220 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.393000 0.000000 0.000000 }, { -1.317498 18.695735 0.000000 }, { 0.000000 0.000000 22.235100 }] Cd 5.725857 0.240801 9.851039 0.875409 Cd 2.008394 9.107066 20.968589 0.875409 Cd 1.349645 18.454934 12.384061 0.875409 Cd 5.067108 9.588669 1.266511 0.875409 H 0.266508 3.125927 10.079171 0.114476 H -0.340568 4.737499 8.453785 0.127560 H 3.901770 2.669751 8.320374 0.135913 H 2.820145 9.443216 3.533157 0.087220 H 1.992531 8.110210 5.247484 0.140691 H 4.254170 5.088979 3.731050 0.144732 H 5.038511 6.571551 2.143464 0.095894 H 1.073621 0.486089 6.799494 0.116108 H 2.374380 1.286267 4.985109 0.126417 H 6.479651 3.081057 5.890078 0.136044 H 2.245203 5.965809 21.343472 0.094513 H 1.817199 4.238323 0.593677 0.147107 H -0.175699 6.911813 2.921692 0.151021 H 0.320806 8.500951 1.365235 0.094989 H 7.467743 6.221941 21.196721 0.114476 H -0.318181 4.610368 19.571335 0.127560 H 3.832481 6.678117 19.437924 0.135913 H 3.596608 18.600387 14.650707 0.087220 H 5.741720 1.237658 16.365034 0.140691 H 3.480081 4.258888 14.848600 0.144732 H 2.695740 2.776317 13.261014 0.095894 H 6.660630 8.861778 17.917044 0.116108 H 5.359871 8.061601 16.102659 0.126417 H 1.254600 6.266810 17.007628 0.136044 H 5.489048 3.382058 10.225922 0.094513 H 5.917052 5.109544 11.711227 0.147107 H 7.909950 2.436054 14.039242 0.151021 H 7.413445 0.846917 12.482785 0.094989 H 6.808994 15.569808 12.155929 0.114476 H -0.976930 13.958236 13.781315 0.127560 H 3.173732 16.025984 13.914726 0.135913 H 4.255357 9.252519 18.701943 0.087220 H 5.082971 10.585525 16.987616 0.140691 H 2.821332 13.606756 18.504050 0.144732 H 2.036991 12.124184 20.091636 0.095894 H 6.001881 18.209646 15.435606 0.116108 H 4.701122 17.409468 17.249991 0.126418 H 0.595851 15.614678 16.345022 0.136044 H 4.830299 12.729926 0.891628 0.094513 H 5.258303 14.457412 21.641423 0.147107 H 7.251201 11.783922 19.313408 0.151021 H 6.754696 10.194784 20.869865 0.094989 H -0.392241 12.473794 1.038379 0.114476 H -0.999317 14.085367 2.663765 0.127560 H 3.243021 12.017618 2.797176 0.135913 H 3.478894 0.095348 7.584393 0.087220 H 1.333782 17.458077 5.870066 0.140691 H 3.595421 14.436847 7.386500 0.144732 H 4.379762 15.919418 8.974086 0.095894 H 0.414872 9.833957 4.318056 0.116108 H 1.715631 10.634134 6.132441 0.126418 H 5.820902 12.428925 5.227472 0.136044 H 1.586454 15.313677 12.009178 0.094513 H 1.158450 13.586191 10.523873 0.147107 H -0.834448 16.259681 8.195858 0.151021 H -0.337943 17.848818 9.752315 0.094989 C 2.452777 1.686355 10.357110 0.573498 C 2.117760 2.748273 9.336518 -0.006749 C 0.878544 3.361493 9.392106 -0.080100 C 0.518089 4.331802 8.440444 -0.081957 C 1.441944 4.668325 7.499899 -0.057160 C 2.683068 4.075670 7.470994 -0.055437 C 3.052130 3.090405 8.364845 -0.110304 C 3.461465 4.642151 6.352568 0.446487 C 1.364070 5.642373 6.370356 0.442707 C 3.122717 8.543951 3.593192 0.101067 C 2.611968 7.764339 4.616007 -0.234068 C 3.051615 6.444420 4.671595 0.250753 C 3.953145 5.990113 3.726603 -0.206878 C 4.400858 6.878161 2.777164 0.116211 C 7.106803 1.196527 7.708909 0.548393 