46 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.626100 0.000000 0.000000 }, { -4.059749 9.820002 0.000000 }, { -4.059749 -4.390894 8.783649 }] Co -0.814527 3.310495 7.023230 1.005179 Co 3.321129 2.118613 1.760419 1.005087 Co -3.370676 6.511074 2.682175 1.005642 Co 5.877278 -1.081966 6.101474 1.005485 Mo -6.089299 4.071614 6.587385 0.671514 Mo -2.030199 1.357494 2.196264 0.671505 H -1.826533 4.817989 5.156002 0.384150 H 4.333135 0.611119 3.627647 0.384073 H 5.475680 4.680229 2.168683 0.384242 H -2.969078 0.748879 6.614966 0.384131 C -4.063203 3.443266 7.068993 0.037598 C 7.933719 -0.079491 0.697070 0.045177 C 3.981796 3.716316 4.514356 0.037527 C 0.099500 1.813223 2.107900 0.045152 C -4.734546 5.232278 5.342655 0.037645 C -0.955187 -0.502606 2.564386 0.045302 C 4.653140 1.927304 6.240695 0.037683 C 8.988406 2.236337 0.240584 0.045309 C 6.569805 1.985842 1.714656 0.037538 C -5.427117 5.508599 8.086579 0.045121 C -1.475194 1.712792 4.269293 0.037600 C 2.407102 3.615885 6.675749 0.045220 C 7.241148 0.196830 3.440994 0.037657 C 3.461789 5.931714 6.219263 0.045334 C -2.146538 3.501804 2.542954 0.037678 C -6.481804 3.192771 8.543065 0.045275 N -2.956766 3.209037 7.304570 -0.327856 N -0.572886 4.652240 8.652246 -0.299702 N 3.645737 3.435431 3.445386 -0.327822 N 1.231978 2.012208 2.130035 -0.299727 N -4.095371 5.860183 4.613436 -0.327906 N -4.518344 8.297252 2.752269 -0.299784 N 4.784342 0.784286 6.136521 -0.327934 N 5.177435 -1.632805 8.030012 -0.299759 N 5.463368 2.220071 1.479079 -0.327826 N 3.079488 0.776868 0.131403 -0.299709 N -1.139135 1.993677 5.338263 -0.327849 N 1.274624 3.416900 6.653614 -0.299724 N 6.601973 -0.431075 4.170213 -0.327902 N 7.024946 -2.868144 6.031380 -0.299786 N -2.277740 4.644822 2.647128 -0.327934 N -2.670833 7.061913 0.753637 -0.299761 O -1.174429 4.923506 5.693561 -0.635590 O 3.681031 0.505602 3.090088 -0.635663 O 5.627297 5.448551 1.833938 -0.636031 O -3.120695 -0.019443 6.949711 -0.635558 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Co -0.814527 3.310495 7.023230 1.005179 111.416828 0.19626287E+04 0.62086967E+05 17.239757 13.243628 1.275992 2.260824 0.998369 44.811914 115.076994 0.577746 0.335125 -1.217149 0.021579 -0.051699 0.051915 0.076378 -0.047418 -0.002365 -0.131175 -0.175663 0.050797 -0.125560 -0.061985 0.187545 20.805681 26.782520 2.925244 3.679223 15.210758 6.188257 20.423764 3.285631 2 Co 3.321129 2.118613 1.760419 1.005087 111.407023 0.19623758E+04 0.62078939E+05 17.242107 13.245464 1.274905 2.260530 0.998371 44.799457 115.056921 0.577511 0.335261 -1.216987 -0.021512 0.051821 -0.051929 0.076451 -0.046578 -0.001704 -0.131984 -0.176939 0.049176 -0.124974 -0.063635 0.188609 20.808543 26.786261 2.925768 3.679904 15.212824 6.189127 20.426545 3.284425 3 Co -3.370676 6.511074 2.682175 1.005642 111.382803 