168 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.626800 0.000000 0.000000 }, { 0.000000 15.654000 0.000000 }, { 0.000000 0.000000 15.946700 }] Zn 1.650657 0.000000 9.245259 0.834545 Zn 1.662284 0.000000 12.149950 0.831672 Zn 7.464057 0.000000 6.701441 0.834545 Zn 7.475684 0.000000 3.796750 0.831672 H 3.570590 11.724846 9.070483 0.120771 H 6.779587 11.299057 12.441615 0.117820 H 5.287869 13.049174 12.393775 0.103353 H 9.957192 10.010733 12.645733 0.120420 H 11.433795 11.754589 12.465535 0.115342 H 4.947203 9.882370 9.078456 0.112175 H 9.680474 12.853499 8.997128 0.105764 H 8.248052 11.034505 9.134270 0.129136 H 3.570590 3.929154 9.070483 0.120771 H 6.779587 4.354943 12.441615 0.117820 H 5.287869 2.604826 12.393775 0.103353 H 9.957192 5.643267 12.645733 0.120421 H 11.433795 3.899411 12.465535 0.115342 H 4.947203 5.771630 9.078456 0.112175 H 9.680474 2.800501 8.997128 0.105764 H 8.248052 4.619495 9.134270 0.129136 H 3.720576 0.000000 4.787199 0.148892 H 11.327991 0.000000 6.946383 0.106699 H 3.603145 0.000000 7.045252 0.101943 H 11.369848 0.000000 4.619759 0.121060 H 10.787345 0.000000 0.448102 0.139382 H 11.186144 0.000000 14.157480 0.091892 H 3.349681 0.000000 14.629503 0.081910 H 3.170628 0.000000 0.975938 0.137609 H 9.787440 7.827000 10.733724 0.113687 H 5.221596 7.827000 11.141959 0.127231 H 9.383990 3.929154 6.876217 0.120771 H 0.966187 4.354943 3.505085 0.117820 H 11.101269 2.604826 3.552925 0.103353 H 4.143792 5.643267 3.300967 0.120421 H 5.620395 3.899411 3.481165 0.115342 H 10.760603 5.771630 6.868244 0.112175 H 3.867074 2.800501 6.949572 0.105764 H 2.434652 4.619495 6.812430 0.129136 H 9.383990 11.724846 6.876217 0.120771 H 0.966187 11.299057 3.505085 0.117820 H 11.101269 13.049174 3.552925 0.103353 H 4.143792 10.010733 3.300967 0.120421 H 5.620395 11.754589 3.481165 0.115342 H 10.760603 9.882370 6.868244 0.112175 H 3.867074 12.853499 6.949572 0.105764 H 2.434652 11.034505 6.812430 0.129136 H 9.533976 0.000000 11.159501 0.148892 H 5.514591 0.000000 9.000317 0.106699 H 9.416545 0.000000 8.901448 0.101944 H 5.556448 0.000000 11.326941 0.121060 H 4.973945 0.000000 15.498598 0.139382 H 5.372744 0.000000 1.789220 0.091892 H 9.163081 0.000000 1.317197 0.081910 H 8.984028 0.000000 14.970762 0.137609 H 3.974040 7.827000 5.212976 0.113687 H 11.034996 7.827000 4.804741 0.127231 C 10.654800 12.601470 10.730534 -0.028175 C 11.526810 13.753604 10.778375 0.573117 C 4.339122 12.551377 10.754454 -0.008299 C 3.405490 13.794305 10.641233 0.597022 C 5.991290 10.267459 10.797511 0.070154 C 9.017746 10.364513 10.880433 0.099826 C 8.236425 9.071493 10.848540 0.024810 C 6.858649 9.046447 10.925084 0.024610 C 4.200763 11.612137 9.743434 -0.104411 C 6.121510 11.336627 11.786206 -0.150975 C 5.244849 12.402664 11.727203 -0.118088 C 9.928125 10.580539 11.910590 -0.159755 C 10.772230 11.640314 11.821289 -0.110006 C 5.022778 10.505399 9.764164 -0.146790 C 9.731632 12.296217 9.738650 -0.090236 C 8.879387 11.197306 9.796058 -0.159294 C 10.654800 3.052530 10.730534 -0.028175 C 11.526810 1.900396 10.778375 0.573117 C 4.339122 3.102623 10.754454 -0.008299 C 3.405490 1.859695 10.641233 0.597022 C 5.991290 5.386541 10.797511 0.070154 C 9.017746 5.289487 10.880433 0.099826 C 8.236425 6.582507 10.848540 0.024810 C 6.858649 6.607553 10.925084 0.024610 C 4.200763 4.041863 9.743434 -0.104411 C 6.121510 4.317373 11.786206 -0.150975 C 5.244849 3.251336 11.727203 -0.118088 C 9.928125 5.073461 11.910590 -0.159755 C 10.772230 4.013686 11.821289 -0.110006 C 5.022778 5.148601 9.764164 -0.146790 C 9.731632 