104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.546200 0.000000 0.000000 }, { 0.000000 13.343000 0.000000 }, { -2.401705 0.000000 21.027285 }] Sm 1.140579 1.768748 20.443778 2.088110 Sm 0.803063 8.440248 11.097150 2.114220 Sm 2.003916 11.574252 0.583507 2.141763 Sm 2.341432 4.902752 9.930135 2.114659 P 4.870552 0.310892 1.831687 1.421826 P -0.525205 6.982392 8.681956 1.422300 P -1.726057 13.032108 19.195598 1.421217 P 3.669700 6.360608 12.345329 1.422288 H 3.847530 12.970730 3.791219 0.159588 H 3.368143 1.067440 3.419037 0.130840 H 3.567667 1.240899 5.891845 0.074151 H 4.341944 13.226916 6.003290 0.097788 H -0.732857 1.243568 7.775890 0.108161 H 0.561951 0.908658 6.962134 0.101362 H 4.701847 3.351762 6.848587 0.106050 H 0.569319 4.106975 5.212664 0.106759 H 1.454778 2.816707 5.307287 0.101060 H 0.110305 2.588542 3.419037 0.105203 H 4.364064 2.920783 4.241203 0.071702 H 0.497818 6.299230 6.722423 0.160233 H 0.977205 7.738940 7.094606 0.130471 H 0.777681 7.912399 4.621797 0.074027 H 0.003404 6.555416 4.510353 0.098299 H 5.078204 7.915068 2.737753 0.108034 H 3.783397 7.580158 3.551508 0.101304 H -0.356500 10.023262 3.665056 0.105853 H 3.776028 10.778475 5.300979 0.107054 H 2.890570 9.488207 5.206356 0.100988 H 4.235043 9.260042 7.094606 0.104904 H -0.018717 9.592283 6.272439 0.071770 H -0.703035 0.372270 17.236066 0.160597 H -0.223648 12.275560 17.608248 0.129975 H -0.423172 12.102101 15.135440 0.074116 H -1.197449 0.116084 15.023995 0.098205 H 3.877352 12.099432 13.251395 0.108415 H 2.582544 12.434342 14.065151 0.101541 H -1.557352 9.991238 14.178698 0.106029 H 2.575176 9.236025 15.814621 0.106720 H 1.689717 10.526293 15.719998 0.100948 H 3.034190 10.754458 17.608248 0.104090 H -1.219569 10.422217 16.786082 0.071666 H 2.646677 7.043770 14.304862 0.159965 H 2.167290 5.604060 13.932679 0.130531 H 2.366814 5.430601 16.405488 0.074263 H 3.141091 6.787584 16.516932 0.097509 H -1.933709 5.427932 18.289532 0.108326 H -0.638902 5.762842 17.475777 0.101322 H 3.500995 3.319738 17.362229 0.106225 H -0.631533 2.564525 15.726306 0.106770 H 0.253925 3.854793 15.820929 0.100940 H -1.090548 4.082958 13.932679 0.104717 H 3.163212 3.750717 14.754846 0.071732 C 4.148961 0.499028 3.492632 -0.426587 C 4.450268 0.836606 5.856099 -0.089451 C -0.281352 1.391675 6.930593 -0.201530 C 0.017836 2.892762 6.787608 -0.109448 C 0.545520 3.150282 5.372471 -0.219252 C -0.322601 2.475127 4.281155 -0.112427 C 0.893665 3.493197 7.859999 0.634667 C 0.196387 7.170528 7.021010 -0.426421 C -0.104920 7.508106 4.657544 -0.089261 C 4.626699 8.063175 3.583049 -0.202312 C 4.327511 9.564262 3.726035 -0.110670 C 3.799827 9.821782 5.141171 -0.219026 C 4.667949 9.146627 6.232487 -0.112533 C 3.451682 10.164697 2.653643 0.635141 C -1.004466 12.843972 17.534653 -0.426939 C -1.305773 12.506394 15.171186 -0.089261 C 3.425847 11.951325 14.096692 -0.201594 C 3.126659 10.450238 14.239677 -0.109265 C 2.598975 10.192718 15.654814 -0.219268 C 3.467096 10.867874 16.746130 -0.112692 C 2.250830 9.849803 13.167286 0.634534 C 2.948108 6.172472 14.006275 -0.426541 C 3.249415 5.834894 16.369741 -0.089538 C -1.482204 5.279825 17.444236 -0.201156 C -1.183016 3.778738 17.301250 -0.108860 C -0.655332 3.521218 15.886114 -0.219456 C -1.523454 4.196374 14.794798 -0.112564 C -0.307187 3.178303 18.373642 0.634229 N -0.538071 1.048760 4.516661 -0.091377 N -0.662781 7.720260 5.996982 -0.091131 N -1.863634 12.294240 16.510624 -0.091217 N -1.738924 5.622740 15.030303 -0.091467 O 3.699630 13.114835 0.944125 -0.979407 O 5.199233 1.653198 1.221685 -0.908599 O 0.495350 12.727888 1.888250 -0.834345 O 0.606540 3.249021 9.062760 -0.735703 O 1.896673 4.196374 7.576131 -0.632288 O 0.645718 6.443335 9.569517 -0.978845 O -0.853886 8.324698 9.291957 -0.908135 O 3.849998 6.056388 8.625392 -0.829741 O 3.738807 9.920521 1.450883 -0.727831 O 2.448674 10.867874 2.937512 -0.636005 O -0.555135 0.228165 20.083160 -0.979309 O -2.054738 11.689802 19.805600 -0.904438 O 2.649145 0.615112 19.139035 -0.826831 O 2.537955 10.093979 