74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.885600 0.000000 0.000000 }, { 2.711011 11.363798 0.000000 }, { 0.704619 5.261500 12.348304 }] Dy 10.887540 16.305834 12.295700 2.174388 Dy 2.413690 0.319464 0.052604 2.174388 H 11.168025 7.191027 6.875536 0.075313 H 10.601726 6.842286 9.041428 0.118961 H 7.368103 9.151953 8.407960 0.133115 H 8.978015 9.465535 4.220650 0.133519 H 5.776573 11.783727 3.620523 0.121221 H 5.244246 11.540587 5.855566 0.089965 H 9.573683 12.652940 5.476473 0.086792 H 10.194421 12.054448 3.362443 0.114474 H 1.253818 2.157181 4.195954 0.133754 H 2.133205 9.434271 5.472768 0.075313 H 2.699504 9.783012 3.306876 0.118961 H 5.933127 7.473345 3.940344 0.133116 H 4.323215 7.159763 8.127654 0.133519 H 7.524657 4.841571 8.727781 0.121221 H 8.056984 5.084711 6.492738 0.089965 H 3.727547 3.972358 6.871831 0.086792 H 3.106809 4.570850 8.985861 0.114474 H 12.047412 14.468117 8.152350 0.133754 C 8.401430 7.737827 10.391098 0.604076 C 10.399271 7.600558 7.196592 0.089779 C 10.070139 7.375121 8.494398 -0.173194 C 8.906091 7.972897 8.977217 0.029014 C 8.156930 8.753830 8.119010 -0.190357 C 8.601929 8.930402 6.821203 0.169041 C 7.810850 9.786963 5.844452 0.178448 C 8.209742 9.890427 4.524419 -0.168487 C 7.432147 10.645413 3.677325 -0.002750 C 6.317392 11.270483 4.176196 -0.154843 C 6.007424 11.126321 5.523396 0.082964 C 7.757484 10.805607 2.226399 0.724714 C 9.879175 0.978254 2.141196 0.705162 C 10.448731 12.824355 5.214689 0.099169 C 10.803368 12.467461 3.931700 -0.153796 C 12.112146 12.741817 3.516797 0.004627 C 0.372854 1.972002 4.428102 -0.174810 C 12.500688 13.647722 5.680220 0.167982 C 4.899800 8.887471 1.957206 0.604076 C 2.901959 9.024740 5.151712 0.089779 C 3.231091 9.250177 3.853906 -0.173193 C 4.395139 8.652401 3.371087 0.029014 C 5.144300 7.871468 4.229294 -0.190357 C 4.699301 7.694896 5.527101 0.169041 C 5.490380 6.838335 6.503852 0.178448 C 5.091488 6.734871 7.823885 -0.168487 C 5.869083 5.979885 8.670979 -0.002750 C 6.983838 5.354815 8.172108 -0.154843 C 7.293806 5.498977 6.824908 0.082964 C 5.543746 5.819691 10.121905 0.724715 C 3.422055 15.647044 10.207108 0.705162 C 2.852499 3.800943 7.133615 0.099169 C 2.497862 4.157837 8.416604 -0.153796 C 1.189084 3.883481 8.831507 0.004627 C 12.928376 14.653296 7.920202 -0.174809 C 0.800542 2.977576 6.668084 0.167982 N 9.713069 8.353271 6.349498 -0.302639 N 6.773195 10.407867 6.365551 -0.271256 N 11.229720 13.399945 6.098827 -0.275977 N 3.588161 8.272027 5.998806 -0.302639 N 6.528035 6.217431 5.982753 -0.271257 N 2.071510 3.225353 6.249477 -0.275977 O 7.496977 8.432214 10.823288 -0.544807 O 9.009182 6.790153 11.023331 -0.751018 O 6.896533 11.336710 1.496614 -0.757995 O 8.894188 10.494519 1.851011 -0.711812 O 1.210938 1.125512 1.921396 -0.661755 O 11.768244 11.891572 1.337321 -0.740984 O 5.804253 8.193084 1.525016 -0.544806 O 4.292048 9.835145 1.324973 -0.751018 O 6.404697 5.288588 10.851690 -0.757995 O 4.407042 6.130779 10.497293 -0.711812 O 12.090292 15.499786 