C 7.884824 1.708790 6.523778 0.006528 C 0.736598 1.183440 6.250287 -0.091248 C 1.521715 1.654573 5.183002 -0.091428 C 0.976776 2.694055 4.431455 -0.073689 C 8.117926 3.200710 4.709394 -0.053114 C 7.347785 2.731447 5.725538 -0.091103 C 1.573909 3.426928 3.295242 0.444160 C 7.841806 4.296280 3.724379 0.455896 C 1.765114 6.156506 22.139489 0.094806 C 1.516783 5.118892 0.782676 -0.230535 C 0.815377 5.401198 1.954465 0.255110 C 0.342720 6.689334 2.156805 -0.212800 C 0.648919 7.620382 1.218483 0.126536 C 5.281474 7.661512 21.474660 0.573498 C 5.616491 6.599594 20.454068 -0.006749 C 6.855707 5.986374 20.509656 -0.080100 C 7.216162 5.016066 19.557994 -0.081957 C 6.292307 4.679542 18.617449 -0.057160 C 5.051183 5.272197 18.588544 -0.055437 C 4.682121 6.257463 19.482395 -0.110304 C 4.272786 4.705716 17.470118 0.446487 C 6.370181 3.705495 17.487906 0.442707 C 4.611534 0.803917 14.710742 0.101067 C 5.122283 1.583529 15.733557 -0.234068 C 4.682636 2.903448 15.789145 0.250753 C 3.781106 3.357754 14.844153 -0.206878 C 3.333393 2.469707 13.894714 0.116211 C 0.627448 8.151340 18.826459 0.548393 C -0.150573 7.639077 17.641328 0.006528 C 6.997653 8.164427 17.367837 -0.091248 C 6.212536 7.693295 16.300552 -0.091428 C 6.757475 6.653812 15.549005 -0.073689 C -0.383675 6.147158 15.826944 -0.053114 C 0.386466 6.616421 16.843088 -0.091103 C 6.160342 5.920939 14.412792 0.444160 C -0.107555 5.051588 14.841929 0.455895 C 5.969137 3.191362 11.021939 0.094806 C 6.217468 4.228975 11.900226 -0.230535 C 6.918874 3.946670 13.072015 0.255110 C 7.391531 2.658534 13.274355 -0.212800 C 7.085332 1.727486 12.336033 0.126536 C 4.622725 17.009380 11.877990 0.573498 C 4.957742 15.947462 12.898582 -0.006749 C 6.196958 15.334242 12.842994 -0.080100 C 6.557413 14.363933 13.794656 -0.081957 C 5.633558 14.027410 14.735201 -0.057160 C 4.392434 14.620065 14.764106 -0.055437 C 4.023372 15.605330 13.870255 -0.110304 C 3.614037 14.053584 15.882532 0.446487 C 5.711432 13.053362 15.864744 0.442707 C 3.952785 10.151784 18.641908 0.101067 C 4.463534 10.931396 17.619093 -0.234068 C 4.023887 12.251315 17.563505 0.250753 C 3.122357 12.705622 18.508497 -0.206878 C 2.674644 11.817574 19.457936 0.116211 C -0.031301 17.499208 14.526191 0.548393 C -0.809322 16.986945 15.711322 0.006528 C 6.338904 17.512295 15.984813 -0.091248 C 5.553787 17.041162 17.052098 -0.091428 C 6.098726 16.001680 17.803645 -0.073689 C -1.042424 15.495025 17.525706 -0.053114 C -0.272283 15.964288 16.509562 -0.091103 C 5.501593 15.268807 18.939858 0.444160 C -0.766304 14.399455 18.510721 0.455896 C 5.310388 12.539229 0.095611 0.094806 C 5.558719 13.576843 21.452424 -0.230535 C 6.260125 13.294537 20.280635 0.255110 C 6.732782 12.006401 20.078295 -0.212800 C 6.426583 11.075353 21.016617 0.126536 C 1.794028 11.034223 0.760440 0.573498 C 1.459011 12.096141 1.781032 -0.006749 C 0.219795 12.709361 1.725444 -0.080100 C -0.140660 13.679669 2.677106 -0.081957 C 0.783195 14.016193 3.617651 -0.057160 C 2.024319 13.423538 3.646556 -0.055437 C 2.393381 12.438272 2.752705 -0.110304 C 2.802716 13.990019 4.764982 0.446487 C 0.705321 