3.357783 9.738650 -0.090236 C 8.879387 4.456694 9.796058 -0.159294 C 1.147565 0.000000 0.948829 0.222189 C 2.890422 0.000000 5.206598 -0.160495 C 0.519718 0.000000 6.503064 0.117445 C 2.811360 0.000000 6.557283 0.115093 C 1.725417 0.000000 4.447535 0.201062 C 0.540646 0.000000 5.099755 -0.205947 C 0.029067 0.000000 0.116411 -0.211562 C 0.297646 0.000000 14.721993 0.126243 C 2.493949 0.000000 14.994682 0.104744 C 2.413724 0.000000 0.435345 -0.214942 C 8.860784 7.827000 10.802295 -0.201146 C 6.143601 7.827000 11.019170 -0.201787 C 4.841400 3.052530 5.216166 -0.028175 C 5.713410 1.900396 5.168325 0.573117 C 10.152522 3.102623 5.192246 -0.008299 C 9.218890 1.859695 5.305467 0.597022 C 0.177890 5.386541 5.149189 0.070154 C 3.204346 5.289487 5.066267 0.099826 C 2.423025 6.582507 5.098160 0.024810 C 1.045249 6.607553 5.021616 0.024610 C 10.014163 4.041863 6.203266 -0.104411 C 0.308110 4.317373 4.160494 -0.150975 C 11.058249 3.251336 4.219497 -0.118088 C 4.114725 5.073461 4.036110 -0.159755 C 4.958830 4.013686 4.125411 -0.110006 C 10.836178 5.148601 6.182536 -0.146790 C 3.918232 3.357783 6.208050 -0.090236 C 3.065987 4.456694 6.150642 -0.159294 C 4.841400 12.601470 5.216166 -0.028175 C 5.713410 13.753604 5.168325 0.573117 C 10.152522 12.551377 5.192246 -0.008299 C 9.218890 13.794305 5.305467 0.597022 C 0.177890 10.267459 5.149189 0.070154 C 3.204346 10.364513 5.066267 0.099826 C 2.423025 9.071493 5.098160 0.024810 C 1.045249 9.046447 5.021616 0.024610 C 10.014163 11.612137 6.203266 -0.104411 C 0.308110 11.336627 4.160494 -0.150975 C 11.058249 12.402664 4.219497 -0.118088 C 4.114725 10.580539 4.036110 -0.159755 C 4.958830 11.640314 4.125411 -0.110006 C 10.836178 10.505399 6.182536 -0.146790 C 3.918232 12.296217 6.208050 -0.090236 C 3.065987 11.197306 6.150642 -0.159294 C 6.960965 0.000000 14.997871 0.222189 C 8.703822 0.000000 10.740102 -0.160495 C 6.333118 0.000000 9.443636 0.117444 C 8.624760 0.000000 9.389417 0.115093 C 7.538817 0.000000 11.499165 0.201062 C 6.354046 0.000000 10.846945 -0.205947 C 5.842467 0.000000 15.830289 -0.211562 C 6.111046 0.000000 1.224707 0.126243 C 8.307349 0.000000 0.952018 0.104744 C 8.227124 0.000000 15.511355 -0.214942 C 3.047384 7.827000 5.144405 -0.201146 C 0.330201 7.827000 4.927530 -0.201787 N 1.657982 0.000000 7.223855 -0.190792 N 1.932374 0.000000 3.015521 -0.075557 N 1.480092 0.000000 14.128776 -0.164316 N 0.910378 0.000000 2.372869 -0.120128 N 7.471382 0.000000 8.722845 -0.190792 N 7.745774 0.000000 12.931179 -0.075557 N 7.293492 0.000000 1.817924 -0.164316 N 6.723778 0.000000 13.573831 -0.120128 O 2.897399 14.097992 9.627023 -0.504146 O 0.061622 14.354718 9.593535 -0.588017 O 2.810198 14.054161 11.762286 -0.605231 O 0.019766 14.426726 11.816505 -0.529212 O 2.897399 1.556008 9.627023 -0.504146 O 0.061622 1.299282 9.593535 -0.588017 O 2.810198 1.599839 11.762286 -0.605231 O 0.019766 1.227274 11.816505 -0.529212 O 8.710799 1.556008 6.319677 -0.504146 O 5.875022 1.299282 6.353165 -0.588017 O 8.623598 1.599839 4.184414 -0.605231 O 5.833166 1.227274 4.130195 -0.529212 O 8.710799 14.097992 6.319677 -0.504146 O 5.875022 14.354718 6.353165 -0.588017 O 8.623598 14.054161 4.184414 -0.605231 O 5.833166 14.426726 4.130195 -0.529212 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 Zn 1.650657 0.000000 9.245259 0.834545 100.423283 0.19666301E+04 0.63468223E+05 18.143916 14.934807 0.237826 1.926142 0.996555 47.617431 131.613104 0.446236 0.425312 -1.124652 -0.010015 0.000000 -0.006095 0.011724 0.000000 0.005438 -0.000000 0.038557 -0.308472 -0.102994 