60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.341000 0.000000 0.000000 }, { -3.504579 9.221505 0.000000 }, { -1.654134 -1.487496 11.196134 }] Sm 4.595881 4.310323 5.429789 2.073904 Sm -0.413594 3.423686 5.766345 2.073904 H 2.548574 3.523198 0.863222 0.112611 H 0.813886 1.205767 9.900741 0.146592 H 4.422607 -0.447180 10.424720 0.130652 H 6.183253 1.891550 1.337938 0.114588 H 4.301695 1.568108 8.075771 0.136863 H 6.764699 -0.820976 5.998889 0.135012 H -0.202582 6.960823 7.444309 0.145686 H 1.633713 4.210811 10.332912 0.112611 H 3.368401 6.528242 1.295393 0.146592 H -0.240320 8.181189 0.771414 0.130652 H -2.000966 5.842459 9.858196 0.114588 H -0.119408 6.165901 3.120363 0.136863 H 0.922167 -0.666520 5.197245 0.135012 H 4.384869 0.773186 3.751825 0.145686 C 4.481665 3.443600 2.676996 0.591699 C 4.411556 2.846898 1.337938 -0.053355 C 3.271431 3.044963 0.527338 -0.082977 C 1.559858 1.049202 10.433677 -0.208820 C 2.607005 0.317824 9.955602 0.282899 C 3.721617 0.069130 10.751647 -0.230540 C 5.435535 2.068283 0.812839 -0.073648 C 3.668361 -0.334643 7.925743 0.283757 C 4.512148 0.732020 7.726452 -0.232162 C 5.664187 0.552568 7.008780 0.016000 C 5.966563 -0.691227 6.459050 -0.143474 C 1.557381 7.483367 6.606839 -0.007429 C 0.404330 7.658595 7.342425 -0.213121 C 6.613088 1.687501 6.746790 0.644282 C 1.861574 6.159079 5.961941 0.670385 C -0.299378 4.290409 8.519138 0.591699 C -0.229269 4.887111 9.858196 -0.053355 C 0.910856 4.689046 10.668796 -0.082976 C 2.622429 6.684807 0.762457 -0.208820 C 1.575282 7.416185 1.240532 0.282899 C 0.460670 7.664879 0.444487 -0.230539 C -1.253248 5.665726 10.383295 -0.073647 C 0.513926 8.068652 3.270391 0.283757 C -0.329861 7.001989 3.469682 -0.232162 C -1.481900 7.181441 4.187354 0.016000 C -1.784276 8.425236 4.737084 -0.143474 C 2.624906 0.250642 4.589295 -0.007429 C 3.777957 0.075414 3.853709 -0.213120 C -2.430801 6.046508 4.449344 0.644283 C 2.320713 1.574930 5.234193 0.670385 O 5.456503 3.142462 3.430495 -0.663780 O 3.588860 4.231110 3.093492 -0.622343 O -1.477009 1.477844 6.846436 -0.606059 O 6.168245 2.816812 6.429940 -0.744902 O 3.002346 6.002618 5.473790 -0.670557 O 0.961146 5.291335 5.961941 -0.704888 O 2.487516 -0.185057 8.666927 -0.226879 O -1.274216 4.591547 7.765639 -0.663780 O 0.593427 3.502899 8.102642 -0.622343 O 5.659296 6.256165 4.349698 -0.606059 O -1.985958 4.917197 4.766194 -0.744903 O 1.179941 1.731391 5.722344 -0.670557 O 3.221141 2.442674 5.234193 -0.704888 O 1.694771 7.919066 2.529207 -0.226878 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 4.595881 4.310323 5.429789 2.073904 123.302607 0.28095797E+04 0.93956330E+05 16.205359 14.125721 2.454003 2.464146 0.999682 80.040453 189.029343 0.687718 0.266325 -1.333893 0.009421 -0.018076 -0.022199 0.030138 0.041205 0.038969 0.023230 0.009864 0.111010 -0.060971 -0.014450 0.075421 18.345669 19.812102 0.677958 0.664519 21.097893 -0.058819 14.127012 0.000071 2 Sm -0.413594 3.423686 5.766345 2.073904 123.302621 0.28095800E+04 0.93956344E+05 16.205360 14.125722 2.454003 2.464146 0.999682 80.040455 189.029352 0.687718 0.266325 -1.333893 -0.009421 0.018076 0.022199 0.030138 0.041205 0.038968 