14.990240 4.747194 0.442707 C 2.463968 17.891818 7.524358 0.101067 C 1.953219 17.112206 6.501543 -0.234068 C 2.392866 15.792287 6.445955 0.250753 C 3.294396 15.337981 7.390947 -0.206878 C 3.742109 16.226028 8.340386 0.116211 C 6.448054 10.544395 3.408641 0.548393 C 7.226075 11.056658 4.593772 0.006528 C 0.077849 10.531308 4.867263 -0.091248 C 0.862966 11.002440 5.934548 -0.091428 C 0.318027 12.041923 6.686095 -0.073689 C 7.459177 12.548577 6.408156 -0.053114 C 6.689036 12.079314 5.392012 -0.091103 C 0.915160 12.774796 7.822308 0.444160 C 7.183057 13.644147 7.393171 0.455895 C 1.106365 15.504373 11.213161 0.094806 C 0.858034 14.466760 10.334874 -0.230535 C 0.156628 14.749065 9.163085 0.255110 C -0.316029 16.037201 8.960745 -0.212800 C -0.009830 16.968249 9.899067 0.126536 N 3.996745 8.134514 2.697118 -0.219476 N 2.619863 5.591894 5.718868 -0.248054 N 0.614506 4.404715 2.930586 -0.246921 N 1.361889 7.424076 0.117846 -0.231974 N 3.737506 1.213353 13.814668 -0.219476 N 5.114388 3.755973 16.836418 -0.248054 N 7.119745 4.943152 14.048136 -0.246921 N 6.372362 1.923791 11.235396 -0.231974 N 3.078757 10.561221 19.537982 -0.219476 N 4.455639 13.103841 16.516232 -0.248054 N 6.460996 14.291020 19.304514 -0.246921 N 5.713613 11.271659 22.117254 -0.231974 N 3.337996 17.482382 8.420432 -0.219476 N 1.961114 14.939762 5.398682 -0.248054 N -0.044243 13.752583 8.186964 -0.246921 N 0.703140 16.771944 10.999704 -0.231974 O 3.529911 1.050700 10.224811 -0.597831 O 1.631410 1.467615 11.266525 -0.526691 O 0.445808 6.334115 6.007924 -0.405965 O 4.598400 4.408454 6.032383 -0.381403 O 5.990260 1.712529 7.987293 -0.569099 O 7.617062 0.256132 8.380409 -0.554564 O 6.836852 4.931935 3.568734 -0.379709 O 2.646246 3.264275 2.757152 -0.411989 O 4.204340 8.297167 21.342361 -0.597831 O 6.102841 7.880252 0.148975 -0.526691 O 7.288443 3.013752 17.125474 -0.405965 O 3.135851 4.939413 17.149933 -0.381403 O 1.743991 7.635338 19.104843 -0.569099 O 0.117189 9.091736 19.497959 -0.554564 O 0.897399 4.415933 14.686284 -0.379709 O 5.088005 6.083592 13.874702 -0.411989 O 3.545591 17.645035 12.010289 -0.597831 O 5.444092 17.228120 10.968575 -0.526691 O 6.629694 12.361620 16.227176 -0.405965 O 2.477102 14.287281 16.202717 -0.381403 O 1.085242 16.983206 14.247807 -0.569099 O -0.541560 18.439603 13.854691 -0.554564 O 0.238650 13.763800 18.666366 -0.379709 O 4.429256 15.431460 19.477948 -0.411989 O 2.871162 10.398568 0.892739 -0.597831 O 0.972661 10.815483 22.086125 -0.526691 O -0.212941 15.681983 5.109626 -0.405965 O 3.939651 13.756322 5.085167 -0.381403 O 5.331511 11.060397 3.130257 -0.569099 O 6.958313 9.603999 2.737141 -0.554564 O 6.178103 14.279802 7.548816 -0.379709 O 1.987497 12.612143 8.360398 -0.411989 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 5.725857 0.240801 9.851039 0.875409 169.904635 0.40622594E+04 0.15240444E+06 24.684452 20.955103 0.936947 1.995557 0.998069 79.281294 213.671156 0.402748 0.405362 -1.173814 -0.019108 -0.000209 0.008214 0.020800 -0.092950 -0.045781 -0.090605 0.113954 -0.089177 -0.168382 0.044321 0.124061 30.765738 28.475877 7.102540 -0.646957 