11.964525 -0.735417 O 1.247822 9.146627 13.451154 -0.632483 O 2.498777 6.899665 11.457768 -0.978865 O 3.998381 5.018302 11.735328 -0.908076 O -0.705503 7.286612 12.401893 -0.829840 O -0.594312 3.422480 19.576402 -0.737916 O 0.695821 2.475127 18.089773 -0.629838 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 1.140579 1.768748 20.443778 2.088110 158.013653 0.41134114E+04 0.15240710E+06 19.877922 17.725120 1.614489 2.195876 0.998615 86.034622 218.962705 0.577159 0.286423 -1.300451 -0.009331 -0.173591 -0.064955 0.185580 0.093114 -0.147104 -0.124732 0.447623 0.085606 -0.289862 -0.038250 0.328112 22.412166 25.628425 -3.710200 7.086559 17.562786 -5.794507 24.045287 -0.058585 2 Sm 0.803063 8.440248 11.097150 2.114220 141.199876 0.35871824E+04 0.12807755E+06 18.181019 16.331871 2.054827 2.334411 0.999816 83.355511 206.347912 0.615229 0.278837 -1.312894 0.005663 -0.144969 0.052139 0.154163 -0.103581 -0.139442 0.065832 0.311463 0.010076 -0.192541 -0.079694 0.272235 20.353251 23.113818 3.235488 6.154126 16.185519 5.153211 21.760417 -0.076982 3 Sm 2.003916 11.574252 0.583507 2.141763 116.335360 0.28305593E+04 0.94899270E+05 15.631844 14.213129 2.325805 2.433533 0.999899 79.343316 188.042933 0.682617 0.267632 -1.331347 -0.000279 0.096046 0.030588 0.100800 0.120086 -0.126545 0.034499 0.081159 -0.117298 -0.187943 0.004944 0.182999 17.299405 19.358906 -2.521828 4.832306 13.964726 -4.170407 18.574583 -0.088952 4 Sm 2.341432 4.902752 9.930135 2.114659 141.089965 0.35833573E+04 0.12790215E+06 18.167747 16.319279 2.058951 2.335424 0.999827 83.352874 206.285270 0.615709 0.278704 -1.313098 -0.005583 0.144936 -0.052245 0.154166 -0.104040 -0.139821 0.066601 0.312527 0.009575 -0.193345 -0.079961 0.273306 20.343386 23.098049 3.232773 6.158308 16.161090 5.154265 21.771020 -0.078244 5 P 4.870552 0.310892 1.831687 1.421826 60.227012 0.10572617E+04 0.31034370E+05 13.108626 10.793183 -0.095198 1.780238 0.999223 48.891467 156.963854 0.505008 0.413188 -1.066465 0.064755 -0.039631 -0.058327 0.095739 0.101679 0.048543 0.032845 0.017459 -0.147489 -0.081937 -0.062121 0.144058 14.921260 15.857080 -1.374605 1.105821 11.510722 0.876674 17.395976 0.001572 6 P -0.525205 6.982392 8.681956 1.422300 60.421845 0.10623169E+04 0.31208183E+05 13.124222 10.813870 -0.094216 1.780895 0.999211 48.831662 156.642538 0.505071 0.412800 -1.067118 -0.064920 -0.040563 0.058439 0.096307 -0.102113 0.047739 -0.033507 0.011990 -0.151047 -0.081671 -0.062911 0.144582 14.925844 15.957116 1.354289 1.053264 11.544758 -0.956510 17.275659 0.003972 7 P -1.726057 13.032108 19.195598 1.421217 61.159755 0.10798487E+04 0.31822280E+05 13.196775 10.882287 -0.093729 1.780615 0.999219 48.805076 156.303133 0.505393 0.411253 -1.069162 -0.064681 0.040945 0.058843 0.096554 0.100705 0.046653 0.032699 0.003422 -0.157523 -0.081059 -0.062086 0.143145 14.997962 16.064590 -1.321267 1.002359 11.602010 1.073031 17.327287 0.004087 8 P 3.669700 6.360608 12.345329 1.422288 60.432956 0.10622401E+04 0.31205788E+05 13.127193 10.813906 -0.094437 1.780814 0.999211 48.834529 156.658365 0.505033 0.412832 -1.067083 0.064993 0.040453 -0.058454 0.096319 -0.102154 0.047786 -0.033696 0.012193 -0.151452 -0.081595 -0.063172 0.144767 14.935218 15.959809 1.353556 1.054806 11.550526 -0.969604 17.295318 0.003950 9 H 3.847530 12.970730 3.791219 0.159588 0.906061 0.67561785E+01 0.64744846E+02 1.664264 1.608345 -1.138754 2.361988 0.995409 3.574493 10.489136 0.445157 1.435782 -0.676468 -0.006311 -0.023712 0.016864 0.029774 -0.002941 0.004642 -0.001791 -0.005273 -0.009057 -0.006834 -0.000072 0.006905 1.701587 1.404924 0.229509 0.004788 2.235822 -0.051951 1.464015 -0.000044 10 H 3.368143 1.067440 3.419037 0.130840 1.084384 0.89779708E+01 0.91875347E+02 1.829519 1.817498 -1.221461 2.293563 0.995427 3.864221 11.512272 0.433795 1.379751 -0.686945 -0.014094 0.012108 0.011385 0.021791 0.001146 0.004656 0.007284 0.004143 -0.005701 -0.009396 0.000597 0.008800 1.838973 2.087832 -0.282445 0.130554 1.793222 0.054733 1.635863 0.000392 11 H 3.567667 1.240899 