158 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.687600 0.000000 0.000000 }, { 5.843804 11.850011 0.000000 }, { 5.843792 2.730785 14.499556 }] Cd 11.482943 2.670655 12.585905 0.875866 Cd 17.326747 7.350528 9.163429 0.875843 Cd 11.892253 11.910141 1.913651 0.875866 Cd 6.048449 7.230268 5.336127 0.875843 Cd 15.204045 10.935597 10.874667 1.002605 Cd 8.171151 3.645199 3.624889 1.002605 H 5.798219 3.736128 1.716747 0.118607 H 7.224108 7.340083 0.674229 0.121745 H 12.702078 7.165788 12.433369 0.114234 H 8.997109 4.599004 12.011432 0.092917 H 6.691145 4.616176 11.882386 0.133063 H 12.520922 12.821241 13.506336 0.122881 H 14.796498 12.894866 13.607833 0.095851 H 14.014595 4.511334 11.936034 0.093634 H 16.283159 4.636939 11.954884 0.136940 H 10.507149 12.671289 13.175747 0.130918 H 19.910992 12.668568 13.123548 0.098334 H 5.798216 3.554270 5.533031 0.118141 H 13.067905 11.800326 6.575549 0.121143 H 6.858279 2.855395 9.315965 0.113511 H 14.840910 5.422179 9.737902 0.094802 H 12.534947 5.405007 9.866948 0.132582 H 12.520924 9.049953 8.242998 0.122695 H 14.796500 8.976328 8.141501 0.095922 H 8.170797 5.509849 9.813300 0.094377 H 10.439360 5.384244 9.794450 0.137736 H 10.507150 9.199905 8.573587 0.131528 H 8.223393 9.202626 8.625786 0.098237 H 17.576977 10.844668 12.782809 0.118607 H 16.151088 7.240713 13.825327 0.121745 H 10.673118 7.415008 2.066187 0.114234 H 14.378087 9.981792 2.488124 0.092917 H 16.684051 9.964620 2.617170 0.133063 H 10.854274 1.759555 0.993220 0.122881 H 8.578698 1.685930 0.891723 0.095851 H 9.360601 10.069462 2.563522 0.093634 H 7.092037 9.943857 2.544672 0.136940 H 12.868047 1.909507 1.323809 0.130918 H 3.464204 1.912228 1.376008 0.098334 H 17.576980 11.026526 8.966525 0.118140 H 10.307291 2.780470 7.924007 0.121142 H 16.516917 11.725401 5.183591 0.113511 H 8.534286 9.158617 4.761654 0.094802 H 10.840249 9.175789 4.632608 0.132582 H 10.854272 5.530843 6.256558 0.122695 H 8.578696 5.604468 6.358055 0.095921 H 15.204399 9.070947 4.686256 0.094377 H 12.935836 9.196552 4.705106 0.137736 H 12.868046 5.380891 5.925969 0.131528 H 15.151803 5.378170 5.873770 0.098236 C 11.757719 5.206514 13.852876 0.590387 C 12.095491 6.606715 14.253064 -0.012349 C 6.121966 4.314763 1.064267 -0.140033 C 6.473763 5.614893 1.405007 -0.024526 C 6.991524 6.468894 0.446586 -0.120319 C 13.005956 8.753916 13.642632 -0.010985 C 12.612083 7.457795 13.310592 -0.117437 C 13.723575 9.588426 12.624763 0.561072 C 6.354548 6.099458 2.820164 0.587157 C 8.521423 3.859484 12.313023 0.081600 C 7.130599 3.872451 12.224576 -0.171642 C 6.401292 2.756431 12.653763 0.107781 C 12.967389 13.571158 13.184446 -0.158668 C 14.341850 13.621094 13.248244 0.108023 C 14.498462 3.755785 12.183977 0.084139 C 15.861236 3.842744 12.192677 -0.167579 C 16.623267 2.717259 12.565315 0.116042 C 21.744776 13.443067 12.913305 -0.184439 C 20.360965 13.443623 12.878506 0.098182 C 5.913922 4.814669 7.896458 0.589006 C 6.251694 3.414468 7.496270 -0.013266 C 6.121962 2.975635 6.185511 -0.138947 C 6.473759 1.675505 5.844771 -0.023933 C 12.835322 12.671515 6.803192 -0.120574 C 13.005961 13.117278 8.106702 -0.009931 C 6.768285 2.563388 8.438742 -0.116561 C 13.723578 12.282768 9.124571 0.559768 C 6.354546 1.190940 4.429614 0.585487 C 14.365225 6.161699 9.436311 0.077582 C 