120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.843800 0.000000 0.000000 }, { 4.921917 12.255271 0.000000 }, { 4.921917 0.766453 15.721643 }] Sm 10.868260 5.119358 9.006300 2.129738 Sm 10.868262 2.157957 14.576164 2.128993 Sm 8.819374 7.902366 6.715343 2.129738 Sm 8.819372 10.863767 1.145479 2.128993 Zn 4.540854 1.596561 4.996338 0.776298 Zn 5.244887 2.385355 8.579458 0.974099 Zn 9.462756 4.914301 2.864483 0.777204 Zn 15.088697 4.891960 15.003007 0.973442 Zn 15.146780 11.425163 10.725305 0.776298 Zn 14.442747 10.636369 7.142185 0.974099 Zn 10.224878 8.107423 12.857160 0.777204 Zn 4.598937 8.129764 0.718636 0.973442 H 2.035704 2.411393 2.881777 0.096395 H 11.771243 11.881416 9.903063 0.094367 H 6.957609 4.099469 4.979044 0.096391 H 16.693141 7.651170 13.679402 0.093945 H 17.651930 10.610331 12.839866 0.096395 H 7.916391 1.140308 5.818580 0.094367 H 12.730025 8.922255 10.742599 0.096391 H 2.994493 5.370554 2.042241 0.093945 C 13.109000 3.649378 6.882935 0.645452 C 12.316573 3.617935 5.634637 -0.010436 C 11.221943 4.326351 5.158271 -0.010607 C 10.406879 5.472616 5.618915 0.620405 C 11.841115 2.898565 3.674148 0.181282 C 10.634269 1.710671 9.297780 0.608692 C 9.184277 1.465564 9.247470 0.000009 C 8.095553 2.186773 8.807264 -0.011611 C 7.918366 3.513539 8.168966 0.627723 C 12.332340 12.570230 9.627934 0.182841 C 8.187093 2.861484 0.977886 0.644757 C 7.394669 2.892927 2.226185 -0.011746 C 6.300038 2.184511 2.702550 -0.009906 C 5.484969 1.038246 2.241906 0.619643 C 6.919216 3.612297 4.186674 0.181812 C 10.634279 5.566644 14.284685 0.610632 C 9.184288 5.811751 14.334994 -0.001775 C 8.095563 5.090542 14.775200 -0.011950 C 7.918374 3.763776 15.413499 0.628686 C 7.410436 6.962356 13.954530 0.182527 C 6.578634 9.372346 8.838708 0.645452 C 7.371061 9.403789 10.087006 -0.010436 C 8.465691 8.695373 10.563372 -0.010607 C 9.280755 7.549108 10.102728 0.620405 C 7.846519 10.123159 12.047495 0.181282 C 9.053365 11.311053 6.423863 0.608692 C 10.503357 11.556160 6.474173 0.000009 C 11.592081 10.834951 6.914379 -0.011611 C 11.769268 9.508185 7.552677 0.627723 C 7.355294 0.451494 6.093709 0.182841 C 11.500541 10.160240 14.743757 0.644757 C 12.292965 10.128797 13.495458 -0.011747 C 13.387596 10.837213 13.019093 -0.009906 C 14.202665 11.983478 13.479737 0.619643 C 12.768418 9.409427 11.534969 0.181812 C 9.053355 7.455080 1.436958 0.610632 C 10.503346 7.209973 1.386649 -0.001775 C 11.592071 7.931182 0.946443 -0.011950 C 11.769260 9.257948 0.308144 0.628686 C 12.277198 6.059368 1.767113 0.182526 C 10.109600 3.638658 11.791232 0.507128 C 11.666889 3.638658 11.791232 0.549872 C 9.578034 9.383067 3.930411 0.507128 C 8.020745 9.383067 3.930411 0.549872 N 10.923674 3.839271 3.905256 -0.318098 N 2.852742 2.720497 4.677189 -0.293858 N 6.966468 1.442824 9.052522 -0.363405 N 13.663222 12.538249 9.766285 -0.319656 N 6.001773 2.671591 3.955565 -0.319145 N 7.774642 3.790365 3.183633 -0.292967 N 6.966480 5.834491 14.529942 -0.361680 N 8.741318 6.994337 13.816180 -0.319163 N 8.763960 9.182453 11.816387 -0.318098 N 16.834892 10.301227 11.044454 -0.293858 N 12.721166 11.578900 6.669121 -0.363405 N 