5.891845 0.074151 1.080304 0.85625510E+01 0.85466284E+02 1.732998 1.701214 -0.814638 2.459586 0.998056 3.741062 10.546497 0.484137 1.267495 -0.710920 -0.016322 0.016547 -0.000744 0.023254 -0.003412 0.000710 0.000282 0.000855 0.020068 -0.006818 0.000076 0.006742 1.748036 2.222163 -0.298278 -0.030264 1.568319 0.064963 1.453625 -0.000145 12 H 4.341944 13.226916 6.003290 0.097788 1.060810 0.77969115E+01 0.75282667E+02 1.661509 1.584952 -0.678671 2.541694 0.999736 3.352858 9.004078 0.525041 1.208205 -0.726560 0.005360 -0.030802 0.006623 0.031959 -0.002716 -0.000259 -0.001762 -0.017170 0.013512 -0.011274 0.003603 0.007671 1.703545 1.333023 0.135960 0.029430 2.396320 -0.037588 1.381293 0.000151 13 H -0.732857 1.243568 7.775890 0.108161 1.347725 0.11079008E+02 0.11787576E+03 2.041286 1.968268 -0.837409 2.467510 0.998350 3.659048 10.630546 0.439019 1.311291 -0.705302 -0.013724 0.000874 0.019807 0.024113 0.006842 0.000555 0.004468 0.000708 -0.004991 -0.007605 -0.001287 0.008892 2.050580 1.867726 0.113379 -0.401224 1.737794 -0.067073 2.546221 0.001570 14 H 0.561951 0.908658 6.962134 0.101362 1.236105 0.10147343E+02 0.10518957E+03 1.888442 1.850838 -0.744900 2.506959 0.999043 3.590591 10.160907 0.466735 1.265948 -0.714434 0.020509 -0.010204 -0.005793 0.023629 0.000540 0.004630 0.005258 0.000411 -0.032176 -0.013288 0.004835 0.008453 1.890508 2.305569 -0.361527 0.049822 1.826666 0.010818 1.539288 0.000345 15 H 4.701847 3.351762 6.848587 0.106050 0.971092 0.76483831E+01 0.74694906E+02 1.656667 1.643521 -0.887105 2.451651 0.996466 3.629573 10.335724 0.473557 1.324378 -0.698661 -0.032418 0.014088 -0.005436 0.035762 -0.005621 0.001309 -0.002605 -0.005794 -0.011154 -0.004662 -0.004192 0.008854 1.669199 1.931968 -0.245905 -0.067626 1.646571 0.130353 1.429059 -0.000119 16 H 0.569319 4.106975 5.212664 0.106759 1.047704 0.77884323E+01 0.75552078E+02 1.673904 1.604082 -0.731258 2.513933 0.999004 3.448861 9.434283 0.509654 1.238895 -0.718465 -0.002433 0.026041 -0.000686 0.026164 -0.001049 -0.000667 0.000231 -0.012715 0.000779 -0.006634 0.000307 0.006327 1.715889 1.367075 0.014257 0.020922 2.408958 -0.011865 1.371635 0.000039 17 H 1.454778 2.816707 5.307287 0.101060 1.084858 0.84633632E+01 0.84768906E+02 1.780665 1.724605 -1.038009 2.366176 0.995586 3.787065 10.919566 0.464029 1.317855 -0.699558 0.019869 -0.010555 0.001199 0.022530 -0.003342 -0.000410 -0.000266 0.012500 0.013129 -0.009285 0.004222 0.005063 1.811249 2.396667 -0.300550 -0.058647 1.576028 0.090586 1.461050 -0.000098 18 H 0.110305 2.588542 3.419037 0.105203 1.157628 0.90306230E+01 0.91967270E+02 1.881204 1.802296 -0.862924 2.461275 0.997767 3.680693 10.715825 0.445887 1.348856 -0.695218 0.019650 0.000570 -0.031879 0.037453 0.005111 -0.010407 0.004113 -0.008402 0.008815 -0.015033 0.005074 0.009959 1.906275 1.719949 0.070761 -0.365447 1.551905 0.097128 2.446971 0.000771 19 H 4.364064 2.920783 4.241203 0.071702 1.299859 0.11144758E+02 0.11839485E+03 1.943956 1.931042 -0.876972 2.424169 0.998100 3.872386 11.132075 0.459515 1.254712 -0.715266 -0.016327 0.005342 0.007708 0.018829 0.005828 -0.006600 0.006496 -0.006242 -0.026001 -0.015145 0.003860 0.011285 1.940354 2.329331 -0.297559 0.023614 1.883888 0.076755 1.607842 0.000997 20 H 0.497818 6.299230 6.722423 0.160233 0.902547 0.67254056E+01 0.64378223E+02 1.660222 1.604991 -1.137373 2.363243 0.995439 3.567384 10.463399 0.445479 1.436343 -0.676383 0.006358 -0.023815 -0.016832 0.029847 0.002984 0.004650 0.001758 -0.005112 -0.008798 -0.006781 -0.000090 0.006871 1.697024 1.402048 -0.228751 0.004798 2.229088 0.051387 1.459937 -0.000085 21 H 0.977205 7.738940 7.094606 0.130471 1.089429 0.90279090E+01 0.92474653E+02 1.831770 1.819730 -1.223302 2.292158 0.995433 3.866329 11.507812 0.434723 1.375492 -0.687773 0.014085 0.011902 -0.011501 0.021733 -0.001189 0.004606 -0.007199 0.003674 -0.006303 -0.009281 0.000574 0.008707 1.841082 2.091210 0.283695 0.130190 1.794987 -0.054799 1.637049 0.000400 22 H 0.777681 7.912399 4.621797 0.074027 1.081323 0.85715080E+01 0.85572296E+02 