108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.059700 0.000000 0.000000 }, { 5.029832 11.740967 0.000000 }, { 5.029812 2.466971 11.725181 }] Co 17.327084 9.429515 10.516080 0.938140 Co 10.392333 9.713834 8.958390 1.004137 Co 12.297240 11.882392 7.071691 0.937718 Co 15.422181 11.598073 8.629381 1.004685 Co 2.792260 4.778423 1.209101 0.938140 Co 9.727011 4.494104 2.766791 1.004136 Co 7.822104 2.325546 4.653490 0.937718 Co 4.697163 2.609865 3.095800 1.004687 H 6.264143 6.181581 7.622540 0.126539 H 6.088105 4.337002 6.294077 0.089268 H 9.923870 3.980721 6.079506 0.089366 H 10.216601 5.896828 7.329411 0.134773 H 9.904735 13.051718 8.668426 0.085174 H 3.279439 1.691794 6.969448 0.155534 H 8.693556 12.077141 6.296422 0.161203 H 6.264141 3.389359 9.965231 0.128011 H 6.088089 5.233938 11.293694 0.090012 H 9.923852 5.590219 11.508265 0.088764 H 10.216596 3.674112 10.258361 0.134625 H 14.934592 8.260189 8.919345 0.085279 H 13.339119 7.879146 10.618324 0.156750 H 13.723396 9.234766 11.291349 0.161412 H 13.855201 8.026357 4.102641 0.126540 H 14.031239 9.870936 5.431104 0.089267 H 10.195474 10.227217 5.645675 0.089366 H 9.902743 8.311110 4.395770 0.134773 H 10.214609 1.156220 3.056755 0.085174 H 16.839905 12.516144 4.755733 0.155535 H 11.425788 2.130797 5.428759 0.161203 H 13.855203 10.818579 1.759950 0.128011 H 3.971555 8.974000 0.431487 0.090012 H 10.195492 8.617719 0.216916 0.088764 H 9.902748 10.533826 1.466820 0.134625 H 5.184752 5.947749 2.805836 0.085279 H 6.780225 6.328792 1.106857 0.156749 H 6.395948 4.973172 0.433832 0.161413 C 8.454136 7.497090 8.462063 0.600407 C 8.280107 6.254809 7.619023 0.022799 C 7.024658 5.761263 7.298925 -0.159450 C 6.935131 4.651884 6.501613 0.089111 C 9.176433 4.439793 6.380844 0.084178 C 9.359515 5.591143 7.148843 -0.147672 C 8.326370 11.699479 8.792713 0.608269 C 9.558684 12.310777 8.126723 0.115423 C 9.049667 12.832624 6.790052 -0.409479 C 4.988585 1.814714 5.890731 0.690235 C 8.454142 2.073850 9.125708 0.601868 C 8.280105 3.316131 9.968749 0.022190 C 7.024653 3.809677 10.288846 -0.162318 C 6.935117 4.919056 11.086159 0.090014 C 9.176418 5.131147 11.206928 0.084669 C 9.359508 3.979797 10.438929 -0.147139 C 13.356223 9.612428 8.795058 0.608908 C 14.588536 9.001130 9.461049 0.114257 C 14.079512 8.479283 10.797719 -0.410761 C 10.018447 5.289255 -0.028140 0.690030 C 11.665208 6.710848 3.263118 0.600407 C 11.839237 7.953129 4.106158 0.022799 C 13.094686 8.446675 4.426256 -0.159450 C 13.184213 9.556054 5.223568 0.089112 C 10.942911 9.768145 5.344337 0.084178 C 10.759829 8.616795 4.576338 -0.147673 C 11.792974 2.508459 2.932468 0.608270 C 10.560660 1.897161 3.598458 0.115423 C 11.069677 1.375314 4.935129 -0.409480 C 15.130759 12.393224 5.834450 0.690236 C 11.665202 12.134088 2.599473 0.601867 C 11.839239 10.891807 1.756432 0.022190 C 13.094691 10.398261 1.436335 -0.162318 C 13.184227 9.288882 0.639022 0.090015 C 10.942926 9.076791 0.518253 0.084669 C 10.759836 10.228141 1.286252 -0.147138 C 6.763121 4.595510 2.930123 0.608908 C 5.530808 5.206808 2.264132 0.114257 C 6.039832 5.728655 0.927462 -0.410760 C 5.071085 6.451712 0.028140 0.690030 N 7.982348 3.972839 6.043158 -0.234239 N 7.982330 5.598101 11.544613 -0.235507 N 12.136996 