10.426908 -0.661755 O 1.532986 4.733726 11.010983 -0.740984 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 Dy 10.887540 16.305834 12.295700 2.174388 84.434045 0.15363737E+04 0.43883501E+05 12.501013 10.227664 3.207704 2.794269 0.996725 66.780439 142.564620 0.839875 0.255321 -1.357208 0.011800 0.003227 -0.004774 0.013132 -0.048613 0.084885 0.042129 -0.163764 -0.251030 -0.163404 0.024484 0.138920 15.141048 15.280871 1.015828 0.337748 8.960890 -1.721956 21.181383 0.000020 2 Dy 2.413690 0.319464 0.052604 2.174388 84.434055 0.15363740E+04 0.43883510E+05 12.501014 10.227665 3.207702 2.794269 0.996725 66.780439 142.564625 0.839874 0.255321 -1.357208 -0.011801 -0.003227 0.004774 0.013132 -0.048613 0.084885 0.042129 -0.163765 -0.251030 -0.163404 0.024484 0.138920 15.141050 15.280873 1.015829 0.337747 8.960892 -1.721957 21.181385 0.000020 3 H 11.168025 7.191027 6.875536 0.075313 1.333516 0.95791414E+01 0.98375850E+02 1.991571 1.798774 -1.198968 2.290763 0.995424 3.845336 11.011626 0.470854 1.266653 -0.710728 0.031814 -0.019436 -0.016265 0.040675 -0.015943 -0.003561 -0.000578 -0.005320 0.032059 -0.021802 0.009047 0.012755 2.105335 2.797308 -0.478186 -0.466046 1.830687 0.062162 1.688009 0.000001 4 H 10.601726 6.842286 9.041428 0.118961 1.106235 0.80554817E+01 0.80089642E+02 1.836242 1.712620 -1.232871 2.298982 0.994434 3.715688 10.848602 0.451190 1.365405 -0.689955 0.018165 -0.017986 0.022159 0.033830 -0.009355 0.000082 -0.006554 0.013156 0.006946 -0.014612 0.003108 0.011505 1.906316 1.887628 -0.429264 0.311310 1.920118 -0.446684 1.911203 0.000003 5 H 7.368103 9.151953 8.407960 0.133115 1.328116 0.10848432E+02 0.11503951E+03 1.990213 1.923414 -1.629331 2.113024 0.991766 3.866992 11.287100 0.451665 1.278821 -0.708366 -0.028228 0.013508 0.017180 0.035700 0.000565 -0.011298 0.010441 0.015813 -0.014810 -0.018266 0.000915 0.017351 1.990917 2.241861 -0.342056 -0.142128 1.852196 -0.055782 1.878694 0.000003 6 H 8.978015 9.465535 4.220650 0.133519 1.229903 0.95103957E+01 0.97763513E+02 1.914889 1.820373 -1.373277 2.234798 0.995346 3.670604 10.611506 0.456010 1.306633 -0.703285 0.026814 -0.016316 -0.018174 0.036270 0.000270 -0.012250 0.011128 0.009341 0.001468 -0.017023 -0.000355 0.017378 1.946812 2.345427 -0.320491 -0.155842 1.734235 -0.063455 1.760775 0.000003 7 H 5.776573 11.783727 3.620523 0.121221 1.086703 0.79844160E+01 0.79451798E+02 1.833484 1.718895 -1.286955 2.274197 0.993920 3.781700 11.157823 0.443566 1.387672 -0.685057 -0.022198 0.020953 -0.021988 0.037620 -0.007446 -0.002099 -0.006936 0.002298 -0.013069 -0.011694 0.001270 0.010424 1.899754 2.039347 -0.432355 0.342996 1.770821 -0.285375 1.889093 0.000001 8 H 5.244246 11.540587 5.855566 0.089965 1.245349 0.89258901E+01 0.90172226E+02 1.926513 1.756973 -0.958233 2.419344 0.997200 3.639488 10.377964 0.467493 1.296911 -0.705687 -0.037725 0.016589 0.019084 0.045416 -0.012085 -0.008442 -0.001228 0.017260 0.029479 -0.020614 0.003450 0.017164 2.030648 2.472713 -0.650026 -0.322489 1.992237 0.231118 