156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.371000 0.000000 0.000000 }, { 0.000000 14.324000 0.000000 }, { 0.000000 0.000000 16.713000 }] Co 0.000000 1.971555 16.279298 0.850292 Co 0.000000 12.352445 0.433702 0.850206 Co 0.000000 5.190445 7.922798 0.850551 Co 0.000000 9.133555 8.790202 0.850396 H 9.001284 2.744478 1.327012 0.090783 H 6.723672 2.768829 1.418934 0.125426 H 6.737318 1.105813 14.562037 0.118802 H 8.959211 1.100083 14.583764 0.091763 H 9.001284 11.579522 15.385988 0.090783 H 6.723672 11.555171 15.294066 0.125426 H 6.737318 13.218187 2.150963 0.118802 H 8.959211 13.223917 2.129236 0.091763 H 2.369716 4.417522 9.683512 0.090782 H 4.647328 4.393171 9.775434 0.125425 H 4.633682 6.056187 6.205537 0.118802 H 2.411789 6.061917 6.227264 0.091766 H 2.369716 9.906478 7.029488 0.090783 H 4.647328 9.930829 6.937566 0.125427 H 4.633682 8.267813 10.507463 0.118802 H 2.411789 8.262083 10.485736 0.091762 H 2.369716 11.579522 15.385988 0.090783 H 4.647328 11.555171 15.294066 0.125425 H 4.633682 13.218187 2.150963 0.118801 H 2.411789 13.223917 2.129236 0.091763 H 2.369716 2.744478 1.327012 0.090783 H 4.647328 2.768829 1.418934 0.125430 H 4.633682 1.105813 14.562037 0.118807 H 2.411789 1.100083 14.583764 0.091762 H 9.001284 9.906478 7.029488 0.090783 H 6.723672 9.930829 6.937566 0.125430 H 6.737318 8.267813 10.507463 0.118805 H 8.959211 8.262083 10.485736 0.091764 H 9.001284 4.417522 9.683512 0.090785 H 6.723672 4.393171 9.775434 0.125426 H 6.737318 6.056187 6.205537 0.118802 H 8.959211 6.061917 6.227264 0.091761 H 0.000000 1.287728 13.032797 0.139774 H 0.000000 13.895712 9.431146 0.125378 H 0.000000 11.611034 12.676811 0.113130 H 0.000000 2.018252 9.676827 0.341979 H 0.000000 2.622724 11.037265 0.338758 H 0.000000 13.036272 3.680203 0.139773 H 0.000000 0.428288 7.281854 0.125379 H 0.000000 2.712966 4.036189 0.113129 H 0.000000 12.305748 7.036173 0.341982 H 0.000000 11.701276 5.675735 0.338758 H 0.000000 5.874272 4.676297 0.139774 H 0.000000 7.590288 1.074646 0.125379 H 0.000000 9.874966 4.320311 0.113130 H 0.000000 5.143748 1.320327 0.341978 H 0.000000 4.539276 2.680765 0.338758 H 0.000000 8.449728 12.036703 0.139775 H 0.000000 6.733712 15.638354 0.125377 H 0.000000 4.449034 12.392690 0.113129 H 0.000000 9.180252 15.392673 0.341979 H 0.000000 9.784724 14.032235 0.338761 C 8.533936 2.405000 0.598325 0.104107 C 7.153496 2.429350 0.666849 -0.196330 C 6.426889 1.945199 16.325258 0.103615 C 7.173964 1.458183 15.304094 -0.194460 C 8.514605 1.461048 15.317464 0.109301 C 8.533936 11.919000 16.114675 0.104103 C 7.153496 11.894650 16.046151 -0.196314 C 6.426889 12.378801 0.387742 0.103656 C 7.173964 12.865817 1.408906 -0.194454 C 8.514605 12.862952 1.395536 0.109281 C 2.837064 4.757000 8.954825 0.104099 C 4.217504 4.732650 9.023349 -0.196319 C 4.944111 5.216801 7.968758 0.103639 C 4.197036 5.703817 6.947594 -0.194462 C 2.856395 5.700952 6.960965 0.109288 C 2.837064 9.567000 7.758175 0.104111 C 4.217504 9.591350 7.689651 -0.196333 C 4.944111 9.107199 8.744242 0.103621 C 4.197036 8.620183 9.765406 -0.194458 C 2.856395 8.623048 9.752035 0.109300 C 2.837064 11.919000 16.114675 0.104101 C 4.217504 11.894650 16.046151 -0.196313 C 4.944111 12.378801 0.387742 0.103649 C 4.197036 12.865817 1.408906 -0.194453 C 2.856395 12.862952 1.395536 0.109279 C 2.837064 2.405000 0.598325 0.104112 C 4.217504 2.429350 0.666849 -0.196334 C 4.944111 1.945199 16.325258 0.103642 C 4.197036 1.458183 15.304094 -0.194463 C 2.856395 1.461048 15.317464 0.109301 C 8.533936 9.567000 7.758175 0.104109 C 7.153496 9.591350 7.689651 -0.196335 C 6.426889 9.107199 8.744242 0.103641 C 7.173964 8.620183 9.765406 -0.194462 