0.19618475E+04 0.62057816E+05 17.239532 13.243476 1.275337 2.260688 0.998373 44.795059 115.040130 0.577570 0.335251 -1.217001 0.055922 0.046353 0.023042 0.076203 0.094141 0.078976 0.079682 0.136371 -0.112591 -0.125316 -0.061343 0.186660 20.805480 14.834220 -2.956792 -3.730380 26.380554 -6.153531 21.201665 3.288754 4 Co 5.877278 -1.081966 6.101474 1.005485 111.388739 0.19619952E+04 0.62063113E+05 17.239210 13.243263 1.275907 2.260836 0.998373 44.799116 115.047843 0.577627 0.335215 -1.217044 -0.056001 -0.046494 -0.023028 0.076342 0.094905 0.079033 0.079333 0.135241 -0.114367 -0.124814 -0.062193 0.187008 20.805018 14.833868 -2.956876 -3.730310 26.379940 -6.153412 21.201248 3.287939 5 Mo -6.089299 4.071614 6.587385 0.671514 194.705100 0.27322325E+04 0.94778861E+05 27.309186 17.829925 3.198944 2.515890 0.996827 98.745792 273.879808 0.404669 0.436328 -1.128706 -0.000244 0.000164 0.000266 0.000397 0.009714 0.015722 -0.010163 -0.007879 -0.012537 -0.025123 0.012298 0.012825 34.906075 34.844490 0.320447 0.518024 35.109842 -0.346322 34.763894 0.455246 6 Mo -2.030199 1.357494 2.196264 0.671505 194.705729 0.27322448E+04 0.94779379E+05 27.309213 17.829947 3.198943 2.515890 0.996827 98.746058 273.880516 0.404669 0.436327 -1.128706 0.000247 -0.000159 -0.000267 0.000397 0.009717 0.015724 -0.010168 -0.007875 -0.012542 -0.025128 0.012300 0.012828 34.906102 34.844559 0.320147 0.518208 35.110241 -0.346133 34.763506 0.455245 7 H -1.826533 4.817989 5.156002 0.384150 0.476810 0.30112641E+01 0.24217975E+02 1.183972 1.155632 -1.748727 2.191658 0.994800 2.780069 8.156227 0.457927 1.663111 -0.634843 -0.017278 0.000995 -0.016584 0.023970 0.002680 0.000596 0.005205 0.006842 -0.003328 -0.007517 0.001548 0.005968 1.194367 1.302726 0.010265 0.218525 1.034369 0.024996 1.246007 0.002696 8 H 4.333135 0.611119 3.627647 0.384073 0.476895 0.30119413E+01 0.24224708E+02 1.184098 1.155751 -1.748956 2.191512 0.994797 2.780374 8.157257 0.457910 1.663082 -0.634848 0.017282 -0.000991 0.016584 0.023972 0.002682 0.000605 0.005206 0.006849 -0.003328 -0.007518 0.001541 0.005977 1.194497 1.302875 0.010266 0.218564 1.034469 0.025000 1.246146 0.002742 9 H 5.475680 4.680229 2.168683 0.384242 0.476974 0.30127389E+01 0.24233509E+02 1.184337 1.155982 -1.749268 2.191355 0.994793 2.781020 8.160414 0.457804 1.663304 -0.634806 -0.007530 -0.021807 0.006517 0.023973 -0.003840 -0.002473 -0.003908 -0.005836 0.004929 -0.007460 0.001510 0.005951 1.194739 1.066605 0.093172 -0.051271 1.420613 -0.136908 1.097000 0.002676 10 H -2.969078 0.748879 6.614966 0.384131 0.476868 0.30118570E+01 0.24224833E+02 1.184247 1.155890 -1.748663 2.191693 0.994801 2.780646 8.159260 0.457773 1.663526 -0.634780 0.007520 0.021805 -0.006524 0.023971 -0.003860 -0.002516 -0.003898 -0.005849 0.004944 -0.007502 0.001561 0.005942 1.194650 1.066516 