100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.704700 0.000000 0.000000 }, { 4.352369 10.359443 0.000000 }, { 4.352248 0.000026 17.186798 }] Sc 9.792718 2.589880 12.521270 1.863208 Sc 5.440364 2.589881 13.258927 1.862372 Sc 7.616599 7.769589 4.665528 1.863314 Sc 11.968953 7.769588 3.927871 1.862449 C 6.406073 7.069096 12.896629 -0.085679 C 12.161279 3.726308 10.878556 0.690193 C 12.640916 4.508237 9.694729 -0.046320 C 11.692981 4.849683 8.739831 -0.091793 C 5.273259 4.762250 9.539704 -0.079759 C 8.827027 8.470107 12.896629 -0.086938 C 7.424177 1.453446 10.878556 0.691967 C 6.944553 0.671514 9.694729 -0.047262 C 7.892500 0.330065 8.739831 -0.092517 C 5.607512 0.417500 9.539704 -0.081459 C 8.827025 7.069096 12.883568 -0.084387 C 11.776507 3.726314 14.901641 0.693975 C 11.296872 4.508247 16.085468 -0.047961 C 12.244809 4.849695 17.040366 -0.090667 C 9.959830 4.762261 16.240493 -0.080417 C 15.110776 8.470107 12.883568 -0.084199 C 7.808901 1.453452 14.901641 0.693259 C 8.288521 0.671523 16.085468 -0.047106 C 7.340573 0.330078 17.040366 -0.091464 C 9.625562 0.417510 16.240493 -0.078821 C 11.003244 3.290373 4.290169 -0.085732 C 5.248038 6.633161 6.308242 0.690132 C 4.768401 5.851232 7.492069 -0.046171 C 5.716336 5.509786 8.446967 -0.091811 C 12.136058 5.597219 7.647094 -0.079739 C 8.582290 1.889362 4.290169 -0.086949 C 9.985140 8.906023 6.308242 0.691813 C 10.464764 9.687955 7.492069 -0.045575 C 9.516817 10.029404 8.446967 -0.090737 C 11.801805 9.941969 7.647094 -0.078901 C 8.582292 3.290373 4.303230 -0.084431 C 5.632810 6.633155 2.285157 0.693919 C 6.112445 5.851222 1.101330 -0.047670 C 5.164508 5.509774 0.146432 -0.090700 C 7.449487 5.597208 0.946305 -0.080566 C 2.298541 1.889362 4.303230 -0.084160 C 9.600416 8.906017 2.285157 0.693193 C 9.120796 9.687946 1.101330 -0.046859 C 10.068744 10.029391 0.146432 -0.091429 C 7.783755 9.941959 0.946305 -0.078888 C 7.616545 4.924070 12.890098 0.682067 C 7.616548 6.399047 12.890098 -0.043252 C 11.968886 0.255691 12.890098 0.682123 C 7.616553 9.140156 12.890098 -0.042840 C 9.792772 5.435399 4.296700 0.682023 C 9.792769 3.960422 4.296700 -0.043291 C 5.440431 10.103778 4.296700 0.682094 C 9.792764 1.219313 4.296700 -0.042737 O 8.645442 4.314105 12.530551 -0.662741 O 11.002682 3.428164 11.028768 -0.619100 O 13.008240 3.433137 11.761613 -0.698140 O 10.939994 0.865654 12.530551 -0.661755 O 8.582772 1.751591 11.028768 -0.619897 O 6.577205 1.746620 11.761613 -0.698823 O 6.587646 4.314106 13.249646 -0.661331 O 12.935103 3.428169 14.751429 -0.620657 O 10.929544 3.433141 14.018584 -0.700532 O 4.293081 0.865655 13.249646 -0.662689 O 6.650306 1.751597 14.751429 -0.620604 O 8.655874 1.746623 14.018584 -0.699419 O 8.763875 6.045364 4.656247 -0.662698 O 6.406635 6.931305 6.158030 -0.618865 O 4.401077 6.926332 5.425185 -0.698154 O 6.469323 9.493815 4.656247 -0.661520 O 8.826545 8.607878 6.158030 -0.620026 O 10.832112 8.612849 5.425185 -0.699268 O 10.821671 6.045363 3.937152 -0.661354 O 4.474214 6.931300 2.435369 -0.620693 O 6.479773 6.926328 3.168214 -0.700528 O 13.116236 9.493814 3.937152 -0.662801 O 10.759011 8.607872 2.435369 -0.620628 O 8.753443 8.612846 3.168214 -0.699313 H 14.123616 6.499223 12.912441 0.113492 H 10.609331 4.520356 8.869247 0.117393 H 6.021336 4.363517 10.301939 0.109982 H 9.814272 9.039980 12.912441 0.114853 H 8.976148 0.659392 8.869247 0.118235 H 4.859426 0.816236 10.301939 0.109712 H 9.814180 6.499223 12.867756 0.113968 H 13.328545 4.520369 16.910950 0.117532 H 9.211752 4.363524 15.478258 0.110783 H 14.123534 9.039980 12.867756 0.113636 H 6.256839 0.659404 16.910950 0.117049 H 10.373649 0.816244 15.478258 0.109416 H 3.285701 3.860246 4.274357 0.113465 H 6.799986 5.839113 8.317551 0.117449 H 11.387981 5.995952 6.884859 0.110064 H 7.595045 1.319489 4.274357 0.114825 H 8.420112 9.727737 8.369627 0.117997 H 12.552154 9.544580 6.886406 0.110173 H 7.595137 