C 8.514605 8.623048 9.752035 0.109307 C 8.533936 4.757000 8.954825 0.104109 C 7.153496 4.732650 9.023349 -0.196323 C 6.426889 5.216801 7.968758 0.103640 C 7.173964 5.703817 6.947594 -0.194459 C 8.514605 5.700952 6.960965 0.109273 C 0.000000 13.504667 14.608833 0.580717 C 0.000000 13.587746 13.082936 -0.026412 C 0.000000 0.522826 12.502995 -0.252967 C 0.000000 0.623094 11.110802 0.338217 C 0.000000 13.812633 10.357046 -0.244472 C 0.000000 12.552121 10.903561 0.000520 C 0.000000 12.451853 12.279041 -0.197504 C 0.000000 11.336014 10.052870 0.567936 C 0.000000 0.819333 2.104167 0.580730 C 0.000000 0.736254 3.630064 -0.026422 C 0.000000 13.801174 4.210005 -0.252975 C 0.000000 13.700906 5.602198 0.338217 C 0.000000 0.511367 6.355954 -0.244468 C 0.000000 1.771879 5.809439 0.000528 C 0.000000 1.872147 4.433959 -0.197495 C 0.000000 2.987986 6.660131 0.567935 C 0.000000 7.981333 6.252333 0.580731 C 0.000000 7.898254 4.726436 -0.026414 C 0.000000 6.639174 4.146495 -0.252950 C 0.000000 6.538906 2.754302 0.338217 C 0.000000 7.673367 2.000546 -0.244471 C 0.000000 8.933879 2.547061 0.000506 C 0.000000 9.034147 3.922541 -0.197501 C 0.000000 10.149986 1.696370 0.567940 C 0.000000 6.342667 10.460667 0.580725 C 0.000000 6.425746 11.986564 -0.026399 C 0.000000 7.684826 12.566505 -0.252966 C 0.000000 7.785094 13.958698 0.338211 C 0.000000 6.650633 14.712454 -0.244485 C 0.000000 5.390121 14.165939 0.000518 C 0.000000 5.289853 12.790459 -0.197497 C 0.000000 4.174014 15.016630 0.567934 N 9.240075 1.942334 16.305203 -0.220478 N 9.240075 12.381666 0.407797 -0.220458 N 2.130925 5.219666 7.948703 -0.220489 N 2.130925 9.104334 8.764297 -0.220491 N 2.130925 12.381666 0.407797 -0.220477 N 2.130925 1.942334 16.305203 -0.220435 N 9.240075 9.104334 8.764297 -0.220467 N 9.240075 5.219666 7.948703 -0.220492 N 0.000000 1.928010 10.532533 -0.742593 N 0.000000 12.395990 6.180467 -0.742598 N 0.000000 5.233990 2.176033 -0.742591 N 0.000000 9.090010 14.536967 -0.742606 O 0.000000 0.250670 15.228886 -0.578160 O 0.000000 12.357315 15.093510 -0.530052 O 0.000000 10.231633 10.616098 -0.539275 O 0.000000 11.410498 8.811094 -0.550424 O 0.000000 14.073330 1.484114 -0.578194 O 0.000000 1.966685 1.619490 -0.530073 O 0.000000 4.092367 6.096902 -0.539261 O 0.000000 2.913502 7.901906 -0.550440 O 0.000000 6.911330 6.872386 -0.578206 O 0.000000 9.128685 6.737010 -0.530088 O 0.000000 11.254367 2.259598 -0.539254 O 0.000000 10.075502 0.454594 -0.550428 O 0.000000 7.412670 9.840614 -0.578167 O 0.000000 5.195315 9.975990 -0.530067 O 0.000000 3.069633 14.453402 -0.539259 O 0.000000 4.248498 16.258406 -0.550411 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 0.000000 1.971555 16.279298 0.850292 108.510963 0.19744124E+04 0.63062080E+05 18.412275 14.393785 0.947458 2.147190 0.995347 47.670887 126.306126 0.487340 0.393499 -1.159822 0.000172 -0.029306 -0.005126 0.029751 -0.000399 0.000060 0.027654 -0.479293 0.418068 -0.309325 0.123055 0.186270 24.132132 28.643536 -0.000004 -0.000004 24.183599 -4.899385 19.569260 2.855477 2 Co 0.000000 12.352445 0.433702 0.850206 108.514536 0.19744871E+04 0.63065225E+05 18.412792 14.394143 0.947465 2.147171 0.995348 47.672964 126.313455 0.487329 0.393503 -1.159816 -0.000054 0.029309 0.005124 0.029753 -0.000153 -0.000046 0.027652 -0.479239 0.418058 -0.309296 0.123047 0.186248 24.132862 28.644589 -0.000019 0.000008 24.184226 -4.899482 19.569771 2.855562 3 Co 0.000000 5.190445 7.922798 0.850551 108.506397 0.19743070E+04 0.63057003E+05 18.410890 14.392729 0.947854 2.147361 0.995345 47.666110 126.286078 0.487399 0.393462 -1.159865 -0.000010 0.029310 -0.005126 0.029755 -0.000297 0.000600 -0.027645 -0.479238 