6.024412 0.483475 5.955358 -0.319655 N 13.685861 10.350133 11.766078 -0.319145 N 11.912992 9.231359 12.538010 -0.292967 N 12.721154 7.187233 1.191701 -0.361680 N 10.946316 6.027387 1.905463 -0.319163 O 12.869798 4.470931 7.784572 -0.634608 O 4.196423 2.779562 6.939533 -0.521873 O 10.605725 6.027464 6.753703 -0.741859 O 9.520936 5.916110 4.851699 -0.568142 O 11.322350 0.821049 9.873192 -0.525913 O 11.130397 2.752706 8.811981 -0.674517 O 8.881090 4.288863 7.999172 -0.652757 O 6.734157 3.800332 7.832523 -0.565833 O 9.549487 4.256278 10.865227 -0.607273 O 12.206329 4.333198 10.924655 -0.645008 O 7.947887 2.039931 0.076250 -0.634208 O 9.118318 3.731300 0.921288 -0.520749 O 5.683812 0.483398 1.107118 -0.741483 O 4.599027 0.594752 3.009122 -0.567678 O 11.322362 6.456266 13.709273 -0.526591 O 11.130406 4.524609 14.770484 -0.675414 O 8.881096 2.988452 15.583293 -0.653369 O 1.812247 2.710530 0.028299 -0.566197 O 9.549487 3.021037 12.717237 -0.607288 O 12.206329 2.944117 12.657809 -0.645568 O 6.817836 8.550793 7.937071 -0.634608 O 15.491211 10.242162 8.782110 -0.521873 O 9.081909 6.994260 8.967940 -0.741859 O 10.166698 7.105614 10.869944 -0.568142 O 8.365284 12.200675 5.848451 -0.525913 O 8.557237 10.269018 6.909662 -0.674517 O 10.806544 8.732861 7.722471 -0.652757 O 12.953477 9.221392 7.889120 -0.565833 O 10.138147 8.765446 4.856416 -0.607274 O 7.481305 8.688526 4.796988 -0.645008 O 11.739747 10.981793 15.645393 -0.634208 O 10.569316 9.290424 14.800355 -0.520749 O 14.003822 12.538326 14.614525 -0.741483 O 15.088607 12.426972 12.712521 -0.567678 O 8.365272 6.565458 2.012370 -0.526591 O 8.557228 8.497115 0.951159 -0.675414 O 10.806538 10.033272 0.138350 -0.653368 O 12.953470 9.544741 -0.028299 -0.566197 O 10.138147 10.000687 3.004406 -0.607289 O 7.481305 10.077607 3.063834 -0.645568 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 Sm 10.868260 5.119358 9.006300 2.129738 123.791226 0.28210321E+04 0.94008643E+05 15.996511 14.008148 2.548992 2.504404 0.999840 78.268659 181.811456 0.704631 0.260846 -1.346928 0.010806 -0.017483 -0.041876 0.046648 0.062542 0.012723 0.032834 0.063015 -0.318237 -0.114064 -0.012435 0.126500 17.885702 12.818787 -1.980932 -1.634668 20.489481 -0.431956 20.348837 0.000008 2 Sm 10.868262 2.157957 14.576164 2.128993 123.867643 0.28233049E+04 0.94103941E+05 16.002599 14.013393 2.553606 2.505296 0.999836 78.301070 181.909545 0.704524 0.260832 -1.346938 0.010765 0.015709 0.041377 0.045549 -0.061292 -0.013304 0.032982 0.062624 -0.320775 -0.114876 -0.010967 0.125843 17.892510 12.822054 1.981154 1.632820 20.500318 -0.432701 20.355158 0.000008 3 Sm 8.819374 7.902366 6.715343 2.129738 123.791243 0.28210326E+04 0.94008663E+05 15.996513 14.008149 2.548992 2.504404 0.999840 78.268660 181.811464 0.704631 0.260846 -1.346928 -0.010806 0.017483 0.041876 0.046648 0.062542 0.012723 0.032834 0.063015 -0.318236 -0.114064 -0.012435 0.126499 17.885704 12.818789 -1.980932 -1.634668 20.489484 -0.431956 20.348838 0.000008 4 Sm 8.819372 10.863767 1.145479 2.128993 123.867650 0.28233051E+04 0.94103950E+05 16.002600 14.013393 2.553606 2.505296 0.999836 78.301072 181.909552 0.704524 