10.235099 5.682023 -0.234239 N 12.137014 8.609837 0.180568 -0.235506 O 9.604965 7.998905 8.416335 -0.572192 O 7.487396 7.876578 9.136261 -0.541490 O 8.499397 10.581564 9.308621 -0.599108 O 17.330806 12.364569 8.893550 -0.557071 O 10.561639 11.346221 7.926222 -0.613883 O 6.225929 1.502901 5.823897 -0.587815 O 4.420213 2.574576 5.078176 -0.572446 O 14.634804 13.313002 9.171437 -0.572380 O 12.517239 13.435329 8.451510 -0.541538 O 13.529250 10.730343 8.279150 -0.599471 O 12.300962 8.947338 8.694222 -0.556628 O 15.591486 9.965686 9.661549 -0.612941 O 11.255790 5.601068 0.038693 -0.587835 O 9.450073 4.529393 0.784415 -0.572391 O 10.514379 6.209033 3.308846 -0.572192 O 12.631948 6.331360 2.588920 -0.541491 O 11.619947 3.626374 2.416560 -0.599106 O 2.788538 1.843369 2.831631 -0.557072 O 9.557705 2.861717 3.798959 -0.613881 O 13.893415 12.705037 5.901284 -0.587813 O 15.699131 11.633362 6.647005 -0.572444 O 5.484540 0.894936 2.553744 -0.572379 O 7.602105 0.772609 3.273671 -0.541537 O 6.590094 3.477595 3.446031 -0.599473 O 7.818382 5.260600 3.030959 -0.556629 O 4.527858 4.242252 2.063632 -0.612939 O 8.863554 8.606870 11.686488 -0.587835 O 10.669271 9.678545 10.940766 -0.572392 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 17.327084 9.429515 10.516080 0.938140 84.035070 0.15977213E+04 0.48672874E+05 15.901465 13.242038 0.682452 2.096488 0.993162 45.631482 120.263234 0.488518 0.411566 -1.140454 0.016297 -0.073514 -0.041539 0.085997 -0.031911 -0.006624 -0.056429 0.179004 0.010730 -0.122372 0.029009 0.093363 18.709065 17.704860 -1.572323 -0.576994 18.973604 -0.668718 19.448730 2.819802 2 Co 10.392333 9.713834 8.958390 1.004137 96.243544 0.20389318E+04 0.65281004E+05 15.680188 13.566582 0.602639 2.081488 0.996956 44.062557 114.764010 0.565135 0.338508 -1.211079 0.052971 -0.031705 0.002950 0.061805 -0.004784 0.035386 0.027634 -0.125339 0.074769 -0.087640 0.017907 0.069733 17.668020 19.690161 1.404635 -2.087023 17.528960 -4.176430 15.784938 2.797235 3 Co 12.297240 11.882392 7.071691 0.937718 84.046703 0.15980923E+04 0.48690017E+05 15.905868 13.246139 0.679872 2.095281 0.993047 45.653233 120.352128 0.488270 0.411726 -1.140273 0.015854 0.073784 0.041515 0.086133 0.031614 0.006497 -0.057127 0.179415 0.010634 -0.122949 0.029462 0.093486 18.713993 17.708975 1.572977 0.575475 18.977520 -0.673976 19.455485 2.815219 4 Co 15.422181 11.598073 8.629381 1.004685 96.209405 0.20380689E+04 0.65246253E+05 15.676973 13.564031 0.605271 2.082183 0.996998 44.052518 114.730357 0.565170 0.338524 -1.211069 0.052980 0.032107 -0.003444 0.062045 0.004623 -0.034952 0.027027 -0.125319 0.074807 -0.087309 0.018181 0.069128 17.664046 19.689016 -1.403425 2.086318 17.525948 -4.173250 15.777172 2.794773 5 Co 2.792260 4.778423 1.209101 0.938140 84.035019 0.15977201E+04 0.48672832E+05 15.901465 13.242038 0.682448 2.096486 0.993162 45.631493 120.263299 0.488517 0.411567 -1.140453 -0.016300 0.073515 0.041540 0.085998 -0.031911 -0.006599 -0.056447 0.179003 0.010816 -0.122389 0.029038 0.093351 18.709065 17.704856 -1.572325 -0.576992 18.973606 -0.668717 19.448733 2.819801 6 Co 9.727011 4.494104 2.766791 1.004136 96.243582 0.20389332E+04 0.65281062E+05 15.680193 13.566588 0.602635 2.081486 0.996956 44.062567 114.764051 