108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.559700 0.000000 0.000000 }, { -0.269255 7.908318 0.000000 }, { 0.000000 0.000000 25.444700 }] Co 2.379870 2.275065 12.399966 0.905914 Co 5.499573 6.319853 14.149034 0.908237 Co 3.910575 5.633253 25.122316 0.906008 Co 0.790872 1.588465 1.426684 0.908104 H 2.426345 1.370512 16.050517 0.074989 H 3.899864 1.672609 14.422056 0.314784 H 3.459972 3.090571 14.620525 0.311643 H 1.777455 3.551626 16.220996 0.136407 H 0.430400 2.714135 16.055606 0.147311 H 5.483551 7.543745 10.605351 0.069525 H 0.406821 7.144374 12.177833 0.318493 H 0.007350 5.737485 11.859775 0.309628 H 4.786609 5.414035 10.180424 0.138546 H 3.457269 6.233336 10.503572 0.146343 H 6.129753 2.898399 11.353425 0.099645 H 4.808544 2.785310 9.455251 0.127926 H 1.224105 0.710958 7.653766 0.123763 H 2.482174 0.925273 9.600285 0.093082 H 5.751724 1.092930 6.368808 0.115474 H 3.889936 2.831178 7.462931 0.112315 H 0.508135 2.665894 4.345955 0.094213 H 1.796161 3.040748 6.223774 0.121098 H 4.904137 1.268494 4.348499 0.128244 H 3.575044 1.078695 2.483403 0.092439 H 3.864100 6.537806 3.328167 0.074933 H 2.390581 6.235709 1.699706 0.314720 H 2.830473 4.817747 1.898175 0.311573 H 4.512990 4.356692 3.498646 0.136388 H 5.860045 5.194183 3.333256 0.147283 H 0.806894 0.364573 23.327701 0.069549 H 5.883624 0.763944 24.900183 0.318486 H 6.283095 2.170833 24.582125 0.309667 H 1.503836 2.494283 22.902774 0.138573 H 2.833176 1.674982 23.225922 0.146362 H 0.160692 5.009919 24.075775 0.099589 H 1.481901 5.123008 22.177601 0.127900 H 5.066340 7.197360 20.376116 0.123729 H 3.808271 6.983045 22.322635 0.093046 H 0.538721 6.815388 19.091158 0.115449 H 2.400509 5.077140 20.185281 0.112302 H 5.782310 5.242424 17.068305 0.094204 H 4.494284 4.867570 18.946124 0.121100 H 1.386308 6.639824 17.070849 0.128239 H 2.715401 6.829623 15.205753 0.092419 C 1.189116 0.756035 14.498645 0.582130 C 2.058830 1.780162 15.216439 0.066463 C 1.246744 3.013069 15.582080 -0.390607 C 0.815729 3.939133 14.417985 0.685140 C 4.504091 0.071175 12.206586 0.597849 C 5.130547 7.045521 11.397190 0.070095 C 4.286967 5.870344 10.903817 -0.387834 C 3.889370 4.813002 11.952139 0.677233 C -0.076045 2.484003 10.575326 0.086433 C 5.677644 2.401756 9.452452 -0.189508 C 6.157122 1.747738 8.311766 0.142373 C 0.868705 1.188620 8.393443 -0.217042 C 1.622897 1.328597 9.559319 0.077656 C 5.391718 1.648093 7.050217 -0.150276 C 4.245045 2.265733 6.786610 -0.143196 C 1.421603 2.404920 4.337049 0.079826 C 2.176668 2.596301 5.475445 -0.216342 C 3.480916 2.147899 5.536258 0.144619 C 4.005480 1.576128 4.373181 -0.195249 C 3.201094 1.465411 3.265827 0.098490 C 5.101329 7.152283 1.776295 0.582193 C 4.231615 6.128156 2.494089 0.066525 C 5.043701 4.895249 2.859730 -0.390645 C 5.474716 3.969185 1.695635 0.685223 C 1.786354 7.837143 24.928936 0.597953 C 1.159898 0.862797 24.119540 0.070068 C 2.003478 2.037974 23.626167 -0.387807 C 2.401075 3.095316 24.674489 0.677223 C -0.193210 5.424315 23.297676 0.086392 C 0.612801 5.506562 22.174802 -0.189540 C 0.133323 6.160580 21.034116 0.142365 C 5.421740 6.719698 21.115793 -0.217040 C 4.667548 6.579721 22.281669 0.077661 C 0.898727 6.260225 19.772567 -0.150262 C 2.045400 5.642585 19.508960 -0.143217 C 4.868842 5.503398 17.059399 0.079831 C 4.113777 5.312017 18.197795 -0.216328 C 2.809529 5.760419 18.258608 0.144636 C 2.284965 6.332190 17.095531 -0.195268 C 3.089351 6.442907 15.988177 0.098489 N 3.185536 2.249916 14.366587 -0.666521 N 6.270009 6.543342 12.189792 -0.668841 N 1.179210 2.010294 10.623671 -0.230299 N 1.926723 1.864781 3.217482 -0.234090 N 3.104909 5.658402 1.644237 -0.666503 N 0.020436 1.364976 24.912142 -0.668827 N 5.111235 5.898024 23.346021 -0.230412 N 4.363722 6.043537 15.939832 -0.234148 O 1.334758 0.736264 13.236078 -0.547521 O 0.413396 -0.003954 15.157917 -0.562298 O 0.969358 3.665505 13.228700 -0.551511 O 0.201269 4.935581 14.883368 -0.588107 O 4.595572 -0.034006 13.486200 -0.556024 O 3.773508 0.875451 11.617541 -0.550252 O 4.136416 4.955352 13.160253 -0.568044 O 3.316470 3.818136 11.452151 -0.584567 O 4.955687 