0.418038 -0.309293 0.123050 0.186243 24.130323 28.641600 0.000018 -0.000004 24.181585 4.898876 19.567784 2.855749 4 Co 0.000000 9.133555 8.790202 0.850396 108.508916 0.19743650E+04 0.63059856E+05 18.411712 14.393356 0.947588 2.147250 0.995346 47.668980 126.298179 0.487363 0.393485 -1.159839 -0.000111 -0.029315 0.005125 0.029760 0.000106 0.000378 -0.027641 -0.479288 0.418078 -0.309324 0.123068 0.186256 24.131390 28.642765 0.000000 -0.000009 24.182746 4.899168 19.568658 2.855513 5 H 9.001284 2.744478 1.327012 0.090783 1.221712 0.88084434E+01 0.88120364E+02 1.852360 1.706163 -0.996134 2.399304 0.997842 3.559102 9.888362 0.494033 1.239290 -0.718377 0.022045 0.018044 0.036841 0.046570 0.001783 -0.001038 0.011339 0.012440 0.038200 -0.017166 0.000090 0.017076 1.937629 2.097215 0.248227 0.557359 1.617558 0.326468 2.098115 0.000005 6 H 6.723672 2.768829 1.418934 0.125426 1.037276 0.74470640E+01 0.70366540E+02 1.566616 1.500563 -0.860644 2.475263 0.999305 3.117911 8.013037 0.571703 1.133847 -0.745718 -0.015345 0.014090 0.027940 0.034852 -0.000115 -0.000299 0.011688 0.015696 0.025850 -0.017406 0.003530 0.013876 1.570876 1.711837 -0.114386 -0.247394 1.337812 0.235309 1.662979 0.000253 7 H 6.737318 1.105813 14.562037 0.118802 1.075965 0.79543477E+01 0.76524022E+02 1.616911 1.559979 -0.873829 2.465266 0.999131 3.198060 8.334373 0.554943 1.147267 -0.742404 -0.014058 -0.011524 -0.027156 0.032678 0.000035 0.000117 0.012106 0.015695 0.028022 -0.017898 0.003176 0.014722 1.614448 1.800185 0.120159 0.251277 1.348661 0.166359 1.694498 0.000310 8 H 8.959211 1.100083 14.583764 0.091763 1.171307 0.84016146E+01 0.83320054E+02 1.822373 1.681701 -0.993877 2.402563 0.997375 3.563829 9.958525 0.489275 1.262310 -0.712871 0.021578 -0.017831 -0.037081 0.046460 0.000157 -0.000717 0.011459 0.012031 0.029812 -0.016050 0.001033 0.015017 1.906481 2.082521 -0.267682 -0.579656 1.566253 0.293425 2.070668 -0.000038 9 H 9.001284 11.579522 15.385988 0.090783 1.221692 0.88082630E+01 0.88118024E+02 1.852334 1.706141 -0.996106 2.399316 0.997842 3.559062 9.888190 0.494039 1.239284 -0.718379 0.022043 -0.018045 -0.036843 0.046572 -0.001783 0.001039 0.011340 0.012438 0.038202 -0.017166 0.000089 0.017077 1.937602 2.097185 -0.248223 -0.557349 1.617537 0.326462 2.098084 0.000005 10 H 6.723672 11.555171 15.294066 0.125426 1.037292 0.74472086E+01 0.70368287E+02 1.566635 1.500580 -0.860657 2.475257 0.999305 3.117933 8.013130 0.571698 1.133852 -0.745717 -0.015346 -0.014089 -0.027939 0.034851 0.000115 0.000299 0.011688 0.015697 0.025849 -0.017406 0.003530 0.013876 1.570896 1.711860 0.114389 0.247399 1.337827 0.235314 1.663000 0.000254 11 H 6.737318 13.218187 2.150963 0.118802 1.075980 0.79544884E+01 0.76525750E+02 1.616928 1.559995 -0.873840 2.465260 0.999131 3.198083 8.334466 0.554939 1.147270 -0.742403 -0.014059 0.011524 0.027154 0.032677 -0.000035 -0.000117 0.012106 0.015696 0.028019 -0.017899 0.003177 0.014722 1.614466 1.800207 -0.120160 -0.251281 1.348674 0.166362 1.694518 0.000310 12 H 8.959211 13.223917 2.129236 0.091763 1.171274 0.84013222E+01 0.83316354E+02 1.822335 1.681669 -0.993804 2.402597 0.997376 3.563766 9.958272 0.489282 1.262306 -0.712872 0.021575 0.017833 0.037083 0.046461 -0.000158 0.000716 0.011460 0.012029 0.029811 -0.016050 0.001032 0.015018 1.906440 2.082475 0.267674 0.579637 1.566223 0.293416 2.070622 -0.000038 13 H 2.369716 4.417522 9.683512 0.090782 1.221694 0.88082825E+01 0.88118369E+02 1.852345 1.706150 -0.996067 2.399334 0.997843 3.559073 9.888266 0.494034 1.239294 -0.718377 -0.022043 -0.018043 0.036843 0.046571 0.001784 0.001039 -0.011339 0.012441 0.038203 -0.017167 0.000090 0.017076 1.937614 2.097199 0.248225 -0.557353 1.617546 -0.326464 2.098097 0.000006 14 H 4.647328 4.393171 9.775434 0.125425 1.037293 0.74472152E+01 0.70368330E+02 1.566632 1.500578 -0.860665 2.475251 0.999305 3.117939 8.013131 0.571700 1.133846 -0.745718 0.015346 -0.014089 0.027939 0.034851 -0.000115 0.000299 -0.011688 0.015697 0.025849 -0.017406 0.003530 0.013876 1.570892 1.711857 -0.114388 0.247398 1.337824 -0.235313 1.662996 0.000253 15 H 4.633682 6.056187 6.205537 0.118802 1.075980 0.79544880E+01 0.76525717E+02 1.616925 1.559992 -0.873850 2.465254 0.999131 3.198087 8.334465 0.554941 1.147266 -0.742404 0.014059 0.011524 -0.027154 0.032677 0.000035 -0.000117 -0.012106 0.015696 0.028019 -0.017899 0.003177 0.014722 1.614463 1.800204 0.120160 -0.251280 1.348671 -0.166361 1.694514 0.000310 16 H 2.411789 6.061917 6.227264 0.091766 1.171291 0.84014787E+01 0.83318388E+02 1.822359 1.681690 -0.993882 2.402563 0.997375 3.563802 9.958438 0.489276 1.262314 -0.712870 -0.021578 0.017832 -0.037082 0.046461 0.000157 0.000718 -0.011459 0.012029 0.029811 -0.016049 0.001032 0.015017 1.906466 2.082505 -0.267679 0.579648 1.566242 -0.293421 2.070650 -0.000039 17 H 2.369716 9.906478 7.029488 0.090783 1.221726 0.88085676E+01 0.88121862E+02 1.852368 1.706169 -0.996192 2.399274 0.997842 3.559123 9.888414 0.494035 1.239282 -0.718379 -0.022045 0.018044 -0.036841 0.046570 -0.001784 -0.001038 -0.011340 0.012436 0.038199 -0.017165 0.000089 0.017076 1.937638 2.097226 -0.248229 0.557363 1.617565 -0.326471 2.098125 0.000004 18 H 4.647328 9.930829 6.937566 0.125427 1.037274 0.74470431E+01 0.70366273E+02 1.566611 1.500559 -0.860651 2.475259 0.999305 3.117908 8.013018 0.571705 1.133845 -0.745719 0.015346 0.014089 -0.027940 0.034852 0.000115 -0.000299 -0.011688 0.015696 0.025850 -0.017405 0.003530 0.013876 1.570871 1.711832 0.114386 -0.247393 1.337809 -0.235308 1.662973 0.000254 19 H 4.633682 8.267813 10.507463 0.118802 1.075969 0.79543858E+01 0.76524473E+02 1.616914 1.559982 -0.873839 2.465260 0.999131 3.198067 8.334393 0.554943 1.147265 -0.742404 0.014058 -0.011524 0.027155 0.032678 -0.000035 0.000117 -0.012106 0.015695 0.028021 -0.017898 0.003176 0.014722 1.614451 1.800189 -0.120159 0.251278 1.348663 -0.166359 1.694501 0.000311 20 H 2.411789 8.262083 10.485736 0.091762 1.171312 0.84016589E+01 0.83320598E+02 1.822378 1.681705 -0.993867 2.402566 0.997375 3.563836 9.958549 0.489275 1.262310 -0.712871 -0.021577 -0.017832 0.037081 0.046460 -0.000158 -0.000717 -0.011460 0.012030 0.029811 -0.016050 0.001033 0.015018 1.906486 2.082527 0.267684 -0.579659 1.566257 -0.293427 2.070674 -0.000038 21 H 2.369716 11.579522 15.385988 0.090783 1.221697 0.88083128E+01 0.88118727E+02 1.852346 1.706151 -0.996101 2.399319 0.997842 3.559078 9.888275 0.494035 1.239291 -0.718377 -0.022043 -0.018045 -0.036843 0.046571 0.001783 -0.001039 0.011340 0.012438 0.038203 -0.017166 0.000089 0.017077 1.937614 2.097199 0.248225 0.557353 1.617547 0.326464 2.098097 0.000005 22 H 4.647328 11.555171 15.294066 0.125425 1.037297 0.74472553E+01 0.70368851E+02 1.566642 1.500586 -0.860659 2.475255 0.999305 3.117942 8.013164 0.571696 1.133853 -0.745717 0.015346 -0.014089 -0.027939 0.034851 -0.000115 -0.000299 0.011688 0.015697 0.025850 -0.017406 0.003530 0.013876 1.570902 1.711867 -0.114390 -0.247401 1.337832 0.235316 1.663007 0.000254 23 H 4.633682 13.218187 2.150963 0.118801 1.075983 0.79545201E+01 0.76526139E+02 1.616933 1.559999 -0.873841 2.465259 0.999131 3.198089 8.334489 0.554938 1.147271 -0.742403 0.014059 0.011523 0.027154 0.032677 0.000035 0.000117 0.012106 0.015696 0.028019 -0.017899 0.003177 0.014722 1.614471 1.800213 0.120161 0.251282 1.348677 0.166363 1.694522 0.000310 24 H 