1.733617 1.701659 -0.815324 2.459101 0.998052 3.742112 10.548163 0.484296 1.266832 -0.711061 0.016280 0.016425 0.000801 0.023140 0.003335 0.000755 -0.000301 0.000905 0.020280 -0.006784 -0.000034 0.006819 1.748540 2.223469 0.299058 -0.030684 1.568797 -0.065022 1.453355 -0.000114 23 H 0.003404 6.555416 4.510353 0.098299 1.060651 0.78005187E+01 0.75371333E+02 1.665795 1.588910 -0.677944 2.542529 0.999742 3.355377 9.031714 0.522297 1.213686 -0.725304 -0.005363 -0.030922 -0.006568 0.032064 0.002711 -0.000279 0.001550 -0.017140 0.012922 -0.011159 0.003632 0.007527 1.707715 1.336012 -0.136647 0.029336 2.403155 0.038161 1.383979 0.000208 24 H 5.078204 7.915068 2.737753 0.108034 1.325914 0.10836095E+02 0.11446577E+03 2.005369 1.935622 -0.780280 2.493440 0.998885 3.620323 10.424200 0.447202 1.296581 -0.708457 0.014582 0.000922 -0.020092 0.024843 -0.006818 -0.002325 -0.005383 0.003248 0.000051 -0.010200 0.002760 0.007439 2.013510 1.837019 -0.109296 -0.391494 1.708447 0.065906 2.495065 0.001031 25 H 3.783397 7.580158 3.551508 0.101304 1.244101 0.10240707E+02 0.10647303E+03 1.901769 1.863571 -0.750788 2.504269 0.998995 3.607160 10.245662 0.463237 1.271724 -0.713137 -0.020464 -0.010211 0.006230 0.023704 -0.000634 0.004460 -0.006092 0.001342 -0.033063 -0.013903 0.004956 0.008947 1.903674 2.322282 0.365292 0.052142 1.839795 -0.010128 1.548945 0.000660 26 H -0.356500 10.023262 3.665056 0.105853 0.974415 0.76789998E+01 0.75050687E+02 1.658435 1.645078 -0.891979 2.448995 0.996413 3.634000 10.344067 0.474194 1.321599 -0.699197 0.032309 0.014081 0.005792 0.035717 0.005503 0.001326 0.002864 -0.005771 -0.011593 -0.004839 -0.004077 0.008916 1.670795 1.932970 0.247061 -0.068437 1.649247 -0.131222 1.430168 -0.000083 27 H 3.776028 10.778475 5.300979 0.107054 1.046609 0.77721678E+01 0.75328302E+02 1.670371 1.600388 -0.731967 2.513854 0.999001 3.443137 9.403647 0.511388 1.235776 -0.719172 0.002415 0.026129 0.000701 0.026249 0.001025 -0.000730 -0.000177 -0.012625 0.001333 -0.006689 0.000506 0.006183 1.712604 1.364323 -0.014400 0.020692 2.404632 0.011962 1.368858 0.000042 28 H 2.890570 9.488207 5.206356 0.100988 1.086287 0.84755138E+01 0.84908419E+02 1.781013 1.724832 -1.093522 2.346794 0.995298 3.787870 10.917723 0.464475 1.316311 -0.699867 -0.019827 -0.010507 -0.001173 0.022469 0.003304 -0.000486 0.000336 0.012379 0.013436 -0.009270 0.004220 0.005050 1.811603 2.397626 0.300563 -0.059041 1.576158 -0.090678 1.461025 -0.000052 29 H 4.235043 9.260042 7.094606 0.104904 1.156756 0.90156880E+01 0.91666016E+02 1.870612 1.793265 -0.862488 2.461020 0.997787 3.666644 10.624103 0.450376 1.337585 -0.697522 -0.019649 0.000798 0.031876 0.037453 -0.005099 -0.010258 -0.003355 -0.008631 0.008285 -0.014678 0.005049 0.009628 1.894669 1.711036 -0.070339 -0.362541 1.544350 -0.095506 2.428620 0.000618 30 H -0.018717 9.592283 6.272439 0.071770 1.295349 0.11081842E+02 0.11745547E+03 1.932246 1.919719 -0.874350 2.425301 0.998139 3.856108 11.040396 0.463394 1.247081 -0.716995 0.016427 0.005569 -0.007520 0.018905 -0.005489 -0.006092 -0.005631 -0.006495 -0.024404 -0.013909 0.003210 0.010699 1.928495 2.313886 0.295371 0.023105 1.873183 -0.075869 1.598417 0.000741 31 H -0.703035 0.372270 17.236066 0.160597 0.901092 0.67124014E+01 0.64223182E+02 1.658513 1.603529 -1.137245 2.363661 0.995446 3.564121 10.451620 0.445641 1.436504 -0.676359 0.006364 0.023869 -0.016741 0.029841 -0.003046 0.004713 -0.001700 -0.005040 -0.008564 -0.006811 -0.000066 0.006877 1.695261 1.401055 0.228591 0.005137 2.226132 -0.050170 1.458595 -0.000087 32 H -0.223648 12.275560 17.608248 0.129975 1.096062 0.90837171E+01 0.93081753E+02 1.830636 1.818284 -1.222126 2.291953 0.995515 3.857730 11.440979 0.437940 1.364869 -0.689907 0.014107 -0.011883 -0.011472 0.021722 0.000962 0.004792 0.006445 0.002247 -0.006934 -0.008639 0.000483 0.008156 1.839934 2.089792 -0.284026 0.129713 1.793647 0.054663 1.636363 0.000170 33 H -0.423172 12.102101 15.135440 0.074116 1.080515 0.85640436E+01 0.85480737E+02 1.732898 1.701071 -0.814039 2.459827 