0.565135 0.338508 -1.211079 -0.052972 0.031705 -0.002950 0.061805 -0.004781 0.035387 0.027631 -0.125337 0.074755 -0.087637 0.017907 0.069730 17.668024 19.690162 1.404636 -2.087025 17.528962 -4.176431 15.784946 2.797232 7 Co 7.822104 2.325546 4.653490 0.937718 84.046809 0.15980949E+04 0.48690107E+05 15.905869 13.246141 0.679882 2.095284 0.993047 45.653224 120.352043 0.488271 0.411725 -1.140273 -0.015850 -0.073782 -0.041515 0.086131 0.031614 0.006531 -0.057104 0.179416 0.010514 -0.122926 0.029423 0.093503 18.713994 17.708974 1.572976 0.575476 18.977521 -0.673974 19.455486 2.815222 8 Co 4.697163 2.609865 3.095800 1.004687 96.209361 0.20380678E+04 0.65246200E+05 15.676958 13.564018 0.605285 2.082186 0.996998 44.052518 114.730290 0.565171 0.338524 -1.211069 -0.052979 -0.032107 0.003444 0.062045 0.004626 -0.034949 0.027030 -0.125323 0.074824 -0.087312 0.018181 0.069131 17.664027 19.688992 -1.403420 2.086317 17.525925 -4.173246 15.777165 2.794778 9 H 6.264143 6.181581 7.622540 0.126539 1.002527 0.72005046E+01 0.67883190E+02 1.561638 1.498496 -0.952658 2.431531 0.998845 3.200903 8.383951 0.555555 1.169445 -0.735436 -0.030039 0.016137 0.013614 0.036716 -0.000789 -0.003013 0.005932 0.019100 -0.034215 -0.014831 -0.000871 0.015702 1.566571 1.728692 -0.318745 -0.203009 1.552298 0.231568 1.418724 0.000339 10 H 6.088105 4.337002 6.294077 0.089268 1.118474 0.81746147E+01 0.80338475E+02 1.748214 1.646844 -0.988258 2.400823 0.997693 3.513905 9.704611 0.500935 1.244138 -0.717037 -0.041997 -0.012428 -0.007840 0.044493 -0.002779 -0.003461 0.006564 0.020918 -0.025998 -0.014111 -0.001842 0.015953 1.779774 2.143973 0.412078 0.285623 1.668750 0.195924 1.526598 -0.000042 11 H 9.923870 3.980721 6.079506 0.089366 1.094187 0.79055226E+01 0.77329156E+02 1.746312 1.636879 -0.991030 2.399004 0.997814 3.549427 9.897377 0.492674 1.270966 -0.710616 0.038513 -0.020995 -0.011627 0.045379 -0.001769 -0.000665 0.006177 0.019924 -0.052523 -0.019584 0.000671 0.018914 1.791313 1.937680 -0.446502 -0.329073 1.818416 0.308622 1.617844 0.000094 12 H 10.216601 5.896828 7.329411 0.134773 1.019049 0.75541500E+01 0.72308630E+02 1.611005 1.563245 -0.892305 2.469351 0.999392 3.172159 8.460682 0.527475 1.213110 -0.726382 0.036006 0.014171 0.006256 0.039197 -0.000006 0.000403 0.006283 0.025109 -0.028800 -0.015031 -0.002330 0.017361 1.601659 1.889234 0.266741 0.101458 1.529453 0.125895 1.386291 0.000306 13 H 9.904735 13.051718 8.668426 0.085174 1.156052 0.92086354E+01 0.93279919E+02 1.800093 1.754782 -0.870951 2.451302 0.997759 3.640112 10.222084 0.482204 1.253957 -0.715292 0.024916 0.034690 0.020086 0.047198 -0.007082 0.006256 0.002662 -0.011807 0.001884 -0.012938 0.004022 0.008916 1.815350 1.747398 0.338671 0.181399 1.935707 0.312885 1.762944 0.001551 14 H 3.279439 1.691794 6.969448 0.155534 1.111083 0.86738957E+01 0.86673334E+02 1.760736 1.710430 -1.288562 2.281720 0.994903 3.470695 9.721971 0.484626 1.264817 -0.712810 -0.018865 0.018043 0.007978 0.027296 -0.008007 0.001894 0.005264 -0.007880 -0.019898 -0.010838 -0.002053 0.012891 1.782256 2.078868 -0.330164 -0.104121 1.676829 -0.031903 1.591072 0.000766 15 H 8.693556 12.077141 6.296422 0.161203 0.903127 0.71081721E+01 0.68226902E+02 1.597945 1.601764 -0.862498 