12.974401 6.148732 9.524758 -0.169949 C 12.245095 7.264752 9.095571 0.106372 C 12.967390 8.300036 8.564888 -0.157157 C 14.341852 8.250100 8.501090 0.106424 C 8.654664 6.265398 9.565357 0.085112 C 10.017438 6.178439 9.556657 -0.170262 C 10.779470 7.303924 9.184019 0.117509 C 10.057177 8.428127 8.836029 -0.184840 C 8.673365 8.427571 8.870828 0.098082 C 11.617477 9.374282 0.646680 0.590387 C 11.279705 7.974081 0.246492 -0.012349 C 17.253230 10.266033 13.435289 -0.140034 C 16.901433 8.965903 13.094549 -0.024526 C 16.383672 8.111902 14.052970 -0.120319 C 10.369240 5.826880 0.856924 -0.010985 C 10.763113 7.123001 1.188964 -0.117437 C 9.651621 4.992370 1.874793 0.561072 C 17.020648 8.481338 11.679392 0.587157 C 14.853773 10.721312 2.186533 0.081600 C 16.244597 10.708345 2.274980 -0.171642 C 16.973904 11.824365 1.845793 0.107781 C 10.407807 1.009638 1.315110 -0.158668 C 9.033346 0.959702 1.251312 0.108023 C 8.876734 10.825011 2.315579 0.084139 C 7.513960 10.738052 2.306879 -0.167579 C 6.751929 11.863537 1.934241 0.116042 C 1.630420 1.137729 1.586251 -0.184439 C 3.014231 1.137173 1.621050 0.098182 C 17.461274 9.766127 6.603098 0.589006 C 17.123502 11.166328 7.003286 -0.013266 C 17.253234 11.605161 8.314045 -0.138947 C 16.901437 12.905291 8.654785 -0.023933 C 10.539874 1.909281 7.696364 -0.120574 C 10.369235 1.463518 6.392854 -0.009931 C 16.606911 12.017408 6.060814 -0.116561 C 9.651618 2.298028 5.374985 0.559768 C 17.020650 13.389856 10.069942 0.585487 C 9.009971 8.419097 5.063245 0.077582 C 10.400795 8.432064 4.974798 -0.169949 C 11.130101 7.316044 5.403985 0.106372 C 10.407806 6.280760 5.934668 -0.157157 C 9.033344 6.330696 5.998466 0.106424 C 14.720532 8.315398 4.934199 0.085112 C 13.357758 8.402357 4.942899 -0.170262 C 12.595726 7.276872 5.315537 0.117509 C 13.318019 6.152669 5.663527 -0.184840 C 14.701831 6.153225 5.628728 0.098082 N 9.203978 2.811262 12.819057 -0.223295 N 13.806555 2.644350 12.511667 -0.217033 N 15.047782 7.209921 8.930277 -0.221072 N 7.962759 7.376833 9.237667 -0.217848 N 14.171218 11.769534 1.680499 -0.223295 N 9.568641 11.936446 1.987889 -0.217033 N 8.327414 7.370875 5.569279 -0.221072 N 15.412437 7.203963 5.261889 -0.217848 O 5.836788 1.572349 0.213143 -0.597671 O 11.599937 4.974032 12.624763 -0.562113 O 13.883696 9.126394 11.486548 -0.556959 O 14.192248 10.711898 12.971303 -0.577549 O 6.113784 7.307924 3.020258 -0.542219 O 6.495968 5.270800 3.768435 -0.586058 O 5.836785 5.718049 7.036635 -0.597189 O 5.756139 5.047151 9.124571 -0.561783 O 13.883698 12.744800 10.262786 -0.555572 O 14.192251 11.159296 8.778031 -0.577432 O 11.957585 11.832485 4.229520 -0.541237 O 6.495967 2.019598 3.481343 -0.585409 O 17.538408 13.008447 14.286413 -0.597671 O 11.775259 9.606764 1.874793 -0.562113 O 9.491500 5.454402 3.013008 -0.556959 O 9.182948 3.868898 1.528253 -0.577549 O 17.261412 7.272872 11.479298 -0.542219 O 16.879228 9.309996 10.731121 -0.586058 O 17.538411 8.862747 7.462921 -0.597189 O 17.619057 9.533645 5.374985 -0.561783 O 9.491498 1.835996 4.236770 -0.555572 O 9.182945 3.421500 5.721525 -0.577432 O 11.417611 2.748311 10.270036 -0.541237 O 16.879229 12.561198 11.018213 -0.585409 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 Cd 11.482943 2.670655 12.585905 0.875866 174.051709 0.42525901E+04 0.16117188E+06 