46 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.729700 0.000000 0.000000 }, { 0.000000 11.183600 0.000000 }, { -0.532780 -5.591880 10.559837 }] Fe 1.182425 6.511316 0.000000 0.983580 Fe 3.547275 4.672284 0.000000 0.983726 H 2.135122 3.939925 7.524940 0.122147 H 2.817698 4.851403 5.573482 0.110942 H 0.018869 0.899108 7.106770 0.125036 H 4.426648 9.531759 3.034897 0.122155 H 3.744072 -0.740392 4.986355 0.110947 H 1.813201 6.490935 3.453067 0.125032 H 2.061798 1.651795 3.034897 0.122145 H 1.379222 0.740317 4.986355 0.110938 H 4.178051 4.692612 3.453067 0.125031 H -0.229728 -3.940039 7.524940 0.122149 H 0.452848 6.332112 5.573482 0.110944 H 2.383719 -0.899215 7.106770 0.125025 C 2.898925 1.671882 8.781983 0.620281 C 3.376251 2.300410 7.505087 -0.024366 C 2.792809 3.506005 7.041722 -0.108244 C 3.190703 4.040590 5.848671 -0.138496 C 4.171331 3.402013 5.048658 0.080264 C 4.348273 1.666305 6.763153 -0.159644 C 3.662845 7.263735 1.777854 0.620295 C 3.185519 7.892243 3.054750 -0.024376 C 3.768961 9.097832 3.518115 -0.108238 C 3.371067 -1.551201 4.711166 -0.138518 C 2.390439 -2.189791 5.511179 0.080276 C 2.213497 7.258128 3.796684 -0.159641 C 1.297995 3.919838 1.777854 0.620267 C 0.820669 3.291310 3.054750 -0.024361 C 1.404111 2.085715 3.518115 -0.108242 C 1.006217 1.551130 4.711166 -0.138499 C 0.025589 2.189707 5.511179 0.080242 C -0.151353 3.925415 3.796684 -0.159667 C 0.534075 -1.672015 8.781983 0.620268 C 1.011401 -2.300523 7.505087 -0.024378 C 0.427959 -3.506112 7.041722 -0.108236 C 0.825853 7.142921 5.848671 -0.138522 C 1.806481 7.781511 5.048658 0.080259 C 1.983423 -1.666408 6.763153 -0.159656 O 3.645609 0.772269 9.300260 -0.607428 O 1.779379 2.015215 9.232465 -0.512270 O 2.916161 6.364130 1.259577 -0.607429 O 0.052691 7.607075 1.327372 -0.512312 O 0.551311 4.819451 1.259577 -0.607392 O 2.417541 3.576505 1.327372 -0.512327 O 1.280759 -0.772410 9.300260 -0.607405 O 4.144229 -2.015355 9.232465 -0.512303 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 Fe 1.182425 6.511316 0.000000 0.983580 123.341314 0.25496068E+04 0.87938910E+05 20.911683 17.081803 0.228722 1.884626 0.999209 52.011439 149.386656 0.413783 0.429166 -1.120346 -0.000003 0.051029 -0.000023 0.051029 0.000383 -0.044874 -0.000125 -0.142308 0.132195 -0.106556 0.049116 0.057440 25.378942 33.295932 -0.000076 -0.662850 15.253750 0.000010 27.587144 3.829952 2 Fe 3.547275 4.672284 0.000000 0.983726 123.312312 0.25488803E+04 0.87909507E+05 20.911108 17.081427 0.228404 1.884554 0.999212 52.003365 149.370434 0.413704 0.429270 -1.120254 0.000002 -0.051022 -0.000005 0.051022 -0.000401 -0.044758 0.000158 -0.141885 0.132488 -0.106335 0.048854 0.057482 25.378189 33.294737 -0.000124 -0.662794 15.253440 0.000066 27.586391 3.832003 3 H 2.135122 3.939925 7.524940 0.122147 1.074307 0.81340339E+01 