0.023230 0.009864 0.111010 -0.060971 -0.014450 0.075421 18.345671 19.812105 0.677960 0.664518 21.097895 -0.058819 14.127013 0.000071 3 H 2.548574 3.523198 0.863222 0.112611 1.193119 0.89668120E+01 0.89742556E+02 1.795080 1.704198 -1.088442 2.363244 0.996657 3.459768 9.488584 0.503863 1.214600 -0.724918 -0.032890 0.020261 0.013056 0.040777 -0.007713 0.001640 0.005040 0.027265 -0.002302 -0.017004 0.000952 0.016052 1.825429 1.941560 -0.460282 -0.225551 1.827588 0.207727 1.707138 0.000044 4 H 0.813886 1.205767 9.900741 0.146592 1.031763 0.73549537E+01 0.70320038E+02 1.662249 1.568630 -0.908943 2.472845 0.999043 3.201132 8.688162 0.510640 1.254563 -0.716343 -0.029698 0.009761 -0.021671 0.038038 -0.009039 0.005261 0.006481 0.020077 0.008362 -0.017969 0.005007 0.012961 1.692864 1.912273 -0.222873 0.407511 1.449157 -0.085470 1.717163 0.000029 5 H 4.422607 -0.447180 10.424720 0.130652 1.111348 0.84009436E+01 0.82942080E+02 1.739933 1.672125 -0.926306 2.449110 0.998877 3.337884 9.172147 0.497071 1.248074 -0.718081 0.030332 -0.021400 -0.004104 0.037347 -0.011256 0.004966 0.007283 0.021135 -0.009816 -0.018689 0.001460 0.017228 1.753919 1.795819 -0.345990 -0.288134 1.693459 0.214926 1.772480 0.000043 6 H 6.183253 1.891550 1.337938 0.114588 1.139682 0.85605869E+01 0.84250441E+02 1.711522 1.643643 -0.867331 2.467987 0.999056 3.304020 8.834363 0.525890 1.183431 -0.733449 0.031710 -0.010239 0.021316 0.039557 -0.012112 0.003784 0.004462 0.017693 -0.006754 -0.016204 -0.000025 0.016229 1.714126 1.871314 -0.107712 0.376238 1.442182 -0.037367 1.828882 0.000061 7 H 4.301695 1.568108 8.075771 0.136863 1.139191 0.88488582E+01 0.89348430E+02 1.834824 1.768868 -1.127720 2.362555 0.996138 3.497373 10.024282 0.457480 1.325973 -0.700627 -0.008312 0.031782 0.012381 0.035107 -0.000673 -0.002358 0.012279 -0.001084 -0.033228 -0.017617 0.004770 0.012848 1.849277 1.611528 -0.146705 -0.182258 2.210022 0.253933 1.726281 0.000044 8 H 6.764699 -0.820976 5.998889 0.135012 1.024059 0.75448209E+01 0.73416078E+02 1.718183 1.639708 -1.103248 2.373261 0.997360 3.451884 9.804577 0.471030 1.336335 -0.697251 0.035784 -0.006472 -0.021612 0.042302 0.000623 -0.010627 0.001609 0.014633 -0.001315 -0.009167 -0.005740 0.014907 1.744586 2.090037 -0.056315 -0.336051 1.588112 0.110196 1.555610 0.000033 9 H -0.202582 6.960823 7.444309 0.145686 0.963350 0.70910347E+01 0.68920199E+02 1.733704 1.652007 -1.396173 2.240725 0.992998 3.716337 11.055631 0.436640 1.443264 -0.674221 -0.023335 -0.027380 0.001932 0.036026 0.003975 -0.003774 -0.000116 0.007119 -0.022270 -0.008424 -0.001341 0.009765 1.772517 1.671536 0.398065 -0.120101 2.108338 -0.073274 1.537676 0.000010 10 H 1.633713 4.210811 10.332912 0.112611 1.193120 0.89668192E+01 0.89742649E+02 1.795081 1.704199 -1.088442 2.363245 0.996657 3.459769 9.488589 0.503863 1.214601 -0.724918 0.032890 -0.020261 -0.013056 0.040777 -0.007713 0.001640 0.005040 0.027265 -0.002302 -0.017004 0.000952 0.016052 1.825430 1.941561 -0.460282 -0.225551 1.827589 0.207727 1.707139 0.000044 11 H 3.368401 6.528242 1.295393 0.146592 1.031763 0.73549561E+01 0.70320072E+02 1.662250 1.568631 -0.908944 2.472844 0.999043 3.201132 8.688165 