24.952304 21.349098 0.975648 2.002665 0.998413 79.484095 214.392959 0.402099 0.401917 -1.177855 0.006319 -0.032902 0.014863 0.036652 0.009979 0.031207 -0.042925 -0.284401 0.203192 -0.180822 0.045079 0.135743 29.403639 35.732246 5.124095 5.681533 23.545755 5.761206 28.932916 0.000002 2 Cd 17.326747 7.350528 9.163429 0.875843 174.071508 0.42530827E+04 0.16119558E+06 24.954072 21.350578 0.976001 2.002685 0.998438 79.487111 214.405970 0.402078 0.401927 -1.177845 0.006707 0.032751 -0.014778 0.036551 -0.010355 -0.030953 -0.043253 -0.284683 0.201939 -0.180741 0.044597 0.136143 29.406209 35.733415 -5.124699 -5.684076 23.551108 5.764229 28.934104 0.000002 3 Cd 11.892253 11.910141 1.913651 0.875866 174.051707 0.42525900E+04 0.16117188E+06 24.952304 21.349098 0.975648 2.002665 0.998413 79.484095 214.392961 0.402099 0.401917 -1.177855 -0.006319 0.032902 -0.014863 0.036652 0.009979 0.031207 -0.042925 -0.284401 0.203192 -0.180822 0.045079 0.135743 29.403639 35.732246 5.124095 5.681533 23.545755 5.761206 28.932916 0.000002 4 Cd 6.048449 7.230268 5.336127 0.875843 174.071511 0.42530828E+04 0.16119558E+06 24.954072 21.350578 0.976001 2.002685 0.998438 79.487111 214.405968 0.402078 0.401927 -1.177845 -0.006707 -0.032750 0.014778 0.036551 -0.010355 -0.030953 -0.043253 -0.284683 0.201939 -0.180741 0.044597 0.136143 29.406209 35.733414 -5.124699 -5.684076 23.551108 5.764229 28.934105 0.000002 5 Cd 15.204045 10.935597 10.874667 1.002605 146.364393 0.41984412E+04 0.15797927E+06 21.725238 20.662263 0.739049 1.966636 0.998164 75.467739 200.203206 0.426869 0.381328 -1.198212 0.029910 0.000041 -0.000063 0.029910 0.000168 -0.000001 0.039180 0.010727 0.025803 -0.040762 0.001063 0.039699 23.500355 18.936871 -0.001495 -0.000189 26.607905 -9.608483 24.956291 0.000001 6 Cd 8.171151 3.645199 3.624889 1.002605 146.364393 0.41984412E+04 0.15797927E+06 21.725238 20.662263 0.739049 1.966636 0.998164 75.467739 200.203206 0.426869 0.381328 -1.198212 -0.029910 -0.000041 0.000063 0.029910 0.000168 -0.000001 0.039180 0.010727 0.025803 -0.040762 0.001063 0.039699 23.500355 18.936870 -0.001495 -0.000189 26.607905 -9.608483 24.956291 0.000001 7 H 5.798219 3.736128 1.716747 0.118607 1.144161 0.85926381E+01 0.86718963E+02 1.861935 1.755245 -1.389537 2.222195 0.992974 3.831062 11.226701 0.451376 1.344561 -0.693421 -0.014432 -0.024918 0.027583 0.039875 0.004479 -0.011135 -0.003469 0.000231 0.005752 -0.010817 -0.003023 0.013840 1.904457 1.603416 0.265880 -0.185149 2.025509 -0.359223 2.084444 0.000001 8 H 7.224108 7.340083 0.674229 0.121745 0.982099 0.72732754E+01 0.70452976E+02 1.690778 1.623314 -1.165619 2.331198 0.996441 3.620115 10.415106 0.465405 1.358646 -0.691170 0.010331 0.035321 0.009274 0.037951 0.004558 0.005518 0.004574 -0.020768 -0.010832 -0.012231 -0.002690 0.014922 1.711887 1.382102 0.165492 -0.033739 2.188636 0.144692 1.564924 0.000001 9 H 12.702078 7.165788 12.433369 0.114234 1.014255 0.74822072E+01 0.73171396E+02 1.731261 1.646961 -1.392256 2.213098 0.994080 3.836088 11.178604 0.460708 1.359466 -0.689369 0.002816 -0.009349 -0.034249 0.035614 -0.003847 0.000962 0.003447 0.000581 0.021352 -0.008096 -0.000017 0.008113 1.759831 1.374352 0.083893 -0.059521 1.635735 0.222508 2.269405 0.000001 10 H 8.997109 4.599004 12.011432 0.092917 1.169731 0.84234848E+01 