0.79728942E+02 1.699492 1.646026 -0.882167 2.470442 0.999024 3.353732 9.207973 0.500262 1.249105 -0.717323 -0.030298 0.021921 0.018146 0.041566 -0.013970 -0.006854 0.001889 -0.000754 -0.000759 -0.014823 -0.001596 0.016418 1.688677 1.800051 -0.251697 -0.292819 1.645985 0.093902 1.619996 0.000037 4 H 2.817698 4.851403 5.573482 0.110942 0.937359 0.66770206E+01 0.63611580E+02 1.667009 1.574650 -1.164227 2.327273 0.994831 3.703262 10.732049 0.461675 1.392568 -0.683654 -0.015916 0.029944 -0.007624 0.034757 -0.007621 -0.007336 -0.003748 -0.004965 0.009975 -0.013608 0.005574 0.008034 1.715280 1.538961 -0.318994 0.085376 2.186438 -0.280827 1.420440 -0.000017 5 H 0.018869 0.899108 7.106770 0.125036 0.862245 0.61828239E+01 0.58146404E+02 1.615254 1.546591 -1.277075 2.287209 0.993504 3.707472 10.896565 0.448926 1.450760 -0.672450 0.018503 -0.028800 0.018309 0.038820 -0.007643 -0.002022 -0.007304 -0.003984 -0.009372 -0.011392 0.000237 0.011155 1.651436 1.518540 -0.254354 0.099076 1.871474 -0.284784 1.564293 -0.000214 6 H 4.426648 9.531759 3.034897 0.122155 1.074296 0.81339489E+01 0.79728090E+02 1.699498 1.646033 -0.882250 2.470409 0.999023 3.353714 9.207994 0.500253 1.249128 -0.717318 0.030291 0.021923 -0.018145 0.041562 0.013971 -0.006853 -0.001887 -0.000759 -0.000756 -0.014824 -0.001593 0.016417 1.688683 1.800053 0.251701 -0.292819 1.645993 -0.093903 1.620002 0.000038 7 H 3.744072 -0.740392 4.986355 0.110947 0.937401 0.66774165E+01 0.63616884E+02 1.667117 1.574740 -1.164467 2.327166 0.994826 3.703488 10.733158 0.461638 1.392645 -0.683638 0.015910 0.029945 0.007617 0.034754 0.007616 -0.007337 0.003748 -0.004961 0.009971 -0.013604 0.005571 0.008033 1.715397 1.539049 0.319037 0.085391 2.186616 0.280870 1.420525 -0.000017 8 H 1.813201 6.490935 3.453067 0.125032 0.862289 0.61832461E+01 0.58151642E+02 1.615334 1.546662 -1.277242 2.287127 0.993501 3.707683 10.897472 0.448906 1.450793 -0.672443 -0.018506 -0.028801 -0.018308 0.038822 0.007639 -0.002019 0.007307 -0.003986 -0.009376 -0.011390 0.000234 0.011156 1.651520 1.518610 0.254380 0.099087 1.871576 0.284814 1.564374 -0.000213 9 H 2.061798 1.651795 3.034897 0.122145 1.074299 0.81339456E+01 0.79727874E+02 1.699487 1.646021 -0.882158 2.470449 0.999024 3.353707 9.207898 0.500261 1.249110 -0.717323 0.030298 -0.021920 -0.018147 0.041566 -0.013970 -0.006854 0.001888 -0.000755 -0.000758 -0.014823 -0.001595 0.016418 1.688672 1.800046 -0.251697 -0.292819 1.645979 0.093903 1.619991 0.000036 10 H 1.379222 0.740317 4.986355 0.110938 0.937362 0.66770498E+01 0.63611936E+02 1.667014 1.574654 -1.164233 2.327270 0.994831 3.703273 10.732092 0.461673 1.392570 -0.683654 0.015916 -0.029944 0.007624 0.034757 -0.007621 -0.007336 -0.003748 -0.004965 0.009975 -0.013608 0.005574 0.008034 1.715285 1.538966 -0.318996 0.085377 