0.510639 1.254563 -0.716343 0.029698 -0.009761 0.021671 0.038038 -0.009039 0.005261 0.006481 0.020077 0.008362 -0.017969 0.005007 0.012961 1.692865 1.912275 -0.222873 0.407511 1.449158 -0.085470 1.717164 0.000029 12 H -0.240320 8.181189 0.771414 0.130652 1.111349 0.84009597E+01 0.82942274E+02 1.739935 1.672126 -0.926307 2.449109 0.998877 3.337887 9.172156 0.497072 1.248074 -0.718081 -0.030332 0.021400 0.004104 0.037348 -0.011256 0.004966 0.007283 0.021135 -0.009816 -0.018689 0.001460 0.017229 1.753921 1.795820 -0.345991 -0.288134 1.693460 0.214926 1.772481 0.000043 13 H -2.000966 5.842459 9.858196 0.114588 1.139684 0.85606074E+01 0.84250702E+02 1.711525 1.643646 -0.867332 2.467987 0.999056 3.304023 8.834377 0.525889 1.183431 -0.733449 -0.031710 0.010239 -0.021316 0.039557 -0.012112 0.003784 0.004462 0.017693 -0.006754 -0.016204 -0.000025 0.016229 1.714129 1.871317 -0.107712 0.376239 1.442184 -0.037367 1.828885 0.000061 14 H -0.119408 6.165901 3.120363 0.136863 1.139189 0.88488433E+01 0.89348238E+02 1.834822 1.768866 -1.127719 2.362556 0.996138 3.497370 10.024270 0.457480 1.325973 -0.700627 0.008312 -0.031782 -0.012381 0.035107 -0.000673 -0.002358 0.012279 -0.001084 -0.033228 -0.017617 0.004770 0.012848 1.849275 1.611526 -0.146705 -0.182258 2.210020 0.253932 1.726279 0.000044 15 H 0.922167 -0.666520 5.197245 0.135012 1.024058 0.75448140E+01 0.73415996E+02 1.718182 1.639707 -1.103247 2.373262 0.997360 3.451882 9.804571 0.471030 1.336335 -0.697251 -0.035784 0.006472 0.021612 0.042302 0.000623 -0.010627 0.001609 0.014633 -0.001315 -0.009167 -0.005740 0.014907 1.744586 2.090037 -0.056315 -0.336051 1.588111 0.110196 1.555609 0.000033 16 H 4.384869 0.773186 3.751825 0.145686 0.963350 0.70910296E+01 0.68920139E+02 1.733703 1.652007 -1.396174 2.240725 0.992998 3.716336 11.055629 0.436640 1.443264 -0.674221 0.023335 0.027380 -0.001932 0.036026 0.003975 -0.003774 -0.000116 0.007119 -0.022270 -0.008424 -0.001341 0.009765 1.772516 1.671536 0.398065 -0.120101 2.108338 -0.073274 1.537676 0.000010 17 C 4.481665 3.443600 2.676996 0.591699 23.026228 0.25535637E+03 0.53273845E+04 7.489450 5.674723 -0.083281 2.020097 0.999653 22.820017 64.598648 0.620819 0.472905 -1.017007 0.010687 0.022696 0.039427 0.046731 0.049649 -0.026245 -0.067322 -0.020792 -0.223011 -0.104331 -0.009275 0.113606 8.729317 6.660564 -1.345458 1.002094 6.789676 2.847601 12.737711 0.000015 18 C 4.411556 2.846898 1.337938 -0.053355 36.829144 0.44859490E+03 0.10552023E+05 9.565611 7.028049 0.071060 2.028238 0.999323 27.438907 77.042038 0.630635 0.412902 -1.074283 0.002754 -0.015665 -0.035582 0.038975 -0.016968 0.010495 0.000489 0.007451 -0.001618 -0.019845 -0.000894 0.020739 11.387226 8.337340 -2.069436 0.759539 8.096775 4.473626 17.727563 0.000023 19 C 3.271431 3.044963 0.527338 -0.082977 31.575497 0.42938464E+03 0.10089352E+05 8.728861 6.971258 -0.043078 1.956951 0.999567 29.349677 85.062154 0.614161 0.424431 -1.056432 0.016279 -0.005501 -0.025286 0.030572 -0.011427 -0.006713 -0.000788 0.010153 -0.034927 -0.014767 -0.004455 0.019222 9.686706 8.245100 -2.237528 1.104216 7.100890 2.423453 13.714129 0.000051 20 C 1.559858 1.049202 10.433677 -0.208820 33.799262 0.43459061E+03 0.10217167E+05 9.020789 6.927141 0.098186 2.003117 0.999446 29.768968 85.605507 0.629212 0.414056 -1.065623 -0.015825 0.028744 0.024791 0.041125 0.000466 0.027109 -0.005708 0.002680 0.010061 -0.026439 -0.002708 0.029146 10.286007 9.483599 -3.334252 -0.673029 7.926696 3.235248 13.447725 0.000062 21 C 2.607005 0.317824 9.955602 0.282899 30.467302 0.35786336E+03 0.80065721E+04 8.684172 6.473159 0.008878 2.027069 0.999757 24.804990 69.360485 0.623491 0.439083 -1.051142 -0.013789 -0.027036 -0.061026 0.068156 0.002949 0.007958 0.023514 -0.005913 0.135815 -0.027430 -0.026367 0.053796 10.356748 8.794558 -3.071975 -1.915516 7.167038 3.474164 15.108649 0.000009 22 C 3.721617 0.069130 10.751647 -0.230540 32.958715 0.46286314E+03 0.11070915E+05 8.885985 7.167296 0.075784 1.984437 0.999563 30.706976 89.494934 0.615298 0.416188 -1.062694 0.014407 0.000421 0.044299 0.046585 -0.027083 -0.009816 0.004194 0.014861 -0.065130 -0.024362 -0.016297 0.040660 9.820812 7.454953 -1.762199 0.080507 6.909389 2.802448 15.098094 0.000040 23 C 5.435535 2.068283 0.812839 -0.073648 30.791952 0.40377003E+03 0.93547383E+04 8.602096 6.774128 -0.021775 1.970648 0.999618 28.916141 83.567879 0.620304 0.426191 -1.053982 -0.019487 -0.009245 -0.019495 0.029073 -0.006213 0.011780 -0.007915 0.012431 -0.044460 -0.020505 -0.001063 0.021568 9.576244 7.502617 -1.951063 -0.410255 7.245653 3.529923 13.980462 0.000068 24 C 3.668361 -0.334643 7.925743 0.283757 30.969117 0.36076160E+03 0.81057807E+04 8.850853 6.539334 -0.009225 2.024820 0.999580 24.850758 70.145816 0.613273 0.444506 -1.045585 -0.067509 0.011373 0.028383 0.074111 -0.007384 -0.026451 0.006106 0.053680 -0.022792 -0.025325 -0.020111 0.045436 10.687751 9.357834 -0.134705 -4.986229 11.279589 2.776354 11.425829 0.000001 25 C 4.512148 0.732020 7.726452 -0.232162 33.047187 0.47352939E+03 0.11435247E+05 9.023954 7.333254 -0.112032 1.927680 0.998745 31.155027 92.407474 0.595566 0.425871 -1.052488 0.024763 0.017300 -0.016983 0.034654 -0.035435 0.032480 0.015600 -0.000265 0.034632 -0.058194 0.018419 0.039775 10.008259 11.174718 1.846423 -4.359899 10.258522 -0.186749 8.591538 0.000053 26 C 5.664187 0.552568 7.008780 0.016000 35.837552 0.41822140E+03 0.96806694E+04 9.450773 6.816800 -0.035956 2.005896 0.998945 26.606743 74.459238 0.635069 0.416664 -1.070297 -0.037516 -0.028595 0.012079 0.048693 -0.017504 0.020037 -0.001990 0.013783 0.014284 -0.025304 -0.004556 0.029860 11.551238 12.555128 4.249002 -3.411079 14.880199 0.189330 7.218386 0.000021 27 C 5.966563 -0.691227 6.459050 -0.143474 33.834518 0.45999383E+03 0.11025728E+05 9.247708 7.286759 -0.079268 1.944902 0.999400 30.248564 89.320903 0.590341 0.432861 -1.048441 -0.016098 0.001665 0.003815 0.016627 -0.017527 0.000063 -0.009296 0.049998 0.103322 -0.048694 0.012952 0.035742 10.495161 9.503804 2.063577 -1.661425 15.479200 2.038824 6.502478 0.000088 28 C 1.557381 7.483367 6.606839 -0.007429 35.713675 0.43855222E+03 0.10293303E+05 9.478820 7.002976 -0.074569 1.985053 0.999091 27.322856 77.507969 0.622297 0.419349 -1.066415 -0.025398 0.046373 0.022370 0.057410 0.013946 -0.005776 -0.010867 0.030335 -0.012630 -0.022449 -0.003312 0.025761 11.502868 9.818968 -0.103592 -3.165403 16.296919 3.700275 8.392717 0.000025 29 C 0.404330 7.658595 7.342425 -0.213121 35.415335 0.49068604E+03 0.11973782E+05 9.573451 7.543988 -0.257319 1.886974 0.997971 31.200300 93.491890 0.577097 0.434940 -1.045356 0.014323 -0.021707 -0.029009 0.038960 0.014178 0.024187 -0.028402 0.025938 0.013483 -0.047106 0.012978 0.034128 11.010347 9.392123 -0.684674 -3.773879 13.682172 3.613577 9.956747 0.000046 30 C 6.613088 1.687501 6.746790 0.644282 23.858920 0.24193889E+03 0.49785211E+04 7.722014 5.566877 -0.111943 2.030782 0.999414 21.894093 61.500803 0.619673 0.480340 -1.013311 0.031678 0.059620 0.007547 0.067934 -0.029866 0.006795 0.069342 -0.026708 0.363536 -0.103476 -0.042642 0.146118 9.370035 11.961120 3.023213 0.059887 11.395784 -1.758664 4.753200 0.000035 31 C 1.861574 6.159079 5.961941 0.670385 22.558365 0.23334469E+03 0.47969765E+04 7.559302 5.567837 -0.332597 1.960744 0.998705 22.250240 64.137942 0.598040 0.498203 -0.996039 0.004976 -0.058668 -0.051699 0.078354 0.008687 0.013173 -0.065505 0.025143 0.296689 -0.088418 -0.034340 0.122758 8.925996 9.619399 -0.401074 -2.141683 11.216221 2.328547 5.942369 0.000044 32 C -0.299378 4.290409 8.519138 0.591699 23.026223 0.25535631E+03 0.53273831E+04 7.489450 5.674723 -0.083281 2.020097 0.999653 22.820015 64.598647 0.620819 0.472905 -1.017007 -0.010687 -0.022696 -0.039427 0.046731 0.049649 -0.026245 -0.067322 -0.020792 -0.223011 -0.104331 -0.009275 0.113606 8.729317 6.660564 -1.345458 1.002094 6.789676 2.847601 12.737710 0.000016 33 C -0.229269 4.887111 9.858196 -0.053355 36.829160 0.44859512E+03 0.10552030E+05 9.565614 7.028051 0.071060 2.028238 0.999323 27.438914 77.042067 0.630635 0.412902 -1.074283 -0.002754 0.015665 0.035582 0.038975 -0.016968 0.010495 0.000490 0.007450 -0.001618 -0.019845 -0.000894 0.020739 11.387229 8.337343 -2.069437 0.759539 8.096777 4.473627 17.727567 0.000023 34 C 0.910856 4.689046 10.668796 -0.082976 31.575483 0.42938440E+03 0.10089345E+05 8.728858 6.971256 -0.043077 1.956951 0.999567 29.349669 85.062126 0.614161 0.424431 -1.056432 -0.016279 0.005500 0.025286 0.030572 -0.011427 -0.006714 -0.000788 0.010153 -0.034927 -0.014767 -0.004455 0.019222 9.686704 8.245099 -2.237528 1.104216 7.100888 2.423452 13.714124 0.000052 35 C 2.622429 6.684807 0.762457 -0.208820 33.799255 0.43459051E+03 0.10217163E+05 9.020787 6.927139 0.098186 2.003117 0.999446 29.768965 85.605490 0.629212 0.414056 -1.065623 0.015825 -0.028744 -0.024791 0.041125 0.000466 0.027109 -0.005708 0.002680 0.010062 -0.026439 -0.002708 0.029147 10.286004 9.483598 -3.334251 -0.673027 7.926693 3.235247 13.447722 0.000061 36 C 1.575282 7.416185 1.240532 0.282899 30.467305 0.35786341E+03 0.80065733E+04 8.684171 6.473158 0.008879 2.027069 0.999757 24.804991 69.360478 0.623491 0.439083 -1.051143 0.013789 0.027036 0.061026 0.068156 0.002949 0.007958 0.023514 -0.005913 0.135816 -0.027430 -0.026367 0.053797 10.356747 8.794557 -3.071975 -1.915515 7.167037 3.474163 15.108647 0.000009 37 C 0.460670 7.664879 0.444487 -0.230539 32.958706 0.46286294E+03 0.11070909E+05 8.885983 7.167294 0.075785 1.984437 0.999563 