28.320441 2.967515 35.500897 0.000002 2 Cd 2.008394 9.107066 20.968589 0.875409 169.904600 0.40622594E+04 0.15240444E+06 24.684449 20.955103 0.936947 1.995557 0.998069 79.281295 213.671158 0.402748 0.405362 -1.173814 0.019108 0.000209 0.008214 0.020800 -0.092950 0.045781 0.090605 0.113954 -0.089177 -0.168382 0.044321 0.124061 30.765731 28.475873 7.102536 0.646965 28.320437 -2.967513 35.500882 0.000002 3 Cd 1.349645 18.454934 12.384061 0.875409 169.904642 0.40622596E+04 0.15240445E+06 24.684453 20.955103 0.936947 1.995557 0.998069 79.281296 213.671160 0.402748 0.405362 -1.173814 0.019108 0.000209 -0.008214 0.020800 -0.092950 -0.045781 -0.090605 0.113954 -0.089177 -0.168382 0.044321 0.124061 30.765739 28.475877 7.102540 -0.646957 28.320441 2.967515 35.500898 0.000002 4 Cd 5.067108 9.588669 1.266511 0.875409 169.904598 0.40622594E+04 0.15240444E+06 24.684449 20.955103 0.936947 1.995557 0.998069 79.281295 213.671159 0.402748 0.405362 -1.173814 -0.019108 -0.000209 -0.008214 0.020800 -0.092950 0.045781 0.090605 0.113954 -0.089177 -0.168382 0.044321 0.124061 30.765731 28.475873 7.102536 0.646965 28.320437 -2.967512 35.500882 0.000002 5 H 0.266508 3.125927 10.079171 0.114476 1.102413 0.78958512E+01 0.78466033E+02 1.853743 1.707093 -1.433654 2.197059 0.992208 3.927343 11.635115 0.445325 1.384034 -0.684508 -0.024161 -0.011476 0.028065 0.038770 -0.000609 -0.007096 -0.002625 0.009011 0.011293 -0.007796 -0.002656 0.010452 1.976106 2.091089 0.156301 -0.641769 1.543580 -0.299823 2.293649 0.000000 6 H -0.340568 4.737499 8.453785 0.127560 1.198906 0.90999195E+01 0.91501903E+02 1.829917 1.743099 -0.805622 2.510112 0.999334 3.313646 9.138793 0.486492 1.252096 -0.718713 -0.038694 0.015539 -0.001640 0.041730 -0.008906 -0.004349 -0.005000 0.018200 -0.019029 -0.014485 -0.001638 0.016123 1.841753 2.321189 -0.320409 -0.107802 1.617308 -0.060868 1.586762 -0.000000 7 H 3.901770 2.669751 8.320374 0.135913 1.014829 0.70707277E+01 0.68785489E+02 1.796811 1.647723 -1.503418 2.174705 0.992273 3.893245 11.648985 0.437258 1.439912 -0.673516 0.035081 -0.017298 -0.003677 0.039286 -0.003539 0.000309 -0.000078 0.006145 -0.008971 -0.003208 -0.002985 0.006193 1.893429 2.404773 -0.439820 0.060593 1.715763 -0.116679 1.559751 0.000000 8 H 2.820145 9.443216 3.533157 0.087220 1.113701 0.78646458E+01 0.77713643E+02 1.843015 1.685705 -1.173041 2.314102 0.994191 3.820696 11.115673 0.457481 1.354925 -0.691387 -0.014864 0.044412 -0.002183 0.046884 -0.008326 -0.008762 -0.000879 -0.016122 -0.011172 -0.015734 0.001818 0.013916 1.960445 1.638459 -0.347959 -0.040025 2.733456 -0.173030 1.509419 0.000000 9 H 1.992531 8.110210 5.247484 0.140691 1.063105 0.78990170E+01 0.77317027E+02 1.716714 1.640045 -1.240124 2.303554 0.995109 3.483585 9.744741 0.490043 1.276938 -0.709164 -0.024524 0.014092 0.025328 0.037967 -0.010612 -0.008110 -0.000637 -0.009595 0.017367 -0.016863 0.004734 0.012129 1.736881 1.719522 -0.248423 -0.370970 1.794400 0.105621 1.696722 -0.000000 10 H 4.254170 5.088979 3.731050 0.144732 1.117460 0.85692900E+01 0.86743066E+02 1.858317 1.773293 -1.565371 2.152795 0.991865 