2.186446 -0.280828 1.420443 -0.000017 11 H 4.178051 4.692612 3.453067 0.125031 0.862250 0.61828659E+01 0.58146905E+02 1.615261 1.546597 -1.277084 2.287203 0.993504 3.707491 10.896636 0.448924 1.450762 -0.672450 -0.018503 0.028800 -0.018308 0.038820 -0.007642 -0.002021 -0.007304 -0.003984 -0.009376 -0.011391 0.000236 0.011155 1.651443 1.518546 -0.254354 0.099076 1.871481 -0.284786 1.564301 -0.000215 12 H -0.229728 -3.940039 7.524940 0.122149 1.074301 0.81339960E+01 0.79728704E+02 1.699508 1.646041 -0.882273 2.470399 0.999023 3.353724 9.208044 0.500249 1.249134 -0.717317 -0.030291 -0.021923 0.018145 0.041562 0.013971 -0.006852 -0.001888 -0.000758 -0.000759 -0.014823 -0.001595 0.016418 1.688692 1.800064 0.251704 -0.292822 1.646002 -0.093905 1.620011 0.000035 13 H 0.452848 6.332112 5.573482 0.110944 0.937405 0.66774617E+01 0.63617425E+02 1.667123 1.574745 -1.164473 2.327162 0.994826 3.703503 10.733212 0.461637 1.392646 -0.683638 -0.015910 -0.029945 -0.007617 0.034754 0.007616 -0.007337 0.003749 -0.004961 0.009971 -0.013604 0.005571 0.008033 1.715403 1.539055 0.319039 0.085391 2.186625 0.280871 1.420529 -0.000017 14 H 2.383719 -0.899215 7.106770 0.125025 0.862293 0.61832817E+01 0.58152089E+02 1.615342 1.546670 -1.277263 2.287117 0.993501 3.707704 10.897562 0.448903 1.450800 -0.672442 0.018506 0.028801 0.018308 0.038822 0.007639 -0.002020 0.007307 -0.003985 -0.009377 -0.011390 0.000235 0.011155 1.651528 1.518618 0.254381 0.099088 1.871586 0.284817 1.564382 -0.000215 15 C 2.898925 1.671882 8.781983 0.620281 23.577793 0.24991234E+03 0.51962079E+04 7.729937 5.704134 -0.129153 2.025938 0.999280 22.273785 63.359685 0.603371 0.488228 -1.006910 -0.018493 -0.039621 0.064012 0.077520 0.030113 0.039935 0.068994 -0.061461 -0.074746 -0.075267 -0.028871 0.104138 9.173439 9.321163 -0.890833 -1.735016 7.080446 -3.758833 11.118708 0.002660 16 C 3.376251 2.300410 7.505087 -0.024366 36.659442 0.45052701E+03 0.10620961E+05 9.578527 7.061951 0.073043 2.030176 0.999398 27.392539 77.284205 0.625898 0.415107 -1.071632 0.015279 0.034775 -0.042255 0.056817 -0.006039 0.011776 -0.000125 0.020260 -0.038208 -0.017175 -0.004762 0.021937 11.412448 8.748158 -1.188050 -3.096067 11.046956 -5.294450 14.442230 0.002108 17 C 2.792809 3.506005 7.041722 -0.108244 30.776217 0.42969136E+03 0.10111985E+05 8.602031 6.987955 -0.018211 1.966199 0.999575 29.544650 86.070812 0.610733 0.426162 -1.053935 0.010910 -0.020945 -0.003125 0.023822 -0.013872 0.002274 0.019770 0.013523 -0.024302 -0.028494 0.005620 0.022875 9.380453 7.240283 -1.275424 -1.569248 10.507346 -4.035486 10.393731 0.000389 18 C 3.190703 4.040590 5.848671 -0.138496 32.543678 0.46831943E+03 0.11260866E+05 8.955426 7.322615 0.000158 1.974796 0.998594 30.021744 88.409523 0.593274 0.429360 -1.051959 -0.001540 -0.018991 0.000474 