1.626995 0.000001 9 H 9.573683 12.652940 5.476473 0.086792 1.208383 0.84897748E+01 0.84004009E+02 1.831456 1.670213 -0.791399 2.495173 0.999318 3.467368 9.525193 0.502370 1.232193 -0.720690 -0.041841 -0.006142 0.016591 0.045428 0.003278 -0.007248 0.003763 0.024990 0.012682 -0.016189 0.000996 0.015193 1.920816 2.676589 0.346585 -0.281516 1.588768 0.007953 1.497092 -0.000001 10 H 10.194421 12.054448 3.362443 0.114474 1.139250 0.81827378E+01 0.81582080E+02 1.850472 1.706243 -1.455237 2.183171 0.992653 3.852318 11.221740 0.460464 1.334180 -0.694741 -0.024301 -0.015905 -0.017227 0.033768 0.002157 0.003160 0.002333 0.015620 -0.016968 -0.007738 -0.003888 0.011626 1.939891 2.182977 0.447535 0.440749 1.693124 0.336675 1.943572 0.000002 11 H 1.253818 2.157181 4.195954 0.133754 1.267521 0.97560731E+01 0.10067166E+03 1.925766 1.819410 -1.519653 2.168025 0.992661 3.731524 10.717910 0.466505 1.272382 -0.709791 0.031020 0.005032 -0.015703 0.035130 -0.004366 -0.013492 -0.008186 0.008023 -0.007773 -0.018163 0.002617 0.015547 1.968421 2.433359 0.094156 -0.114874 1.688816 0.159386 1.783086 0.000003 12 H 2.133205 9.434271 5.472768 0.075313 1.333517 0.95791424E+01 0.98375865E+02 1.991572 1.798774 -1.198968 2.290763 0.995424 3.845336 11.011627 0.470854 1.266653 -0.710728 -0.031814 0.019436 0.016265 0.040675 -0.015943 -0.003561 -0.000578 -0.005320 0.032059 -0.021802 0.009047 0.012755 2.105335 2.797309 -0.478186 -0.466046 1.830687 0.062162 1.688009 0.000001 13 H 2.699504 9.783012 3.306876 0.118961 1.106235 0.80554818E+01 0.80089647E+02 1.836243 1.712620 -1.232871 2.298982 0.994434 3.715688 10.848604 0.451190 1.365406 -0.689955 -0.018165 0.017986 -0.022159 0.033830 -0.009355 0.000082 -0.006554 0.013156 0.006946 -0.014612 0.003108 0.011505 1.906317 1.887629 -0.429265 0.311310 1.920118 -0.446685 1.911204 0.000003 14 H 5.933127 7.473345 3.940344 0.133116 1.328115 0.10848430E+02 0.11503950E+03 1.990213 1.923414 -1.629330 2.113025 0.991766 3.866992 11.287103 0.451665 1.278821 -0.708366 0.028228 -0.013508 -0.017180 0.035700 0.000565 -0.011299 0.010441 0.015813 -0.014810 -0.018266 0.000915 0.017351 1.990917 2.241861 -0.342056 -0.142128 1.852196 -0.055782 1.878694 0.000002 15 H 4.323215 7.159763 8.127654 0.133519 1.229903 0.95103942E+01 0.97763494E+02 1.914889 1.820373 -1.373277 2.234798 0.995346 3.670604 10.611506 0.456010 1.306633 -0.703285 -0.026814 0.016316 0.018174 0.036270 0.000270 -0.012250 0.011128 0.009341 0.001468 -0.017023 -0.000355 0.017378 1.946812 2.345427 -0.320491 -0.155842 1.734235 -0.063455 1.760775 0.000002 16 H 7.524657 4.841571 8.727781 0.121221 1.086704 0.79844198E+01 0.79451843E+02 1.833484 1.718895 -1.286955 2.274196 0.993920 3.781701 11.157825 0.443566 1.387672 -0.685057 0.022198 -0.020953 0.021988 0.037620 -0.007446 -0.002099 -0.006936 0.002298 -0.013069 -0.011694 0.001270 0.010424 1.899754 2.039348 -0.432355 0.342996 1.770821 -0.285375 1.889093 0.000001 17 H 8.056984 5.084711 6.492738 0.089965 1.245348 0.89258854E+01 0.90172171E+02 