7.172054 0.513728 -0.547428 O 6.146304 0.003954 2.435567 -0.562235 O 5.321087 4.242813 0.506350 -0.551767 O 6.089176 2.972737 2.161018 -0.588081 O 1.964128 0.034006 0.763850 -0.555987 O 2.516937 7.032867 24.339891 -0.550312 O 2.154029 2.952966 0.437903 -0.568102 O 2.973975 4.090182 24.174501 -0.584471 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 2.379870 2.275065 12.399966 0.905914 88.038737 0.18585115E+04 0.58277097E+05 15.765159 13.826499 0.822747 2.140617 0.992536 45.516207 118.213917 0.506387 0.385736 -1.169457 0.011153 0.010752 -0.010442 0.018682 -0.036614 -0.112376 -0.086971 -0.069185 -0.323441 -0.203406 0.081286 0.122121 17.747292 17.428615 1.185899 -1.171653 20.191828 -0.918823 15.621431 2.844726 2 Co 5.499573 6.319853 14.149034 0.908237 91.815694 0.19477551E+04 0.61727942E+05 16.104266 14.079390 0.847299 2.143325 0.993066 45.675512 118.832062 0.506400 0.381649 -1.173865 0.010185 0.001153 0.007586 0.012752 -0.000228 0.100916 -0.029491 0.008215 -0.425977 -0.184638 0.067344 0.117293 18.106448 18.086952 -0.762673 1.127602 19.945266 -2.599447 16.287125 2.847061 3 Co 3.910575 5.633253 25.122316 0.906008 88.035486 0.18584334E+04 0.58273331E+05 15.764040 13.825631 0.822439 2.140613 0.992530 45.511353 118.195298 0.506441 0.385704 -1.169496 -0.011537 -0.010580 -0.010270 0.018722 -0.032137 0.112891 0.084381 -0.059410 -0.336131 -0.202961 0.084156 0.118805 17.745878 17.427374 1.185410 1.171657 20.189916 0.918513 15.620344 2.845068 4 Co 0.790872 1.588465 1.426684 0.908104 91.797924 0.19473089E+04 0.61712415E+05 16.105147 14.080165 0.846544 2.143069 0.993072 45.672672 118.836866 0.506240 0.381779 -1.173725 -0.010232 -0.001127 0.007546 0.012764 -0.000326 -0.101038 0.029158 0.008863 -0.426182 -0.184660 0.067035 0.117625 18.107406 18.087806 -0.763022 -1.127520 19.946337 2.599829 16.288074 2.846209 5 H 2.426345 1.370512 16.050517 0.074989 1.326843 0.10949036E+02 0.11501317E+03 1.921921 1.873969 -0.882824 2.432558 0.997055 3.736106 10.444329 0.484791 1.202763 -0.727823 0.021470 -0.012034 0.036721 0.044207 -0.001577 0.000606 -0.002444 0.012639 0.017852 -0.009840 0.003278 0.006562 1.933170 1.699808 -0.211446 0.278056 2.003175 -0.388159 2.096526 0.000940 6 H 3.899864 1.672609 14.422056 0.314784 0.559024 0.36165841E+01 0.29868622E+02 1.249012 1.214634 -1.000488 2.512557 0.999934 2.675631 7.469934 0.484804 1.529760 -0.660846 0.021325 -0.013326 0.002585 0.025279 0.007645 -0.001873 -0.009450 0.013828 -0.028971 -0.016345 -0.000112 0.016457 1.269585 1.403764 -0.275986 -0.076426 1.369558 0.064775 1.035431 0.000552 7 H 3.459972 3.090571 14.620525 0.311643 0.567799 0.37719978E+01 0.31670506E+02 1.290163 1.263265 -1.219588 2.411260 0.998688 2.798398 8.032897 0.459805 1.586531 -0.650947 0.007172 0.024293 0.007755 0.026490 -0.000713 -0.006222 0.009652 0.006727 -0.038852 -0.018494 0.005645 0.012848 1.308389 1.215148 0.146528 -0.025982 1.628165 0.075601 1.081856 0.000792 8 H 1.777455 3.551626 16.220996 0.136407 1.072976 0.84059949E+01 0.83958903E+02 1.763258 1.715788 -1.104241 2.349027 0.996487 3.664770 10.514330 0.466938 1.313316 -0.700931 0.015815 0.010064 0.013800 0.023277 -0.000660 0.003737 0.000800 0.005907 -0.003741 -0.003932 -0.001686 0.005618 1.784397 1.691611 0.257134 0.284251 1.897358 0.407742 1.764222 -0.000015 9 H 0.430400 2.714135 16.055606 0.147311 1.127089 0.91292784E+01 0.91959448E+02 1.755197 1.739643 -1.012584 2.402333 0.998061 3.395874 9.403338 0.489138 1.243126 -0.719314 -0.021423 -0.011449 0.009885 0.026225 0.000240 -0.002824 -0.002656 0.012601 -0.006300 -0.006871 -0.001327 0.008199 1.741583 2.015863 0.140119 -0.270883 1.646685 -0.056568 1.562200 0.000123 10 H 5.483551 7.543745 10.605351 0.069525 1.226820 0.98697881E+01 0.10257638E+03 1.916220 1.847138 -1.202363 2.283387 0.992322 4.054144 11.849964 0.454616 1.296349 -0.703486 0.020537 0.018437 -0.033799 0.043636 0.003961 0.002167 -0.003178 0.006170 0.007947 -0.007743 0.003326 0.004417 1.955746 1.735719 0.275641 -0.292930 2.041995 -0.518529 2.089523 0.000878 11 H 0.406821 7.144374 12.177833 0.318493 0.546966 0.35040065E+01 0.28902148E+02 