30.706971 89.494915 0.615299 0.416188 -1.062694 -0.014407 -0.000421 -0.044299 0.046585 -0.027084 -0.009816 0.004193 0.014861 -0.065130 -0.024362 -0.016297 0.040660 9.820810 7.454952 -1.762199 0.080508 6.909388 2.802448 15.098091 0.000040 38 C -1.253248 5.665726 10.383295 -0.073647 30.791947 0.40376993E+03 0.93547358E+04 8.602096 6.774128 -0.021776 1.970648 0.999618 28.916140 83.567885 0.620304 0.426191 -1.053982 0.019487 0.009245 0.019495 0.029073 -0.006213 0.011780 -0.007915 0.012431 -0.044459 -0.020505 -0.001063 0.021568 9.576244 7.502618 -1.951063 -0.410254 7.245652 3.529922 13.980462 0.000068 39 C 0.513926 8.068652 3.270391 0.283757 30.969119 0.36076166E+03 0.81057821E+04 8.850853 6.539334 -0.009225 2.024820 0.999580 24.850759 70.145818 0.613273 0.444506 -1.045585 0.067509 -0.011374 -0.028382 0.074111 -0.007384 -0.026451 0.006106 0.053680 -0.022792 -0.025325 -0.020111 0.045436 10.687751 9.357833 -0.134706 -4.986229 11.279589 2.776354 11.425830 0.000001 40 C -0.329861 7.001989 3.469682 -0.232162 33.047170 0.47352914E+03 0.11435238E+05 9.023950 7.333251 -0.112031 1.927681 0.998745 31.155014 92.407413 0.595566 0.425871 -1.052488 -0.024763 -0.017300 0.016982 0.034654 -0.035435 0.032480 0.015600 -0.000265 0.034631 -0.058194 0.018419 0.039775 10.008254 11.174711 1.846422 -4.359896 10.258517 -0.186749 8.591534 0.000053 41 C -1.481900 7.181441 4.187354 0.016000 35.837532 0.41822119E+03 0.96806630E+04 9.450769 6.816798 -0.035954 2.005896 0.998945 26.606734 74.459198 0.635069 0.416664 -1.070297 0.037516 0.028595 -0.012079 0.048693 -0.017504 0.020037 -0.001990 0.013783 0.014285 -0.025304 -0.004556 0.029860 11.551232 12.555121 4.248999 -3.411076 14.880191 0.189330 7.218383 0.000021 42 C -1.784276 8.425236 4.737084 -0.143474 33.834497 0.45999354E+03 0.11025719E+05 9.247703 7.286755 -0.079267 1.944902 0.999400 30.248553 89.320850 0.590341 0.432860 -1.048441 0.016098 -0.001666 -0.003815 0.016627 -0.017527 0.000064 -0.009296 0.049998 0.103323 -0.048694 0.012952 0.035742 10.495154 9.503800 2.063575 -1.661425 15.479189 2.038822 6.502475 0.000088 43 C 2.624906 0.250642 4.589295 -0.007429 35.713691 0.43855248E+03 0.10293311E+05 9.478822 7.002978 -0.074569 1.985053 0.999091 27.322865 77.508000 0.622297 0.419349 -1.066415 0.025398 -0.046373 -0.022370 0.057410 0.013946 -0.005776 -0.010868 0.030335 -0.012630 -0.022449 -0.003312 0.025761 11.502871 9.818971 -0.103593 -3.165404 16.296922 3.700276 8.392719 0.000026 44 C 3.777957 0.075414 3.853709 -0.213120 35.415333 0.49068603E+03 0.11973781E+05 9.573449 7.543987 -0.257319 1.886974 0.997971 31.200299 93.491881 0.577097 0.434940 -1.045356 -0.014323 0.021708 0.029009 0.038960 0.014178 0.024186 -0.028402 0.025938 0.013483 -0.047106 0.012978 0.034127 11.010345 9.392121 -0.684674 -3.773879 13.682169 3.613577 9.956746 0.000046 45 C -2.430801 6.046508 4.449344 0.644283 23.858899 0.24193867E+03 0.49785152E+04 7.722009 5.566874 -0.111942 2.030783 0.999414 21.894079 61.500752 0.619673 0.480340 -1.013311 -0.031678 -0.059620 -0.007547 0.067934 -0.029866 0.006795 0.069342 -0.026709 0.363537 -0.103476 -0.042642 0.146118 9.370029 11.961112 3.023210 0.059888 11.395776 -1.758663 