1.926513 1.756973 -0.958233 2.419344 0.997200 3.639487 10.377962 0.467493 1.296911 -0.705687 0.037725 -0.016589 -0.019084 0.045416 -0.012085 -0.008442 -0.001228 0.017260 0.029479 -0.020614 0.003450 0.017164 2.030648 2.472712 -0.650026 -0.322489 1.992237 0.231118 1.626995 0.000001 18 H 3.727547 3.972358 6.871831 0.086792 1.208384 0.84897803E+01 0.84004075E+02 1.831457 1.670213 -0.791399 2.495172 0.999318 3.467369 9.525196 0.502370 1.232193 -0.720690 0.041841 0.006142 -0.016591 0.045428 0.003278 -0.007248 0.003763 0.024990 0.012682 -0.016189 0.000996 0.015193 1.920817 2.676590 0.346586 -0.281516 1.588768 0.007953 1.497092 -0.000001 19 H 3.106809 4.570850 8.985861 0.114474 1.139250 0.81827380E+01 0.81582079E+02 1.850471 1.706243 -1.455237 2.183171 0.992653 3.852318 11.221738 0.460464 1.334180 -0.694741 0.024301 0.015905 0.017227 0.033768 0.002157 0.003160 0.002333 0.015620 -0.016968 -0.007737 -0.003888 0.011626 1.939890 2.182976 0.447534 0.440749 1.693124 0.336675 1.943571 0.000002 20 H 12.047412 14.468117 8.152350 0.133754 1.267522 0.97560853E+01 0.10067182E+03 1.925768 1.819412 -1.519654 2.168024 0.992661 3.731526 10.717921 0.466505 1.272383 -0.709791 -0.031020 -0.005032 0.015703 0.035130 -0.004366 -0.013492 -0.008186 0.008023 -0.007773 -0.018163 0.002617 0.015547 1.968423 2.433362 0.094156 -0.114874 1.688818 0.159386 1.783088 0.000003 21 C 8.401430 7.737827 10.391098 0.604076 22.532103 0.26097424E+03 0.54848763E+04 7.430700 5.806613 -0.369390 1.932307 0.998415 22.952955 65.627811 0.601530 0.484484 -1.008924 0.021573 -0.022576 0.065994 0.073008 0.061145 0.073554 0.049415 0.018325 -0.166793 -0.098478 -0.032734 0.131212 8.411201 6.742186 -1.854398 -1.086869 7.334954 -2.199969 11.156461 -0.000000 22 C 10.399271 7.600558 7.196592 0.089779 27.039519 0.33173672E+03 0.73451706E+04 7.976825 6.176673 -0.074492 1.985157 0.999218 26.651824 76.235573 0.641432 0.431268 -1.046891 -0.033531 0.036658 -0.014851 0.051853 0.016467 -0.001117 0.033467 -0.019413 -0.119622 -0.054199 0.005284 0.048916 8.995587 10.391677 -2.951916 -0.966665 7.305813 -2.324346 9.289270 0.000004 23 C 10.070139 7.375121 8.494398 -0.173194 31.570628 0.44677254E+03 0.10627090E+05 8.776718 7.130081 0.055885 1.989189 0.999321 30.120904 88.496622 0.603454 0.426711 -1.052588 -0.014072 0.010336 0.010267 0.020255 0.006893 0.013132 -0.008600 -0.016776 -0.028054 -0.023303 0.006900 0.016404 9.621869 10.000515 -2.633971 -1.336809 7.529202 -2.473578 11.335891 0.000008 24 C 8.906091 7.972897 8.977217 0.029014 33.897596 0.42537119E+03 0.98954078E+04 9.165308 6.894431 0.003555 2.012957 0.999235 26.765290 75.274350 0.628319 0.419044 -1.067972 0.018412 0.012007 -0.037108 0.043130 0.003285 0.018580 0.009294 -0.038501 -0.068101 -0.035827 0.002526 0.033301 10.940186 9.445743 -2.301228 -1.029623 7.964201 -3.972390 15.410614 -0.000000 25 C 8.156930 8.753830 8.119010 -0.190357 34.661376 0.47420634E+03 0.11512752E+05 9.523926 7.458952 -0.400609 1.836456 0.998371 31.538634 95.329612 0.573423 0.439966 -1.038780 0.013790 -0.004914 0.017447 0.022775 0.040953 0.001749 0.046651 -0.029630 -0.105458 -0.064225 -0.011582 0.075807 11.018516 8.930108 -2.453064 0.927754 9.145849 -5.191114 14.979591 0.000006 26 C 8.601929 8.930402 6.821203 0.169041 35.382247 0.39279980E+03 0.90239426E+04 9.713578 6.798047 -0.285734 1.928093 0.999127 26.233633 75.109380 0.604300 0.441193 -1.046548 0.025388 -0.020552 0.004621 0.032989 0.022784 0.026680 0.011592 -0.020225 -0.057425 -0.038396 -0.006035 0.044431 12.343462 11.648778 -4.708781 2.545279 10.855142 -6.266815 14.526467 0.000001 27 C 7.810850 9.786963 5.844452 0.178448 34.329372 0.38813110E+03 0.89017018E+04 9.587513 6.800788 -0.349596 1.913108 0.998885 26.114127 75.024055 0.597641 0.446860 -1.041851 -0.032499 0.011934 -0.007462 0.035416 0.031925 0.019083 0.010779 -0.021630 -0.052030 -0.033116 -0.015375 0.048490 12.129586 11.059746 -4.648939 2.756825 10.714582 -5.933404 14.614430 0.000002 28 C 8.209742 9.890427 4.524419 -0.168487 33.960064 0.44908607E+03 0.10725764E+05 9.328991 7.215272 -0.146060 1.930542 0.998750 30.312456 90.057035 0.589930 0.434717 -1.044793 -0.020627 -0.006393 -0.020698 0.029913 0.035733 -0.002026 0.037899 -0.032776 -0.099575 -0.056289 -0.009747 0.066037 10.866259 9.926968 -2.369225 1.232824 8.160119 -4.525400 14.511689 0.000003 29 C 7.432147 10.645413 3.677325 -0.002750 34.742726 0.41894418E+03 0.97072910E+04 9.297423 6.821452 0.140679 2.067373 0.999336 26.534444 74.437549 0.634652 0.416513 -1.069765 -0.015737 -0.021424 0.047852 0.054740 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6.896533 11.336710 1.496614 -0.757995 51.543773 0.78177510E+03 0.20787953E+05 11.220214 8.860489 -0.094850 1.948255 0.997327 32.620915 92.347532 0.611662 0.376587 -1.117307 0.064424 -0.017681 0.110524 0.129146 0.014160 0.046318 0.024302 -0.101205 -0.237755 -0.103891 0.005980 0.097911 13.199844 15.388714 -1.906098 6.132134 7.444350 -3.312375 16.766469 0.000011 66 O 8.894188 10.494519 1.851011 -0.711812 42.287476 0.60703592E+03 0.15104977E+05 9.708015 7.674915 0.311936 2.110711 0.996436 30.192704 81.843701 0.676451 0.363885 -1.130460 -0.062390 -0.041777 0.104846 0.128960 0.019052 0.014143 0.012111 -0.047936 -0.260460 -0.089265 0.013629 0.075636 11.261756 16.512650 0.264707 -4.618510 5.944242 -0.579997 11.328375 0.000012 67 O 1.210938 1.125512 1.921396 -0.661755 37.318641 0.56196801E+03 0.13703974E+05 8.901145 7.376285 0.349894 2.138286 0.996741 29.198959 78.122268 0.691793 0.363074 -1.132120 -0.046498 -0.006147 0.105232 0.115211 -0.014503 0.034586 -0.019183 -0.022187 -0.238600 -0.091122 0.025207 0.065915 9.930539 14.402782 -0.947705 -2.304927 6.427941 0.815927 8.960895 0.000016 68 O 11.768244 11.891572 1.337321 -0.740984 57.480942 0.78718408E+03 0.20908654E+05 12.009287 8.849902 -0.049045 1.969524 0.997317 31.997179 89.698905 0.618051 0.373106 -1.123077 0.085978 0.058905 0.068269 0.124590 -0.000950 0.039090 -0.041333 -0.139893 -0.089820 -0.087018 -0.012375 0.099393 15.127026 15.589938 1.957023 8.756555 