0.998060 3.740670 10.543684 0.484305 1.267061 -0.711016 0.016315 -0.016452 0.000653 0.023179 -0.003372 0.000655 0.000289 0.000889 0.020052 -0.006774 0.000045 0.006729 1.747831 2.222159 -0.298557 -0.030348 1.568048 0.065196 1.453286 -0.000072 34 H -1.197449 0.116084 15.023995 0.098205 1.058549 0.77773939E+01 0.75044753E+02 1.658932 1.582894 -0.677567 2.542570 0.999744 3.348418 8.988244 0.525435 1.208094 -0.726600 -0.005350 0.030898 -0.006654 0.032056 -0.002715 -0.000293 -0.001765 -0.017120 0.013518 -0.011253 0.003603 0.007651 1.700527 1.331327 0.135764 0.029403 2.391423 -0.036501 1.378830 0.000164 35 H 3.877352 12.099432 13.251395 0.108415 1.346290 0.11065783E+02 0.11770065E+03 2.039915 1.967212 -0.836789 2.468016 0.998358 3.656722 10.622451 0.439094 1.311450 -0.705276 0.013713 -0.000823 -0.019841 0.024133 0.006848 0.000553 0.004441 0.000673 -0.004995 -0.007588 -0.001298 0.008886 2.048937 1.866671 0.113201 -0.400754 1.736776 -0.066588 2.543363 0.001581 36 H 2.582544 12.434342 14.065151 0.101541 1.234373 0.10128892E+02 0.10494701E+03 1.886515 1.849031 -0.743069 2.507957 0.999057 3.587306 10.148019 0.467025 1.265779 -0.714482 -0.020520 0.010262 0.005756 0.023654 0.000517 0.004618 0.005266 0.000399 -0.032157 -0.013284 0.004856 0.008428 1.888445 2.302937 -0.360913 0.049306 1.824776 0.011113 1.537622 0.000378 37 H -1.557352 9.991238 14.178698 0.106029 0.971649 0.76532864E+01 0.74754560E+02 1.657320 1.644018 -0.887674 2.451386 0.996460 3.630243 10.338352 0.473500 1.324331 -0.698669 0.032396 -0.014105 0.005334 0.035734 -0.005607 0.001257 -0.002587 -0.005820 -0.011085 -0.004679 -0.004141 0.008820 1.669902 1.932981 -0.246413 -0.067601 1.647562 0.130381 1.429163 -0.000068 38 H 2.575176 9.236025 15.814621 0.106720 1.046248 0.77621308E+01 0.75126270E+02 1.662006 1.592990 -0.734236 2.512339 0.998988 3.435581 9.343751 0.516201 1.225961 -0.721379 0.002404 -0.026095 0.000635 0.026214 -0.000988 -0.000894 0.000117 -0.012503 0.002152 -0.006791 0.000814 0.005977 1.703520 1.358298 0.013590 0.020423 2.389505 -0.012861 1.362757 -0.000050 39 H 1.689717 10.526293 15.719998 0.100948 1.087046 0.84793785E+01 0.84912498E+02 1.777674 1.721898 -1.094979 2.346022 0.995293 3.783939 10.885599 0.466462 1.311240 -0.700908 -0.019824 0.010552 -0.001293 0.022495 -0.003261 -0.000511 -0.000570 0.012305 0.014116 -0.009349 0.004310 0.005038 1.807947 2.391564 -0.299739 -0.059383 1.573448 0.090480 1.458828 -0.000090 40 H 3.034190 10.754458 17.608248 0.104090 1.154995 0.89740701E+01 0.90864835E+02 1.845317 1.770588 -0.861107 2.460426 0.997845 3.632621 10.401434 0.461767 1.310017 -0.703267 -0.019708 -0.001237 0.031909 0.037525 0.005146 -0.010041 0.001562 -0.008705 0.007035 -0.013925 0.004242 0.009683 1.868230 1.688749 0.068884 -0.355089 1.525656 0.092173 2.390285 0.000124 41 H -1.219569 10.422217 16.786082 0.071666 1.285126 0.10936071E+02 0.11527412E+03 1.904294 1.892545 -0.870060 2.426823 0.998214 3.819275 10.826990 0.473122 1.228181 -0.721319 0.016665 -0.005852 -0.007087 0.019032 0.004829 -0.004832 0.003778 -0.006773 -0.020213 -0.011061 0.001698 0.009364 1.900379 2.277325 -0.289306 0.023277 1.846357 0.073379 1.577455 0.000047 42 H 2.646677 7.043770 14.304862 0.159965 0.904028 0.67386308E+01 0.64536064E+02 1.661947 1.606438 -1.138328 2.362547 0.995422 3.570726 10.475502 0.445336 1.436109 -0.676415 -0.006355 0.023758 0.016808 0.029787 0.002982 0.004666 0.001741 -0.005177 -0.008814 -0.006814 -0.000064 0.006877 1.699084 1.403508 -0.229372 0.005000 2.232321 0.050771 1.461423 -0.000064 43 H 2.167290 5.604060 13.932679 0.130531 1.089519 0.90286978E+01 0.92488157E+02 1.832178 1.820031 -1.224076 2.291859 0.995422 3.866860 11.511114 0.434591 1.375827 -0.687706 -0.014080 -0.011953 0.011528 0.021772 -0.001178 0.004606 -0.007220 0.003668 -0.006280 -0.009300 0.000585 0.008714 1.841663 2.091600 0.283497 0.130383 1.795530 -0.054971 1.637860 0.000411 44 H 2.366814 5.430601 16.405488 0.074263 1.080233 0.85612503E+01 0.85437844E+02 1.731751 1.700157 -0.815136 2.459485 0.998050 3.739472 10.536141 0.484754 