1.260877 1.218442 -1.069361 2.481373 0.999472 2.757654 7.862645 0.467374 1.588825 -0.650287 0.018681 0.013353 -0.001784 0.023032 -0.008637 0.000936 -0.008034 0.013164 -0.037312 -0.016797 -0.000970 0.017766 1.288577 1.410283 0.301902 0.098206 1.389648 0.078488 1.065800 0.000375 12 H 0.007350 5.737485 11.859775 0.309628 0.603249 0.40757204E+01 0.34703880E+02 1.320834 1.295654 -1.128687 2.456684 0.999418 2.742444 7.790644 0.465723 1.544560 -0.658832 0.007875 -0.023474 -0.009383 0.026478 -0.000096 0.005652 0.010666 0.007933 -0.032426 -0.017889 0.005935 0.011954 1.336324 1.248180 -0.146655 0.012165 1.654711 0.100578 1.106080 0.000947 13 H 4.786609 5.414035 10.180424 0.138546 1.123160 0.88884219E+01 0.88982898E+02 1.748850 1.712611 -0.956021 2.421876 0.998108 3.441462 9.516323 0.494425 1.237439 -0.719766 0.014964 -0.008069 -0.015869 0.023256 0.002025 -0.005044 0.002823 0.001704 0.003814 -0.006601 0.000697 0.005904 1.752938 1.624053 -0.195385 -0.285827 1.821408 0.321532 1.813352 0.000066 14 H 3.457269 6.233336 10.503572 0.146343 1.074541 0.84622482E+01 0.83615764E+02 1.694497 1.669030 -0.908090 2.449205 0.998727 3.350806 9.181415 0.502146 1.234451 -0.720774 -0.022897 0.012460 -0.006995 0.026990 -0.000834 0.002979 -0.002837 0.012153 -0.011848 -0.007022 -0.001898 0.008920 1.691362 1.951155 -0.259905 0.219325 1.651019 -0.112953 1.471913 0.000165 15 H 6.129753 2.898399 11.353425 0.099645 1.026805 0.73989336E+01 0.72258780E+02 1.764997 1.651747 -1.220911 2.296151 0.994187 3.815275 11.162757 0.453561 1.382768 -0.685459 -0.022096 0.016057 0.040200 0.048601 -0.007930 -0.007961 0.004870 0.008970 0.018654 -0.012222 -0.003219 0.015441 1.823499 1.616396 -0.179411 -0.237869 1.698700 0.431982 2.155400 -0.000050 16 H 4.808544 2.785310 9.455251 0.127926 1.034686 0.76490169E+01 0.75277613E+02 1.767763 1.676763 -1.318357 2.260451 0.993178 3.770360 11.051330 0.451520 1.378381 -0.686431 -0.034901 0.010945 0.001135 0.036594 -0.006763 0.004261 0.001949 0.015837 0.007692 -0.012448 0.001852 0.010596 1.798433 2.161924 -0.306338 0.020572 1.566147 0.073358 1.667229 0.000183 17 H 1.224105 0.710958 7.653766 0.123763 1.240490 0.93465738E+01 0.94216166E+02 1.823692 1.726630 -1.090982 2.364477 0.996813 3.420045 9.315346 0.507990 1.196128 -0.730036 0.013706 -0.019265 -0.027881 0.036556 -0.011082 0.003386 0.012287 0.011089 0.007461 -0.020316 0.006832 0.013484 1.852056 1.719133 -0.158734 -0.292114 1.586641 0.278572 2.250394 0.000190 18 H 2.482174 0.925273 9.600285 0.093082 1.216329 0.87635101E+01 0.88103457E+02 1.882202 1.727465 -1.083764 2.349469 0.996976 3.723284 10.582191 0.477111 1.276943 -0.708614 0.041910 -0.019644 0.000976 0.046296 -0.009576 -0.004831 0.011832 0.007421 -0.001927 -0.014962 -0.002580 0.017542 1.957096 2.602657 -0.426111 0.186039 1.619111 -0.097686 1.649518 0.000024 19 H 5.751724 1.092930 6.368808 0.115474 1.198191 0.92662547E+01 0.93919490E+02 1.833163 1.754641 -1.068432 2.372522 0.996322 3.564303 9.980704 0.485010 1.245958 -0.717128 0.008682 -0.020740 -0.028158 0.036033 -0.008480 0.003681 0.008565 -0.002129 0.006639 -0.014186 0.003531 0.010655 1.863305 1.735312 -0.160173 -0.081812 1.599634 0.288637 2.254967 -0.000338 20 H 3.889936 2.831178 7.462931 0.112315 1.184431 0.91290125E+01 0.92253026E+02 1.824692 1.746024 -1.023549 2.390352 0.996946 3.563312 9.987484 0.483995 1.252299 -0.715682 -0.009573 0.023290 0.027468 0.037264 -0.009709 0.004140 0.009067 -0.001618 0.008150 -0.015813 0.004402 0.011411 1.853228 1.714325 -0.159763 -0.070463 1.612497 0.317743 2.232862 -0.000362 21 H 0.508135 2.665894 4.345955 0.094213 1.188031 0.84383185E+01 0.84446657E+02 1.885724 1.718115 -1.151986 2.320024 0.995328 3.795615 10.935869 0.466552 1.311836 -0.700432 -0.044099 0.011400 0.001410 0.045570 -0.007355 -0.004974 0.012188 0.017955 -0.009795 -0.017888 0.000226 0.017662 1.973260 2.770172 -0.292129 0.117448 1.502472 -0.071338 1.647137 -0.000204 22 H 1.796161 3.040748 6.223774 0.121098 1.254585 0.94367526E+01 0.95406284E+02 1.839034 1.735483 -1.083669 2.364627 0.996505 3.458978 9.452267 0.506177 1.196877 -0.729520 -0.013387 0.019429 