0.83989800E+02 1.847558 1.705635 -1.151672 2.326223 0.995761 3.670815 10.446293 0.474307 1.295125 -0.704950 0.021564 0.037110 -0.015454 0.045618 -0.000443 -0.002117 -0.005697 -0.009725 -0.027950 -0.011324 0.000213 0.011112 1.914771 1.951722 0.521650 -0.180732 2.131843 -0.372081 1.660748 0.000001 11 H 6.691145 4.616176 11.882386 0.133063 0.959752 0.67647820E+01 0.64700681E+02 1.700460 1.592578 -1.254521 2.301477 0.994688 3.613590 10.515137 0.455483 1.405978 -0.681572 -0.018000 0.030114 -0.015411 0.038319 -0.000695 0.001476 -0.008938 -0.000233 -0.033374 -0.015047 0.005161 0.009885 1.744622 1.774986 -0.315903 0.113613 1.913917 -0.307864 1.544963 0.000001 12 H 12.520922 12.821241 13.506336 0.122881 0.936330 0.69509859E+01 0.66532867E+02 1.637449 1.587707 -1.023462 2.401061 0.997316 3.531957 10.081435 0.470534 1.359957 -0.691415 -0.015612 -0.032100 0.009711 0.036992 0.008088 -0.001029 -0.011211 -0.002317 -0.016329 -0.013910 -0.001447 0.015357 1.642676 1.677092 0.179641 -0.104312 1.823485 -0.203075 1.427452 0.000001 13 H 14.796498 12.894866 13.607833 0.095851 1.008830 0.71499577E+01 0.69418886E+02 1.759955 1.636156 -1.262428 2.278574 0.993822 3.847137 11.322137 0.449319 1.404033 -0.681013 0.020245 -0.041261 0.014766 0.048274 -0.006051 0.002857 -0.012542 -0.000008 -0.022685 -0.015698 0.000093 0.015605 1.826020 1.786628 -0.407086 0.219595 2.126256 -0.257426 1.565176 0.000000 14 H 14.014595 4.511334 11.936034 0.093634 0.994622 0.69180153E+01 0.66198010E+02 1.706840 1.581174 -1.004717 2.395629 0.997230 3.665382 10.491469 0.472317 1.355218 -0.691398 -0.020525 0.039153 -0.012054 0.045821 0.001358 0.004583 -0.004597 -0.012928 -0.029597 -0.012827 0.000466 0.012360 1.768556 1.802980 -0.469147 0.147910 2.011294 -0.269113 1.491395 0.000001 15 H 16.283159 4.636939 11.954884 0.136940 0.882533 0.61887180E+01 0.57952895E+02 1.615527 1.529115 -1.134330 2.359943 0.996195 3.539865 10.229375 0.461658 1.416808 -0.679511 0.016603 0.031791 -0.010785 0.037451 0.000259 -0.001062 -0.006150 -0.000412 -0.029305 -0.012034 0.004594 0.007440 1.646428 1.660150 0.236387 -0.102082 1.871284 -0.227369 1.407849 0.000001 16 H 10.507149 12.671289 13.175747 0.130918 0.957224 0.69434365E+01 0.65272979E+02 1.561059 1.509946 -0.803854 2.511309 0.999673 3.161343 8.438578 0.529136 1.231344 -0.721503 0.017269 -0.031982 0.008713 0.037376 -0.002873 -0.000497 -0.007708 -0.008822 -0.042081 -0.016264 0.002085 0.014179 1.559188 1.673803 -0.282506 0.098701 1.711039 -0.137398 1.292721 0.000000 17 H 19.910992 12.668568 13.123548 0.098334 1.094397 0.77558987E+01 0.75144860E+02 1.725092 1.605187 -0.786941 2.504512 0.999592 3.371374 9.211523 0.507445 1.245806 -0.717590 -0.020685 -0.041542 0.013328 0.048282 0.002143 0.002947 -0.009830 -0.015590 -0.041162 -0.017513 -0.000288 0.017802 1.777013 1.900190 0.543650 -0.155236 2.019371 -0.193489 1.411477 0.000001 18 H 5.798216 3.554270 5.533031 0.118141 1.145574 0.86117630E+01 0.87034334E+02 1.870444 1.762637 -1.391461 2.221781 0.992931 3.841862 11.297634 0.447963 1.352898 -0.691762 -0.014882 0.024973 -0.027516 0.040029 -0.004372 0.011116 -0.003471 0.000124 0.006469 -0.010786 -0.003031 0.013817 1.913436 1.609990 -0.267975 0.186616 2.035486 -0.362111 2.094831 0.000001 19 H 13.067905 11.800326 6.575549 0.121143 0.982164 0.72719924E+01 