7.992638 2.991209 21.798501 0.000005 69 O 5.804253 8.193084 1.525016 -0.544806 27.337683 0.43807560E+03 0.10028669E+05 7.059618 6.412981 0.529371 2.200161 0.998693 27.651259 71.465320 0.759993 0.352048 -1.141933 -0.021801 -0.019658 0.024950 0.038526 0.017964 0.044696 0.086652 0.047619 -0.343962 -0.159228 0.044402 0.114826 7.165996 7.501536 -1.967922 -1.831101 6.902283 1.234131 7.094170 0.000003 70 O 4.292048 9.835145 1.324973 -0.751018 50.531859 0.81013776E+03 0.21646120E+05 10.992059 8.948053 -0.011814 1.980135 0.997143 32.457963 90.884206 0.618522 0.370621 -1.126379 -0.057474 -0.104328 0.079639 0.143283 -0.003411 0.072716 0.019251 -0.068114 -0.144451 -0.106079 0.041680 0.064398 12.846987 9.435372 -3.267041 3.017527 13.281040 -6.687487 15.824550 0.000003 71 O 6.404697 5.288588 10.851690 -0.757995 51.543821 0.78177594E+03 0.20787982E+05 11.220223 8.860495 -0.094851 1.948255 0.997327 32.620926 92.347586 0.611662 0.376587 -1.117307 -0.064424 0.017682 -0.110524 0.129146 0.014160 0.046318 0.024302 -0.101205 -0.237755 -0.103891 0.005980 0.097910 13.199855 15.388727 -1.906100 6.132140 7.444355 -3.312378 16.766483 0.000011 72 O 4.407042 6.130779 10.497293 -0.711812 42.287500 0.60703632E+03 0.15104989E+05 9.708019 7.674918 0.311935 2.110711 0.996436 30.192711 81.843731 0.676451 0.363885 -1.130460 0.062390 0.041777 -0.104846 0.128960 0.019052 0.014143 0.012111 -0.047935 -0.260460 -0.089265 0.013629 0.075636 11.261761 16.512659 0.264708 -4.618513 5.944245 -0.579998 11.328380 0.000011 73 O 12.090292 15.499786 10.426908 -0.661755 37.318670 0.56196854E+03 0.13703990E+05 8.901152 7.376290 0.349893 2.138286 0.996741 29.198963 78.122299 0.691792 0.363074 -1.132120 0.046498 0.006147 -0.105232 0.115211 -0.014503 0.034586 -0.019183 -0.022186 -0.238600 -0.091122 0.025207 0.065915 9.930547 14.402793 -0.947707 -2.304929 6.427945 0.815928 8.960902 0.000016 74 O 1.532986 4.733726 11.010983 -0.740984 57.480929 0.78718387E+03 0.20908647E+05 12.009285 8.849900 -0.049045 1.969524 0.997317 31.997175 89.698888 0.618051 0.373106 -1.123077 -0.085978 -0.058905 -0.068269 0.124590 -0.000950 0.039090 -0.041333 -0.139893 -0.089820 -0.087018 -0.012375 0.099393 15.127023 15.589937 1.957023 8.756554 7.992636 2.991208 21.798496 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000307 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= 94128 The rms potential error without charges in kcal/mol is= 9.37916 The rms potential error with partial charges in kcal/mol is= 1.48680 The RRMSE value at monopole order= 0.15852 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.47812 The RRMSE value at monopole order with cloud penetration is= 0.15760 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60657 The RRMSE value at dipole order= 0.06467 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59543 The RRMSE value at dipole order with cloud penetration= 0.06348 ****************************************************** 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.