0.019059 -0.006038 0.011518 -0.002815 -0.011197 -0.028990 -0.017608 0.002028 0.015579 9.663059 8.410119 -1.332860 -2.766131 10.130930 -2.547609 10.448128 -0.000735 19 C 4.171331 3.402013 5.048658 0.080264 32.298455 0.42515542E+03 0.99414719E+04 8.949141 6.997547 -0.152881 1.966482 0.999298 26.842963 77.003836 0.606496 0.431892 -1.054359 -0.009695 0.008475 -0.008307 0.015324 -0.008712 -0.014894 -0.002203 0.012376 0.059279 -0.022705 -0.004365 0.027071 10.008610 8.705000 -1.474072 -3.339758 9.388170 -2.882936 11.932658 -0.000140 20 C 4.348273 1.666305 6.763153 -0.159644 35.318105 0.49747376E+03 0.12163484E+05 9.539185 7.607308 -0.105912 1.934814 0.998765 30.788490 91.911769 0.574242 0.436238 -1.046098 0.009746 0.019499 0.002402 0.021931 0.002490 0.026595 -0.001790 -0.013218 -0.077120 -0.040884 0.018901 0.021983 10.620924 9.175098 -0.973522 -3.536380 9.100261 -3.224757 13.587411 -0.001592 21 C 3.662845 7.263735 1.777854 0.620295 23.577518 0.24990764E+03 0.51961030E+04 7.729979 5.704154 -0.129332 2.025888 0.999280 22.273719 63.360140 0.603356 0.488241 -1.006900 0.018514 -0.039632 -0.064007 0.077527 -0.030127 0.039946 -0.068984 -0.061481 -0.074726 -0.075259 -0.028887 0.104147 9.173501 9.321224 0.890854 -1.735042 7.080416 3.758826 11.118864 0.002648 22 C 3.185519 7.892243 3.054750 -0.024376 36.659676 0.45052843E+03 0.10620989E+05 9.578510 7.061920 0.073085 2.030187 0.999399 27.392622 77.284087 0.625905 0.415102 -1.071636 -0.015290 0.034776 0.042261 0.056825 0.006046 0.011790 0.000137 0.020273 -0.038210 -0.017181 -0.004774 0.021955 11.412448 8.748133 1.188103 -3.096063 11.046859 5.294406 14.442354 0.002110 23 C 3.768961 9.097832 3.518115 -0.108238 30.776038 0.42968661E+03 0.10111853E+05 8.602059 6.987963 -0.018234 1.966197 0.999574 29.544417 86.070268 0.610726 0.426168 -1.053931 -0.010915 -0.020945 0.003120 0.023824 0.013857 0.002271 -0.019734 0.013526 -0.024271 -0.028453 0.005610 0.022844 9.380500 7.240258 1.275441 -1.569236 10.507354 4.035550 10.393888 0.000390 24 C 3.371067 -1.551201 4.711166 -0.138518 32.542146 0.46828924E+03 0.11259896E+05 8.954908 7.322172 0.000498 1.974903 0.998599 30.020773 88.404109 0.593320 0.429336 -1.051980 0.001550 -0.019011 -0.000475 0.019080 0.006043 0.011527 0.002829 -0.011201 -0.028945 -0.017609 0.002020 0.015589 9.662514 8.409558 1.332893 -2.765886 10.130423 2.547465 10.447562 -0.000735 25 C 2.390439 -2.189791 5.511179 0.080276 32.298415 0.42515394E+03 0.99414147E+04 8.949110 6.997526 -0.152815 1.966501 0.999298 26.842828 77.003009 0.606499 0.431891 -1.054361 0.009710 0.008490 0.008297 0.015336 0.008712 -0.014888 0.002194 0.012391 0.059252 -0.022700 -0.004362 0.027062 10.008579 8.704916 1.474111 -3.339726 9.388081 2.882889 11.932739 -0.000142 26 C 2.213497 7.258128 3.796684 -0.159641 35.317320 0.49745838E+03 