0.027694 0.036382 -0.008699 0.002610 0.013009 0.012157 0.005890 -0.019375 0.006523 0.012852 1.872413 1.774192 -0.151188 -0.328986 1.559011 0.271542 2.284035 0.000225 23 H 4.904137 1.268494 4.348499 0.128244 1.076487 0.80014004E+01 0.79734725E+02 1.822126 1.719703 -1.374914 2.230818 0.992776 3.854002 11.412726 0.443458 1.386029 -0.684645 0.035039 -0.007986 -0.002904 0.036055 -0.004063 0.003192 0.000524 0.021337 0.006054 -0.012509 0.001109 0.011400 1.862470 2.330312 -0.228038 0.005519 1.537398 0.072887 1.719699 0.000293 24 H 3.575044 1.078695 2.483403 0.092439 1.059024 0.76299839E+01 0.75141403E+02 1.803553 1.677874 -1.277997 2.264435 0.993506 3.909081 11.510729 0.449494 1.383651 -0.684884 0.021618 -0.016698 -0.040252 0.048645 -0.004208 -0.007544 0.006158 0.008016 0.022873 -0.010293 -0.004484 0.014777 1.873480 1.677110 -0.218170 -0.287162 1.740845 0.442706 2.202484 0.000079 25 H 3.864100 6.537806 3.328167 0.074933 1.327017 0.10950901E+02 0.11503800E+03 1.922122 1.874154 -0.882862 2.432525 0.997054 3.736382 10.445438 0.484755 1.202797 -0.727815 -0.021479 0.012026 0.036722 0.044210 -0.001572 -0.000605 0.002442 0.012645 0.017858 -0.009843 0.003280 0.006563 1.933374 1.699978 -0.211488 -0.278112 2.003395 0.388225 2.096750 0.000980 26 H 2.390581 6.235709 1.699706 0.314720 0.559053 0.36167189E+01 0.29869489E+02 1.248978 1.214594 -1.000571 2.512499 0.999934 2.675505 7.469124 0.484857 1.529604 -0.660875 -0.021321 0.013324 0.002580 0.025274 0.007651 0.001889 0.009462 0.013797 -0.028903 -0.016339 -0.000115 0.016454 1.269551 1.403744 -0.276007 0.076421 1.369520 -0.064771 1.035390 0.000570 27 H 2.830473 4.817747 1.898175 0.311573 0.567834 0.37721363E+01 0.31670996E+02 1.290069 1.263170 -1.219565 2.411230 0.998691 2.798135 8.031259 0.459901 1.586234 -0.650997 -0.007178 -0.024294 0.007753 0.026493 -0.000723 0.006231 -0.009652 0.006736 -0.038827 -0.018490 0.005629 0.012861 1.308294 1.215042 0.146527 0.025972 1.628068 -0.075607 1.081773 0.000819 28 H 4.512990 4.356692 3.498646 0.136388 1.073078 0.84070368E+01 0.83972025E+02 1.763371 1.715894 -1.104378 2.348945 0.996486 3.665032 10.515298 0.466923 1.313316 -0.700931 -0.015816 -0.010066 0.013794 0.023276 -0.000659 -0.003740 -0.000803 0.005906 -0.003746 -0.003936 -0.001684 0.005620 1.784513 1.691721 0.257159 -0.284277 1.897491 -0.407779 1.764329 0.000021 29 H 5.860045 5.194183 3.333256 0.147283 1.127180 0.91303246E+01 0.91973038E+02 1.755325 1.739770 -1.012626 2.402301 0.998061 3.396085 9.404218 0.489106 1.243165 -0.719305 0.021426 0.011449 0.009882 0.026226 0.000243 0.002829 0.002658 0.012605 -0.006310 -0.006873 -0.001331 0.008205 1.741708 2.016012 0.140130 0.270904 1.646811 0.056571 1.562303 0.000182 30 H 0.806894 0.364573 23.327701 0.069549 1.226852 0.98701588E+01 0.10258143E+03 1.916265 1.847180 -1.202518 2.283321 0.992321 4.054215 11.850328 0.454607 1.296360 -0.703482 -0.020540 -0.018435 -0.033806 0.043641 0.003962 -0.002161 0.003178 0.006167 0.007963 -0.007743 0.003330 0.004413 1.955791 1.735757 0.275646 0.292938 2.042036 0.518544 2.089578 0.000908 31 H 5.883624 0.763944 24.900183 0.318486 0.547044 0.35046284E+01 0.28908421E+02 1.260960 1.218519 -1.069355 2.481344 0.999472 2.757854 7.863247 0.467379 1.588745 -0.650299 -0.018679 -0.013344 -0.001783 0.023025 -0.008637 -0.000938 0.008036 0.013167 -0.037305 -0.016796 -0.000971 0.017767 1.288663 1.410388 0.301935 -0.098216 1.389740 -0.078495 1.065863 0.000400 32 H 6.283095 2.170833 24.582125 0.309667 0.603178 0.40750570E+01 0.34696590E+02 1.320695 1.295521 -1.128617 2.456730 0.999419 2.742165 7.789499 0.465765 1.544494 -0.658843 -0.007876 0.023477 -0.009384 0.026482 -0.000100 -0.005648 -0.010672 0.007936 -0.032419 -0.017892 0.005941 0.011951 1.336182 1.248046 -0.146626 -0.012163 1.654524 -0.100565 1.105975 0.000973 33 H 1.503836 2.494283 22.902774 0.138573 1.123020 0.88869561E+01 0.88964192E+02 1.748680 1.712450 -0.955934 2.421937 0.998109 3.441162 9.515151 0.494459 1.237411 -0.719773 -0.014967 0.008071 -0.015873 0.023262 0.002022 0.005048 -0.002825 0.001709 0.003819 -0.006602 0.000693 0.005909 1.752764 1.623896 -0.195356 0.285780 1.821225 -0.321487 1.813171 0.000103 34 H 2.833176 1.674982 23.225922 0.146362 1.074430 0.84610644E+01 0.83600775E+02 1.694352 1.668892 -0.907982 2.449270 0.998727 3.350557 9.180420 0.502179 1.234419 -0.720781 0.022897 -0.012457 -0.006997 0.026989 -0.000830 -0.002980 0.002834 0.012155 -0.011842 -0.007020 -0.001899 0.008920 1.691216 1.950980 -0.259866 -0.219301 1.650869 0.112937 1.471798 0.000200 35 H 0.160692 5.009919 24.075775 0.099589 1.026947 0.74001654E+01 0.72273455E+02 1.765119 1.651853 -1.220852 2.296142 0.994187 3.815546 11.163571 0.453561 1.382715 -0.685469 0.022073 -0.016070 0.040187 0.048585 -0.007934 0.007948 -0.004865 0.008973 0.018667 -0.012229 -0.003203 0.015431 1.823628 1.616504 -0.179430 0.237893 1.698813 -0.432030 2.155567 -0.000004 36 H 1.481901 5.123008 22.177601 0.127900 1.034725 0.76493309E+01 0.75280995E+02 1.767763 1.676763 -1.318395 2.260430 0.993178 3.770358 11.051115 0.451536 1.378324 -0.686443 0.034901 -0.010941 0.001132 0.036594 -0.006757 -0.004264 -0.001951 0.015841 0.007669 -0.012444 0.001845 0.010599 1.798432 2.161925 -0.306335 -0.020575 1.566144 -0.073355 1.667227 0.000206 37 H 5.066340 7.197360 20.376116 0.123729 1.240471 0.93463207E+01 0.94212624E+02 1.823654 1.726593 -1.090905 2.364509 0.996814 3.419983 9.315014 0.508004 1.196109 -0.730041 -0.013708 0.019264 -0.027877 0.036554 -0.011079 -0.003385 -0.012286 0.011090 0.007457 -0.020313 0.006832 0.013481 1.852019 1.719089 -0.158729 0.292109 1.586609 -0.278573 2.250359 0.000195 38 H 3.808271 6.983045 22.322635 0.093046 1.216511 0.87650791E+01 0.88122817E+02 1.882348 1.727588 -1.084019 2.349331 0.996973 3.723565 10.583065 0.477109 1.276896 -0.708624 -0.041911 0.019634 0.000972 0.046292 -0.009573 0.004834 -0.011832 0.007429 -0.001917 -0.014962 -0.002580 0.017542 1.957252 2.602891 -0.426163 -0.186058 1.619224 0.097694 1.649640 0.000051 39 H 0.538721 6.815388 19.091158 0.115449 1.198095 0.92652389E+01 0.93906190E+02 1.833040 1.754528 -1.068230 2.372620 0.996325 3.564099 9.979824 0.485035 1.245935 -0.717135 -0.008685 0.020738 -0.028154 0.036030 -0.008472 -0.003675 -0.008562 -0.002134 0.006642 -0.014175 0.003523 0.010652 1.863178 1.735192 -0.160156 0.081810 1.599537 -0.288614 2.254805 -0.000349 40 H 2.400509 5.077140 20.185281 0.112302 1.184323 0.91278987E+01 0.92238613E+02 1.824565 1.745908 -1.023401 2.390431 0.996948 3.563071 9.986516 0.484018 1.252285 -0.715687 0.009575 -0.023284 0.027469 0.037261 -0.009705 -0.004136 -0.009063 -0.001620 0.008158 -0.015805 0.004398 0.011408 1.853097 1.714203 -0.159746 0.070465 1.612395 -0.317715 2.232695 -0.000334 41 H 5.782310 5.242424 17.068305 0.094204 1.187964 0.84377362E+01 0.84439316E+02 1.885661 1.718062 -1.151883 2.320082 0.995329 3.795448 10.935266 0.466556 1.311847 -0.700431 0.044101 -0.011398 0.001416 0.045572 -0.007356 0.004971 -0.012184 0.017956 -0.009796 -0.017885 0.000226 0.017659 1.973189 2.770058 -0.292114 -0.117435 1.502427 0.071332 1.647083 -0.000227 42 H 4.494284 4.867570 18.946124 0.121100 1.254455 0.94354721E+01 0.95389837E+02 1.838896 1.735357 -1.083523 2.364705 0.996508 3.458739 9.451355 0.506200 1.196866 -0.729524 0.013388 -0.019425 0.027697 0.036382 -0.008698 -0.002610 -0.013010 0.012156 0.005896 -0.019375 0.006523 0.012852 1.872271 1.774051 -0.151171 0.328953 1.558906 -0.271518 2.283856 0.000220 43 H 1.386308 6.639824 17.070849 0.128239 1.076455 0.80010774E+01 0.79730471E+02 1.822073 1.719656 -1.374880 2.230839 0.992776 3.853886 11.412201 0.443470 1.386009 -0.684649 -0.035039 0.007987 -0.002904 0.036055 -0.004060 -0.003192 -0.000521 0.021337 0.006046 -0.012507 0.001106 0.011401 1.862413 2.330237 -0.228029 -0.005520 1.537355 -0.072883 1.719648 0.000275 44 H 2.715401 6.829623 15.205753 0.092419 1.059069 0.76303831E+01 0.75146280E+02 1.803600 1.677914 -1.278016 2.264418 0.993505 3.909184 11.511086 0.449490 1.383645 -0.684885 -0.021623 0.016697 -0.040247 0.048644 -0.004206 0.007546 -0.006156 0.008012 0.022867 -0.010289 -0.004486 0.014775 1.873531 1.677153 -0.218180 0.287178 1.740888 -0.442727 2.202551 0.000045 45 C 1.189116 0.756035 14.498645 