3.836557 11.395803 0.439712 1.376092 -0.686883 0.015652 -0.035744 -0.003780 0.039203 -0.006261 -0.014647 0.001620 -0.023078 -0.010280 -0.022051 0.005228 0.016823 1.884310 1.772557 -0.226952 -0.008341 2.285103 -0.207962 1.595271 0.000000 11 H 5.038511 6.571551 2.143464 0.095894 1.241746 0.91226717E+01 0.92835260E+02 1.932158 1.781641 -1.148897 2.328173 0.995857 3.724313 10.723157 0.461281 1.304816 -0.703316 0.033549 -0.019925 -0.027225 0.047578 -0.004719 -0.010190 0.006411 -0.014620 -0.003439 -0.014509 -0.000729 0.015238 2.020901 2.216561 -0.183123 -0.625837 1.616542 0.044208 2.229600 0.000000 12 H 1.073621 0.486089 6.799494 0.116108 1.033904 0.73210911E+01 0.71236986E+02 1.768652 1.639074 -1.195119 2.311340 0.994817 3.739932 10.885915 0.457429 1.376108 -0.686988 0.012621 -0.030130 0.022213 0.039504 -0.008327 0.002661 -0.008422 -0.001399 -0.011528 -0.010434 -0.003573 0.014007 1.870965 1.686557 -0.366275 0.141008 2.159683 -0.509455 1.766656 -0.000000 13 H 2.374380 1.286267 4.985109 0.126417 1.181113 0.88165304E+01 0.87997244E+02 1.809421 1.711926 -0.811181 2.502206 0.999330 3.334821 9.177890 0.492301 1.246533 -0.719160 0.037964 -0.015798 -0.008417 0.041973 -0.010387 -0.003869 -0.004477 0.013260 -0.015118 -0.013695 -0.001230 0.014925 1.838093 2.188127 -0.431688 -0.107303 1.820206 -0.056039 1.505945 -0.000000 14 H 6.479651 3.081057 5.890078 0.136044 1.109550 0.79139539E+01 0.78156111E+02 1.811555 1.673041 -1.416817 2.211004 0.993373 3.745954 10.819383 0.467612 1.326329 -0.696569 -0.033958 0.014303 0.003386 0.037002 -0.000959 0.003498 -0.000943 0.001556 -0.009822 -0.004972 0.000450 0.004523 1.875213 2.534337 -0.335756 -0.209046 1.559636 -0.083437 1.531666 -0.000000 15 H 2.245203 5.965809 21.343472 0.094513 1.193452 0.84814618E+01 0.84397769E+02 1.852538 1.694439 -1.009478 2.391867 0.997138 3.598213 10.105555 0.484879 1.269440 -0.711136 0.024598 -0.013418 -0.040446 0.049204 -0.006264 -0.012033 0.005061 -0.019666 0.008188 -0.018474 0.001756 0.016718 1.965247 1.883740 -0.021769 -0.600423 1.471430 0.041264 2.540570 0.000000 16 H 1.817199 4.238323 0.593677 0.147107 1.065164 0.79346179E+01 0.76217737E+02 1.604951 1.558753 -1.059853 2.392625 0.998148 3.105609 8.063359 0.555285 1.148312 -0.742908 0.013292 -0.036040 -0.010028 0.039700 -0.003171 -0.015570 0.005116 -0.020194 -0.003036 -0.021463 0.004740 0.016723 1.587495 1.347398 -0.188173 -0.047570 1.913825 0.038808 1.501263 -0.000001 17 H -0.175699 6.911813 2.921692 0.151021 1.022628 0.77457377E+01 0.76555313E+02 1.771289 1.702989 -1.346435 2.264595 0.993488 3.651701 10.765824 0.441369 1.404081 -0.682501 -0.024426 0.013164 0.027711 0.039215 -0.009824 -0.011924 0.001454 -0.006092 0.020774 -0.017311 0.000826 0.016485 1.802458 1.735101 -0.067475 -0.341579 1.646669 0.003014 2.025604 -0.000000 18 H 0.320806 8.500951 1.365235 0.094989 1.024260 0.72591811E+01 0.70706809E+02 1.774958 1.644736 -1.248125 2.280355 0.993715 3.877660 11.409186 0.449983 1.397449 -0.682201 -0.023645 0.041342 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13.914726 0.135913 1.014829 0.70707286E+01 0.68785498E+02 