2.493333 0.998022 3.352494 9.494975 0.471452 1.353538 -0.694180 -0.009951 -0.022698 -0.007941 0.026025 0.005012 0.002876 0.003187 -0.015154 0.007083 -0.010544 0.000607 0.009937 1.592829 1.558946 0.102562 0.100792 1.677922 0.151896 1.541620 -0.000003 16 H 6.264141 3.389359 9.965231 0.128011 0.998660 0.71682475E+01 0.67522325E+02 1.559764 1.496871 -0.955399 2.431504 0.998840 3.194356 8.371002 0.554734 1.172161 -0.734802 -0.029707 -0.015861 -0.013229 0.036181 0.000687 0.002998 0.005940 0.018804 -0.034030 -0.014771 -0.000739 0.015510 1.564638 1.726322 0.317939 0.202461 1.550420 0.231019 1.417172 0.000339 17 H 6.088089 5.233938 11.293694 0.090012 1.115726 0.81482724E+01 0.80005027E+02 1.744391 1.643433 -0.979597 2.404521 0.997767 3.508291 9.680653 0.501862 1.242996 -0.717291 -0.041726 0.012476 0.007908 0.044264 0.002776 0.003462 0.006629 0.020880 -0.025959 -0.014162 -0.001771 0.015933 1.775792 2.138930 -0.410778 -0.284723 1.665029 0.195205 1.523415 -0.000042 18 H 9.923852 5.590219 11.508265 0.088764 1.092951 0.78896889E+01 0.77077801E+02 1.739256 1.630767 -0.968219 2.408047 0.998074 3.542864 9.848753 0.496000 1.264024 -0.712123 0.038948 0.020996 0.011755 0.045782 0.001738 0.000631 0.006129 0.019675 -0.052221 -0.019457 0.000724 0.018733 1.783836 1.929351 0.443611 0.326905 1.810701 0.306479 1.611457 0.000092 19 H 10.216596 3.674112 10.258361 0.134625 1.017132 0.75328464E+01 0.72024382E+02 1.605803 1.558446 -0.874940 2.475939 0.999469 3.169402 8.437348 0.529822 1.209082 -0.727283 0.035916 -0.014326 -0.006326 0.039182 -0.000010 -0.000408 0.006314 0.025301 -0.029532 -0.015191 -0.002388 0.017579 1.596460 1.882459 -0.265215 -0.100871 1.524609 0.125150 1.382311 0.000307 20 H 14.934592 8.260189 8.919345 0.085279 1.153965 0.91860206E+01 0.92979334E+02 1.796780 1.751718 -0.862141 2.455019 0.997856 3.635641 10.200471 0.483076 1.252657 -0.715588 0.024873 -0.034588 -0.020172 0.047137 0.006984 -0.006274 0.002654 -0.011831 0.001545 -0.012873 0.003969 0.008904 1.811959 1.744210 -0.337660 -0.180923 1.931909 0.311941 1.759757 0.001551 21 H 13.339119 7.879146 10.618324 0.156750 1.109262 0.86612838E+01 0.86563344E+02 1.763244 1.712814 -1.306452 2.275300 0.994702 3.469007 9.735586 0.482486 1.270192 -0.711664 -0.018581 -0.017862 -0.008000 0.026987 0.007885 -0.001927 0.005360 -0.007691 -0.020323 -0.010926 -0.001905 0.012831 1.784829 2.082033 0.330646 0.104331 1.679058 -0.032136 1.593396 0.000765 22 H 13.723396 9.234766 11.291349 0.161412 0.902349 0.71002806E+01 0.68130408E+02 1.596862 1.600753 -0.861294 2.494002 0.998064 3.350756 9.487778 0.471668 1.353333 -0.694225 -0.009678 0.022662 0.007976 0.025901 -0.005148 -0.002769 0.003220 -0.015191 0.006797 -0.010550 0.000521 0.010029 1.591733 1.557891 -0.102361 -0.100632 1.676690 0.151618 1.540618 -0.000003 23 H 13.855201 8.026357 4.102641 0.126540 1.002524 0.72004776E+01 0.67882865E+02 1.561635 1.498493 -0.952655 2.431533 0.998845 3.200897 8.383928 0.555556 1.169444 -0.735436 0.030039 -0.016137 -0.013615 0.036716 -0.000789 -0.003013 0.005932 0.019100 -0.034216 -0.014831 -0.000871 0.015702 1.566568 1.728687 -0.318744 -0.203008 1.552295 0.231567 1.418721 0.000339 24 H 14.031239 9.870936 5.431104 0.089267 1.118476 0.81746291E+01 0.80338637E+02 