0.582130 21.008285 0.26276112E+03 0.55207655E+04 7.115014 5.831523 -0.057993 2.046493 0.999253 22.521343 63.963196 0.600667 0.485327 -1.010513 -0.046786 -0.043962 -0.044090 0.077881 -0.092308 0.003615 -0.002887 0.012809 -0.170878 -0.064068 -0.057061 0.121129 7.888724 7.068632 3.702674 -0.450620 9.317160 -0.425859 7.280379 0.001446 46 C 2.058830 1.780162 15.216439 0.066463 24.878167 0.38047880E+03 0.86482342E+04 7.453521 6.477066 -0.212087 1.956586 0.998540 26.245757 74.091077 0.651706 0.413483 -1.066521 0.062658 0.108002 -0.047371 0.133546 -0.022557 -0.061227 -0.013555 0.049886 -0.003275 -0.065518 -0.010195 0.075712 8.154548 7.866601 0.179623 -0.148255 10.310386 0.386710 6.286656 0.004063 47 C 1.246744 3.013069 15.582080 -0.390607 30.354082 0.51202388E+03 0.12546938E+05 8.407203 7.430908 -0.150484 1.923330 0.998698 31.926457 93.869412 0.618064 0.404413 -1.071438 0.036202 -0.049248 -0.024725 0.065934 -0.016646 -0.013500 0.017710 0.033376 -0.062500 -0.032780 -0.007508 0.040288 9.085237 8.096074 -2.435449 0.136390 12.041210 0.363212 7.118428 0.003072 48 C 0.815729 3.939133 14.417985 0.685140 19.178109 0.22333501E+03 0.45081388E+04 6.679737 5.381020 0.054813 2.099721 0.999576 21.098313 58.845375 0.624111 0.486187 -1.009476 -0.012843 0.028650 -0.021886 0.038272 0.066699 0.007707 -0.004962 0.070126 -0.161440 -0.059854 -0.042511 0.102364 7.411125 5.740073 -3.115957 -0.599573 8.996173 0.941667 7.497129 0.002458 49 C 4.504091 0.071175 12.206586 0.597849 20.342328 0.24848810E+03 0.51485845E+04 6.936648 5.654095 -0.032474 2.059935 0.999352 22.117338 62.383055 0.612734 0.482449 -1.011998 -0.047148 0.043226 0.047568 0.079713 0.093637 0.009389 0.010925 0.011886 -0.169074 -0.065926 -0.057221 0.123147 7.707692 7.250734 -3.737910 0.482029 8.618596 -0.765120 7.253747 0.000606 50 C 5.130547 7.045521 11.397190 0.070095 24.888523 0.38657494E+03 0.88345384E+04 7.497988 6.564918 -0.257361 1.944344 0.998779 26.356286 74.957820 0.641062 0.418077 -1.062044 0.071734 -0.109387 0.036494 0.135805 0.019609 0.064094 -0.012928 0.035698 -0.036559 -0.069299 -0.003924 0.073222 8.155334 8.466374 -0.122363 0.177631 9.548902 -0.015383 6.450727 0.004247 51 C 4.286967 5.870344 10.903817 -0.387834 30.368445 0.50667861E+03 0.12368723E+05 8.394067 7.385701 -0.128262 1.930492 0.998888 31.720967 92.727222 0.621486 0.403722 -1.073170 0.036295 0.046010 0.032898 0.067205 0.010469 0.018904 0.020530 0.034669 -0.046930 -0.034457 -0.004726 0.039183 9.100079 7.748518 2.127887 -0.127342 12.479642 -0.230825 7.072079 0.002599 52 C 3.889370 4.813002 11.952139 0.677233 19.364921 0.22731973E+03 0.46095575E+04 6.749748 5.439105 0.047805 2.096618 0.999676 21.227364 59.368014 0.618921 0.488033 -1.008378 -0.015764 -0.025037 0.021445 0.036541 -0.061710 -0.022948 -0.000170 0.082222 -0.157000 -0.062903 -0.040042 0.102945 7.525870 5.497727 3.062569 0.434236 9.980186 0.230493 7.099698 0.002442 53 C -0.076045 2.484003 10.575326 0.086433 27.709506 0.36226253E+03 0.81968717E+04 8.180234 6.516292 -0.030893 2.004535 0.998918 26.868771 77.611466 0.615846 0.439551 -1.042263 0.037687 -0.037899 -0.011316 0.054632 0.015190 -0.035061 -0.011372 -0.032079 -0.033396 -0.045974 0.004164 0.041810 9.098918 10.416935 -1.557908 1.644322 5.918182 1.670312 10.961636 -0.007186 54 C 5.677644 2.401756 9.452452 -0.189508 35.386638 0.48562022E+03 0.11778852E+05 9.484668 7.443452 -0.118680 1.932554 0.998452 30.628396 90.478691 0.590224 0.427842 -1.053284 -0.004289 -0.016808 0.003841 0.017767 0.000661 0.000298 -0.017540 0.030789 -0.027982 -0.027593 0.007520 0.020073 10.767453 10.374078 -1.400641 1.937159 6.308347 2.125692 15.619933 -0.001727 55 C 6.157122 1.747738 8.311766 0.142373 35.674733 0.39781113E+03 0.91065036E+04 9.518192 6.692802 -0.110318 1.977781 0.999157 25.961754 72.582928 0.633667 0.422251 -1.065247 -0.009773 -0.001988 -0.011853 0.015490 -0.003300 0.012562 0.008805 0.020544 0.028181 -0.020057 -0.000752 0.020809 11.835973 12.192277 -1.728461 4.665166 5.701690 0.982160 17.613952 -0.017519 56 C 0.868705 1.188620 8.393443 -0.217042 34.723245 0.46497337E+03 0.11099320E+05 9.144081 