2.411789 13.223917 2.129236 0.091763 1.171287 0.84014416E+01 0.83317864E+02 1.822349 1.681682 -0.993841 2.402580 0.997375 3.563795 9.958384 0.489279 1.262307 -0.712871 -0.021576 0.017831 0.037083 0.046461 0.000158 -0.000716 0.011460 0.012031 0.029811 -0.016051 0.001033 0.015018 1.906455 2.082493 -0.267677 -0.579643 1.566234 0.293418 2.070638 -0.000038 25 H 2.369716 2.744478 1.327012 0.090783 1.221691 0.88082342E+01 0.88117599E+02 1.852328 1.706134 -0.996111 2.399313 0.997843 3.559049 9.888122 0.494042 1.239277 -0.718381 -0.022044 0.018046 0.036842 0.046572 -0.001784 0.001039 0.011340 0.012441 0.038201 -0.017167 0.000091 0.017076 1.937595 2.097176 -0.248223 -0.557348 1.617531 0.326462 2.098079 0.000005 26 H 4.647328 2.768829 1.418934 0.125430 1.037257 0.74468921E+01 0.70364531E+02 1.566599 1.500548 -0.860631 2.475272 0.999306 3.117876 8.012933 0.571704 1.133851 -0.745717 0.015346 0.014090 0.027940 0.034852 0.000115 0.000300 0.011688 0.015695 0.025850 -0.017405 0.003529 0.013876 1.570859 1.711817 0.114384 0.247388 1.337799 0.235305 1.662960 0.000253 27 H 4.633682 1.105813 14.562037 0.118807 1.075947 0.79541861E+01 0.76522085E+02 1.616894 1.559964 -0.873817 2.465275 0.999131 3.198027 8.334268 0.554945 1.147268 -0.742403 0.014059 -0.011524 -0.027155 0.032678 -0.000035 -0.000117 0.012106 0.015694 0.028021 -0.017898 0.003176 0.014722 1.614431 1.800164 -0.120156 -0.251271 1.348649 0.166356 1.694480 0.000310 28 H 2.411789 1.100083 14.583764 0.091762 1.171287 0.84014121E+01 0.83317366E+02 1.822338 1.681670 -0.993830 2.402583 0.997376 3.563771 9.958253 0.489285 1.262294 -0.712874 -0.021575 -0.017832 -0.037083 0.046461 -0.000159 0.000716 0.011459 0.012030 0.029811 -0.016050 0.001033 0.015017 1.906443 2.082477 0.267676 0.579642 1.566224 0.293419 2.070628 -0.000037 29 H 9.001284 9.906478 7.029488 0.090783 1.221683 0.88081680E+01 0.88116808E+02 1.852324 1.706131 -0.996069 2.399333 0.997843 3.559039 9.888101 0.494041 1.239282 -0.718380 0.022044 0.018045 -0.036842 0.046572 0.001784 0.001038 -0.011339 0.012443 0.038201 -0.017167 0.000092 0.017076 1.937591 2.097171 0.248222 -0.557346 1.617528 -0.326460 2.098073 0.000006 30 H 6.723672 9.930829 6.937566 0.125430 1.037259 0.74469062E+01 0.70364658E+02 1.566596 1.500546 -0.860642 2.475266 0.999305 3.117881 8.012931 0.571707 1.133846 -0.745719 -0.015346 0.014089 -0.027940 0.034852 -0.000115 0.000300 -0.011687 0.015695 0.025850 -0.017405 0.003529 0.013876 1.570856 1.711814 -0.114384 0.247388 1.337798 -0.235304 1.662957 0.000253 31 H 6.737318 8.267813 10.507463 0.118805 1.075955 0.79542526E+01 0.76522859E+02 1.616899 1.559968 -0.873830 2.465267 0.999131 3.198041 8.334303 0.554946 1.147264 -0.742404 -0.014059 -0.011524 0.027154 0.032678 0.000035 -0.000117 -0.012106 0.015694 0.028021 -0.017898 0.003176 0.014722 1.614436 1.800171 0.120157 -0.251273 1.348652 -0.166357 1.694485 0.000310 32 H 8.959211 8.262083 10.485736 0.091764 1.171294 0.84014836E+01 0.83318305E+02 1.822350 1.681680 -0.993868 2.402567 0.997375 3.563786 9.958329 0.489282 1.262299 -0.712873 0.021577 -0.017832 0.037083 0.046462 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1.008617 0.69711223E+01 0.66400544E+02 1.686673 1.560235 -0.978640 2.419744 0.997864 3.455669 9.661062 0.491053 1.309509 -0.701904 0.000000 0.004613 -0.031188 0.031527 -0.000000 -0.000000 -0.003903 -0.015272 0.023266 -0.011514 0.001372 0.010142 1.762676 1.238837 -0.000000 -0.000000 1.592390 -0.072972 2.456800 0.000193 39 H 0.000000 11.611034 12.676811 0.113130 1.080570 0.77654984E+01 0.76129905E+02 1.764878 1.645266 -1.312406 2.252207 0.994322 3.728848 10.639967 0.477954 1.307177 -0.700924 0.000000 -0.034026 0.014513 