0.12162972E+05 9.538864 7.607049 -0.105725 1.934872 0.998767 30.788036 91.908853 0.574270 0.436221 -1.046111 -0.009735 0.019493 -0.002405 0.021921 -0.002491 0.026605 0.001796 -0.013218 -0.077158 -0.040901 0.018911 0.021991 10.620565 9.174754 0.973594 -3.536201 9.099943 3.224581 13.587000 -0.001598 27 C 1.297995 3.919838 1.777854 0.620267 23.577391 0.24990832E+03 0.51961004E+04 7.729867 5.704098 -0.129100 2.025960 0.999280 22.273469 63.358522 0.603371 0.488230 -1.006910 0.018504 0.039624 -0.064008 0.077521 0.030108 0.039945 0.068997 -0.061487 -0.074770 -0.075281 -0.028868 0.104149 9.173345 9.321058 -0.890830 -1.734989 7.080390 -3.758792 11.118586 0.002650 28 C 0.820669 3.291310 3.054750 -0.024361 36.658791 0.45051926E+03 0.10620724E+05 9.578397 7.061878 0.073062 2.030186 0.999398 27.392265 77.283040 0.625903 0.415105 -1.071633 -0.015274 -0.034779 0.042255 0.056819 -0.006037 0.011767 -0.000119 0.020264 -0.038212 -0.017171 -0.004761 0.021932 11.412274 8.748029 -1.188053 -3.095991 11.046819 -5.294349 14.441973 0.002107 29 C 1.404111 2.085715 3.518115 -0.108242 30.775913 0.42968669E+03 0.10111846E+05 8.601979 6.987921 -0.018204 1.966204 0.999575 29.544435 86.070007 0.610734 0.426163 -1.053935 -0.010909 0.020947 0.003121 0.023823 -0.013869 0.002272 0.019766 0.013528 -0.024292 -0.028489 0.005619 0.022871 9.380389 7.240246 -1.275429 -1.569236 10.507275 -4.035434 10.393645 0.000385 30 C 1.006217 1.551130 4.711166 -0.138499 32.543640 0.46831935E+03 0.11260863E+05 8.955418 7.322613 0.000157 1.974796 0.998594 30.021749 88.409535 0.593274 0.429360 -1.051959 0.001539 0.018991 -0.000473 0.019059 -0.006039 0.011517 -0.002817 -0.011195 -0.028991 -0.017607 0.002026 0.015580 9.663044 8.410115 -1.332872 -2.766123 10.130919 -2.547585 10.448096 -0.000731 31 C 0.025589 2.189707 5.511179 0.080242 32.298781 0.42516062E+03 0.99416239E+04 8.949198 6.997590 -0.152879 1.966479 0.999298 26.843139 77.004460 0.606494 0.431892 -1.054359 0.009694 -0.008476 0.008305 0.015323 -0.008712 -0.014894 -0.002204 0.012376 0.059279 -0.022706 -0.004365 0.027070 10.008674 8.705062 -1.474085 -3.339788 9.388225 -2.882947 11.932736 -0.000144 32 C -0.151353 3.925415 3.796684 -0.159667 35.318554 0.49748174E+03 0.12163731E+05 9.539276 7.607378 -0.105924 1.934806 0.998766 30.788756 91.912836 0.574238 0.436239 -1.046097 -0.009746 -0.019500 -0.002399 0.021931 0.002493 0.026598 -0.001787 -0.013216 -0.077143 -0.040891 0.018901 0.021990 10.621030 9.175170 -0.973522 -3.536410 9.100361 -3.224819 13.587559 -0.001605 33 C 0.534075 -1.672015 8.781983 0.620268 23.577389 0.24990688E+03 0.51960807E+04 7.729958 5.704146 -0.129254 2.025911 0.999280 22.273594 63.359639 0.603357 0.488241 -1.006901 -0.018509 0.039625 0.064005 0.077520 -0.030132 0.039946 -0.068984 -0.061494 -0.074747 -0.075262 -0.028891 0.104153 