1.266112 -0.711216 -0.016339 -0.016632 -0.000674 0.023325 0.003425 0.000661 -0.000204 0.000755 0.020047 -0.006813 0.000085 0.006728 1.746592 2.220151 0.297391 -0.030498 1.566768 -0.065079 1.452859 -0.000106 45 H 3.141091 6.787584 16.516932 0.097509 1.057470 0.77572502E+01 0.74697197E+02 1.647550 1.572578 -0.679157 2.541097 0.999733 3.339402 8.913997 0.532061 1.195495 -0.729528 0.005365 0.030780 0.006725 0.031960 0.002716 -0.000266 0.002196 -0.017102 0.014768 -0.011455 0.003461 0.007995 1.688560 1.323293 -0.133913 0.029086 2.371846 0.036580 1.370543 0.000006 46 H -1.933709 5.427932 18.289532 0.108326 1.344792 0.11033387E+02 0.11711956E+03 2.027060 1.955158 -0.840489 2.466134 0.998316 3.644929 10.533239 0.444119 1.299231 -0.707837 -0.013260 -0.000492 0.019943 0.023954 -0.006412 0.002125 -0.002533 -0.002224 -0.007877 -0.005195 -0.003585 0.008780 2.036142 1.854299 -0.112413 -0.396198 1.726736 0.066466 2.527391 0.001370 47 H -0.638902 5.762842 17.475777 0.101322 1.225233 0.10010307E+02 0.10320952E+03 1.861195 1.825207 -0.741056 2.508483 0.999080 3.560515 9.982931 0.476020 1.247982 -0.718432 0.020572 0.010465 -0.005303 0.023683 -0.000180 0.004917 -0.003456 -0.001425 -0.030947 -0.012387 0.005010 0.007377 1.862808 2.268895 0.353423 0.048343 1.800220 -0.010523 1.519309 -0.000114 48 H 3.500995 3.319738 17.362229 0.106225 0.969176 0.76292022E+01 0.74463925E+02 1.655035 1.641922 -0.883456 2.453603 0.996518 3.625080 10.321308 0.473568 1.325126 -0.698533 -0.032445 -0.014177 -0.005120 0.035776 0.005666 0.001165 0.002439 -0.005882 -0.010623 -0.004730 -0.004013 0.008743 1.667586 1.930614 0.245178 -0.067272 1.644224 -0.129849 1.427920 -0.000101 49 H -0.631533 2.564525 15.726306 0.106770 1.047314 0.77820556E+01 0.75442411E+02 1.670275 1.600876 -0.732981 2.513059 0.998996 3.445186 9.408060 0.511602 1.234959 -0.719346 -0.002440 -0.026065 -0.000645 0.026187 0.001046 -0.000763 -0.000189 -0.012667 0.001107 -0.006682 0.000437 0.006245 1.712016 1.364504 -0.013747 0.020834 2.402424 0.012346 1.369121 0.000014 50 H 0.253925 3.854793 15.820929 0.100940 1.086082 0.84744752E+01 0.84895847E+02 1.780781 1.724733 -1.093359 2.346810 0.995305 3.788196 10.918706 0.464483 1.316323 -0.699862 0.019853 0.010535 0.001278 0.022511 0.003336 -0.000435 0.000397 0.012502 0.013290 -0.009318 0.004270 0.005047 1.811306 2.396500 0.300636 -0.058893 1.576104 -0.090685 1.461315 -0.000079 51 H -1.090548 4.082958 13.932679 0.104717 1.157835 0.90243445E+01 0.91777091E+02 1.871904 1.794159 -0.862770 2.460757 0.997779 3.668466 10.631113 0.450246 1.337635 -0.697508 0.019668 -0.000806 -0.031852 0.037443 -0.005099 -0.010279 -0.003361 -0.008652 0.008334 -0.014704 0.005051 0.009654 1.896381 1.711887 -0.070166 -0.362687 1.545239 -0.096076 2.432017 0.000625 52 H 3.163212 3.750717 14.754846 0.071732 1.295840 0.11086977E+02 0.11752552E+03 1.932887 1.920265 -0.874907 2.425025 0.998133 3.857001 11.044306 0.463283 1.247212 -0.716964 -0.016427 -0.005566 0.007601 0.018937 -0.005502 -0.006138 -0.005643 -0.006508 -0.024446 -0.013963 0.003246 0.010717 1.929266 2.314941 0.295235 0.023496 1.873398 -0.075855 1.599458 0.000747 53 C 4.148961 0.499028 3.492632 -0.426587 34.142293 0.53950884E+03 0.13446807E+05 9.200363 7.672107 -0.408557 1.839412 0.995857 33.199604 99.708605 0.600653 0.409131 -1.064172 0.026018 0.032110 0.109560 0.117096 0.029647 0.013897 0.002622 -0.048564 -0.118989 -0.045225 -0.013643 0.058868 10.585251 7.784062 1.325153 1.184678 9.679866 4.030117 14.291826 0.000316 54 C 4.450268 0.836606 5.856099 -0.089451 24.109105 0.36490170E+03 0.82634052E+04 7.357029 6.371948 -0.103838 1.968082 0.999146 28.015623 80.696385 0.648221 0.417253 -1.056961 0.069543 0.046347 -0.007516 0.083909 0.021781 0.024489 -0.007907 -0.074413 0.092655 -0.065418 0.027535 0.037883 7.983074 6.605721 1.214302 1.243016 7.556676 1.595660 9.786824 0.000189 55 C -0.281352 1.391675 6.930593 -0.201530 25.678965 0.40017356E+03 0.93239227E+04 7.750718 6.716707 -0.161965 1.936922 0.998759 29.923652 88.986641 0.621813 0.422762 -1.047819 -0.024420 0.059055 -0.076554 0.099721 0.029315 0.010442 0.002979 -0.045984 -0.031223 -0.034808 -0.008643 0.043451 8.450514 7.220920 1.730711 1.452806 9.280001 1.988824 8.850621 0.001327 56 C 0.017836 2.892762 6.787608 -0.109448 29.677978 0.44718899E+03 0.10606821E+05 8.553307 7.131896 -0.227500 1.953319 0.996955 27.960837 81.214127 0.605427 0.426531 -1.055940 0.008668 -0.067769 -0.060133 0.091015 0.003927 -0.012102 -0.017412 -0.030244 0.033491 -0.024905 -0.005491 0.030397 9.872626 7.814320 2.460734 1.822034 10.708976 3.713605 11.094583 -0.000078 57 C 0.545520 3.150282 5.372471 -0.219252 27.579894 0.44751869E+03 0.10660499E+05 8.089622 7.092897 -0.165716 1.928737 0.998939 30.242937 89.226877 0.609919 0.421568 -1.054673 -0.073089 -0.051197 0.023242 0.092213 0.017349 0.004422 -0.005061 -0.015594 0.102347 -0.036668 0.001860 0.034809 8.826946 7.754294 1.385141 1.166230 8.646518 2.446610 10.080025 0.000215 58 C -0.322601 2.475127 4.281155 -0.112427 24.827418 0.39150842E+03 0.90882749E+04 7.693567 6.731436 -0.310711 1.899464 0.997904 29.378672 87.708659 0.607939 0.434016 -1.039123 0.029535 -0.033577 0.068974 0.082202 0.055263 -0.009293 0.017706 -0.032186 0.100002 -0.077193 0.029815 0.047378 8.420528 7.146456 1.939175 1.281458 8.903812 2.493875 9.211315 0.001360 59 C 0.893665 3.493197 7.859999 0.634667 20.893593 0.24423754E+03 0.50809891E+04 7.258485 5.706371 -0.165612 2.009779 0.999114 22.665612 65.830202 0.588886 0.499964 -0.994674 0.018266 0.006484 0.020075 0.027905 -0.085452 -0.044589 -0.018598 -0.086558 -0.214302 -0.113944 -0.017854 0.131797 8.345516 8.057367 3.264158 1.734749 7.173034 2.344729 9.806147 0.003822 60 C 0.196387 7.170528 7.021010 -0.426421 34.093949 0.53902976E+03 0.13430567E+05 9.187109 7.666808 -0.409047 1.839452 0.995833 33.180369 99.603011 0.601142 0.408929 -1.064408 -0.025812 0.031455 -0.109639 0.116946 -0.029711 0.014072 -0.003240 -0.048419 -0.119381 -0.045333 -0.013717 0.059050 10.556377 7.780682 -1.320003 1.177661 9.674982 -4.039547 14.213467 0.000397 61 C -0.104920 7.508106 4.657544 -0.089261 24.071895 0.36463383E+03 0.82566104E+04 7.348791 6.370578 -0.103461 1.968453 0.999139 28.010855 80.704218 0.648081 0.417380 -1.056780 -0.069697 0.046249 0.007618 0.083992 -0.021790 0.024355 0.007456 -0.073765 0.092438 -0.065009 0.027378 0.037631 7.963431 6.603260 -1.210806 1.233269 7.547344 -1.580854 9.739688 0.000212 62 C 4.626699 8.063175 3.583049 -0.202312 25.720703 0.40156313E+03 0.93644375E+04 7.761518 6.734099 -0.166119 1.935008 0.998761 29.964657 89.148154 0.620214 0.423483 -1.047369 0.025097 0.058927 0.077463 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-0.308549 1.899912 0.997937 29.340753 87.426080 0.609584 0.433117 -1.040178 -0.029497 -0.033096 -0.068775 0.081826 -0.054661 -0.008726 -0.015887 -0.032730 0.100896 -0.076356 0.030446 0.045910 8.393680 7.128203 -1.936463 1.268738 8.902492 -2.480208 9.150344 0.001025 66 C 3.451682 10.164697 2.653643 0.635141 21.019639 0.24589044E+03 0.51083695E+04 7.224173 5.685037 -0.159285 2.010767 0.999226 22.488723 64.623234 0.598149 0.492897 -1.001276 -0.018245 0.006682 -0.020955 0.028577 0.086844 -0.041481 0.021212 -0.084684 -0.205503 -0.111988 -0.018963 0.130952 8.287752 7.974549 -3.222229 1.669192 7.114786 -2.288139 9.773922 0.000203 67 C -1.004466 12.843972 17.534653 -0.426939 34.111453 0.53890762E+03 0.13424394E+05 9.187140 7.661919 -0.410167 1.838807 0.995843 33.181110 99.536245 0.601913 0.408500 -1.064875 -0.025380 -0.030854 -0.109811 0.116853 0.029216 0.014713 0.003276 -0.049640 -0.120643 -0.046153 -0.013147 0.059300 10.565022 7.787226 1.320210 1.184920 9.697508 4.086193 14.210331 0.000253 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11.015112 -0.402334 1.821817 0.997504 36.508475 106.985561 0.563447 0.366412 -1.131964 -0.027368 0.048881 -0.008987 0.056737 -0.022411 0.004721 0.011111 0.042968 0.079584 -0.046310 0.017782 0.028529 15.315352 20.716386 3.993992 6.833391 10.119490 0.785744 15.110179 0.001343 96 O -2.054738 11.689802 19.805600 -0.904438 44.944040 