1.748214 1.646844 -0.988261 2.400821 0.997693 3.513907 9.704612 0.500935 1.244137 -0.717037 0.041997 0.012428 0.007840 0.044493 -0.002779 -0.003461 0.006564 0.020918 -0.025997 -0.014111 -0.001842 0.015953 1.779774 2.143974 0.412078 0.285623 1.668751 0.195925 1.526598 -0.000042 25 H 10.195474 10.227217 5.645675 0.089366 1.094190 0.79055504E+01 0.77329496E+02 1.746315 1.636882 -0.991039 2.399000 0.997813 3.549433 9.897398 0.492674 1.270965 -0.710616 -0.038513 0.020995 0.011627 0.045379 -0.001769 -0.000665 0.006177 0.019924 -0.052523 -0.019584 0.000671 0.018914 1.791316 1.937683 -0.446503 -0.329074 1.818419 0.308623 1.617847 0.000094 26 H 9.902743 8.311110 4.395770 0.134773 1.019048 0.75541440E+01 0.72308551E+02 1.611004 1.563244 -0.892304 2.469351 0.999392 3.172158 8.460675 0.527475 1.213109 -0.726382 -0.036006 -0.014171 -0.006257 0.039197 -0.000006 0.000403 0.006283 0.025109 -0.028800 -0.015031 -0.002330 0.017361 1.601658 1.889232 0.266741 0.101458 1.529452 0.125895 1.386290 0.000306 27 H 10.214609 1.156220 3.056755 0.085174 1.156052 0.92086242E+01 0.93279758E+02 1.800090 1.754780 -0.870944 2.451305 0.997759 3.640109 10.222066 0.482205 1.253955 -0.715293 -0.024916 -0.034690 -0.020086 0.047198 -0.007082 0.006256 0.002662 -0.011806 0.001884 -0.012938 0.004022 0.008916 1.815347 1.747395 0.338670 0.181398 1.935704 0.312884 1.762941 0.001551 28 H 16.839905 12.516144 4.755733 0.155535 1.111079 0.86738592E+01 0.86672879E+02 1.760732 1.710427 -1.288560 2.281722 0.994903 3.470688 9.721947 0.484627 1.264817 -0.712810 0.018866 -0.018043 -0.007978 0.027297 -0.008007 0.001894 0.005264 -0.007880 -0.019898 -0.010838 -0.002053 0.012891 1.782253 2.078863 -0.330162 -0.104120 1.676826 -0.031903 1.591069 0.000767 29 H 11.425788 2.130797 5.428759 0.161203 0.903128 0.71081837E+01 0.68227046E+02 1.597946 1.601766 -0.862501 2.493331 0.998022 3.352497 9.494988 0.471452 1.353539 -0.694180 0.009951 0.022698 0.007941 0.026025 0.005012 0.002876 0.003187 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1.763240 1.712810 -1.306446 2.275302 0.994703 3.469000 9.735553 0.482487 1.270191 -0.711664 0.018581 0.017862 0.008000 0.026987 0.007885 -0.001927 0.005360 -0.007691 -0.020323 -0.010926 -0.001905 0.012831 1.784824 2.082027 0.330644 0.104330 1.679054 -0.032135 1.593392 0.000765 36 H 6.395948 4.973172 0.433832 0.161413 0.902347 0.71002545E+01 0.68130098E+02 1.596860 1.600751 -0.861292 2.494003 0.998064 3.350750 9.487758 0.471668 1.353333 -0.694225 0.009678 -0.022662 -0.007976 0.025901 -0.005148 -0.002769 0.003220 -0.015191 0.006797 -0.010550 0.000521 0.010029 1.591730 1.557889 -0.102361 -0.100631 1.676687 0.151617 1.540615 -0.000003 37 C 8.454136 7.497090 8.462063 0.600407 22.950488 0.24195344E+03 0.49740781E+04 7.470901 5.538495 -0.048125 2.049733 0.999393 22.074034 61.781067 0.626675 0.475426 -1.016903 0.017729 0.056604 0.037104 0.069965 -0.034697 0.037174 -0.072782 -0.012474 0.096371 -0.065678 -0.041057 0.106735 8.783894 8.276432 0.924592 -1.471372 10.470521 4.000107 7.604731 -0.005047 38 C 8.280107 6.254809 7.619023 0.022799 33.184184 0.41745581E+03 0.96594458E+04 9.043395 6.835678 -0.042706 2.001186 0.999371 26.590226 74.422755 0.630638 0.419743 -1.068226 -0.006599 -0.035357 -0.023538 