0.032134 0.070861 22.640165 24.331718 0.000000 -1.682979 20.977245 -0.000000 22.611533 0.000000 2 Zn 1.662284 0.000000 12.149950 0.831672 106.742781 0.20201002E+04 0.65694552E+05 18.663174 14.941357 0.197748 1.912756 0.996792 47.996417 133.580582 0.454476 0.414418 -1.130903 -0.015978 0.000000 0.013374 0.020836 -0.000000 0.022663 0.000000 -0.001739 -0.277454 -0.096115 0.047112 0.049003 23.991862 23.997200 0.000000 -1.625716 20.632354 -0.000000 27.346032 0.000000 3 Zn 7.464057 0.000000 6.701441 0.834545 100.423287 0.19666302E+04 0.63468226E+05 18.143916 14.934806 0.237826 1.926142 0.996555 47.617432 131.613104 0.446236 0.425312 -1.124652 -0.010015 -0.000000 0.006095 0.011724 -0.000000 -0.005438 0.000000 0.038557 -0.308472 -0.102994 0.032134 0.070861 22.640165 24.331718 0.000000 1.682979 20.977245 -0.000000 22.611533 0.000000 4 Zn 7.475684 0.000000 3.796750 0.831672 106.742781 0.20201002E+04 0.65694551E+05 18.663174 14.941358 0.197748 1.912756 0.996792 47.996417 133.580585 0.454476 0.414418 -1.130903 -0.015978 -0.000000 -0.013374 0.020836 0.000000 -0.022663 -0.000000 -0.001739 -0.277454 -0.096115 0.047112 0.049003 23.991863 23.997201 0.000000 1.625716 20.632355 0.000000 27.346033 0.000001 5 H 3.570590 11.724846 9.070483 0.120771 1.038099 0.73712817E+01 0.71020143E+02 1.703599 1.594869 -1.025807 2.400407 0.997384 3.442541 9.600518 0.491280 1.294012 -0.705766 -0.027899 0.004307 -0.028618 0.040198 -0.007418 0.012451 0.004845 0.010315 0.004289 -0.016554 0.000785 0.015769 1.750349 1.813156 -0.188766 0.489846 1.483359 -0.082247 1.954533 -0.000001 6 H 6.779587 11.299057 12.441615 0.117820 1.196093 0.91617107E+01 0.92040267E+02 1.797791 1.725098 -0.996276 2.408349 0.998133 3.376512 9.229480 0.500521 1.218098 -0.725555 0.027345 0.003410 0.027501 0.038931 -0.005560 0.012547 0.008023 -0.008826 0.007249 -0.018717 0.005640 0.013077 1.806762 2.004521 -0.145911 0.402454 1.578492 0.017700 1.837272 -0.000000 7 H 5.287869 13.049174 12.393775 0.103353 1.244461 0.93408628E+01 0.95207131E+02 1.895445 1.774058 -1.236089 2.285422 0.994197 3.714153 10.552577 0.475602 1.263514 -0.712062 0.000122 0.018832 0.027806 0.033583 -0.005222 0.010003 0.004522 0.003728 0.022386 -0.013892 -0.000000 0.013893 1.960012 1.599359 -0.045969 0.060191 2.216511 0.582711 2.064167 -0.000001 8 H 9.957192 10.010733 12.645733 0.120420 1.150755 0.84089287E+01 0.81824019E+02 1.681808 1.597602 -0.888634 2.460100 0.999084 3.181958 8.271861 0.553016 1.138225 -0.745738 0.002492 -0.017576 0.031869 0.036479 0.009870 0.009605 -0.009143 0.002410 0.025099 -0.020240 0.005649 0.014590 1.688440 1.386398 0.082313 0.042636 1.828462 -0.396676 1.850459 -0.000000 9 H 11.433795 11.754589 12.465535 0.115342 1.165767 0.85649491E+01 0.83975736E+02 1.715392 1.626203 -0.911398 2.450315 0.998626 3.245574 8.552003 0.539537 1.157860 -0.740349 0.030769 0.000243 0.028256 0.041776 0.006762 0.011874 -0.010801 0.010305 0.013493 -0.020269 0.004052 0.016216 1.742474 1.922102 0.220099 0.443999 1.531111 0.097385 1.774209 -0.000002 10 H 4.947203 9.882370 9.078456 0.112175 1.121272 0.84510555E+01 0.83159482E+02 1.708178 1.644636 -0.946020 2.427021 0.998509 3.365856 9.089493 0.518615 1.200218 -0.728635 -0.003121 -0.021122 -0.030224 0.037004 -0.008162 0.007337 0.009786 -0.004243 0.010758 -0.017096 0.005208 0.011888 1.706813 1.430160 -0.045337 0.119157 1.928068 0.367494 1.762212 -0.000001 11 H 9.680474 12.853499 8.997128 0.105764 1.000723 0.73436503E+01 0.71598579E+02 1.730702 1.642953 -1.295724 2.260570 0.993597 3.835643 11.220122 0.455769 1.378381 -0.685870 -0.002326 0.020246 -0.031494 0.037512 0.005496 0.008436 -0.006998 -0.001878 0.013094 -0.014222 0.003393 0.010829 1.777871 1.445889 0.054793 0.013517 1.880733 -0.381961 2.006990 -0.000001 12 H 8.248052 11.034505 9.134270 0.129136 1.029205 0.76305479E+01 0.73756828E+02 1.666503 1.604782 -0.911617 2.457494 0.998881 3.306052 9.073371 0.500670 1.265633 -0.713532 -0.026055 -0.003093 -0.027618 0.038095 0.005879 0.013171 -0.004666 -0.006533 0.012694 -0.017592 0.004127 0.013465 1.677836 1.826009 0.189627 0.287520 1.476671 0.031247 1.730830 -0.000001 13 H 3.570590 3.929154 9.070483 0.120771 1.038099 0.73712817E+01 0.71020143E+02 1.703599 1.594869 -1.025807 2.400407 0.997384 3.442541 9.600518 0.491280 1.294012 -0.705766 -0.027899 -0.004307 -0.028618 0.040198 0.007418 0.012451 -0.004845 0.010315 0.004289 -0.016554 0.000785 0.015769 1.750349 1.813156 0.188766 0.489846 1.483359 0.082247 1.954533 -0.000001 14 H 6.779587 4.354943 12.441615 0.117820 1.196093 0.91617103E+01 0.92040260E+02 1.797791 1.725098 -0.996276 2.408349 0.998133 3.376512 9.229479 0.500521 1.218098 -0.725555 0.027345 -0.003410 0.027501 0.038931 0.005560 0.012547 -0.008023 -0.008826 0.007249 -0.018717 0.005639 0.013077 1.806761 2.004521 0.145911 0.402453 1.578492 -0.017700 1.837271 -0.000000 15 H 5.287869 2.604826 12.393775 0.103353 1.244461 0.93408628E+01 0.95207131E+02 1.895445 1.774058 -1.236089 2.285422 0.994197 3.714153 10.552577 0.475602 1.263514 -0.712062 0.000122 -0.018832 0.027806 0.033583 0.005222 0.010003 -0.004522 0.003728 0.022386 -0.013892 -0.000000 0.013893 1.960012 1.599359 0.045969 0.060191 2.216511 -0.582711 2.064167 -0.000001 16 H 9.957192 5.643267 12.645733 0.120421 1.150755 0.84089281E+01 0.81824012E+02 1.681807 1.597602 -0.888634 2.460100 0.999084 3.181958 8.271861 0.553016 1.138224 -0.745738 0.002492 0.017576 0.031869 0.036479 -0.009870 0.009605 0.009143 0.002410 0.025099 -0.020240 0.005649 0.014590 1.688440 1.386398 -0.082313 0.042636 1.828462 0.396676 1.850459 -0.000000 17 H 11.433795 3.899411 12.465535 0.115342 1.165767 0.85649491E+01 0.83975736E+02 1.715392 1.626203 -0.911398 2.450315 0.998626 3.245574 8.552003 0.539537 1.157860 -0.740349 0.030769 -0.000243 0.028256 0.041776 -0.006762 0.011874 0.010801 0.010305 0.013493 -0.020269 0.004052 0.016216 1.742474 1.922102 -0.220099 0.443999 1.531111 -0.097385 1.774209 -0.000002 18 H 4.947203 5.771630 9.078456 0.112175 1.121271 0.84510531E+01 0.83159458E+02 1.708178 1.644637 -0.946020 2.427021 0.998509 3.365855 9.089492 0.518615 1.200219 -0.728635 -0.003121 0.021122 -0.030224 0.037004 0.008162 0.007337 -0.009786 -0.004243 0.010758 -0.017096 0.005208 0.011888 1.706814 1.430160 0.045337 0.119157 1.928068 -0.367494 1.762213 -0.000001 19 H 9.680474 2.800501 8.997128 0.105764 1.000723 0.73436503E+01 0.71598579E+02 1.730702 1.642953 -1.295724 2.260570 0.993597 3.835643 11.220122 0.455769 1.378381 -0.685870 -0.002326 -0.020246 -0.031494 0.037512 -0.005496 0.008436 0.006998 -0.001878 0.013094 -0.014222 0.003393 0.010829 1.777871 1.445889 -0.054793 0.013517 1.880733 0.381961 2.006990 -0.000001 20 H 8.248052 4.619495 9.134270 0.129136 1.029205 0.76305479E+01 0.73756828E+02 1.666503 1.604782 -0.911617 2.457494 0.998881 3.306052 9.073371 0.500670 1.265633 -0.713532 -0.026055 0.003093 -0.027618 0.038095 -0.005879 0.013171 0.004666 -0.006533 0.012694 -0.017592 0.004127 0.013465 1.677836 1.826009 -0.189627 0.287520 1.476671 -0.031247 1.730830 -0.000001 21 H 3.720576 0.000000 4.787199 0.148892 0.871546 0.60510704E+01 0.56786349E+02 1.648415 1.546060 -1.390713 2.247241 