0.036992 -0.000001 -0.000000 -0.007677 -0.023571 -0.004759 -0.010992 -0.004949 0.015941 1.834684 1.329183 -0.000000 0.000000 2.326887 -0.235354 1.847982 0.000455 40 H 0.000000 2.018252 9.676827 0.341979 0.542990 0.31457063E+01 0.25104995E+02 1.215974 1.122847 -1.375321 2.343225 0.998567 2.639633 7.259057 0.510635 1.502982 -0.663357 -0.000000 -0.001057 -0.017131 0.017164 -0.000000 -0.000000 0.005356 -0.046174 0.001085 -0.023268 -0.000846 0.024114 1.284562 0.951046 -0.000000 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0.76129369E+02 1.764873 1.645261 -1.312397 2.252211 0.994322 3.728835 10.639915 0.477955 1.307176 -0.700924 0.000000 0.034025 0.014516 0.036992 -0.000000 -0.000001 0.007678 -0.023569 -0.004756 -0.010992 -0.004949 0.015941 1.834678 1.329179 0.000000 0.000000 2.326878 0.235354 1.847976 0.000455 50 H 0.000000 5.143748 1.320327 0.341978 0.542998 0.31457593E+01 0.25105508E+02 1.215982 1.122853 -1.375334 2.343217 0.998567 2.639649 7.259099 0.510636 1.502974 -0.663358 -0.000000 0.001057 -0.017131 0.017163 -0.000000 0.000001 -0.005357 -0.046175 0.001084 -0.023268 -0.000847 0.024115 1.284571 0.951050 0.000000 0.000000 1.178072 0.199329 1.724590 0.000108 51 H 0.000000 4.539276 2.680765 0.338758 0.520894 0.30970273E+01 0.24565478E+02 1.180711 1.114778 -1.214070 2.434371 0.999833 2.515824 6.847349 0.513172 1.504746 -0.664643 -0.000000 -0.017508 0.016293 0.023916 0.000000 -0.000000 0.000635 -0.036763 0.056087 -0.027729 0.008992 0.018737 1.225719 0.944035 0.000000 0.000000 1.515112 -0.181764 1.218011 0.000058 52 H 0.000000 8.449728 12.036703 0.139775 0.979651 0.66969896E+01 0.63888604E+02 1.716625 1.574991 -1.355830 2.246129 0.994247 3.701892 10.756878 0.462226 1.389017 -0.683672 0.000000 0.028803 -0.018491 0.034227 -0.000000 0.000000 0.003493 -0.011114 0.005812 -0.006526 -0.000473 0.006999 1.815080 1.338678 0.000000 -0.000000 2.139210 -0.427470 1.967353 -0.000192 53 H 0.000000 6.733712 15.638354 0.125377 1.008620 0.69711550E+01 0.66400933E+02 1.686677 1.560238 -0.978644 2.419741 0.997864 3.455680 9.661099 0.491053 1.309508 -0.701904 -0.000000 0.004612 0.031188 0.031527 0.000001 -0.000000 0.003904 -0.015271 0.023267 -0.011513 0.001371 0.010142 1.762680 1.238840 0.000000 0.000000 1.592395 0.072972 2.456806 0.000193 54 H 0.000000 4.449034 12.392690 0.113129 1.080583 0.77656080E+01 0.76131262E+02 1.764892 1.645278 -1.312430 2.252194 0.994321 3.728876 10.640073 0.477952 1.307177 -0.700924 0.000000 -0.034025 -0.014514 0.036992 0.000000 -0.000000 0.007677 -0.023569 -0.004760 -0.010991 -0.004950 0.015941 1.834699 1.329191 0.000000 0.000000 2.326907 0.235356 1.847998 0.000456 55 H 0.000000 9.180252 15.392673 0.341979 0.542984 0.31456601E+01 0.25104501E+02 1.215959 1.122834 -1.375283 2.343243 0.998567 2.639602 7.258923 0.510641 1.502971 -0.663359 0.000000 -0.001058 0.017131 0.017164 -0.000000 0.000000 -0.005357 -0.046173 0.001087 -0.023268 -0.000846 0.024114 1.284546 0.951036 0.000000 0.000000 1.178051 0.199322 1.724550 0.000108 56 H 0.000000 9.784724 14.032235 0.338761 0.520888 0.30969804E+01 0.24565003E+02 1.180699 1.114768 -1.214077 2.434369 0.999833 2.515801 6.847262 0.513175 1.504742 -0.664644 0.000000 0.017507 -0.016294 0.023916 0.000000 0.000000 0.000635 -0.036761 0.056089 -0.027729 0.008991 0.018738 1.225707 0.944028 0.000000 -0.000000 1.515097 -0.181761 1.217998 0.000058 57 C 8.533936 2.405000 0.598325 0.104107 26.059150 0.31798516E+03 0.69452447E+04 7.775921 6.027293 0.151374 2.067698 0.999799 25.778033 72.505198 0.654570 0.428419 -1.051846 0.002754 -0.014643 -0.050854 0.052992 0.006787 0.017402 -0.014446 -0.076011 0.049536 -0.052065 0.012863 0.039202 9.089437 14.565858 