4.753198 0.000036 46 C 2.320713 1.574930 5.234193 0.670385 22.558362 0.23334466E+03 0.47969757E+04 7.559301 5.567837 -0.332596 1.960744 0.998705 22.250238 64.137932 0.598040 0.498203 -0.996039 -0.004976 0.058668 0.051699 0.078354 0.008687 0.013173 -0.065505 0.025143 0.296690 -0.088418 -0.034340 0.122758 8.925995 9.619398 -0.401074 -2.141683 11.216218 2.328547 5.942369 0.000044 47 O 5.456503 3.142462 3.430495 -0.663780 38.285938 0.63615132E+03 0.15966764E+05 9.053307 7.852165 0.312907 2.113016 0.997346 29.824730 80.384469 0.671429 0.363454 -1.134278 0.002474 -0.019672 -0.071223 0.073932 0.043252 0.038359 -0.063886 -0.005280 -0.051286 -0.099399 0.034222 0.065177 9.956999 10.097924 0.350105 4.218717 7.305187 0.337100 12.467886 0.000055 48 O 3.588860 4.231110 3.093492 -0.622343 35.804710 0.58832582E+03 0.14450468E+05 8.577548 7.504976 0.529094 2.195735 0.998049 28.805360 76.279983 0.694592 0.359015 -1.140147 -0.005800 -0.001305 -0.063262 0.063540 -0.009972 -0.063090 -0.006990 -0.073835 -0.199054 -0.106188 0.034750 0.071438 9.286152 8.495044 -3.308933 -1.524725 9.771507 2.206639 9.591904 0.000044 49 O -1.477009 1.477844 6.846436 -0.606059 35.931340 0.51470686E+03 0.12198195E+05 8.565359 6.931495 0.642153 2.245906 0.998599 27.798482 71.759967 0.738321 0.350046 -1.150062 -0.009927 -0.046262 0.066533 0.081642 -0.036515 0.020933 0.049285 0.136915 0.067883 -0.110049 0.041315 0.068734 9.921232 16.914945 1.578615 0.669441 7.378564 -0.209473 5.470186 0.000065 50 O 6.168245 2.816812 6.429940 -0.744902 48.289057 0.75845877E+03 0.19926256E+05 10.606063 8.626415 0.051240 2.006267 0.997950 31.757104 88.061610 0.633654 0.367926 -1.128879 0.038933 -0.067557 0.055259 0.095568 -0.021756 0.017330 0.016417 -0.109627 0.271770 -0.106335 0.011668 0.094667 12.077084 10.854632 -1.110474 2.235888 16.946119 -3.965563 8.430500 0.000069 51 O 3.002346 6.002618 5.473790 -0.670557 47.976260 0.66494254E+03 0.16901892E+05 10.619061 8.085460 0.105583 2.053893 0.995795 29.857175 81.403237 0.653579 0.368686 -1.128441 -0.075371 0.085820 -0.078048 0.138338 -0.005408 -0.025430 -0.040132 0.070136 0.146853 -0.074872 0.004134 0.070738 12.659758 18.581341 -5.190674 -5.017353 10.804520 2.467237 8.593414 0.000073 52 O 0.961146 5.291335 5.961941 -0.704888 49.841264 0.79777099E+03 0.21244288E+05 10.881143 8.921639 -0.119671 1.958991 0.996565 31.407523 87.936188 0.614752 0.374147 -1.123164 0.040542 0.090442 0.039909 0.106847 0.035650 0.015477 -0.054354 0.040197 0.187420 -0.091829 0.007553 0.084275 12.280860 12.871287 6.150952 -0.835629 16.239720 -0.426900 7.731575 0.000051 53 O 2.487516 -0.185057 8.666927 -0.226879 27.179223 0.31714343E+03 0.66734153E+04 7.262062 5.456620 0.565190 2.317574 0.999181 22.426931 54.935947 0.826782 0.352065 -1.145946 0.118618 0.040218 0.048275 0.134231 -0.033541 -0.082395 0.068587 0.063961 0.257887 -0.100400 -0.057610 0.158010 8.870589 7.260222 -1.235657 -3.848288 5.474336 2.927907 13.877207 0.000046 54 O -1.274216 4.591547 7.765639 -0.663780 38.285937 0.63615131E+03 0.15966764E+05 9.053307 7.852165 0.312907 2.113016 0.997346 29.824728 80.384464 0.671429 0.363454 -1.134278 -0.002474 0.019672 0.071223 0.073932 