0.993325 3.677003 10.910981 0.440598 1.481329 -0.666779 0.037040 0.000000 -0.011731 0.038853 -0.000000 -0.002393 0.000000 0.020330 -0.004225 -0.009461 -0.001858 0.011319 1.725455 2.261703 -0.000000 -0.273039 1.366546 0.000000 1.548116 -0.000001 22 H 11.327991 0.000000 6.946383 0.106699 0.952661 0.65156652E+01 0.61556466E+02 1.676549 1.549276 -1.050939 2.391628 0.996711 3.572308 10.233362 0.469311 1.381434 -0.686579 -0.042609 0.000000 0.025683 0.049750 0.000000 -0.005651 -0.000000 0.028915 0.020902 -0.017941 0.002975 0.014967 1.781032 2.246172 -0.000000 -0.443307 1.351455 -0.000000 1.745468 -0.000001 23 H 3.603145 0.000000 7.045252 0.101943 0.960294 0.66357240E+01 0.63145627E+02 1.698701 1.572416 -1.180381 2.322185 0.995307 3.697610 10.723635 0.460652 1.397262 -0.682804 0.044436 0.000000 0.020226 0.048823 0.000000 0.006775 -0.000000 0.026847 0.018566 -0.016518 0.001175 0.015343 1.807949 2.230171 0.000000 0.437928 1.423506 0.000000 1.770171 -0.000001 24 H 11.369848 0.000000 4.619759 0.121060 1.075199 0.80000736E+01 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2.434652 4.619495 6.812430 0.129136 1.029205 0.76305478E+01 0.73756829E+02 1.666503 1.604783 -0.911617 2.457494 0.998881 3.306052 9.073372 0.500670 1.265634 -0.713532 -0.026055 0.003093 0.027618 0.038095 -0.005879 -0.013171 -0.004666 -0.006533 0.012694 -0.017592 0.004127 0.013465 1.677837 1.826009 -0.189627 -0.287520 1.476671 0.031247 1.730830 -0.000001 39 H 9.383990 11.724846 6.876217 0.120771 1.038100 0.73712855E+01 0.71020184E+02 1.703599 1.594869 -1.025807 2.400407 0.997384 3.442542 9.600519 0.491280 1.294011 -0.705766 -0.027899 0.004307 0.028618 0.040198 -0.007418 -0.012451 -0.004845 0.010315 0.004289 -0.016554 0.000785 0.015769 1.750349 1.813156 -0.188766 -0.489846 1.483359 0.082247 1.954533 -0.000001 40 H 0.966187 11.299057 3.505085 0.117820 1.196093 0.91617053E+01 0.92040201E+02 1.797791 1.725098 -0.996276 2.408349 0.998133 3.376511 9.229477 0.500521 1.218098 -0.725555 0.027345 0.003410 -0.027501 0.038931 -0.005560 -0.012547 -0.008023 -0.008826 0.007249 -0.018717 0.005639 0.013077 1.806761 2.004520 -0.145910 -0.402453 1.578492 -0.017700 1.837271 -0.000000 41 H 11.101269 13.049174 3.552925 0.103353 1.244461 0.93408592E+01 0.95207091E+02 1.895445 1.774058 -1.236089 2.285422 0.994197 3.714152 10.552576 0.475602 1.263514 -0.712061 0.000122 0.018832 -0.027806 0.033583 -0.005222 -0.010003 -0.004522 0.003728 0.022386 -0.013892 -0.000000 0.013893 1.960013 1.599360 -0.045969 -0.060191 2.216511 -0.582712 2.064167 -0.000001 42 H 4.143792 10.010733 3.300967 0.120421 1.150755 0.84089290E+01 0.81824025E+02 1.681808 1.597602 -0.888634 2.460100 0.999084 3.181958 8.271862 0.553016 1.138225 -0.745738 0.002492 -0.017576 -0.031869 0.036479 0.009870 -0.009605 0.009143 0.002410 0.025099 -0.020240 0.005649 0.014590 1.688440 1.386398 0.082313 -0.042636 1.828462 0.396676 1.850459 -0.000000 43 H 5.620395 11.754589 3.481165 0.115342 1.165767 0.85649459E+01 0.83975699E+02 1.715392 1.626203 -0.911398 2.450315 0.998626 3.245573 8.552001 0.539537 1.157860 -0.740349 0.030769 0.000243 -0.028256 0.041776 0.006762 -0.011874 0.010801 0.010305 0.013492 -0.020269 0.004052 0.016216 1.742474 1.922102 0.220099 -0.443999 1.531111 -0.097385 1.774209 -0.000002 44 H 10.760603 9.882370 6.868244 0.112175 1.121271 0.84510520E+01 0.83159447E+02 1.708178 1.644637 -0.946020 2.427021 0.998509 3.365855 9.089493 0.518615 1.200219 -0.728635 -0.003121 -0.021122 0.030224 0.037004 -0.008162 -0.007337 -0.009786 -0.004243 0.010758 -0.017096 0.005208 0.011888 1.706814 