0.093168 -0.051268 1.420519 -0.136909 1.096914 0.002703 11 C -4.063203 3.443266 7.068993 0.037598 39.046956 0.53666372E+03 0.13216986E+05 10.052472 7.964219 0.478458 2.115441 0.999526 29.441096 84.894468 0.561126 0.443216 -1.054241 0.031022 -0.011206 0.029773 0.044434 0.066573 -0.049712 0.006575 -0.270921 0.242506 -0.200219 0.088655 0.111564 11.302948 18.936395 -2.073580 1.098363 7.885581 -0.136468 7.086868 -0.010023 12 C 7.933719 -0.079491 0.697070 0.045177 40.054705 0.51542463E+03 0.12536181E+05 10.139839 7.749193 0.573924 2.146980 0.999927 28.906668 82.184943 0.576404 0.436897 -1.060583 -0.021343 -0.021509 -0.024645 0.039059 -0.063522 -0.056551 -0.138239 0.077572 -0.133676 -0.197189 0.085417 0.111772 11.657227 8.152964 2.126844 2.921161 11.781311 6.141766 15.037405 -0.013387 13 C 3.981796 3.716316 4.514356 0.037527 39.050056 0.53671003E+03 0.13218499E+05 10.053347 7.964818 0.478089 2.115321 0.999526 29.442142 84.900517 0.561074 0.443244 -1.054217 -0.026181 0.007991 -0.034987 0.044423 -0.011210 -0.072440 -0.073598 -0.015817 -0.481237 -0.200062 0.088503 0.111559 11.304030 7.768621 1.118562 2.312770 8.611076 3.677853 17.532393 -0.010015 14 C 0.099500 1.813223 2.107900 0.045152 40.055485 0.51544905E+03 0.12536922E+05 10.140097 7.749461 0.573859 2.146956 0.999927 28.906714 82.185531 0.576385 0.436907 -1.060577 0.036425 0.011422 0.008363 0.039079 -0.056985 0.009813 -0.011286 -0.270604 0.301666 -0.197273 0.085466 0.111807 11.657484 20.644532 1.421331 -0.207396 7.140088 -0.038810 7.187831 -0.013361 15 C -4.734546 5.232278 5.342655 0.037645 39.048889 0.53669825E+03 0.13218155E+05 10.053233 7.964780 0.478471 2.115440 0.999526 29.441476 84.898837 0.561070 0.443250 -1.054212 0.022236 0.037520 -0.008505 0.044436 -0.086177 0.116586 0.094300 -0.003360 -0.061452 -0.200320 0.088639 0.111681 11.303864 10.963667 2.889516 -4.559687 9.611629 -4.086684 13.336298 -0.009950 16 C -0.955187 -0.502606 2.564386 0.045302 40.052477 0.51539992E+03 0.12535445E+05 10.139605 7.749074 0.573820 2.146957 0.999928 28.905531 82.181585 0.576400 0.436905 -1.060577 0.011748 -0.034566 0.013948 0.039082 0.127401 -0.017237 0.043403 0.158583 0.237467 -0.197397 0.085506 0.111892 11.656933 9.749686 -5.324666 0.454124 18.102824 -1.087501 7.118288 -0.013285 17 C 4.653140 1.927304 6.240695 0.037683 39.045767 0.53664378E+03 0.13216478E+05 10.052676 7.964356 0.478493 2.115469 0.999525 29.440289 84.894330 0.561087 0.443248 -1.054213 -0.017379 -0.040798 0.003241 0.044463 0.037247 0.015979 -0.033609 0.285080 0.292364 -0.200262 0.088546 0.111716 11.303207 7.697814 -2.736766 -0.150150 18.594899 1.413608 7.616908 -0.009924 18 C 8.988406 2.236337 0.240584 0.045309 40.051601 0.51538849E+03 0.12535078E+05 10.139397 7.748955 0.573901 2.146986 0.999928 28.905233 82.180028 0.576409 0.436901 -1.060581 0.003341 