0.043252 0.038359 -0.063886 -0.005280 -0.051286 -0.099399 0.034222 0.065177 9.956999 10.097925 0.350105 4.218717 7.305187 0.337101 12.467886 0.000055 55 O 0.593427 3.502899 8.102642 -0.622343 35.804721 0.58832604E+03 0.14450475E+05 8.577550 7.504978 0.529092 2.195735 0.998049 28.805363 76.279997 0.694592 0.359015 -1.140147 0.005800 0.001306 0.063262 0.063540 -0.009972 -0.063090 -0.006990 -0.073835 -0.199054 -0.106188 0.034750 0.071438 9.286154 8.495047 -3.308934 -1.524725 9.771510 2.206640 9.591906 0.000044 56 O 5.659296 6.256165 4.349698 -0.606059 35.931314 0.51470644E+03 0.12198182E+05 8.565354 6.931492 0.642155 2.245907 0.998599 27.798475 71.759936 0.738321 0.350046 -1.150062 0.009927 0.046262 -0.066533 0.081642 -0.036515 0.020933 0.049285 0.136915 0.067883 -0.110049 0.041315 0.068734 9.921226 16.914933 1.578612 0.669441 7.378560 -0.209473 5.470184 0.000065 57 O -1.985958 4.917197 4.766194 -0.744903 48.289060 0.75845888E+03 0.19926260E+05 10.606063 8.626415 0.051240 2.006267 0.997950 31.757108 88.061617 0.633654 0.367926 -1.128879 -0.038933 0.067557 -0.055259 0.095568 -0.021756 0.017330 0.016417 -0.109627 0.271771 -0.106335 0.011668 0.094667 12.077083 10.854632 -1.110474 2.235888 16.946117 -3.965562 8.430500 0.000069 58 O 1.179941 1.731391 5.722344 -0.670557 47.976258 0.66494248E+03 0.16901890E+05 10.619061 8.085459 0.105584 2.053893 0.995795 29.857174 81.403233 0.653579 0.368686 -1.128441 0.075370 -0.085820 0.078048 0.138338 -0.005408 -0.025430 -0.040132 0.070136 0.146853 -0.074872 0.004134 0.070738 12.659758 18.581342 -5.190674 -5.017353 10.804519 2.467236 8.593414 0.000073 59 O 3.221141 2.442674 5.234193 -0.704888 49.841253 0.79777079E+03 0.21244281E+05 10.881142 8.921639 -0.119672 1.958991 0.996565 31.407518 87.936173 0.614752 0.374147 -1.123164 -0.040542 -0.090442 -0.039909 0.106847 0.035650 0.015477 -0.054354 0.040197 0.187420 -0.091829 0.007553 0.084275 12.280859 12.871285 6.150951 -0.835629 16.239717 -0.426900 7.731575 0.000050 60 O 1.694771 7.919066 2.529207 -0.226878 27.179213 0.31714329E+03 0.66734117E+04 7.262060 5.456619 0.565190 2.317574 0.999181 22.426926 54.935933 0.826782 0.352065 -1.145946 -0.118618 -0.040218 -0.048274 0.134231 -0.033541 -0.082395 0.068587 0.063961 0.257887 -0.100400 -0.057610 0.158010 8.870586 7.260220 -1.235657 -3.848286 5.474335 2.927906 13.877204 0.000046 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.002641 The total net atomic charge of the unit cell is -0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 27314 The rms potential error without charges in kcal/mol is= 7.75387 The rms potential error with partial charges in kcal/mol is= 2.18321 The RRMSE value at monopole order= 0.28156 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.18531 The RRMSE value at monopole order with cloud penetration is= 0.28183 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56785 The RRMSE value at dipole order= 0.07323 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55553 The RRMSE value at dipole order with cloud penetration= 0.07165 ****************************************************** 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.