1.430160 -0.045338 -0.119157 1.928068 -0.367494 1.762213 -0.000001 45 H 3.867074 12.853499 6.949572 0.105764 1.000722 0.73436441E+01 0.71598509E+02 1.730702 1.642952 -1.295724 2.260570 0.993597 3.835642 11.220121 0.455768 1.378382 -0.685869 -0.002326 0.020246 0.031494 0.037512 0.005496 -0.008436 0.006998 -0.001878 0.013094 -0.014222 0.003393 0.010829 1.777870 1.445889 0.054793 -0.013517 1.880733 0.381961 2.006990 -0.000001 46 H 2.434652 11.034505 6.812430 0.129136 1.029205 0.76305478E+01 0.73756829E+02 1.666503 1.604783 -0.911617 2.457494 0.998881 3.306052 9.073372 0.500670 1.265634 -0.713532 -0.026055 -0.003093 0.027618 0.038095 0.005879 -0.013171 0.004666 -0.006533 0.012694 -0.017592 0.004127 0.013465 1.677837 1.826009 0.189627 -0.287520 1.476671 -0.031247 1.730830 -0.000001 47 H 9.533976 0.000000 11.159501 0.148892 0.871545 0.60510647E+01 0.56786288E+02 1.648415 1.546060 -1.390713 2.247241 0.993325 3.677002 10.910981 0.440598 1.481331 -0.666778 0.037040 0.000000 0.011731 0.038853 0.000000 0.002393 -0.000000 0.020330 -0.004225 -0.009461 -0.001858 0.011319 1.725455 2.261703 -0.000000 0.273039 1.366546 -0.000000 1.548116 -0.000001 48 H 5.514591 0.000000 9.000317 0.106699 0.952661 0.65156668E+01 0.61556481E+02 1.676549 1.549276 -1.050939 2.391628 0.996711 3.572308 10.233360 0.469311 1.381433 -0.686579 -0.042609 -0.000000 -0.025683 0.049750 0.000000 0.005651 0.000000 0.028915 0.020902 -0.017941 0.002975 0.014967 1.781031 2.246172 -0.000000 0.443306 1.351454 -0.000000 1.745468 -0.000001 49 H 9.416545 0.000000 8.901448 0.101944 0.960294 0.66357191E+01 0.63145574E+02 1.698701 1.572416 -1.180381 2.322185 0.995307 3.697609 10.723634 0.460652 1.397262 -0.682804 0.044436 0.000000 -0.020226 0.048823 -0.000000 -0.006775 0.000000 0.026847 0.018566 -0.016518 0.001175 0.015343 1.807949 2.230170 -0.000000 -0.437928 1.423506 -0.000000 1.770171 -0.000001 50 H 5.556448 0.000000 11.326941 0.121060 1.075199 0.80000733E+01 0.80233020E+02 1.857121 1.746319 -1.593050 2.124504 0.990054 4.082949 12.387175 0.427231 1.429501 -0.675020 -0.029246 0.000000 0.012828 0.031936 0.000000 -0.000603 -0.000000 0.021499 -0.031117 -0.010386 -0.005563 0.015950 1.936723 2.372841 -0.000000 -0.349066 1.584631 -0.000000 1.852697 -0.000001 51 H 4.973945 0.000000 15.498598 0.139382 1.028161 0.66774191E+01 0.63207770E+02 1.730975 1.540135 -1.322033 2.269139 0.993450 3.541350 10.016853 0.485740 1.332111 -0.695750 -0.030409 -0.000000 -0.010114 0.032047 0.000000 0.001320 0.000000 0.014738 -0.004643 -0.006595 -0.001724 0.008319 1.845027 2.641786 -0.000000 0.345123 1.228943 -0.000000 1.664353 -0.000001 52 H 5.372744 0.000000 1.789220 0.091892 1.158155 0.79306226E+01 0.78457462E+02 1.888566 1.690848 -1.197347 2.312352 0.994777 3.747613 10.876818 0.457979 1.351864 -0.692412 -0.036073 -0.000000 0.030239 0.047071 0.000000 -0.002252 -0.000000 0.026352 0.016901 -0.015993 0.004732 0.011261 2.048228 2.353001 -0.000000 -0.590580 1.380377 -0.000000 2.411306 -0.000001 53 H 9.163081 0.000000 1.317197 0.081910 1.203419 0.82306801E+01 0.81806069E+02 1.902951 1.695852 -1.139455 2.331644 0.994676 3.746590 10.735727 0.470311 1.310301 -0.701075 0.038767 0.000000 0.019001 0.043173 0.000000 -0.000349 -0.000000 0.016725 0.006838 -0.009502 0.002255 0.007248 2.038925 2.817415 -0.000000 0.367069 1.350497 -0.000000 1.948863 -0.000001 54 H 8.984028 0.000000 14.970762 0.137609 1.131056 0.78958473E+01 0.77589313E+02 1.803260 1.646576 -1.482554 2.182772 0.992908 3.672240 10.428559 0.484068 1.287645 -0.704848 0.030508 0.000000 -0.014542 0.033796 