0.024461 -0.030289 0.039076 -0.011979 0.055787 0.112034 0.038916 -0.398082 -0.197370 0.085436 0.111934 11.656644 8.107038 1.642984 -3.383758 9.519010 -4.870683 17.343883 -0.013279 19 C 6.569805 1.985842 1.714656 0.037538 39.049046 0.53670191E+03 0.13218176E+05 10.052923 7.964562 0.478221 2.115353 0.999526 29.441946 84.898038 0.561107 0.443223 -1.054236 -0.031020 0.011218 -0.029780 0.044440 0.066578 -0.049723 0.006544 -0.270915 0.242480 -0.200215 0.088635 0.111581 11.303478 18.937337 -2.073729 1.098403 7.885960 -0.136463 7.087137 -0.010012 20 C -5.427117 5.508599 8.086579 0.045121 40.055049 0.51543163E+03 0.12536396E+05 10.139967 7.749283 0.573858 2.146956 0.999927 28.906739 82.185346 0.576396 0.436901 -1.060580 0.021352 0.021497 0.024666 0.039070 -0.063542 -0.056529 -0.138264 0.077530 -0.133622 -0.197200 0.085379 0.111821 11.657397 8.153074 2.126905 2.921224 11.781459 6.141875 15.037657 -0.013362 21 C -1.475194 1.712792 4.269293 0.037600 39.047882 0.53667046E+03 0.13217266E+05 10.052884 7.964466 0.478329 2.115411 0.999526 29.441246 84.896796 0.561094 0.443238 -1.054222 0.026182 -0.007979 0.034981 0.044416 -0.011206 -0.072446 -0.073594 -0.015749 -0.481242 -0.200064 0.088523 0.111541 11.303484 7.768290 1.118490 2.312682 8.610696 3.677659 17.531466 -0.010021 22 C 2.407102 3.615885 6.675749 0.045220 40.055004 0.51543986E+03 0.12536639E+05 10.139938 7.749348 0.573936 2.146985 0.999927 28.906588 82.184885 0.576394 0.436902 -1.060581 -0.036413 -0.011436 -0.008347 0.039069 -0.056968 0.009801 -0.011245 -0.270605 0.301642 -0.197263 0.085505 0.111759 11.657279 20.644120 1.421303 -0.207418 7.139973 -0.038819 7.187745 -0.013393 23 C 7.241148 0.196830 3.440994 0.037657 39.047622 0.53667694E+03 0.13217495E+05 10.053018 7.964630 0.478508 2.115464 0.999526 29.440840 84.896469 0.561074 0.443251 -1.054212 -0.022256 -0.037519 0.008502 0.044444 -0.086169 0.116593 0.094311 -0.003354 -0.061416 -0.200326 0.088637 0.111689 11.303595 10.963450 2.889434 -4.559551 9.611427 -4.086542 13.335907 -0.009923 24 C 3.461789 5.931714 6.219263 0.045334 40.051746 0.51539083E+03 0.12535165E+05 10.139480 7.749011 0.573836 2.146967 0.999928 28.905217 82.180428 0.576402 0.436905 -1.060577 -0.011745 0.034570 -0.013972 0.039093 0.127398 -0.017223 0.043400 0.158602 0.237428 -0.197390 0.085487 0.111903 11.656756 9.749574 -5.324558 0.454110 18.102478 -1.087496 7.118215 -0.013281 25 C -2.146538 3.501804 2.542954 0.037678 39.046977 0.53666431E+03 0.13217111E+05 10.052870 7.964492 0.478461 2.115446 0.999526 29.440892 84.896488 0.561084 0.443246 -1.054214 0.017372 0.040788 -0.003259 0.044453 0.037247 0.015972 -0.033613 0.285051 0.292396 -0.200254 0.088548 0.111706 11.303449 7.697976 -2.736886 -0.150147 18.595347 1.413628 7.617023 -0.009950 26 C -6.481804 3.192771 8.543065 0.045275 40.052362 0.51539798E+03 