9.173469 9.321181 0.890859 -1.735024 7.080412 3.758820 11.118814 0.002660 34 C 1.011401 -2.300523 7.505087 -0.024378 36.659316 0.45052417E+03 0.10620864E+05 9.578462 7.061897 0.073052 2.030180 0.999398 27.392462 77.283573 0.625905 0.415103 -1.071635 0.015289 -0.034781 -0.042257 0.056825 0.006045 0.011789 0.000132 0.020271 -0.038196 -0.017178 -0.004773 0.021951 11.412378 8.748091 1.188108 -3.096033 11.046814 5.294360 14.442231 0.002106 35 C 0.427959 -3.506112 7.041722 -0.108236 30.775812 0.42968289E+03 0.10111745E+05 8.602026 6.987938 -0.018233 1.966199 0.999574 29.544266 86.069781 0.610726 0.426169 -1.053930 0.010916 0.020946 -0.003120 0.023825 0.013856 0.002276 -0.019736 0.013528 -0.024275 -0.028457 0.005615 0.022841 9.380461 7.240239 1.275447 -1.569233 10.507313 4.035514 10.393832 0.000385 36 C 0.825853 7.142921 5.848671 -0.138522 32.542149 0.46828953E+03 0.11259905E+05 8.954907 7.322172 0.000496 1.974903 0.998599 30.020797 88.404190 0.593320 0.429335 -1.051980 -0.001550 0.019010 0.000476 0.019079 0.006044 0.011527 0.002829 -0.011200 -0.028946 -0.017608 0.002019 0.015589 9.662511 8.409560 1.332900 -2.765885 10.130423 2.547453 10.447550 -0.000735 37 C 1.806481 7.781511 5.048658 0.080259 32.298708 0.42515848E+03 0.99415477E+04 8.949163 6.997564 -0.152819 1.966496 0.999298 26.842987 77.003581 0.606497 0.431891 -1.054361 -0.009708 -0.008491 -0.008297 0.015336 0.008712 -0.014887 0.002194 0.012392 0.059252 -0.022699 -0.004362 0.027061 10.008641 8.704972 1.474122 -3.339754 9.388133 2.882903 11.932817 -0.000140 38 C 1.983423 -1.666408 6.763153 -0.159656 35.317537 0.49746248E+03 0.12163105E+05 9.538930 7.607101 -0.105755 1.934860 0.998767 30.788189 91.909634 0.574265 0.436224 -1.046109 0.009737 -0.019493 0.002404 0.021922 -0.002495 0.026607 0.001793 -0.013219 -0.077176 -0.040906 0.018910 0.021997 10.620638 9.174813 0.973600 -3.536218 9.100018 3.224619 13.587084 -0.001598 39 O 3.645609 0.772269 9.300260 -0.607428 49.413788 0.76155678E+03 0.20058554E+05 10.844385 8.646134 -0.324641 1.916731 0.996927 30.128811 84.069551 0.631736 0.368106 -1.127024 -0.028804 0.015633 -0.038822 0.050805 -0.016175 0.027729 0.029748 -0.039736 -0.072977 -0.057552 0.012349 0.045202 12.806771 13.244942 -3.429778 3.981248 11.122070 -5.089402 14.053300 0.044454 40 O 1.779379 2.015215 9.232465 -0.512270 31.623993 0.47612683E+03 0.11119448E+05 7.930598 6.751532 0.324628 2.177943 0.996027 26.606234 69.257262 0.730520 0.359016 -1.137339 0.023467 -0.003631 -0.002048 0.023835 0.016380 -0.013476 0.061640 0.036833 -0.074104 -0.081613 0.033693 0.047920 8.738199 12.079698 -0.074154 -3.376627 5.639749 -1.001099 8.495149 0.037658 41 O 2.916161 6.364130 1.259577 -0.607429 49.414474 0.76156676E+03 0.20058958E+05 10.844635 8.646305 -0.324964 1.916635 0.996922 30.129025 84.071468 0.631715 