0.000000 -0.006252 0.000000 0.018436 -0.055775 -0.019617 0.000078 0.019539 1.903176 2.344359 -0.000000 -0.408338 1.292649 0.000000 2.072520 -0.000001 55 H 3.974040 7.827000 5.212976 0.113687 1.268121 0.99687798E+01 0.10229853E+03 1.867618 1.796037 -1.102723 2.354788 0.996898 3.508635 9.697400 0.491880 1.213444 -0.726150 0.035357 0.000000 0.006496 0.035948 0.000000 0.007386 -0.000000 0.009131 -0.038671 -0.014988 0.001880 0.013109 1.872381 2.292537 0.000000 0.076464 1.922714 -0.000000 1.401892 -0.000000 56 H 11.034996 7.827000 4.804741 0.127231 1.285244 0.10098324E+02 0.10412737E+03 1.902329 1.824230 -1.154180 2.343012 0.996541 3.467833 9.657425 0.480672 1.235781 -0.721705 -0.039853 -0.000000 -0.010661 0.041254 0.000000 0.010379 0.000000 0.016392 -0.033229 -0.014845 -0.002658 0.017503 1.903349 2.346199 -0.000000 0.115535 1.925473 0.000000 1.438376 0.000000 57 C 10.654800 12.601470 10.730534 -0.028175 39.769549 0.45870511E+03 0.10862937E+05 10.143874 7.128569 -0.089973 1.972877 0.999183 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0.12101126E+05 11.092440 7.502179 -0.133111 1.910237 0.999312 31.771318 94.524117 0.589372 0.425744 -1.053313 0.009497 -0.000000 -0.006252 0.011370 0.000000 0.008317 -0.000000 0.049519 0.008242 -0.026133 -0.000187 0.026320 15.413732 11.163172 -0.000000 0.595068 29.546253 0.000000 5.531770 0.000000 145 N 1.657982 0.000000 7.223855 -0.190792 34.863324 0.45759261E+03 0.10674831E+05 8.848916 6.862359 0.258910 2.142644 0.998066 26.117625 69.934995 0.680338 0.385922 -1.107162 -0.002959 0.000000 -0.134987 0.135019 -0.000000 -0.002716 0.000000 0.024913 -0.237629 -0.079266 0.027148 0.052118 10.581978 13.013646 0.000000 -0.362743 5.032699 -0.000000 13.699590 -0.000002 146 N 1.932374 0.000000 3.015521 -0.075557 34.577987 0.36559981E+03 0.80254468E+04 8.823089 6.062357 0.711366 2.277743 0.999801 24.816034 63.472553 0.740175 0.376971 -1.118947 -0.226821 -0.000000 0.079486 0.240345 -0.000000 0.095282 0.000000 -0.369068 0.238258 -0.251665 0.106840 0.144824 12.502498 7.316596 0.000000 3.487982 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11.762286 -0.605231 37.577414 0.58596392E+03 0.14416808E+05 8.933876 7.478700 0.370759 2.145059 0.997933 28.890234 77.246790 0.695497 0.357942 -1.137927 -0.038577 -0.039988 -0.035174 0.065761 0.028136 -0.065930 0.045261 0.001902 -0.002960 -0.094679 0.025764 0.068915 10.459308 11.484669 -3.999525 -4.091044 8.970133 3.105673 10.923122 -0.000003 156 O 0.019766 14.426726 11.816505 -0.529212 38.988264 0.58532859E+03 0.14435923E+05 9.332191 7.621478 0.005857 2.053832 0.995941 27.942841 75.461694 0.667346 0.372143 -1.123895 -0.020490 0.040578 -0.049986 0.067565 -0.055274 0.046030 0.067779 0.000252 -0.107993 -0.117741 0.040359 0.077382 11.120842 9.806358 3.528933 2.631271 12.120895 4.636295 11.435274 -0.000002 157 O 2.897399 1.556008 9.627023 -0.504146 34.172910 0.50624327E+03 0.12036179E+05 8.437929 7.037486 0.188433 2.127470 0.996834 26.805555 70.993042 0.702214 0.366866 -1.128319 -0.040512 0.035071 0.029262 0.061053 -0.055166 0.031996 0.032340 -0.041690 -0.092665 -0.082556 0.007346 0.075210 9.739289 9.866555 3.708495 2.866637 9.054410 2.621630 10.296900 -0.000003 158 O 0.061622 1.299282 9.593535 -0.588017 39.482762 0.65330506E+03 0.16485269E+05 9.300525 7.958916 0.212152 2.104805 0.995474 28.796690 77.491353 0.667579 0.363599 -1.135642 -0.038730 -0.040064 0.036664 0.066704 0.031602 -0.027809 0.089300 0.036541 0.001480 -0.112402 0.031605 0.080797 10.861580 11.040590 -3.590801 -2.707611 10.895626 3.271662 10.648523 -0.000004 