0.204993 0.290773 5.075277 1.600913 7.627177 -0.009045 58 C 7.153496 2.429350 0.666849 -0.196330 32.709218 0.42389922E+03 0.98831306E+04 8.856925 6.839181 0.243186 2.048223 0.999824 29.345977 83.462723 0.634888 0.413787 -1.068041 0.006118 0.006224 -0.004507 0.009823 -0.007479 -0.019004 0.011934 -0.006959 0.057485 -0.022122 -0.010847 0.032969 10.439287 18.078154 0.637983 1.074181 5.520228 1.603609 7.719478 -0.000550 59 C 6.426889 1.945199 16.325258 0.103615 35.875137 0.38359510E+03 0.87057982E+04 9.631946 6.585553 -0.052214 2.002424 0.999449 25.860692 72.104563 0.636543 0.423977 -1.063642 0.005692 0.003697 -0.005512 0.008744 0.001024 -0.001091 0.000804 0.007222 -0.009904 -0.003901 -0.001612 0.005512 13.062383 25.732633 0.016583 -0.155306 5.717187 1.307900 7.737331 -0.015958 60 C 7.173964 1.458183 15.304094 -0.194460 32.491277 0.41113844E+03 0.95436874E+04 8.885174 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0.029780 0.038119 13.408237 8.381889 -0.000044 -0.000021 18.734667 5.950897 13.108155 0.044648 142 O 0.000000 12.357315 15.093510 -0.530052 41.829764 0.59848605E+03 0.14803206E+05 9.723212 7.677135 0.013038 2.067770 0.993755 27.568642 73.913161 0.670546 0.369297 -1.129058 -0.000002 0.011018 -0.006291 0.012688 -0.000010 -0.000002 -0.038804 -0.006453 -0.089193 -0.051399 0.011639 0.039760 11.667540 7.412180 -0.000013 0.000014 13.977342 -4.692420 13.613098 0.043285 143 O 0.000000 10.231633 10.616098 -0.539275 38.230300 0.54423387E+03 0.13125408E+05 9.118963 7.248197 0.281494 2.141388 0.997263 27.454871 72.325445 0.701574 0.361998 -1.136426 -0.000001 0.022344 -0.001723 0.022410 0.000013 0.000011 -0.024633 -0.034981 -0.120094 -0.047195 0.002525 0.044670 11.028302 5.941448 -0.000010 -0.000007 18.135621 0.235821 9.007836 0.048906 144 O 0.000000 11.410498 8.811094 -0.550424 37.465778 0.53793907E+03 0.12924365E+05 8.954236 7.199217 0.419017 2.189186 0.997287 27.421204 71.889479 0.705604 0.361301 -1.137989 -0.000006 0.005116 0.018130 0.018838 0.000009 0.000009 0.006979 0.047336 0.169474 -0.052361 -0.004578 0.056939 10.605547 5.618877 -0.000009 -0.000003 9.941968 1.021405 16.255798 0.042435 145 O 0.000000 14.073330 1.484114 -0.578194 50.625167 0.71645862E+03 0.18623567E+05 11.082647 8.507004 -0.337439 1.918899 0.995532 29.685686 82.849156 0.622072 0.378786 -1.116673 0.000003 0.012832 0.037547 0.039680 0.000019 -0.000019 0.026073 0.015891 -0.181063 -0.067897 0.029774 0.038123 13.408417 8.382005 -0.000030 -0.000007 18.734908 5.950982 13.108337 0.044644 146 O 0.000000 1.966685 1.619490 -0.530073 41.829647 0.59848386E+03 0.14803153E+05 9.723261 7.677174 0.012925 2.067739 0.993755 27.568457 73.912892 0.670537 0.369302 -1.129053 -0.000003 -0.011005 0.006280 0.012671 -0.000022 -0.000013 -0.038803 -0.006459 -0.089225 -0.051404 0.011641 0.039763 11.667601 7.412209 -0.000015 0.000028 13.977424 -4.692437 13.613170 0.043287 147 O 0.000000 4.092367 6.096902 -0.539261 38.230375 0.54423564E+03 0.13125447E+05 9.118924 7.248169 0.281609 2.141418 0.997264 27.455037 72.325622 0.701581 0.361994 -1.136430 -0.000017 -0.022347 0.001721 0.022414 0.000008 0.000032 -0.024636 -0.034972 -0.120115 -0.047203 0.002533 0.044670 11.028245 5.941431 0.000001 -0.000000 18.135502 0.235783 9.007800 0.048916 148 O 0.000000 2.913502 7.901906 -0.550440 37.466639 0.53795321E+03 0.12924794E+05 8.954378 7.199317 0.419013 2.189178 0.997288 27.421539 71.890672 0.705598 0.361301 -1.137989 0.000009 -0.005122 -0.018129 0.018838 -0.000023 0.000002 0.006978 0.047352 0.169481 -0.052370 -0.004571 0.056941 10.605732 5.618962 -0.000001 -0.000002 9.942136 1.021432 16.256099 0.042437 149 O 0.000000 6.911330 6.872386 -0.578206 50.627004 