0.368116 -1.127013 0.028803 0.015654 0.038836 0.050822 0.016180 0.027747 -0.029767 -0.039785 -0.072946 -0.057579 0.012347 0.045232 12.807095 13.245263 3.429813 3.981351 11.122266 5.089561 14.053756 0.044449 42 O 0.052691 7.607075 1.327372 -0.512312 31.624927 0.47614338E+03 0.11119896E+05 7.930579 6.751502 0.325175 2.178085 0.996028 26.607152 69.259110 0.730548 0.359000 -1.137355 -0.023473 -0.003592 0.002075 0.023837 -0.016357 -0.013449 -0.061677 0.036807 -0.074178 -0.081639 0.033680 0.047959 8.738190 12.079693 0.074175 -3.376658 5.639712 1.001068 8.495164 0.037648 43 O 0.551311 4.819451 1.259577 -0.607392 49.411864 0.76152289E+03 0.20057515E+05 10.844347 8.646118 -0.325212 1.916580 0.996922 30.127976 84.067969 0.631715 0.368121 -1.127008 0.028828 -0.015614 0.038822 0.050813 -0.016162 0.027737 0.029745 -0.039775 -0.072936 -0.057550 0.012339 0.045210 12.806719 13.244838 -3.429738 3.981211 11.122049 -5.089402 14.053269 0.044465 44 O 2.417541 3.576505 1.327372 -0.512327 31.623028 0.47611271E+03 0.11118999E+05 7.930306 6.751313 0.325104 2.178092 0.996028 26.606262 69.256207 0.730554 0.359003 -1.137353 -0.023478 0.003585 0.002089 0.023842 0.016363 -0.013440 0.061668 0.036792 -0.074180 -0.081627 0.033667 0.047960 8.737851 12.079188 -0.074170 -3.376452 5.639565 -1.001033 8.494800 0.037659 45 O 1.280759 -0.772410 9.300260 -0.607405 49.412850 0.76153938E+03 0.20058036E+05 10.844391 8.646133 -0.324924 1.916656 0.996922 30.128456 84.069194 0.631724 0.368114 -1.127015 -0.028813 -0.015633 -0.038845 0.050828 0.016173 0.027736 -0.029748 -0.039744 -0.072949 -0.057554 0.012352 0.045202 12.806785 13.244903 3.429739 3.981243 11.122055 5.089444 14.053398 0.044473 46 O 4.144229 -2.015355 9.232465 -0.512303 31.623328 0.47611592E+03 0.11119123E+05 7.930488 6.751441 0.324542 2.177925 0.996022 26.605851 69.255906 0.730528 0.359014 -1.137341 0.023468 0.003608 -0.002072 0.023834 -0.016389 -0.013473 -0.061651 0.036845 -0.074105 -0.081628 0.033697 0.047932 8.738078 12.079510 0.074173 -3.376599 5.639663 1.001056 8.495061 0.037669 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.000357 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= 9868 The rms potential error without charges in kcal/mol is= 0.96580 The rms potential error with partial charges in kcal/mol is= 0.33999 The RRMSE value at monopole order= 0.35203 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.31995 The RRMSE value at monopole order with cloud penetration is= 0.33128 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34796 The RRMSE value at dipole order= 0.36029 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32100 The RRMSE value at dipole order with cloud penetration= 0.33237 ****************************************************** 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.