0.94383382E+03 0.26202792E+05 10.170420 9.667743 -0.050247 1.954220 0.996973 34.375273 98.147944 0.594112 0.371352 -1.125703 -0.144810 -0.053167 -0.043081 0.160164 0.054656 -0.000679 0.008922 -0.018846 0.085438 -0.070102 0.026178 0.043924 10.466179 8.480253 1.066872 0.283934 10.524340 -1.527542 12.393943 0.001505 97 O 2.649145 0.615112 19.139035 -0.826831 47.687790 0.84366002E+03 0.22654180E+05 10.490489 9.049396 0.021596 2.015499 0.994627 31.477104 86.879398 0.626646 0.364001 -1.137322 -0.020659 0.003519 -0.083786 0.086367 0.017291 0.025738 -0.021359 -0.007058 0.004630 -0.043341 0.016871 0.026470 11.731730 17.066440 -5.582034 -0.862304 9.961194 0.125879 8.167557 -0.000244 98 O 2.537955 10.093979 11.964525 -0.735417 45.483079 0.86013286E+03 0.23538718E+05 10.529760 9.492482 -0.102124 1.947905 0.995684 33.621544 98.107868 0.569723 0.392849 -1.100186 0.089267 0.043191 0.082836 0.129213 -0.031364 -0.114785 0.032607 -0.169776 0.053762 -0.165999 0.038251 0.127748 11.069494 8.296400 1.208114 -0.693264 8.825863 1.373319 16.086218 0.018871 99 O 1.247822 9.146627 13.451154 -0.632483 36.330493 0.59014599E+03 0.14501685E+05 8.659456 7.495112 0.656112 2.245780 0.997209 28.619279 75.724237 0.698263 0.356967 -1.142147 0.022785 0.008257 0.080801 0.084357 0.018486 -0.036603 -0.007026 -0.017058 -0.307902 -0.111366 0.035631 0.075735 9.528801 12.068790 4.103247 0.433686 9.367012 1.328717 7.150602 -0.000523 100 O 2.498777 6.899665 11.457768 -0.978865 66.695363 0.12476386E+04 0.37067028E+05 13.228683 11.051200 -0.424589 1.814802 0.997726 36.555974 107.284205 0.561624 0.367081 -1.131179 0.027209 0.043904 0.009346 0.052490 0.022577 0.004493 -0.009181 0.047765 0.072662 -0.046445 0.020636 0.025809 15.366018 20.718281 -3.982442 6.847782 10.204346 -0.714616 15.175427 0.000157 101 O 3.998381 5.018302 11.735328 -0.908076 48.356507 0.10359948E+04 0.29519812E+05 10.825543 10.247137 -0.242766 1.889521 0.996286 35.276442 102.956538 0.565550 0.380083 -1.116123 0.154270 -0.041334 0.043688 0.165579 -0.086470 -0.006592 -0.019317 0.029989 0.170538 -0.118254 0.051774 0.066481 11.185598 9.096655 -1.125313 0.402240 11.119537 1.644798 13.340603 0.014558 102 O -0.705503 7.286612 12.401893 -0.829840 47.958047 0.84909646E+03 0.22835643E+05 10.538933 9.084054 0.019196 2.013622 0.994654 31.543937 87.117131 0.624908 0.364446 -1.137033 0.020590 0.000013 0.085034 0.087492 -0.017435 0.024612 0.022071 -0.004387 0.004780 -0.042920 0.016771 0.026149 11.795919 17.142723 5.646361 -0.816254 10.053516 -0.081594 8.191518 -0.000049 103 O -0.594312 3.422480 19.576402 -0.737916 47.327854 0.90534331E+03 0.25131801E+05 10.888529 9.801191 -0.236517 1.903173 0.995148 34.129771 100.780745 0.554524 0.397902 -1.095084 -0.094385 0.038392 -0.086904 0.133921 0.026292 -0.129196 -0.045952 -0.185654 0.036413 -0.184040 0.038929 0.145111 11.470647 8.622900 -1.292647 -0.664930 9.136322 -1.485446 16.652719 0.025519 104 O 0.695821 2.475127 18.089773 -0.629838 36.316140 0.58982490E+03 0.14494915E+05 8.660879 7.494863 0.648410 2.244486 0.997078 28.590388 75.703444 0.697876 0.357138 -1.141767 -0.022464 0.008191 -0.078421 0.081986 -0.018857 -0.035788 0.005475 -0.015371 -0.309543 -0.111434 0.035790 0.075643 9.531106 12.071433 -4.099861 0.440685 9.339624 -1.328389 7.182261 -0.001156 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.138475 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= 32117 The rms potential error without charges in kcal/mol is= 3.41030 The rms potential error with partial charges in kcal/mol is= 1.48098 The RRMSE value at monopole order= 0.43427 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.47782 The RRMSE value at monopole order with cloud penetration is= 0.43334 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73998 The RRMSE value at dipole order= 0.21698 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72966 The RRMSE value at dipole order with cloud penetration= 0.21396 ****************************************************** 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.