1.796811 1.647723 -1.503418 2.174705 0.992273 3.893245 11.648984 0.437258 1.439911 -0.673516 -0.035081 0.017298 0.003677 0.039286 -0.003539 0.000309 -0.000078 0.006145 -0.008971 -0.003208 -0.002985 0.006193 1.893429 2.404773 -0.439820 0.060593 1.715763 -0.116679 1.559751 0.000000 36 H 4.255357 9.252519 18.701943 0.087220 1.113701 0.78646466E+01 0.77713651E+02 1.843015 1.685705 -1.173041 2.314102 0.994191 3.820696 11.115672 0.457481 1.354925 -0.691387 0.014864 -0.044412 0.002183 0.046884 -0.008326 -0.008762 -0.000879 -0.016122 -0.011172 -0.015734 0.001818 0.013916 1.960444 1.638459 -0.347959 -0.040025 2.733456 -0.173030 1.509419 0.000000 37 H 5.082971 10.585525 16.987616 0.140691 1.063104 0.78990116E+01 0.77316968E+02 1.716714 1.640045 -1.240123 2.303554 0.995109 3.483584 9.744741 0.490043 1.276939 -0.709164 0.024524 -0.014092 -0.025328 0.037967 -0.010612 -0.008110 -0.000637 -0.009595 0.017367 -0.016863 0.004734 0.012129 1.736881 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2.391867 0.997138 3.598213 10.105555 0.484879 1.269440 -0.711136 -0.024598 0.013418 0.040446 0.049204 -0.006264 -0.012033 0.005061 -0.019666 0.008188 -0.018473 0.001756 0.016718 1.965247 1.883740 -0.021769 -0.600423 1.471430 0.041264 2.540570 0.000000 44 H 5.258303 14.457412 21.641423 0.147107 1.065163 0.79346102E+01 0.76217640E+02 1.604950 1.558752 -1.059853 2.392625 0.998148 3.105608 8.063354 0.555286 1.148311 -0.742908 -0.013292 0.036040 0.010028 0.039700 -0.003171 -0.015570 0.005116 -0.020194 -0.003036 -0.021463 0.004740 0.016723 1.587494 1.347397 -0.188173 -0.047569 1.913824 0.038808 1.501262 -0.000001 45 H 7.251201 11.783922 19.313408 0.151021 1.022628 0.77457333E+01 0.76555264E+02 1.771289 1.702989 -1.346435 2.264595 0.993488 3.651700 10.765823 0.441368 1.404081 -0.682501 0.024426 -0.013164 -0.027711 0.039215 -0.009824 -0.011924 0.001454 -0.006092 0.020774 -0.017311 0.000826 0.016485 1.802458 1.735101 -0.067475 -0.341579 1.646669 0.003014 2.025604 -0.000000 46 H 6.754696 10.194784 20.869865 0.094989 1.024260 0.72591811E+01 0.70706809E+02 1.774958 1.644736 -1.248125 2.280355 0.993715 3.877660 11.409186 0.449983 1.397449 -0.682201 0.023645 -0.041342 -0.006787 0.048107 -0.004396 -0.004979 -0.001952 -0.014695 -0.008861 -0.010730 0.000664 0.010066 1.865564 1.609614 -0.297779 -0.061495 2.454167 0.083459 1.532911 0.000000 47 H -0.392241 12.473794 1.038379 0.114476 1.102414 0.78958539E+01 0.78466064E+02 1.853743 1.707093 -1.433654 2.197059 0.992208 3.927343 11.635114 0.445325 1.384033 -0.684508 -0.024161 -0.011476 -0.028065 0.038770 -0.000609 0.007096 0.002625 0.009011 0.011293 -0.007796 -0.002656 0.010452 1.976107 2.091089 0.156301 0.641769 1.543581 0.299824 2.293650 0.000000 48 H -0.999317 14.085367 2.663765 0.127560 1.198907 0.90999226E+01 0.91501938E+02 1.829917 1.743099 -0.805622 2.510112 0.999334 3.313646 9.138792 0.486492 1.252096 -0.718713 -0.038694 0.015539 0.001640 0.041730 -0.008906 0.004349 0.005000 0.018200 -0.019029 -0.014485 -0.001639 0.016123 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8.667697 7.244477 0.451747 2.217333 0.994275 