8.795479 8.878629 0.426011 -1.916567 9.289236 -3.375080 8.218572 0.009442 45 C 4.310128 1.579538 7.263520 -0.389224 31.692945 0.43137387E+03 0.10160291E+05 8.703387 6.833881 -0.177602 1.927350 0.997531 30.696029 89.428569 0.640533 0.405987 -1.066919 0.034799 -0.062752 0.037614 0.081016 -0.019078 0.020044 0.014129 -0.016426 -0.047835 -0.038938 0.010174 0.028764 10.116013 8.408054 1.123276 -1.852995 9.340439 -4.623184 12.599545 0.006611 46 C 4.989456 1.770115 5.941484 0.688256 21.462264 0.23107202E+03 0.47037214E+04 7.261034 5.499363 0.146855 2.131950 0.999765 21.118122 59.129384 0.613060 0.490805 -1.007195 0.022056 0.004609 -0.027027 0.035188 0.035232 0.010769 0.045410 -0.100339 -0.086531 -0.049923 -0.043529 0.093453 8.432236 8.665011 -0.881222 -0.530714 5.991514 -3.268380 10.640183 -0.000623 47 C 11.697935 6.691157 3.282053 0.599811 23.237801 0.24467026E+03 0.50433950E+04 7.530936 5.569401 -0.069969 2.041356 0.999324 22.142804 62.032470 0.625025 0.475409 -1.017033 -0.016931 -0.057763 -0.037442 0.070888 -0.035369 0.036415 -0.070955 -0.012286 0.092328 -0.064453 -0.040190 0.104643 8.860145 8.387699 1.081372 -1.502223 10.542438 3.963544 7.650298 -0.005158 48 C 11.883664 7.935821 4.125604 0.024134 33.033894 0.41611355E+03 0.96241520E+04 9.018825 6.828631 -0.061841 1.995095 0.999350 26.605765 74.538716 0.630186 0.420230 -1.067527 0.005607 0.035789 0.025261 0.044164 0.003764 -0.010369 -0.027964 0.011736 0.045265 -0.030726 -0.004655 0.035382 10.659570 8.693155 0.924620 0.151989 13.981698 6.473101 9.303857 -0.004738 49 C 13.120179 8.428901 4.431598 -0.164541 30.908572 0.43131277E+03 0.10113242E+05 8.517701 6.919090 0.131800 2.010726 0.999711 29.421185 84.283789 0.627583 0.416233 -1.065035 -0.017410 -0.000001 0.001986 0.017523 -0.016518 -0.013735 -0.010797 0.022155 -0.022422 -0.028737 0.003264 0.025473 9.343884 8.498745 0.940571 0.629058 11.321519 4.929208 8.211388 0.001865 50 C 13.228184 9.566711 5.217258 0.088356 25.531402 0.33921890E+03 0.75380953E+04 7.689097 6.267207 0.122851 2.059083 0.999278 26.291168 74.861068 0.634783 0.434210 -1.047157 -0.051600 0.012501 0.011199 0.054262 0.009475 0.007440 -0.035003 0.040164 0.015189 -0.048598 0.019663 0.028935 8.424956 8.008177 0.724505 0.276072 9.767185 4.121303 7.499506 -0.008825 51 C 10.971166 9.737577 5.387386 0.082840 25.707890 0.34688678E+03 0.77430095E+04 7.707432 6.328209 0.110882 2.047123 0.999720 26.464210 75.246493 0.633839 0.432917 -1.049112 0.047811 -0.001189 0.003477 0.047952 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0.999441 25.141144 70.659252 0.678021 0.416669 -1.058237 0.093221 0.025169 0.123936 0.157110 0.030420 -0.019059 0.030255 -0.054736 -0.005487 -0.057197 0.006198 0.050999 8.792802 8.876392 -0.425517 1.915132 9.285798 -3.372939 8.216217 0.009443 55 C 14.404127 7.910296 10.458146 -0.386902 31.616904 0.43010984E+03 0.10122972E+05 8.691230 6.825070 -0.177296 1.928141 0.997481 30.647069 89.249278 0.640784 0.406131 -1.066837 0.034140 0.062717 -0.036676 0.080275 0.019313 -0.019869 0.013421 -0.013989 -0.048890 -0.038398 0.009704 0.028695 10.101130 8.396933 -1.120596 1.847780 9.326032 -4.614178 12.580424 0.006609 56 C 15.083451 7.719719 11.780182 0.687692 21.470431 0.23118528E+03 0.47067384E+04 7.263419 5.501106 0.149406 2.132546 0.999780 21.125149 59.159076 0.612879 0.490875 -1.007130 0.021636 -0.005363 0.027066 0.035064 -0.035343 -0.011451 0.045232 -0.100465 -0.087737 -0.049405 -0.044293 0.093697 8.435031 8.667979 0.881758 0.530328 5.993532 -3.269667 10.643582 -0.000623 57 C 8.490051 2.034433 9.189275 0.599235 23.246003 0.24475514E+03 0.50455552E+04 7.532859 5.570405 -0.074071 2.040207 0.999287 22.146125 62.043226 0.624965 0.475415 -1.017035 0.016285 -0.056917 -0.037388 0.070018 0.035717 -0.036355 -0.071299 -0.012969 0.095444 -0.064793 -0.040634 0.105427 8.862850 8.389353 -1.081561 1.502521 10.546361 3.965650 7.652836 -0.005154 58 C 8.304321 3.279097 10.032826 0.024446 33.037400 0.41615675E+03 0.96254271E+04 9.019079 6.828522 -0.060997 1.995292 0.999377 26.608627 74.548459 0.630253 0.420173 -1.067561 -0.004693 0.035697 0.025774 0.044279 -0.003686 0.010697 -0.028416 0.013936 0.044602 -0.031928 -0.003663 0.035591 10.660405 8.691425 -0.925955 -0.153150 