0.71648981E+03 0.18624572E+05 11.082892 8.507182 -0.337372 1.918908 0.995532 29.686268 82.851089 0.622067 0.378785 -1.116674 0.000010 0.012835 -0.037552 0.039685 0.000037 0.000039 -0.026071 0.015899 -0.181079 -0.067901 0.029771 0.038129 13.408734 8.382203 0.000014 -0.000003 18.735349 -5.951123 13.108650 0.044644 150 O 0.000000 9.128685 6.737010 -0.530088 41.830469 0.59849774E+03 0.14803578E+05 9.723368 7.677248 0.012978 2.067749 0.993755 27.568793 73.913938 0.670536 0.369301 -1.129054 -0.000013 -0.011013 -0.006284 0.012679 -0.000040 -0.000003 0.038800 -0.006459 -0.089219 -0.051401 0.011640 0.039760 11.667741 7.412290 0.000010 0.000018 13.977593 4.692496 13.613339 0.043290 151 O 0.000000 11.254367 2.259598 -0.539254 38.229192 0.54421555E+03 0.13124848E+05 9.118766 7.248056 0.281509 2.141399 0.997263 27.454493 72.323993 0.701583 0.361996 -1.136428 -0.000006 -0.022344 -0.001722 0.022411 -0.000003 -0.000007 0.024631 -0.034975 -0.120109 -0.047199 0.002531 0.044668 11.028040 5.941334 0.000005 -0.000003 18.135146 -0.235784 9.007640 0.048916 152 O 0.000000 10.075502 0.454594 -0.550428 37.465300 0.53793060E+03 0.12924117E+05 8.954188 7.199184 0.418939 2.189169 0.997287 27.420916 71.888708 0.705602 0.361303 -1.137987 0.000001 -0.005121 0.018126 0.018836 -0.000012 0.000003 -0.006982 0.047335 0.169466 -0.052360 -0.004577 0.056937 10.605493 5.618852 0.000004 -0.000000 9.941924 -1.021403 16.255702 0.042441 153 O 0.000000 7.412670 9.840614 -0.578167 50.625970 0.71647175E+03 0.18623964E+05 11.082671 8.507016 -0.337278 1.918941 0.995532 29.686004 82.849739 0.622080 0.378780 -1.116679 0.000010 -0.012825 0.037554 0.039683 0.000021 0.000029 -0.026080 0.015885 -0.181068 -0.067902 0.029781 0.038121 13.408451 8.382023 0.000029 -0.000016 18.734975 -5.951023 13.108355 0.044650 154 O 0.000000 5.195315 9.975990 -0.530067 41.831430 0.59851396E+03 0.14804067E+05 9.723460 7.677311 0.013104 2.067777 0.993756 27.569238 73.915139 0.670539 0.369297 -1.129058 0.000013 0.011020 0.006294 0.012691 -0.000060 -0.000003 0.038803 -0.006445 -0.089217 -0.051404 0.011647 0.039757 11.667862 7.412371 0.000009 0.000006 13.977713 4.692558 13.613503 0.043287 155 O 0.000000 3.069633 14.453402 -0.539259 38.229808 0.54422543E+03 0.13125151E+05 9.118876 7.248131 0.281505 2.141394 0.997263 27.454701 72.324816 0.701578 0.361997 -1.136427 0.000016 0.022345 0.001729 0.022412 -0.000013 -0.000012 0.024630 -0.034983 -0.120094 -0.047193 0.002524 0.044669 11.028186 5.941392 0.000015 -0.000010 18.135414 -0.235801 9.007752 0.048912 156 O 0.000000 4.248498 16.258406 -0.550411 37.465706 0.53793710E+03 0.12924305E+05 8.954218 7.199197 0.419021 2.189187 0.997287 27.421171 71.889347 0.705606 0.361300 -1.137990 0.000001 0.005106 -0.018131 0.018836 -0.000031 0.000012 -0.006983 0.047330 0.169475 -0.052359 -0.004581 0.056940 10.605537 5.618863 0.000012 -0.000002 9.941937 -1.021407 16.255810 0.042439 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.999670 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= 181722 The rms potential error without charges in kcal/mol is= 5.06350 The rms potential error with partial charges in kcal/mol is= 0.41882 The RRMSE value at monopole order= 0.08271 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.41844 The RRMSE value at monopole order with cloud penetration is= 0.08264 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44286 The RRMSE value at dipole order= 0.08746 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42595 The RRMSE value at dipole order with cloud penetration= 0.08412 ****************************************************** 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.