0.260832 -1.346938 -0.010765 -0.015709 -0.041377 0.045549 -0.061291 -0.013304 0.032982 0.062624 -0.320774 -0.114876 -0.010967 0.125843 17.892511 12.822053 1.981153 1.632821 20.500319 -0.432701 20.355160 0.000008 5 Zn 4.540854 1.596561 4.996338 0.776298 109.624777 0.21337595E+04 0.70036385E+05 18.730053 15.199380 0.585429 2.020391 0.996686 48.503721 133.673245 0.459611 0.406011 -1.141753 -0.041104 -0.052996 0.002005 0.067098 0.045123 -0.008505 0.111091 -0.097893 0.141624 -0.114196 -0.036370 0.150566 22.193152 22.849180 -6.801868 -2.625072 22.491969 -4.097568 21.238308 0.000000 6 Zn 5.244887 2.385355 8.579458 0.974099 78.792949 0.16002962E+04 0.49072863E+05 15.529368 13.450828 0.203703 1.951093 0.998213 43.946217 118.569285 0.471125 0.423964 -1.125059 -0.125924 0.054341 0.045802 0.144594 0.059750 -0.117653 0.100458 -0.076119 0.174245 -0.192872 0.036575 0.156296 17.537256 27.419856 -4.282027 5.800383 11.455808 -1.882496 13.736105 -0.000011 7 Zn 9.462756 4.914301 2.864483 0.777204 109.518609 0.21313539E+04 0.69935869E+05 18.716450 15.189379 0.589340 2.021759 0.996739 48.472695 133.555752 0.459839 0.405934 -1.141836 -0.041050 0.053543 -0.002273 0.067507 -0.044659 0.007925 0.110943 -0.098755 0.141001 -0.113434 -0.037145 0.150579 22.175873 22.831294 6.792543 2.624802 22.472301 -4.094996 21.224025 0.000000 8 Zn 15.088697 4.891960 15.003007 0.973442 78.850721 0.16019686E+04 0.49137320E+05 15.537019 13.458166 0.205304 1.951327 0.998239 43.963407 118.634292 0.470977 0.423984 -1.125038 -0.126093 -0.054539 -0.046336 0.144986 -0.060409 0.117862 0.100639 -0.076505 0.174573 -0.193622 0.037189 0.156432 17.545287 27.432320 4.282828 -5.802427 11.460677 -1.882654 13.742866 -0.000011 9 Zn 15.146780 11.425163 10.725305 0.776298 109.624780 0.21337596E+04 0.70036388E+05 18.730053 15.199380 0.585429 2.020391 0.996686 48.503722 133.673247 0.459611 0.406011 -1.141753 0.041104 0.052996 -0.002005 0.067098 0.045123 -0.008505 0.111091 -0.097893 0.141624 -0.114196 -0.036370 0.150566 22.193152 22.849180 -6.801868 -2.625072 22.491969 -4.097568 21.238308 0.000000 10 Zn 14.442747 10.636369 7.142185 0.974099 78.792966 0.16002966E+04 0.49072879E+05 15.529370 13.450830 0.203703 1.951093 0.998213 43.946222 118.569304 0.471125 0.423964 -1.125059 0.125924 -0.054341 -0.045801 0.144594 0.059750 -0.117653 0.100458 -0.076119 0.174244 -0.192872 0.036575 0.156296 17.537259 27.419861 -4.282028 5.800384 11.455809 -1.882497 13.736107 -0.000011 11 Zn 10.224878 8.107423 12.857160 0.777204 109.518602 0.21313537E+04 0.69935862E+05 18.716449 15.189379 0.589340 2.021759 0.996739 48.472693 133.555748 0.459839 0.405934 -1.141836 0.041050 -0.053543 0.002273 0.067507 -0.044659 0.007925 0.110943 -0.098755 0.141001 -0.113434 -0.037145 0.150579 22.175873 22.831294 6.792543 2.624802 22.472302 -4.094996 21.224024 0.000000 12 Zn 4.598937 8.129764 0.718636 0.973442 78.850691 0.16019678E+04 0.49137290E+05 15.537013 13.458161 0.205306 1.951328 0.998239 43.963405 118.634271 0.470977 0.423983 -1.125038 0.126093 0.054539 0.046336 0.144986 -0.060409 0.117862 0.100639 -0.076505 0.174573 -0.193621 0.037189 0.156432 17.545281 27.432308 