7.127807 0.198709 2.020916 0.999761 30.432415 87.707274 0.626214 0.409746 -1.070183 0.004086 0.005790 0.005806 0.009161 -0.001108 -0.012752 0.024749 -0.022984 0.040136 -0.025649 -0.010613 0.036261 10.272924 11.858889 -1.818117 2.630728 5.649168 0.746654 13.310717 -0.002079 57 C 1.622897 1.328597 9.559319 0.077656 28.371775 0.35565477E+03 0.79802691E+04 8.178857 6.363362 0.200235 2.071410 0.999744 26.694240 75.845550 0.639354 0.426949 -1.053835 -0.027296 0.032536 0.030736 0.052425 0.002575 -0.014424 -0.016610 -0.013130 -0.087364 -0.037896 0.009322 0.028574 9.178025 10.325785 -1.706733 1.983566 5.521308 1.191165 11.686981 -0.010919 58 C 5.391718 1.648093 7.050217 -0.150276 39.840043 0.44459842E+03 0.10507154E+05 10.140919 7.007123 0.125251 2.007016 0.999641 29.738141 85.608347 0.625815 0.414136 -1.066074 0.009723 0.001279 0.019849 0.022140 0.003032 -0.015403 0.012086 -0.014944 0.036525 -0.023489 -0.000327 0.023816 12.792780 14.256665 -2.172964 7.649954 6.091113 -0.444583 18.030562 -0.019765 59 C 4.245045 2.265733 6.786610 -0.143196 39.403328 0.43919912E+03 0.10344234E+05 10.046336 6.950763 0.141389 2.013065 0.999669 29.577283 84.902108 0.630426 0.412510 -1.067500 -0.011465 -0.002990 -0.015921 0.019846 0.004588 -0.014986 0.013305 -0.012975 0.032501 -0.023803 0.000595 0.023208 12.649315 14.154540 -2.071630 7.595747 6.066057 -0.266922 17.727347 -0.017453 60 C 1.421603 2.404920 4.337049 0.079826 28.774104 0.35116885E+03 0.78529349E+04 8.249186 6.310224 0.189784 2.067496 0.999768 26.581978 75.344924 0.644147 0.425211 -1.055140 0.037439 -0.029117 -0.034261 0.058509 0.001108 -0.010703 -0.011357 -0.023062 -0.095304 -0.036490 0.006584 0.029906 9.341181 11.154318 -1.315130 1.697355 4.993179 1.248502 11.876044 -0.014091 61 C 2.176668 2.596301 5.475445 -0.216342 34.530416 0.45118519E+03 0.10696382E+05 9.118193 7.024554 0.181446 2.018839 0.999718 30.223040 86.989262 0.629956 0.410123 -1.069243 -0.000599 -0.000228 -0.005495 0.005532 -0.000462 -0.014942 0.019789 -0.027709 0.040775 -0.027802 -0.005227 0.033029 10.298843 12.553825 -1.475493 2.525656 5.323857 0.982991 13.018846 -0.000654 62 C 3.480916 2.147899 5.536258 0.144619 35.468365 0.38834547E+03 0.88348063E+04 9.469262 6.604569 -0.082106 1.988931 0.999115 25.746708 71.714779 0.639183 0.421213 -1.066102 0.005849 -0.000758 0.011511 0.012934 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0.457759 2.208175 0.996663 27.215954 71.329359 0.702095 0.358871 -1.142068 -0.006898 0.002821 0.008955 0.011651 0.048190 -0.022041 0.033388 0.041506 0.015910 -0.075042 0.025224 0.049817 8.715558 7.061081 -1.977053 -1.542644 8.379376 2.715393 10.706215 0.035271 96 O 0.201269 4.935581 14.883368 -0.588107 45.634582 0.63467424E+03 0.15876280E+05 10.121864 7.794624 0.107624 2.077452 0.996363 28.228471 75.268577 0.682083 0.358980 -1.140960 0.007281 -0.007647 -0.014888 0.018253 -0.000810 -0.022753 0.029788 -0.012391 -0.169531 -0.070452 0.024435 0.046017 12.034834 11.673605 -7.136700 -1.090405 16.845885 2.198613 7.585013 0.040224 97 O 4.595572 -0.034006 13.486200 -0.556024 34.747286 0.61609697E+03 0.15289094E+05 8.418569 7.706950 0.186988 2.120354 0.995019 27.604362 73.179306 0.682694 0.361532 -1.139570 -0.005883 0.019696 -0.015693 0.025862 0.033822 0.014265 -0.015742 -0.007043 0.086497 -0.053829 0.019303 0.034525 8.845091 7.567837 -2.193550 0.771514 8.535557 -1.427418 10.431879 0.039823 98 O 3.773508 0.875451 11.617541 -0.550252 41.406063 0.60115724E+03 0.14839246E+05 9.492969 7.611024 0.219064 2.119597 0.997047 27.716423 73.477969 0.686678 0.361351 -1.138778 0.000900 0.002332 0.034445 0.034536 0.014170 0.038675 -0.035707 -0.017490 -0.167129 -0.084308 0.035454 0.048853 10.980760 12.085040 -6.225090 1.784819 13.147569 -2.610006 7.709670 0.034401 99 O 4.136416 4.955352 13.160253 -0.568044 33.747710 0.58994362E+03 0.14472448E+05 8.171799 7.503930 0.486160 2.208293 0.997378 27.612918 72.622292 0.697551 0.357930 -1.143194 -0.010058 -0.002918 -0.014240 0.017676 -0.041847 0.011821 0.023535 0.058868 0.029516 -0.065310 0.019063 0.046247 8.486053 6.996949 2.151451 1.514681 8.170182 