159 O 2.810198 1.599839 11.762286 -0.605231 37.577415 0.58596393E+03 0.14416809E+05 8.933877 7.478700 0.370759 2.145059 0.997933 28.890234 77.246791 0.695497 0.357942 -1.137927 -0.038577 0.039988 -0.035174 0.065761 -0.028136 -0.065930 -0.045261 0.001902 -0.002960 -0.094679 0.025764 0.068915 10.459308 11.484669 3.999525 -4.091044 8.970133 -3.105673 10.923123 -0.000003 160 O 0.019766 1.227274 11.816505 -0.529212 38.988264 0.58532859E+03 0.14435923E+05 9.332191 7.621478 0.005857 2.053832 0.995941 27.942841 75.461695 0.667346 0.372143 -1.123895 -0.020490 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8.933876 7.478700 0.370759 2.145059 0.997933 28.890235 77.246792 0.695497 0.357942 -1.137928 -0.038577 0.039988 0.035174 0.065761 -0.028136 0.065930 0.045261 0.001902 -0.002960 -0.094679 0.025764 0.068915 10.459308 11.484669 3.999525 4.091044 8.970133 3.105673 10.923122 -0.000003 164 O 5.833166 1.227274 4.130195 -0.529212 38.988264 0.58532859E+03 0.14435923E+05 9.332191 7.621478 0.005857 2.053832 0.995941 27.942841 75.461695 0.667346 0.372143 -1.123895 -0.020490 -0.040578 0.049986 0.067565 0.055274 -0.046030 0.067779 0.000252 -0.107993 -0.117741 0.040359 0.077382 11.120843 9.806359 -3.528933 -2.631271 12.120895 4.636295 11.435274 -0.000002 165 O 8.710799 14.097992 6.319677 -0.504146 34.172910 0.50624327E+03 0.12036179E+05 8.437929 7.037486 0.188433 2.127470 0.996834 26.805555 70.993042 0.702214 0.366866 -1.128319 -0.040512 -0.035071 -0.029262 0.061053 0.055166 -0.031996 0.032340 -0.041690 -0.092665 -0.082556 0.007346 0.075210 9.739289 9.866555 -3.708495 -2.866637 9.054410 2.621630 10.296900 -0.000003 166 O 5.875022 14.354718 6.353165 -0.588017 39.482762 0.65330506E+03 0.16485269E+05 9.300525 7.958916 0.212152 2.104805 0.995474 28.796690 77.491353 0.667579 0.363599 -1.135642 -0.038730 0.040064 -0.036664 0.066704 -0.031602 0.027809 0.089300 0.036541 0.001480 -0.112402 0.031605 0.080797 10.861580 11.040590 3.590801 2.707611 10.895626 3.271662 10.648523 -0.000004 167 O 8.623598 14.054161 4.184414 -0.605231 37.577415 0.58596393E+03 0.14416809E+05 8.933876 7.478700 0.370759 2.145059 0.997933 28.890235 77.246792 0.695497 0.357942 -1.137928 -0.038577 -0.039988 0.035174 0.065761 0.028136 0.065930 -0.045261 0.001902 -0.002960 -0.094679 0.025764 0.068915 10.459308 11.484669 -3.999524 4.091044 8.970133 -3.105673 10.923122 -0.000003 168 O 5.833166 14.426726 4.130195 -0.529212 38.988265 0.58532861E+03 0.14435924E+05 9.332192 7.621479 0.005857 2.053832 0.995941 27.942841 75.461697 0.667346 0.372143 -1.123895 -0.020490 0.040578 0.049986 0.067565 -0.055274 -0.046030 -0.067779 0.000252 -0.107993 -0.117741 0.040359 0.077382 11.120843 9.806359 3.528934 -2.631271 12.120896 -4.636295 11.435275 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000255 The total net atomic charge of the unit cell is -0.000005 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= 171418 The rms potential error without charges in kcal/mol is= 3.56165 The rms potential error with partial charges in kcal/mol is= 0.44204 The RRMSE value at monopole order= 0.12411 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.44774 The RRMSE value at monopole order with cloud penetration is= 0.12571 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24151 The RRMSE value at dipole order= 0.06781 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23675 The RRMSE value at dipole order with cloud penetration= 0.06647 ****************************************************** 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.