0.042985 0.007465 -0.009583 -0.026965 0.015836 0.041452 -0.031109 -0.003280 0.034389 10.713334 8.570361 0.767298 0.151329 14.166050 6.604077 9.403590 -0.003909 39 C 7.024658 5.761263 7.298925 -0.159450 30.534423 0.42518642E+03 0.99291268E+04 8.442283 6.873006 0.141283 2.017114 0.999736 29.175475 83.276452 0.629548 0.416625 -1.065308 0.016396 0.002299 0.003760 0.016978 -0.011995 -0.012570 -0.012051 0.027515 -0.026827 -0.027730 0.002928 0.024802 9.225547 8.319181 0.786426 0.611464 11.109838 4.929285 8.247622 0.002032 40 C 6.935131 4.651884 6.501613 0.089111 25.126815 0.32944191E+03 0.72688848E+04 7.597627 6.174536 0.096743 2.051428 0.999329 26.116478 74.145437 0.639670 0.433971 -1.047101 0.050710 -0.012937 -0.012787 0.053874 0.009969 0.003150 -0.038325 0.046452 0.030386 -0.053388 0.019160 0.034228 8.309867 7.902836 0.503313 0.385372 9.555614 4.131146 7.471150 -0.007236 41 C 9.176433 4.439793 6.380844 0.084178 25.710478 0.34361018E+03 0.76608844E+04 7.741572 6.313979 0.120059 2.053479 0.999630 26.429439 75.398634 0.631425 0.435082 -1.046548 -0.046332 0.003995 -0.000397 0.046506 -0.018306 -0.009195 -0.042617 0.020339 -0.012952 -0.054585 0.016403 0.038183 8.520970 7.960129 0.104493 -0.146004 10.029726 4.168743 7.573054 -0.008391 42 C 9.359515 5.591143 7.148843 -0.147672 30.103200 0.41985614E+03 0.97916353E+04 8.428347 6.866922 0.158408 2.031298 0.999747 28.946331 83.061335 0.623586 0.421168 -1.060486 -0.010289 0.005233 -0.010514 0.015614 0.009791 0.009051 -0.017971 0.030027 -0.001742 -0.030748 0.011212 0.019536 9.274484 7.971037 0.005118 -0.559614 11.619997 4.939694 8.232418 0.001588 43 C 8.326370 11.699479 8.792713 0.608269 22.790567 0.24289231E+03 0.50163825E+04 7.560195 5.636027 -0.238850 1.995217 0.999020 22.120610 62.793614 0.604736 0.490415 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0.46671658E+04 7.253700 5.499513 0.064061 2.105418 0.999745 21.210805 59.748888 0.608350 0.494641 -1.003368 0.023574 0.016299 -0.021212 0.035656 0.015755 0.012252 0.070878 -0.077358 0.016354 -0.051816 -0.044282 0.096098 8.394391 9.950438 0.038330 -0.733426 6.787432 -3.497363 8.445303 -0.000951 47 C 8.454142 2.073850 9.125708 0.601868 22.954420 0.24197815E+03 0.49751215E+04 7.474550 5.540768 -0.046938 2.049790 0.999351 22.074757 61.802988 0.626157 0.475768 -1.016637 0.016748 -0.055697 -0.036171 0.068491 0.034711 -0.037491 -0.072051 -0.012062 0.093579 -0.065041 -0.040931 0.105972 8.788488 8.280104 -0.925415 1.471800 10.476899 4.002787 7.608461 -0.005047 48 C 8.280105 3.316131 9.968749 0.022190 33.179751 0.41741244E+03 0.96577233E+04 9.039771 6.833220 -0.037129 2.002892 0.999371 26.592451 74.414431 0.631074 0.419485 -1.068442 -0.007621 0.036378 0.025033 0.044811 -0.007263 0.008888 -0.027825 0.017647 0.041812 -0.032559 -0.002009 0.034568 10.708876 8.564997 -0.768002 -0.152261 14.161663 6.601501 9.399969 -0.003907 49 C 7.024653 3.809677 10.288846 -0.162318 30.598473 0.42640960E+03 0.99644570E+04 8.451676 6.881287 0.137086 2.015371 0.999755 29.217547 83.414258 0.629413 0.416432 -1.065473 0.016937 -0.001596 -0.003538 0.017376 0.012012 0.012102 -0.012445 0.027125 -0.022291 -0.027606 0.003833 0.023773 9.235617 8.326195 -0.788187 -0.612960 11.123317 4.935517 8.257339 0.002036 50 C 