0.70417833E+02 1.688929 1.621656 -1.153846 2.335856 0.996600 3.617781 10.397252 0.466425 1.356111 -0.691685 0.010519 -0.035767 -0.009421 0.038454 -0.004505 -0.005382 0.004567 -0.020586 -0.010861 -0.012040 -0.002766 0.014805 1.709984 1.380856 -0.165180 0.033695 2.185764 0.144364 1.563332 0.000001 20 H 6.858279 2.855395 9.315965 0.113511 1.015088 0.74911521E+01 0.73295725E+02 1.733805 1.649198 -1.389388 2.214370 0.994086 3.840635 11.202140 0.459778 1.361533 -0.688967 0.002924 0.009414 0.034652 0.036027 0.003706 -0.001091 0.003436 0.000286 0.021500 -0.007996 -0.000164 0.008160 1.762489 1.376020 -0.084103 0.059705 1.638065 0.223052 2.273381 0.000001 21 H 14.840910 5.422179 9.737902 0.094802 1.164205 0.83785653E+01 0.83459122E+02 1.844643 1.703327 -1.149024 2.328388 0.995802 3.663539 10.432178 0.473527 1.298547 -0.704242 0.021300 -0.036583 0.015125 0.044953 0.000426 0.002097 -0.005617 -0.009882 -0.027643 -0.011187 0.000084 0.011103 1.911584 1.948479 -0.519970 0.180107 2.127840 -0.370948 1.658433 0.000001 22 H 12.534947 5.405007 9.866948 0.132582 0.959922 0.67634976E+01 0.64661856E+02 1.698112 1.590473 -1.239647 2.307014 0.994857 3.609743 10.489346 0.456790 1.402530 -0.682238 -0.018072 -0.030087 0.015584 0.038402 0.000633 -0.001466 -0.008955 -0.000454 -0.033116 -0.014978 0.005056 0.009922 1.742159 1.772386 0.315379 -0.113451 1.911198 -0.307262 1.542893 0.000001 23 H 12.520924 9.049953 8.242998 0.122695 0.938476 0.69707562E+01 0.66768658E+02 1.639654 1.589685 -1.016839 2.403833 0.997478 3.536747 10.098215 0.470370 1.359482 -0.691484 -0.015851 0.032226 -0.009708 0.037202 -0.008069 0.000926 -0.011275 -0.002300 -0.016033 -0.013971 -0.001348 0.015319 1.644916 1.679355 -0.180235 0.104623 1.826270 -0.203618 1.429123 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-1.149024 2.328388 0.995802 3.663539 10.432178 0.473527 1.298547 -0.704242 -0.021300 0.036583 -0.015125 0.044953 0.000426 0.002097 -0.005617 -0.009882 -0.027643 -0.011187 0.000084 0.011103 1.911584 1.948479 -0.519970 0.180107 2.127840 -0.370948 1.658433 0.000001 44 H 10.840249 9.175789 4.632608 0.132582 0.959922 0.67634976E+01 0.64661856E+02 1.698112 1.590473 -1.239647 2.307014 0.994857 3.609743 10.489346 0.456790 1.402530 -0.682238 0.018072 0.030087 -0.015584 0.038402 0.000633 -0.001466 -0.008955 -0.000454 -0.033116 -0.014978 0.005056 0.009922 1.742159 1.772386 0.315379 -0.113451 1.911198 -0.307262 1.542893 0.000001 45 H 10.854272 5.530843 6.256558 0.122695 0.938476 0.69707567E+01 0.66768666E+02 1.639654 1.589685 -1.016840 2.403833 0.997478 3.536747 10.098216 0.470370 1.359482 -0.691484 0.015851 -0.032226 0.009708 0.037202 -0.008069 0.000926 -0.011275 -0.002300 -0.016033 -0.013971 -0.001348 0.015319 1.644917 1.679356 -0.180235 0.104623 1.826271 -0.203618 1.429123 0.000001 46 H 8.578696 5.604468 6.358055 0.095921 1.008658 0.71479298E+01 0.69376389E+02 1.757861 1.634498 -1.253805 2.282038 0.993975 3.843163 11.299064 0.450251 1.401586 -0.681486 -0.020374 -0.041447 0.014778 0.048491 0.006075 -0.002734 -0.012501 0.000131 -0.022535 -0.015665 0.000157 0.015508 1.823710 1.784525 0.406004 -0.219054 2.123119 -0.256681 1.563484 0.000000 47 H 15.204399 9.070947 4.686256 0.094377 0.992048 0.68987609E+01 0.66014972E+02 1.709255 1.583080 -1.021068 2.389943 0.997028 3.667580 