0.12535368E+05 10.139522 7.749018 0.573885 2.146976 0.999928 28.905564 82.181214 0.576408 0.436900 -1.060582 -0.003358 -0.024444 0.030288 0.039066 -0.011988 0.055775 0.112034 0.038913 -0.398128 -0.197377 0.085455 0.111922 11.656824 8.107164 1.643039 -3.383854 9.519133 -4.870799 17.344176 -0.013288 27 N -2.956766 3.209037 7.304570 -0.327856 40.631745 0.57156368E+03 0.14130530E+05 9.840244 7.852342 0.274202 2.078206 0.999245 30.036598 83.463709 0.612417 0.404543 -1.091514 -0.048736 0.015415 0.021260 0.055361 0.054483 -0.051233 0.017582 -0.231740 0.243625 -0.179755 0.083525 0.096230 11.048819 19.322762 -0.871785 0.766390 7.058393 0.211565 6.765302 0.049524 28 N -0.572886 4.652240 8.652246 -0.299702 41.417251 0.52605859E+03 0.12700932E+05 9.883003 7.462161 0.494759 2.159447 0.999465 28.865212 78.501688 0.639114 0.396941 -1.099952 -0.013198 0.046538 0.012037 0.049849 -0.050063 -0.056411 -0.117823 0.093920 -0.087983 -0.172814 0.081641 0.091173 11.476669 7.986333 2.419838 3.282353 10.975505 6.920553 15.468170 0.052065 29 N 3.645737 3.435431 3.445386 -0.327822 40.624205 0.57142687E+03 0.14126270E+05 9.838935 7.851283 0.274043 2.078194 0.999242 30.033794 83.452689 0.612474 0.404531 -1.091525 -0.013932 0.026572 0.046552 0.055383 -0.018319 -0.072143 -0.056708 0.004876 -0.430804 -0.179587 0.083515 0.096072 11.047377 7.806987 1.528011 2.568525 8.995952 4.738604 16.339192 0.049590 30 N 1.231978 2.012208 2.130035 -0.299727 41.410268 0.52596942E+03 0.12698135E+05 9.881600 7.461264 0.494874 2.159505 0.999464 28.863163 78.491992 0.639191 0.396913 -1.099981 -0.030577 -0.017292 0.035381 0.049858 -0.058259 0.011477 0.004905 -0.235849 0.245007 -0.172958 0.081740 0.091219 11.474904 21.584478 1.364468 0.052926 6.304266 0.382149 6.535966 0.052168 31 N -4.095371 5.860183 4.613436 -0.327906 40.629495 0.57152863E+03 0.14129449E+05 9.839942 7.852107 0.273334 2.077969 0.999240 30.035528 83.460148 0.612425 0.404544 -1.091513 -0.032786 0.001518 0.044566 0.055347 -0.085727 0.091702 0.090649 -0.012355 -0.055793 -0.179759 0.083691 0.096068 11.048505 9.463868 2.299137 -4.381736 9.425774 -4.533511 14.255874 0.049575 32 N -4.518344 8.297252 2.752269 -0.299784 41.418958 0.52609671E+03 0.12702110E+05 9.883465 7.462539 0.494012 2.159216 0.999463 28.865561 78.503970 0.639083 0.396953 -1.099942 -0.048096 0.013179 0.000306 0.049870 0.108913 -0.022264 0.041719 0.115487 0.246076 -0.173031 0.081636 0.091395 11.477209 8.830928 -5.837305 0.177719 18.943297 -1.272991 6.657401 0.052144 33 N 4.784342 0.784286 6.136521 -0.327934 40.633698 0.57159935E+03 0.14131680E+05 9.840771 7.852731 0.273529 2.078016 0.999240 30.036736 83.465801 0.612383 0.404558 -1.091500 -0.029876 0.040385 0.023219 0.055342 0.028891 -0.001994 -0.028561 0.256806 0.271452 -0.179792 0.083691 0.096101 11.049454 7.744910 -3.711641 -0.176059 18.234068 0.400295 7.169384 0.049682 34 N 5.177435 -1.632805 8.030012 -0.299759 41.416812 0.52606598E+03 0.12701132E+05 9.882961 7.462210 0.494367 2.159330 0.999462 28.864841 78.500283 0.639113 0.396941 -1.099954 0.004294 0.016027 0.047014 0.049856 -0.018900 0.037597 0.091452 0.041753 -0.377803 -0.172982 0.081745 0.091237 11.476561 7.572159 1.682774 -4.111075 9.448566 -5.629862 17.408957 0.052225 35 N 5.463368 2.220071 1.479079 -0.327826 40.625923 0.57146648E+03 0.14127502E+05 9.839294 7.851630 0.274301 2.078283 0.999243 30.034213 83.454757 0.612451 0.404539 -1.091519 0.048744 -0.015348 -0.021268 0.055352 0.054369 -0.051226 0.017537 -0.231761 0.243508 -0.179693 0.083516 0.096177 11.047721 19.320675 -0.871719 0.766321 7.057810 0.211525 6.764679 0.049587 36 N 3.079488 0.776868 0.131403 -0.299709 41.413538 0.52600492E+03 0.12699290E+05 9.882385 7.461723 0.494777 2.159477 0.999464 28.863877 78.496523 0.639141 0.396935 -1.099958 0.013176 -0.046598 -0.012025 0.049896 -0.050100 -0.056429 -0.117871 0.093891 -0.087845 -0.172866 0.081666 0.091200 11.475936 7.985845 2.419681 3.282127 10.974825 6.920049 15.467137 0.052171 37 N -1.139135 1.993677 5.338263 -0.327849 40.629915 0.57152222E+03 0.14129239E+05 9.839862 7.851979 0.273953 2.078121 0.999243 30.036139 83.461457 0.612441 0.404535 -1.091520 0.013963 -0.026520 -0.046583 0.055392 -0.018291 -0.072122 -0.056655 0.004913 -0.431184 -0.179650 0.083525 0.096125 11.048447 7.807708 1.528172 2.568826 8.996804 4.739193 16.340829 0.049528 38 N 1.274624 3.416900 6.653614 -0.299724 41.414220 0.52602662E+03 0.12699886E+05 9.882260 7.461731 0.494854 2.159474 0.999464 28.864585 78.497490 0.639163 0.396920 -1.099974 0.030551 0.017236 -0.035365 0.049811 -0.058198 0.011482 0.004941 -0.235800 0.244980 -0.172907 0.081714 0.091193 11.475690 21.586048 1.364551 0.052922 6.304639 0.382188 6.536382 0.052065 39 N 6.601973 -0.431075 4.170213 -0.327902 40.629532 0.57152890E+03 0.14129445E+05 9.839891 7.852076 0.273458 2.078000 0.999241 30.035611 83.460091 0.612431 0.404541 -1.091517 0.032792 -0.001494 -0.044565 0.055350 -0.085744 0.091728 0.090703 -0.012380 -0.055652 -0.179820 0.083742 0.096079 11.048426 9.463862 2.299119 -4.381713 9.425724 -4.533458 14.255692 0.049681 40 N 7.024946 -2.868144 6.031380 -0.299786 41.417808 0.52608134E+03 0.12701623E+05 9.883199 7.462372 0.494249 2.159298 0.999463 28.865329 78.502526 0.639098 0.396947 -1.099948 0.048040 -0.013214 -0.000330 0.049826 0.108890 -0.022269 0.041715 0.115683 0.245914 -0.173031 0.081693 0.091338 11.476860 8.830719 -5.837115 0.177722 18.942617 -1.272977 6.657244 0.052226 41 N -2.277740 4.644822 2.647128 -0.327934 40.633152 0.57159056E+03 0.14131412E+05 9.840709 7.852679 0.273429 2.077992 0.999239 30.036513 83.465108 0.612384 0.404559 -1.091499 0.029891 -0.040366 -0.023227 