26.861101 70.217237 0.707181 0.359377 -1.141063 -0.009612 0.013812 0.005908 0.017834 0.049437 -0.018134 0.008133 -0.002636 0.096272 -0.068963 0.027689 0.041274 10.194454 10.189180 0.472035 -3.597527 7.463465 -2.421768 12.930718 0.000000 207 O 6.629694 12.361620 16.227176 -0.405965 23.452249 0.33922501E+03 0.72647234E+04 6.363619 5.630985 1.051866 2.433900 0.999212 24.693137 61.173425 0.815949 0.350519 -1.146334 -0.028572 0.018095 0.001838 0.033870 0.001713 0.080489 0.055377 -0.051417 -0.087747 -0.112342 0.018956 0.093386 6.776915 7.551022 -2.341381 1.380948 7.246794 -1.933563 5.532930 -0.000001 208 O 2.477102 14.287281 16.202717 -0.381403 27.589329 0.36082585E+03 0.78328904E+04 7.174854 5.845545 0.985718 2.429717 0.998381 24.264216 60.152818 0.794508 0.355127 -1.144728 0.022506 -0.004887 -0.001789 0.023100 0.003483 0.007208 0.090300 0.025141 -0.072461 -0.103471 0.023736 0.079735 7.959064 13.117243 -1.825593 -1.563749 5.242133 -0.715671 5.517814 -0.000000 209 O 1.085242 16.983206 14.247807 -0.569099 38.705987 0.58675117E+03 0.14399114E+05 9.113614 7.520249 0.349398 2.160771 0.994570 27.965928 73.973706 0.690530 0.361445 -1.138465 -0.014469 0.014888 0.002907 0.020964 -0.009345 -0.014987 0.050594 0.067913 -0.070301 -0.073578 0.017391 0.056187 10.504028 15.488587 -1.328987 -3.528889 7.306067 -0.524340 8.717428 0.000001 210 O -0.541560 18.439603 13.854691 -0.554564 34.842745 0.54375862E+03 0.13067248E+05 8.406245 7.180705 0.671049 2.274068 0.996093 27.282759 70.963430 0.716752 0.355598 -1.145334 0.012484 -0.004387 0.001719 0.013343 -0.005281 0.050016 -0.023429 -0.083054 0.021083 -0.075926 0.015240 0.060686 9.580086 8.419496 -1.161532 -0.170534 10.825297 -4.182085 9.495465 0.000001 211 O 0.238650 13.763800 18.666366 -0.379709 27.808166 0.35724053E+03 0.77293906E+04 7.200592 5.800955 1.040740 2.450615 0.998300 24.106936 59.504539 0.801405 0.353240 -1.147193 -0.016605 0.010111 -0.015598 0.024925 -0.004178 0.052915 0.078257 -0.003825 -0.112216 -0.109072 0.021791 0.087281 8.123421 12.282765 -3.676850 0.967367 6.920372 -1.525895 5.167127 -0.000000 212 O 4.429256 15.431460 19.477948 -0.411989 21.628560 0.31727862E+03 0.66782484E+04 5.948714 5.391758 1.018179 2.417339 0.999413 24.658895 60.450012 0.846902 0.343598 -1.152720 0.030192 -0.017301 -0.012223 0.036882 0.050814 0.005362 0.085990 0.078102 -0.003272 -0.116587 0.021734 0.094853 5.995883 7.828435 -0.279318 -1.806514 4.661145 -0.249083 5.498069 -0.000004 213 O 2.871162 10.398568 0.892739 -0.597831 46.383415 0.71755510E+03 0.18575518E+05 10.336998 8.427455 -0.112158 1.998232 0.993382 29.325816 80.486231 0.637458 0.371167 -1.127416 -0.016303 0.011016 0.002989 0.019901 -0.015523 -0.009994 -0.047667 0.041345 -0.108738 -0.072598 0.027763 0.044835 12.067218 16.630173 -4.377095 0.522737 10.560967 0.460596 9.010513 0.000001 214 O 0.972661 10.815483 22.086125 -0.526691 36.205247 0.54763959E+03 0.13198348E+05 8.667698 7.244478 0.451747 2.217333 0.994275 26.861101 70.217237 0.707181 0.359377 -1.141063 0.009612 -0.013812 0.005908 0.017834 0.049437 0.018134 -0.008133 -0.002636 0.096272 -0.068963 