4.282826 -5.802425 11.460674 -1.882653 13.742861 -0.000011 13 H 2.035704 2.411393 2.881777 0.096395 1.209088 0.85458189E+01 0.85086588E+02 1.862217 1.701348 -0.946046 2.427749 0.998285 3.514371 9.830394 0.484323 1.270176 -0.711973 0.001746 -0.027544 -0.043601 0.051602 -0.009754 0.005936 0.009122 0.003557 0.011003 -0.017329 0.007389 0.009940 1.919375 1.494427 -0.098693 -0.065802 1.783448 0.523048 2.480249 -0.000002 14 H 11.771243 11.881416 9.903063 0.094367 1.132714 0.81017379E+01 0.79546389E+02 1.779150 1.655286 -0.793190 2.501190 0.999245 3.443799 9.546462 0.491886 1.268234 -0.712690 -0.033342 -0.041413 0.017891 0.056096 0.008291 -0.002149 -0.011257 0.008087 -0.050455 -0.021737 0.002256 0.019481 1.817493 1.803011 0.516103 -0.171232 2.073442 -0.311086 1.576026 -0.000002 15 H 6.957609 4.099469 4.979044 0.096391 1.212187 0.85744147E+01 0.85483971E+02 1.869442 1.707286 -0.960385 2.422325 0.998107 3.520545 9.869743 0.481933 1.274792 -0.710983 0.001567 0.027334 0.043687 0.051557 0.009838 -0.005989 0.009069 0.003431 0.010719 -0.017357 0.007473 0.009884 1.927111 1.499466 0.099405 0.066215 1.790209 0.526402 2.491659 -0.000002 16 H 16.693141 7.651170 13.679402 0.093945 1.132569 0.81028258E+01 0.79586948E+02 1.781949 1.657724 -0.803286 2.497973 0.999150 3.445119 9.562588 0.490322 1.271800 -0.711946 -0.033675 0.041475 -0.017566 0.056238 -0.008296 0.002167 -0.011432 0.008210 -0.050274 -0.021832 0.002302 0.019530 1.820417 1.805927 -0.517310 0.171618 2.076925 -0.311830 1.578401 -0.000002 17 H 17.651930 10.610331 12.839866 0.096395 1.209089 0.85458243E+01 0.85086656E+02 1.862217 1.701349 -0.946046 2.427748 0.998285 3.514372 9.830398 0.484322 1.270176 -0.711973 -0.001746 0.027544 0.043601 0.051602 -0.009754 0.005936 0.009122 0.003557 0.011003 -0.017329 0.007389 0.009940 1.919375 1.494427 -0.098693 -0.065802 1.783448 0.523048 2.480250 -0.000002 18 H 7.916391 1.140308 5.818580 0.094367 1.132714 0.81017410E+01 0.79546424E+02 1.779150 1.655286 -0.793190 2.501190 0.999245 3.443800 9.546464 0.491886 1.268233 -0.712690 0.033342 0.041413 -0.017891 0.056096 0.008291 -0.002149 -0.011257 0.008087 -0.050455 -0.021737 0.002256 0.019481 1.817493 1.803011 0.516103 -0.171232 2.073442 -0.311086 1.576026 -0.000002 19 H 12.730025 8.922255 10.742599 0.096391 1.212187 0.85744144E+01 0.85483971E+02 1.869443 1.707286 -0.960385 2.422325 0.998107 3.520545 9.869744 0.481933 1.274792 -0.710983 -0.001567 -0.027334 -0.043687 0.051557 0.009838 -0.005989 0.009069 0.003431 0.010719 -0.017357 0.007473 0.009884 1.927112 1.499466 0.099405 0.066215 1.790209 0.526403 2.491660 -0.000002 20 H 2.994493 5.370554 2.042241 0.093945 1.132569 0.81028258E+01 0.79586948E+02 1.781949 1.657724 -0.803286 2.497973 0.999150 3.445119 9.562588 0.490322 1.271800 -0.711946 0.033675 -0.041475 0.017566 0.056238 -0.008296 0.002167 -0.011432 0.008210 -0.050274 -0.021832 0.002302 0.019530 1.820417 1.805926 -0.517310 0.171618 2.076925 -0.311830 1.578401 -0.000002 21 C 13.109000 3.649378 6.882935 0.645452 23.634005 0.24190549E+03 0.49944779E+04 7.706174 5.614460 -0.134010 2.021913 0.999311 22.152842 63.022054 0.607100 0.488654 -1.005576 0.059689 -0.003558 0.057997 0.083302 0.067640 -0.055185 -0.031380 -0.019174 -0.157111 -0.083332 -0.032805 0.116137 9.019102 9.594619 -3.446831 1.184253 7.291195 1.301148 10.171493 0.000002 22 C 12.316573 3.617935 5.634637 -0.010436 37.938096 0.43022300E+03 0.10044309E+05 9.785076 6.899677 0.172130 2.053152 0.999644 27.561201 77.844802 0.632244 0.414949 -1.069785 -0.006983 -0.043175 -0.062287 0.076109 0.012591 -0.009197 0.022366 -0.049624 -0.005217 -0.034468 -0.004451 0.038919 11.855695 12.635558 -4.644307 4.898070 8.502538 -0.459883 14.428989 -0.000002 23 C 11.221943 4.326351 5.158271 -0.010607 38.673925 0.43873333E+03 0.10297960E+05 9.939801 6.982720 0.134567 2.041171 0.999637 27.708129 78.586057 0.626146 0.416754 -1.068139 0.005679 -0.041313 -0.057863 0.071324 0.027059 0.003498 0.018078 -0.027592 0.058035 -0.040800 0.003261 0.037539 12.216688 12.785238 -7.559496 0.267850 13.317370 2.054750 10.547457 -0.000002 24 C 10.406879 5.472616 5.618915 0.620405 23.507362 0.25105543E+03 0.52433772E+04 7.689926 5.713002 -0.174380 1.996542 0.999448 22.917210 66.050975 0.601553 0.487518 -1.003926 -0.014448 0.067123 0.020541 0.071667 0.103497 -0.022525 -0.042461 0.012592 -0.038809 -0.100313 -0.024944 0.125257 8.960475 7.103397 -3.344461 0.263220 9.507397 2.258458 10.270632 0.000002 25 C 11.841115 2.898565 3.674148 0.181282 23.906205 0.28106765E+03 0.59511011E+04 7.264607 5.614402 0.493154 2.190244 0.999865 24.691635 68.329936 0.687848 0.420559 -1.056958 -0.007142 0.022884 0.047797 0.053472 0.020449 -0.014061 -0.002060 -0.024227 0.027650 -0.031568 0.006664 0.024904 8.094348 7.422340 -2.695256 1.097183 7.058888 1.647319 9.801815 -0.000004 26 C 10.634269 1.710671 9.297780 0.608692 21.993245 0.24745968E+03 0.51480420E+04 7.327146 5.676402 -0.188354 1.997963 0.999204 22.744076 65.355866 0.602970 0.488285 -1.003849 0.081014 0.019192 -0.000511 0.083258 -0.007789 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9.666367 -0.000004 103 O 9.081909 6.994260 8.967940 -0.741859 53.246904 0.80499667E+03 0.21487853E+05 11.413910 8.942527 -0.116190 1.953764 0.996443 31.967395 89.648240 0.615956 0.372527 -1.124238 -0.054112 -0.003929 0.079404 0.096170 0.089750 -0.036926 0.013375 -0.003812 0.060332 -0.109769 0.025431 0.084338 13.382840 7.275991 -1.118481 -0.384465 13.937997 4.383346 18.934533 -0.000001 104 O 10.166698 7.105614 10.869944 -0.568142 38.597759 0.62304758E+03 0.15574873E+05 9.160615 7.834543 0.072785 2.069942 0.994308 28.421351 76.739437 0.663232 0.369434 -1.128342 -0.037466 0.023328 0.045131 0.063125 0.056557 0.050246 -0.067880 0.058900 0.007231 -0.121977 0.054360 0.067617 10.012419 8.394060 -2.301380 3.085563 9.566509 -0.567692 12.076688 -0.000002 105 O 8.365284 12.200675 5.848451 -0.525913 33.455774 0.52972864E+03 0.12700360E+05 8.242259 7.154539 0.336272 2.164502 0.997247 27.331626 71.987661 0.705022 0.362361 -1.135178 0.019999 -0.020140 -0.004648 0.028761 -0.035663 -0.000242 -0.014675 -0.140967 0.175348 -0.108297 0.039274 0.069023 8.830833 8.081010 -2.158630 0.940249 11.384133 -3.057842 7.027357 -0.000006 106 O 8.557237 10.269018 6.909662 -0.674517 46.580916 0.75200339E+03 0.19724625E+05 