1.688669 10.291030 0.034152 100 O 3.316470 3.818136 11.452151 -0.584567 40.413080 0.56450930E+03 0.13725130E+05 9.329318 7.321720 0.285685 2.130563 0.998069 28.013537 73.844501 0.707415 0.356112 -1.142284 0.013418 0.006365 0.030136 0.033597 -0.002915 -0.010605 0.029956 -0.010536 -0.219134 -0.081211 0.030543 0.050668 10.958656 9.571701 5.879607 0.371780 16.465620 1.702845 6.838648 0.038607 101 O 4.955687 7.172054 0.513728 -0.547428 34.188476 0.60728036E+03 0.15032660E+05 8.337754 7.657901 0.160222 2.108929 0.996571 27.571626 73.264594 0.683279 0.362128 -1.137846 0.010008 0.017352 0.022852 0.030388 -0.036839 0.010549 0.001509 0.003843 0.053501 -0.046894 0.015475 0.031420 8.741191 7.398105 2.343996 0.529560 8.437955 0.518879 10.387514 0.039498 102 O 6.146304 0.003954 2.435567 -0.562235 36.635974 0.55236589E+03 0.13354005E+05 8.716714 7.257002 0.442117 2.181073 0.998182 27.981247 73.495629 0.708602 0.357535 -1.141407 -0.004391 0.003757 -0.036514 0.036968 -0.012491 0.020750 0.057773 -0.017092 -0.196992 -0.095706 0.028841 0.066864 9.817487 10.246625 4.954602 1.183063 12.129341 2.274576 7.076497 0.034971 103 O 5.321087 4.242813 0.506350 -0.551767 34.033902 0.56824846E+03 0.13814784E+05 8.249501 7.374167 0.458337 2.208243 0.996673 27.220675 71.344234 0.702072 0.358855 -1.142082 0.006802 -0.002748 0.008989 0.011602 0.048409 0.022007 -0.033523 0.041562 0.015305 -0.075247 0.025116 0.050131 8.716898 7.062053 -1.977469 1.542933 8.380797 -2.715960 10.707845 0.035096 104 O 6.089176 2.972737 2.161018 -0.588081 45.632696 0.63463893E+03 0.15875198E+05 10.121687 7.794454 0.107476 2.077430 0.996360 28.227542 75.265950 0.682084 0.358985 -1.140955 -0.007255 0.007629 -0.014916 0.018257 -0.000802 0.022759 -0.029774 -0.012417 -0.169578 -0.070462 0.024442 0.046020 12.034658 11.673312 -7.136612 1.090446 16.845715 -2.198645 7.584947 0.040283 105 O 1.964128 0.034006 0.763850 -0.555987 34.748530 0.61612838E+03 0.15290138E+05 8.418957 7.707293 0.186492 2.120189 0.995018 27.604718 73.181964 0.682656 0.361546 -1.139554 0.005920 -0.019674 -0.015667 0.025837 0.033855 -0.014256 0.015747 -0.007124 0.086410 -0.053850 0.019348 0.034502 8.845501 7.568233 -2.193669 -0.771556 8.535901 1.427546 10.432371 0.039905 106 O 2.516937 7.032867 24.339891 -0.550312 41.402520 0.60109689E+03 0.14837294E+05 9.492248 7.610496 0.220087 2.119956 0.997045 27.715352 73.472529 0.686726 0.361337 -1.138796 -0.000820 -0.002321 0.034600 0.034687 0.014339 -0.038754 0.035471 -0.017582 -0.167907 -0.084444 0.035570 0.048874 10.979849 12.084194 -6.224455 -1.784772 13.146179 2.609843 7.709175 0.034351 107 O 2.154029 2.952966 0.437903 -0.568102 33.744461 0.58987353E+03 0.14470194E+05 8.171006 7.503266 0.486549 2.208421 0.997381 27.612133 72.617176 0.697618 0.357909 -1.143219 0.010059 0.002884 -0.014259 0.017687 -0.041846 -0.011833 -0.023542 0.058842 0.029436 -0.065300 0.019049 0.046252 8.485166 6.996249 2.151052 -1.514441 8.169182 -1.688388 10.290067 0.034189 108 O 2.973975 4.090182 24.174501 -0.584471 40.403599 0.56435941E+03 0.13720496E+05 9.327766 7.320678 0.286135 2.130767 0.998069 28.010346 73.832035 0.707480 0.356105 -1.142296 -0.013288 -0.006398 0.030113 0.033530 -0.003046 0.010473 -0.029794 -0.010751 -0.218823 -0.081012 0.030326 0.050686 10.956628 9.570092 5.878274 -0.371743 16.462186 -1.702598 6.837607 0.038659 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.004120 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= 17466 The rms potential error without charges in kcal/mol is= 2.13185 The rms potential error with partial charges in kcal/mol is= 0.41413 The RRMSE value at monopole order= 0.19426 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.40771 The RRMSE value at monopole order with cloud penetration is= 0.19125 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27104 The RRMSE value at dipole order= 0.12714 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25415 The RRMSE value at dipole order with cloud penetration= 0.11922 ****************************************************** 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.