10.522404 0.469861 1.362278 -0.690007 0.020351 0.038511 -0.012200 0.045234 -0.001445 -0.004499 -0.004546 -0.012916 -0.030140 -0.012894 0.000471 0.012423 1.771241 1.805673 0.470580 -0.148365 2.014829 -0.269901 1.493223 0.000001 48 H 12.935836 9.196552 4.705106 0.137736 0.879466 0.61631461E+01 0.57659480E+02 1.612651 1.526689 -1.136238 2.359844 0.996185 3.533417 10.209298 0.461645 1.418175 -0.679279 -0.016457 0.031759 -0.010631 0.037316 -0.000193 0.001150 -0.006008 -0.000315 -0.028773 -0.011814 0.004573 0.007242 1.643401 1.657215 -0.235354 0.101644 1.867301 -0.226553 1.405685 0.000001 49 H 12.868046 5.380891 5.925969 0.131528 0.956963 0.69418702E+01 0.65261546E+02 1.561439 1.510305 -0.802904 2.511862 0.999656 3.161161 8.441250 0.528739 1.232207 -0.721299 -0.017245 -0.031877 0.008417 0.037207 0.002894 0.000541 -0.007799 -0.008957 -0.042001 -0.016290 0.002018 0.014272 1.559571 1.674361 0.282634 -0.098750 1.711400 -0.137419 1.292950 0.000000 50 H 15.151803 5.378170 5.873770 0.098236 1.095129 0.77648915E+01 0.75288928E+02 1.729664 1.609085 -0.798232 2.500810 0.999468 3.374068 9.236446 0.505192 1.250415 -0.716594 0.020957 -0.041671 0.013248 0.048489 -0.001927 -0.003085 -0.009757 -0.015620 -0.040830 -0.017410 -0.000295 0.017705 1.781916 1.905747 -0.546046 0.155923 2.025285 -0.194326 1.414714 0.000001 51 C 11.757719 5.206514 13.852876 0.590387 23.479103 0.24722107E+03 0.51178599E+04 7.580048 5.588356 0.023983 2.064019 0.999676 22.536374 63.621229 0.624582 0.473711 -1.016221 -0.013836 -0.061357 -0.013251 0.064278 -0.022885 -0.020872 -0.004786 0.163492 -0.101367 -0.069706 -0.034981 0.104687 8.971517 5.168306 2.428646 0.957456 12.450358 1.037882 9.295888 0.000004 52 C 12.095491 6.606715 14.253064 -0.012349 37.093462 0.42405177E+03 0.98555041E+04 9.646975 6.847363 -0.006865 2.008453 0.999238 26.998927 75.856962 0.635605 0.414628 -1.070972 0.020426 0.039863 0.017704 0.048164 -0.009099 0.010485 -0.010273 0.022378 0.018192 -0.019388 -0.003312 0.022699 11.785943 6.331615 3.951000 -0.455743 16.870223 2.031547 12.155992 -0.000000 53 C 6.121966 4.314763 1.064267 -0.140033 35.429848 0.47594589E+03 0.11545803E+05 9.616808 7.465234 -0.289393 1.869843 0.999199 31.105216 93.458594 0.575015 0.439097 -1.041072 0.014619 0.010628 -0.019147 0.026330 -0.015210 -0.015788 -0.030978 0.055283 -0.074866 -0.056385 0.011255 0.045130 10.930724 5.952308 2.343106 -0.242059 13.539331 2.946381 13.300535 0.000002 54 C 6.473763 5.614893 1.405007 -0.024526 37.171024 0.44779235E+03 0.10564938E+05 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-0.000001 136 O 11.599937 4.974032 12.624763 -0.562113 37.231982 0.57560333E+03 0.14059182E+05 8.849243 7.442409 0.319963 2.160542 0.993750 27.623603 72.917016 0.694919 0.360857 -1.138829 0.001854 -0.009620 0.018430 0.020872 -0.003724 0.002527 0.046117 0.073872 0.088584 -0.072744 0.022358 0.050386 9.896159 7.162744 1.573219 2.007030 9.146216 2.521151 13.379517 0.000000 137 O 13.883696 9.126394 11.486548 -0.556959 33.908915 0.55820037E+03 0.13544361E+05 8.278274 7.342054 0.335629 2.159416 0.995583 27.679705 73.079325 0.697046 0.362140 -1.136602 -0.007834 -0.004935 0.017774 0.020041 -0.049447 0.002286 0.011375 0.047854 0.075427 -0.068759 0.025415 0.043344 8.821508 5.767981 0.828842 -1.218237 7.268695 1.429879 13.427847 -0.000001 138 O 14.192248 10.711898 12.971303 -0.577549 36.618849 0.61305669E+03 0.15188626E+05 8.694376 7.663733 0.375520 2.166762 0.995516 28.044981 74.187002 0.688140 0.359262 -1.141833 -0.012408 -0.017400 0.006701 0.022397 0.012018 0.033465 0.009009 -0.037114 -0.180805 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0.15191271E+05 8.696027 7.665024 0.372636 2.166098 0.995446 28.044183 74.192460 0.687955 0.359340 -1.141745 -0.012897 0.017271 -0.007131 0.022703 -0.012555 -0.033415 0.008651 -0.036739 -0.182349 -0.073897 0.017924 0.055972 9.400496 6.465358 -2.314426 0.388041 14.429210 0.073000 7.306920 -0.000001 145 O 11.957585 11.832485 4.229520 -0.541237 33.915343 0.50197836E+03 0.11840281E+05 8.264449 6.884650 0.654769 2.270938 0.996957 26.986844 69.845796 0.733363 0.354087 -1.145025 0.011793 0.018032 -0.009641 0.023604 -0.003330 0.017481 0.039709 -0.008039 -0.178184 -0.077031 0.028266 0.048766 9.273452 6.059599 2.435722 1.311315 12.877125 2.844664 8.883632 -0.000001 146 O 6.495967 2.019598 3.481343 -0.585409 37.775986 0.61941755E+03 0.15442458E+05 8.963954 7.759431 0.172983 2.099077 0.994530 28.507549 76.559294 0.674009 0.364508 -1.133534 -0.016079 -0.012176 0.010749 0.022854 -0.007230 -0.022123 -0.058936 0.039422 -0.028561 -0.075483 0.023660 0.051823 9.731835 6.589672 1.874207 -0.245377 10.317799 -2.580699 12.288033 -0.000000 147 O 17.538408 13.008447 14.286413 -0.597671 44.193988 0.69185978E+03 0.17743773E+05 9.952384 8.246774 -0.080326 2.013320 0.992993 29.022924 79.224950 0.647883 0.368622 -1.129613 -0.002974 -0.025325 0.007353 0.026538 -0.020567 -0.013202 -0.056166 0.047397 -0.035280 -0.076482 0.032744 0.043738 11.031670 7.672042 1.708551 -0.182351 13.500184 -4.311643 11.922783 -0.000001 148 O 11.775259 9.606764 1.874793 -0.562113 37.231981 0.57560331E+03 0.14059182E+05 8.849243 7.442409 0.319963 2.160542 0.993750 27.623602 72.917014 0.694919 0.360857 -1.138829 -0.001854 0.009620 -0.018430 0.020872 -0.003724 0.002527 0.046117 0.073872 0.088584 -0.072744 0.022358 0.050386 9.896159 7.162744 1.573219 2.007030 9.146216 2.521151 13.379517 -0.000000 149 O 9.491500 5.454402 3.013008 -0.556959 33.908915 0.55820037E+03 0.13544361E+05 8.278274 7.342054 0.335629 2.159416 0.995583 27.679705 73.079325 0.697046 0.362140 -1.136602 0.007834 0.004935 -0.017774 0.020041 -0.049447 0.002286 0.011375 0.047854 0.075427 -0.068759 0.025415 0.043344 8.821508 5.767981 0.828842 -1.218237 7.268695 1.429879 13.427847 -0.000001 150 O 9.182948 3.868898 1.528253 -0.577549 36.618849 0.61305670E+03 0.15188627E+05 8.694376 7.663733 0.375520 2.166762 0.995516 28.044981 74.187003 0.688140 0.359262 -1.141833 0.012408 0.017400 -0.006701 0.022397 0.012018 0.033465 0.009009 -0.037114 -0.180805 -0.073573 0.017962 0.055611 9.398460 6.463926 2.313490 -0.387965 14.425715 0.073239 7.305738 -0.000001 151 O 17.261412 7.272872 11.479298 -0.542219 33.931521 0.50227134E+03 0.11848652E+05 8.266100 6.885725 0.652038 2.270048 0.996960 26.996141 69.869004 0.733472 0.353991 -1.145129 -0.012168 0.016722 -0.009958 0.022954 0.002790 -0.017740 0.039516 -0.006242 -0.176436 -0.076549 0.028628 0.047921 9.275595 6.060564 -2.436466 -1.311541 12.880649 2.844849 8.885572 -0.000001 152 O 16.879228 9.309996 10.731121 -0.586058 37.842695 0.62078560E+03 0.15485929E+05 8.976797 