10.404985 8.668885 -0.054755 1.991243 0.996100 30.683994 85.159781 0.623131 0.374747 -1.123129 -0.021660 0.092785 0.001862 0.095297 0.031391 -0.035263 0.012831 -0.065430 0.157890 -0.082096 0.018993 0.063103 11.422432 10.016230 3.992881 -2.892216 14.952646 -3.583627 9.298421 -0.000003 107 O 10.806544 8.732861 7.722471 -0.652757 47.184623 0.72047103E+03 0.18672365E+05 10.459075 8.459571 -0.000162 2.018636 0.996154 30.005513 82.434047 0.634471 0.372487 -1.126268 0.078582 0.026494 0.022518 0.085931 0.033242 -0.047470 0.051792 0.016917 0.135204 -0.092547 0.011460 0.081087 11.650324 13.150914 6.439852 -0.441007 13.972071 -1.200250 7.827987 -0.000002 108 O 12.953477 9.221392 7.889120 -0.565833 32.983241 0.50772248E+03 0.12018496E+05 8.055618 6.914316 0.602583 2.239698 0.998404 27.541081 71.574714 0.732789 0.353105 -1.145000 -0.035762 -0.020054 0.009478 0.042083 0.000041 0.015517 0.040722 0.136794 0.045319 -0.091705 0.024853 0.066852 8.623798 13.185572 -0.385529 2.425841 6.484232 -0.633888 6.201589 -0.000010 109 O 10.138147 8.765446 4.856416 -0.607274 35.035767 0.59641870E+03 0.14752623E+05 8.503790 7.646250 0.234982 2.102334 0.997612 28.985684 77.943200 0.673614 0.367601 -1.129338 0.057868 0.032343 -0.088250 0.110376 -0.034472 0.037446 0.016771 -0.148129 0.099271 -0.109588 0.041703 0.067885 8.916246 6.224699 -1.124921 2.039099 8.296638 -2.523757 12.227401 -0.000005 110 O 7.481305 8.688526 4.796988 -0.645008 36.227312 0.61911567E+03 0.15510018E+05 8.734057 7.820791 0.122895 2.047289 0.997322 30.153499 82.506245 0.659941 0.370477 -1.123338 -0.040908 0.050367 -0.091054 0.111808 0.022247 -0.020406 0.021545 -0.183142 0.135818 -0.120058 0.037947 0.082111 8.983513 7.610771 1.327034 -1.987766 7.686839 -2.509121 11.652928 -0.000010 111 O 11.739747 10.981793 15.645393 -0.634208 38.895723 0.58202885E+03 0.14310516E+05 9.154118 7.530792 0.303927 2.121522 0.997949 29.110868 78.071314 0.681753 0.365400 -1.130919 -0.056128 -0.003121 -0.041930 0.070130 -0.063906 0.060661 0.008512 -0.067374 -0.061798 -0.102324 0.013260 0.089064 10.159722 9.222743 2.481099 3.115582 9.530569 3.805907 11.725854 -0.000009 112 O 10.569316 9.290424 14.800355 -0.520749 44.892761 0.61675491E+03 0.15383751E+05 10.207781 7.782020 -0.145615 2.015784 0.994914 27.712075 74.825760 0.666888 0.368217 -1.128888 0.016626 0.036079 -0.018989 0.044031 0.007489 0.000337 -0.017910 0.001829 -0.075265 -0.032595 0.009014 0.023581 12.290845 16.645073 6.800864 -2.456106 10.567475 -0.294720 9.659987 -0.000004 113 O 14.003822 12.538326 14.614525 -0.741483 53.200719 0.80417481E+03 0.21459752E+05 11.405909 8.936743 -0.120388 1.952688 0.996505 31.956577 89.595738 0.616301 0.372425 -1.124351 -0.054012 0.003959 -0.079778 0.096423 -0.089808 0.037023 0.013036 -0.003381 0.061019 -0.109817 0.025337 0.084480 13.372971 7.270975 1.116769 0.383847 13.927877 4.379757 18.920062 -0.000001 114 O 15.088607 12.426972 12.712521 -0.567678 38.568623 0.62247321E+03 0.15556706E+05 9.155550 7.830520 0.076501 2.071231 0.994277 28.411618 76.700216 0.663464 0.369396 -1.128388 -0.038059 -0.023349 -0.045819 0.063977 -0.056139 -0.050141 -0.067355 0.058855 