6.935117 4.919056 11.086159 0.090014 25.091805 0.32889593E+03 0.72531940E+04 7.588295 6.168001 0.096683 2.051942 0.999311 26.091069 74.033508 0.640285 0.433772 -1.047313 0.052449 0.012974 0.011648 0.055271 -0.009396 -0.003568 -0.038955 0.046639 0.030987 -0.053950 0.019269 0.034681 8.299146 7.891854 -0.502356 -0.384671 9.543703 4.125107 7.461881 -0.007231 51 C 9.176418 5.131147 11.206928 0.084669 25.689641 0.34329347E+03 0.76525850E+04 7.741894 6.315657 0.114344 2.052208 0.999612 26.414391 75.366526 0.630610 0.435715 -1.046096 -0.046073 -0.003190 0.000763 0.046190 0.018534 0.009036 -0.042762 0.019831 -0.014676 -0.054724 0.016227 0.038497 8.520805 7.957265 -0.106886 0.144300 10.030878 4.168672 7.574271 -0.008393 52 C 9.359508 3.979797 10.438929 -0.147139 30.113805 0.42008715E+03 0.97989714E+04 8.434459 6.872704 0.151639 2.029301 0.999751 28.948079 83.091263 0.622756 0.421645 -1.060121 -0.010310 -0.005093 0.010406 0.015509 -0.009541 -0.008708 -0.017586 0.030673 -0.002329 -0.030372 0.010721 0.019651 9.281067 7.973412 -0.004246 0.560441 11.630115 4.944152 8.239673 0.001586 53 C 13.356223 9.612428 8.795058 0.608908 22.808470 0.24310447E+03 0.50220933E+04 7.565009 5.639194 -0.238975 1.994764 0.999037 22.132258 62.844523 0.604424 0.490538 -1.005279 -0.059535 0.041319 -0.027893 0.077651 -0.013019 -0.047742 0.069396 -0.046632 0.256111 -0.081131 -0.050745 0.131876 8.897140 11.365583 0.592229 2.336534 8.376748 -2.860038 6.949090 0.002203 54 C 14.588536 9.001130 9.461049 0.114257 25.251839 0.35000138E+03 0.78087227E+04 7.561770 6.231291 -0.133349 1.986288 0.998746 25.802327 72.697315 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0.24195342E+03 0.49740775E+04 7.470901 5.538495 -0.048126 2.049733 0.999393 22.074032 61.781059 0.626675 0.475426 -1.016903 -0.017729 -0.056604 -0.037104 0.069965 -0.034697 0.037174 -0.072782 -0.012475 0.096371 -0.065678 -0.041057 0.106735 8.783894 8.276430 0.924591 -1.471373 10.470520 4.000107 7.604732 -0.005046 58 C 11.839237 7.953129 4.106158 0.022799 33.184177 0.41745568E+03 0.96594422E+04 9.043395 6.835677 -0.042707 2.001186 0.999371 26.590222 74.422744 0.630638 0.419744 -1.068226 0.006599 0.035357 0.023538 0.042985 0.007465 -0.009583 -0.026965 0.015835 0.041452 -0.031109 -0.003281 0.034389 10.713333 8.570358 0.767296 0.151328 14.166050 6.604077 9.403591 -0.003908 59 C 13.094686 8.446675 4.426256 -0.159450 30.534422 0.42518647E+03 0.99291277E+04 8.442282 6.873006 0.141284 2.017114 0.999736 29.175472 83.276430 0.629548 0.416625 -1.065308 -0.016397 -0.002298 -0.003760 0.016978 -0.011995 -0.012570 -0.012051 0.027516 -0.026827 -0.027730 0.002928 0.024803 9.225546 8.319179 0.786427 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-0.991648 -0.331518 9.115633 -2.378828 9.530780 0.052815 101 O 15.699131 11.633362 6.647005 -0.572444 32.728914 0.47489097E+03 0.11049760E+05 7.987708 6.627891 0.531895 2.220667 0.998490 27.149495 69.844609 0.758856 0.346887 -1.150644 -0.014891 0.004721 -0.016072 0.022413 -0.001413 0.042408 0.004495 -0.088500 0.040463 -0.072122 0.032330 0.039793 8.979706 7.543447 -1.421603 2.203184 7.717962 -4.328268 11.677708 0.038168 102 O 5.484540 0.894936 2.553744 -0.572379 37.730342 0.56065680E+03 0.13606629E+05 8.849475 