0.027689 0.041274 10.194455 10.189180 0.472035 3.597528 7.463465 2.421769 12.930720 0.000000 215 O -0.212941 15.681983 5.109626 -0.405965 23.452259 0.33922524E+03 0.72647293E+04 6.363622 5.630987 1.051866 2.433900 0.999212 24.693138 61.173430 0.815948 0.350519 -1.146334 0.028572 -0.018095 0.001838 0.033870 0.001713 -0.080489 -0.055377 -0.051417 -0.087747 -0.112342 0.018956 0.093386 6.776918 7.551023 -2.341382 -1.380948 7.246800 1.933565 5.532932 -0.000001 216 O 3.939651 13.756322 5.085167 -0.381403 27.589324 0.36082581E+03 0.78328891E+04 7.174853 5.845544 0.985718 2.429717 0.998381 24.264215 60.152814 0.794508 0.355127 -1.144728 -0.022506 0.004887 -0.001789 0.023100 0.003483 -0.007208 -0.090300 0.025141 -0.072461 -0.103471 0.023736 0.079735 7.959062 13.117241 -1.825593 1.563747 5.242132 0.715671 5.517813 -0.000000 217 O 5.331511 11.060397 3.130257 -0.569099 38.705984 0.58675115E+03 0.14399113E+05 9.113613 7.520249 0.349398 2.160771 0.994570 27.965928 73.973706 0.690530 0.361445 -1.138465 0.014469 -0.014888 0.002907 0.020964 -0.009345 0.014987 -0.050594 0.067913 -0.070301 -0.073578 0.017391 0.056187 10.504028 15.488587 -1.328986 3.528890 7.306066 0.524340 8.717429 0.000001 218 O 6.958313 9.603999 2.737141 -0.554564 34.842755 0.54375892E+03 0.13067257E+05 8.406247 7.180707 0.671049 2.274068 0.996093 27.282759 70.963428 0.716752 0.355598 -1.145334 -0.012484 0.004387 0.001719 0.013343 -0.005281 -0.050016 0.023429 -0.083054 0.021083 -0.075926 0.015240 0.060686 9.580088 8.419497 -1.161532 0.170534 10.825303 4.182086 9.495465 0.000001 219 O 6.178103 14.279802 7.548816 -0.379709 27.808164 0.35724053E+03 0.77293907E+04 7.200591 5.800955 1.040740 2.450615 0.998300 24.106936 59.504539 0.801405 0.353240 -1.147193 0.016605 -0.010111 -0.015598 0.024925 -0.004178 -0.052915 -0.078257 -0.003825 -0.112216 -0.109072 0.021791 0.087281 8.123420 12.282765 -3.676849 -0.967367 6.920370 1.525895 5.167126 -0.000000 220 O 1.987497 12.612143 8.360398 -0.411989 21.628568 0.31727877E+03 0.66782527E+04 5.948716 5.391760 1.018179 2.417339 0.999413 24.658896 60.450022 0.846902 0.343599 -1.152720 -0.030192 0.017301 -0.012222 0.036882 0.050814 -0.005362 -0.085990 0.078102 -0.003272 -0.116587 0.021734 0.094853 5.995885 7.828438 -0.279318 1.806514 4.661146 0.249083 5.498070 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000012 The total net atomic charge of the unit cell is -0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 191244 The rms potential error without charges in kcal/mol is= 3.59999 The rms potential error with partial charges in kcal/mol is= 0.45275 The RRMSE value at monopole order= 0.12577 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.44693 The RRMSE value at monopole order with cloud penetration is= 0.12415 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28606 The RRMSE value at dipole order= 0.07946 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26808 The RRMSE value at dipole order with cloud penetration= 0.07447 ****************************************************** 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.