0.005874 -0.121235 0.053700 0.067535 10.006606 8.389511 2.299841 -3.083517 9.561248 -0.567416 12.069057 -0.000002 115 O 8.365272 6.565458 2.012370 -0.526591 33.520888 0.53103026E+03 0.12739930E+05 8.254641 7.164767 0.333434 2.163409 0.997290 27.354528 72.081805 0.704275 0.362507 -1.135014 0.019260 0.020707 0.005242 0.028762 0.035960 0.000505 -0.014222 -0.141636 0.173261 -0.108389 0.040008 0.068381 8.844465 8.093391 2.161183 -0.941084 11.402314 -3.063600 7.037691 -0.000006 116 O 8.557228 8.497115 0.951159 -0.675414 46.638504 0.75324055E+03 0.19766065E+05 10.415580 8.677792 -0.057019 1.990422 0.996119 30.702394 85.242478 0.622592 0.374901 -1.122965 -0.021494 -0.091795 -0.002119 0.094301 -0.030821 0.035319 0.012411 -0.063803 0.157002 -0.081015 0.018131 0.062884 11.434221 10.026223 -3.995819 2.895297 14.968184 -3.587416 9.308256 -0.000003 117 O 10.806538 10.033272 0.138350 -0.653368 47.232490 0.72144777E+03 0.18704330E+05 10.466499 8.465586 0.001389 2.018729 0.996220 30.023501 82.502713 0.634203 0.372512 -1.126230 0.077677 -0.026323 -0.022278 0.084988 -0.033112 0.047649 0.051329 0.016719 0.134855 -0.092213 0.011328 0.080885 11.658666 13.160101 -6.444285 0.441045 13.982553 -1.201367 7.833345 -0.000002 118 O 12.953470 9.544741 -0.028299 -0.566197 32.995481 0.50796313E+03 0.12025641E+05 8.057641 6.915910 0.603065 2.239895 0.998383 27.546495 71.593553 0.732710 0.353100 -1.145001 -0.035743 0.019929 -0.009680 0.042053 0.000213 -0.015555 0.040749 0.136463 0.044721 -0.091538 0.024786 0.066752 8.626037 13.189595 0.385360 -2.426547 6.486039 -0.633951 6.202479 -0.000010 119 O 10.138147 10.000687 3.004406 -0.607289 35.014483 0.59594014E+03 0.14737516E+05 8.499600 7.642506 0.233319 2.101715 0.997629 28.977673 77.907644 0.673883 0.367536 -1.129412 0.058166 -0.032590 0.087248 0.109807 0.034248 -0.036384 0.016175 -0.148511 0.098880 -0.108998 0.041213 0.067786 8.911836 6.221926 1.124442 -2.038030 8.292429 -2.522582 12.221154 -0.000005 120 O 7.481305 10.077607 3.063834 -0.645568 36.251652 0.61967135E+03 0.15527722E+05 8.738709 7.825002 0.129298 2.049160 0.997302 30.162640 82.546532 0.659661 0.370543 -1.123266 -0.041605 -0.050097 0.090443 0.111448 -0.021902 0.019666 0.022404 -0.183756 0.135701 -0.120074 0.036990 0.083085 8.988230 7.614754 -1.327571 1.988526 7.690611 -2.510177 11.659327 -0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000298 The total net atomic charge of the unit cell is 0.000002 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= 29598 The rms potential error without charges in kcal/mol is= 5.02417 The rms potential error with partial charges in kcal/mol is= 1.42238 The RRMSE value at monopole order= 0.28311 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.40640 The RRMSE value at monopole order with cloud penetration is= 0.27993 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.89347 The RRMSE value at dipole order= 0.17783 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.88271 The RRMSE value at dipole order with cloud penetration= 0.17569 ****************************************************** 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.