7.291599 0.380881 2.166145 0.997695 27.821314 73.244286 0.709697 0.355615 -1.142810 0.026894 -0.026132 0.014664 0.040264 -0.018019 -0.026720 -0.036344 0.051212 -0.059298 -0.064308 0.017781 0.046527 9.840979 11.854522 -5.514768 -0.141258 11.549290 1.401731 6.119126 0.038644 103 O 7.602105 0.772609 3.273671 -0.541537 39.053197 0.57887079E+03 0.14194531E+05 9.227648 7.527083 0.166527 2.105114 0.996439 27.760960 74.026722 0.680556 0.367031 -1.131172 -0.022800 0.010487 -0.004768 0.025545 0.050174 0.016475 -0.034268 0.021301 0.085535 -0.078428 0.030669 0.047759 10.535090 10.399473 3.498471 4.429372 10.400741 4.379201 10.805055 0.031975 104 O 6.590094 3.477595 3.446031 -0.599473 44.695078 0.68974580E+03 0.17723320E+05 10.062635 8.181108 -0.009933 2.004850 0.999274 29.907137 82.432806 0.655064 0.363887 -1.130246 0.024855 0.031922 -0.009001 0.041446 -0.012481 -0.046366 0.014777 -0.079705 0.108747 -0.077333 0.013919 0.063414 11.478181 9.885429 0.816526 1.672816 14.429240 -5.161417 10.119873 0.053131 105 O 7.818382 5.260600 3.030959 -0.556629 35.464309 0.51250873E+03 0.12183736E+05 8.548699 6.995685 0.434529 2.191163 0.997445 27.516956 72.117378 0.719509 0.358089 -1.138798 -0.019892 -0.009270 0.019211 0.029166 0.043659 -0.019707 0.046527 0.060974 0.002019 -0.083697 0.030224 0.053473 9.673083 15.785157 3.032461 0.802782 6.912961 -0.293228 6.321131 0.030900 106 O 4.527858 4.242252 2.063632 -0.612939 46.200830 0.77222294E+03 0.20338430E+05 10.243866 8.585744 -0.157341 1.952632 0.998283 30.428454 83.930295 0.649661 0.357968 -1.138933 0.094359 0.116039 0.003848 0.149611 0.078299 0.011998 -0.001167 0.001098 -0.127359 -0.061650 -0.038294 0.099944 11.592286 14.166266 1.643398 2.897312 11.558720 -2.309588 9.051873 0.114809 107 O 8.863554 8.606870 11.686488 -0.587835 46.550603 0.73193545E+03 0.19069785E+05 10.403372 8.504746 -0.259246 1.947504 0.996099 29.514549 81.652377 0.634384 0.370579 -1.126220 0.017165 0.002011 -0.000424 0.017287 0.003967 -0.005979 0.034187 0.048988 -0.047904 -0.051019 0.017813 0.033206 11.788495 16.713896 0.992967 0.331088 9.117983 -2.379435 9.533607 0.052748 108 O 10.669271 9.678545 10.940766 -0.572392 32.786592 0.47585493E+03 0.11078597E+05 7.999812 6.636957 0.531784 2.220340 0.998434 27.163084 69.916123 0.757881 0.347132 -1.150358 -0.014768 -0.004703 0.015674 0.022043 0.001305 -0.041785 0.004752 -0.088865 0.041474 -0.071846 0.031857 0.039988 8.994215 7.554678 1.423721 -2.206398 7.729337 -4.337210 11.698631 0.038151 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.999945 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 15678 The rms potential error without charges in kcal/mol is= 2.36990 The rms potential error with partial charges in kcal/mol is= 0.38789 The RRMSE value at monopole order= 0.16367 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.37407 The RRMSE value at monopole order with cloud penetration is= 0.15784 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37548 The RRMSE value at dipole order= 0.15844 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35630 The RRMSE value at dipole order with cloud penetration= 0.15034 ****************************************************** 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.