13.984539 6.474857 9.305251 -0.004737 59 C 7.067806 3.772177 10.338820 -0.163712 30.887673 0.43092364E+03 0.10102065E+05 8.515540 6.917350 0.129156 2.010027 0.999722 29.406171 84.238395 0.627460 0.416400 -1.064905 0.017183 0.000370 0.002345 0.017346 0.016890 0.013246 -0.010373 0.022092 -0.021415 -0.028323 0.002896 0.025427 9.341618 8.495628 -0.941363 -0.629681 11.319480 4.928380 8.209747 0.001862 60 C 6.959799 4.909987 11.124480 0.086287 25.595634 0.34035370E+03 0.75704869E+04 7.704882 6.279961 0.117598 2.056877 0.999287 26.337182 75.055387 0.633721 0.434525 -1.046849 0.051593 0.012491 0.010940 0.054200 -0.009588 -0.008323 -0.035126 0.040723 0.016292 -0.049111 0.019777 0.029334 8.442555 8.021432 -0.725563 -0.276681 9.789595 4.132203 7.516636 -0.008825 61 C 9.216818 5.080853 11.294608 0.082458 25.709552 0.34695502E+03 0.77447212E+04 7.707179 6.328461 0.117692 2.049014 0.999698 26.463742 75.239976 0.633898 0.432867 -1.049169 -0.048166 -0.001115 0.004103 0.048354 0.019479 0.009408 -0.042026 0.030664 -0.028818 -0.057528 0.021256 0.036272 8.438760 7.932769 -0.319568 0.108619 9.830134 4.086729 7.553377 -0.008693 62 C 9.395482 3.938422 10.520762 -0.146707 30.307993 0.42489813E+03 0.99355667E+04 8.462314 6.911179 0.162689 2.032135 0.999726 28.990530 83.209136 0.621366 0.421552 -1.060594 -0.012048 -0.007264 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0.012020 0.039028 0.016352 0.026062 -0.037930 0.048625 -0.064462 -0.064885 0.019593 0.045292 10.017136 12.090355 5.670532 0.054076 11.780861 1.403941 6.180191 0.038604 104 O 6.592388 3.464123 3.499438 -0.608539 45.438689 0.70233393E+03 0.18116709E+05 10.157232 8.247728 -0.039602 1.990681 0.999368 30.116998 82.994444 0.653754 0.363209 -1.131513 0.029118 0.031915 -0.014872 0.045690 -0.013725 -0.049637 0.013882 -0.073213 0.068654 -0.073944 0.015132 0.058812 11.618739 9.946824 0.692381 1.739012 14.682954 -5.229715 10.226439 0.054628 105 O 7.835970 5.240093 3.075300 -0.559687 35.695892 0.51368926E+03 0.12216553E+05 8.575094 7.001881 0.349001 2.159890 0.997366 27.590053 72.279078 0.719611 0.357899 -1.139161 -0.023482 -0.013044 0.019327 0.033092 0.029753 -0.025763 0.049814 0.052140 -0.052415 -0.080579 0.031970 0.048610 9.697020 16.046861 2.810993 0.704294 6.943650 -0.295838 6.100548 0.028781 106 O 4.536243 4.212441 2.075798 -0.609983 45.568773 0.74695583E+03 0.19473776E+05 10.073729 8.393798 0.024752 2.015971 0.998390 29.952038 81.699181 0.664198 0.353715 -1.144467 0.096293 0.111813 -0.000178 0.147562 0.076001 -0.015278 -0.016892 0.028567 -0.148974 -0.055939 -0.049500 0.105439 11.374183 13.609316 1.921624 2.959993 11.866989 -2.015239 8.646245 0.120898 107 O 10.725873 9.581206 11.022876 -0.563577 33.051439 0.46006294E+03 0.10607843E+05 8.021532 6.493033 0.626387 2.251164 0.999222 26.912576 68.659792 0.773013 0.343644 -1.154690 -0.023909 0.013087 0.020034 0.033827 -0.006113 -0.046128 0.005648 -0.086186 0.030018 -0.073620 0.028800 0.044820 9.160406 7.501382 1.601860 -2.762036 7.195255 -4.272874 12.784582 0.037981 108 O 8.897848 8.550680 11.781364 -0.599631 45.994900 0.75155218E+03 0.19705764E+05 10.304902 8.618605 -0.259353 1.943621 0.995958 29.781091 82.583444 0.630269 0.370635 -1.126464 0.013630 0.015918 0.007352 0.022208 0.000024 -0.004479 0.024537 0.043615 -0.100571 -0.047830 0.008921 0.038909 11.513764 15.610300 1.348040 0.776967 9.209031 -2.210027 9.721962 0.051409 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.999990 The total net atomic charge of the unit cell is 0.000006 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= 13212 The rms potential error without charges in kcal/mol is= 2.74156 The rms potential error with partial charges in kcal/mol is= 0.61493 The RRMSE value at monopole order= 0.22430 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58925 The RRMSE value at monopole order with cloud penetration is= 0.21493 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46231 The RRMSE value at dipole order= 0.16863 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43959 The RRMSE value at dipole order with cloud penetration= 0.16034 ****************************************************** 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.