7.769373 0.166860 2.096905 0.994382 28.532289 76.662274 0.673362 0.364638 -1.133372 0.015950 -0.012065 0.010451 0.022565 0.008067 0.021974 -0.058591 0.039585 -0.028248 -0.075364 0.024293 0.051071 9.746973 6.598695 -1.877917 0.244869 10.333699 -2.584896 12.308525 -0.000000 153 O 17.538411 8.862747 7.462921 -0.597189 44.169904 0.69133927E+03 0.17727076E+05 9.948467 8.243714 -0.078395 2.013957 0.992974 29.013043 79.190322 0.647999 0.368626 -1.129611 -0.003549 0.025361 -0.007610 0.026715 0.020214 0.013222 -0.056030 0.047382 -0.035836 -0.076274 0.032868 0.043406 11.027148 7.669196 -1.707441 0.182505 13.494259 -4.310016 11.917987 -0.000001 154 O 17.619057 9.533645 5.374985 -0.561783 37.240103 0.57572473E+03 0.14063221E+05 8.851151 7.443790 0.317561 2.159764 0.993798 27.625616 72.930748 0.694755 0.360915 -1.138757 -0.001866 -0.009730 0.018965 0.021397 0.003724 -0.002672 0.045792 0.072966 0.089224 -0.072185 0.021799 0.050386 9.898411 7.164113 -1.573671 -2.007511 9.148275 2.522141 13.382844 0.000000 155 O 9.491498 1.835996 4.236770 -0.555572 33.890773 0.55782316E+03 0.13533006E+05 8.275730 7.339943 0.336559 2.159843 0.995615 27.668981 73.046566 0.697089 0.362176 -1.136566 0.007948 -0.003711 0.018861 0.020801 0.049684 -0.002000 0.012186 0.046848 0.076674 -0.069075 0.025535 0.043541 8.818566 5.766308 -0.828533 1.217548 7.266970 1.429628 13.422420 -0.000001 156 O 9.182945 3.421500 5.721525 -0.577432 36.622648 0.61313078E+03 0.15191271E+05 8.696027 7.665024 0.372636 2.166097 0.995446 28.044183 74.192460 0.687955 0.359340 -1.141745 0.012897 -0.017270 0.007131 0.022703 -0.012555 -0.033415 0.008651 -0.036739 -0.182349 -0.073897 0.017924 0.055972 9.400496 6.465358 -2.314426 0.388041 14.429210 0.073000 7.306920 -0.000001 157 O 11.417611 2.748311 10.270036 -0.541237 33.915342 0.50197835E+03 0.11840281E+05 8.264448 6.884650 0.654769 2.270938 0.996957 26.986844 69.845795 0.733363 0.354087 -1.145025 -0.011793 -0.018032 0.009641 0.023604 -0.003330 0.017481 0.039709 -0.008039 -0.178184 -0.077031 0.028266 0.048766 9.273452 6.059599 2.435721 1.311315 12.877125 2.844664 8.883632 -0.000001 158 O 16.879229 12.561198 11.018213 -0.585409 37.775984 0.61941751E+03 0.15442456E+05 8.963954 7.759430 0.172983 2.099077 0.994530 28.507548 76.559290 0.674009 0.364508 -1.133534 0.016079 0.012176 -0.010749 0.022854 -0.007230 -0.022123 -0.058936 0.039422 -0.028561 -0.075483 0.023660 0.051823 9.731834 6.589672 1.874207 -0.245377 10.317799 -2.580699 12.288033 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000112 The total net atomic charge of the unit cell is -0.000003 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= 41274 The rms potential error without charges in kcal/mol is= 2.44295 The rms potential error with partial charges in kcal/mol is= 0.80789 The RRMSE value at monopole order= 0.33070 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.80207 The RRMSE value at monopole order with cloud penetration is= 0.32832 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30844 The RRMSE value at dipole order= 0.12626 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29510 The RRMSE value at dipole order with cloud penetration= 0.12080 ****************************************************** 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.