0.055339 0.028910 -0.001985 -0.028552 0.256664 0.271491 -0.179732 0.083642 0.096090 11.049399 7.744910 -3.711662 -0.176046 18.233973 0.400264 7.169314 0.049578 42 N -2.670833 7.061913 0.753637 -0.299761 41.418061 0.52608273E+03 0.12701661E+05 9.883244 7.462386 0.494116 2.159243 0.999462 28.865117 78.501883 0.639097 0.396947 -1.099948 -0.004343 -0.016065 -0.047043 0.049900 -0.018904 0.037567 0.091375 0.041791 -0.378051 -0.172981 0.081685 0.091296 11.476933 7.572413 1.682878 -4.111279 9.448859 -5.630093 17.409526 0.052144 43 O -1.174429 4.923506 5.693561 -0.635590 29.200093 0.56781179E+03 0.13857844E+05 7.489157 7.363517 0.387856 2.143929 0.997539 29.157658 77.594929 0.700838 0.358094 -1.138043 0.024281 0.042191 -0.003628 0.048813 -0.037303 -0.002620 0.031020 0.078116 0.090629 -0.076485 0.024707 0.051777 7.514885 8.293867 0.103135 2.158821 6.276695 -0.143999 7.974092 0.327159 44 O 3.681031 0.505602 3.090088 -0.635663 29.198998 0.56778205E+03 0.13857003E+05 7.489191 7.363523 0.387224 2.143766 0.997534 29.156116 77.591713 0.700806 0.358114 -1.138022 -0.024377 -0.042265 0.003586 0.048923 -0.037215 -0.002482 0.030954 0.078079 0.090509 -0.076395 0.024824 0.051571 7.514928 8.293947 0.103146 2.158905 6.276685 -0.143994 7.974151 0.327026 45 O 5.627297 5.448551 1.833938 -0.636031 29.213195 0.56813735E+03 0.13867566E+05 7.490177 7.364443 0.389410 2.144214 0.997546 29.170427 77.630038 0.700973 0.357979 -1.138152 -0.029765 0.014185 -0.036274 0.049020 -0.002068 -0.061111 0.011715 -0.045552 -0.037797 -0.076105 0.025019 0.051086 7.515947 6.499134 1.142811 -0.143477 9.547035 -1.203893 6.501671 0.325854 46 O -3.120695 -0.019443 6.949711 -0.635558 29.199561 0.56779319E+03 0.13857272E+05 7.488827 7.363101 0.388442 2.144086 0.997541 29.158485 77.596713 0.700900 0.358066 -1.138066 0.029729 -0.014043 0.036152 0.048867 -0.002441 -0.061667 0.012063 -0.045281 -0.037284 -0.076548 0.024562 0.051986 7.514592 6.497938 1.142560 -0.143461 9.545314 -1.203707 6.500523 0.327251 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 16.002845 The total net atomic charge of the unit cell is 0.000001 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= 24398 The rms potential error without charges in kcal/mol is= 3.67947 The rms potential error with partial charges in kcal/mol is= 1.06451 The RRMSE value at monopole order= 0.28931 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.05126 The RRMSE value at monopole order with cloud penetration is= 0.28571 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.87726 The RRMSE value at dipole order= 0.23842 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.86305 The RRMSE value at dipole order with cloud penetration= 0.23456 ****************************************************** 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.