3.860246 4.319042 0.113949 H 4.080772 5.839100 0.275848 0.117556 H 8.199828 5.994598 1.706993 0.110855 H 3.285783 1.319489 4.319042 0.113657 H 11.152478 9.700065 0.275848 0.117067 H 7.033405 9.544572 1.706993 0.109511 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 Sc 9.792718 2.589880 12.521270 1.863208 94.511825 0.14051060E+04 0.41803073E+05 16.978656 12.344211 0.103469 1.955390 0.999651 39.671561 106.209446 0.506242 0.406676 -1.134264 0.000685 0.000353 -0.002894 0.002995 0.013117 0.000434 0.000250 -0.146020 0.115384 -0.093411 0.038458 0.054953 21.534330 25.054031 -0.422361 -0.000079 19.944530 0.001516 19.604428 0.000016 2 Sc 5.440364 2.589881 13.258927 1.862372 94.561359 0.14063370E+04 0.41847425E+05 16.980091 12.346412 0.106809 1.956191 0.999635 39.685737 106.245351 0.506411 0.406465 -1.134450 -0.000693 0.000077 0.003039 0.003118 -0.012033 -0.000076 -0.000169 -0.146194 0.113422 -0.092985 0.037806 0.055179 21.534480 25.054422 0.417748 0.000189 19.943013 -0.001488 19.606004 0.000016 3 Sc 7.616599 7.769589 4.665528 1.863314 94.497625 0.14052261E+04 0.41807711E+05 16.976345 12.344054 0.103684 1.955492 0.999650 39.670338 106.208968 0.506285 0.406631 -1.134291 -0.000698 -0.000327 0.002952 0.003051 0.013043 0.000304 0.000240 -0.146171 0.115555 -0.093500 0.038515 0.054985 21.528548 25.054723 -0.423240 -0.003470 19.939767 -0.006361 19.591152 0.000015 4 Sc 11.968953 7.769588 3.927871 1.862449 94.569072 0.14062187E+04 0.41843401E+05 16.981917 12.346532 0.106467 1.956105 0.999634 39.685325 106.246721 0.506365 0.406507 -1.134411 0.000654 -0.000050 -0.002994 0.003065 -0.012071 -0.000099 -0.000192 -0.146073 0.113267 -0.092905 0.037754 0.055152 21.539013 25.058597 0.417571 -0.001204 19.946506 -0.000464 19.611935 0.000015 5 C 6.406073 7.069096 12.896629 -0.085679 37.263930 0.48898628E+03 0.11789203E+05 9.582299 7.305310 0.117915 1.999605 0.999578 29.745084 85.413247 0.620735 0.409272 -1.073326 0.032840 0.008990 0.004380 0.034329 0.021168 -0.003097 -0.005541 0.028841 0.043229 -0.033072 0.010901 0.022171 11.009769 10.300803 -0.447671 0.082392 17.794269 0.257409 4.934234 0.000004 6 C 12.161279 3.726308 10.878556 0.690193 22.399153 0.21252228E+03 0.42544879E+04 7.484957 5.276572 -0.187889 2.021052 0.999048 21.209703 59.710226 0.622777 0.491282 -1.002707 -0.018730 -0.035617 0.061933 0.073858 -0.031033 0.003502 0.083008 -0.112959 -0.077251 -0.083313 -0.038013 0.121326 9.124458 10.004731 1.432750 -1.224578 6.570341 -3.948259 10.798301 -0.000023 7 C 12.640916 4.508237 9.694729 -0.046320 37.786684 0.44509102E+03 0.10476278E+05 9.826151 7.038907 -0.042125 1.987447 0.999147 27.762106 78.638793 0.623383 0.417439 -1.068573 0.023329 0.040621 -0.045066 0.065002 -0.004140 -0.008108 0.012090 -0.046926 0.031417 -0.030376 0.002157 0.028218 12.088438 11.259265 1.801703 -1.477509 8.941425 -6.600255 16.064625 0.000040 8 C 11.692981 4.849683 8.739831 -0.091793 36.800039 0.48084759E+03 0.11528532E+05 9.448595 7.206238 0.139469 2.005197 0.999580 29.617818 84.429893 0.630810 0.404987 -1.077639 0.029929 0.001596 -0.000735 0.029980 0.001904 -0.007114 0.018825 0.004314 -0.063218 -0.031433 0.013413 0.018020 10.850116 10.086364 1.319865 -0.321845 8.307555 -5.506729 14.156430 0.000009 9 C 5.273259 4.762250 9.539704 -0.079759 37.080763 0.49441927E+03 0.11976712E+05 9.632374 7.400494 0.155233 2.015317 0.999585 29.775712 86.256434 0.608705 0.415391 -1.067249 -0.027479 0.005032 -0.023864 0.036741 -0.016739 0.020846 0.009942 -0.017387 0.009221 -0.034493 0.015260 0.019233 11.031680 10.858678 1.341349 -0.731972 8.578135 -5.460621 13.658225 0.000007 10 C 8.827027 8.470107 12.896629 -0.086938 37.276377 0.48924921E+03 0.11797074E+05 9.584806 7.307660 0.114542 1.998667 0.999597 29.750035 85.431765 0.620589 0.409315 -1.073303 -0.034041 -0.010305 0.004398 0.035837 0.020237 0.002965 0.005600 0.027635 0.043787 -0.032078 0.010688 0.021390 11.012781 10.300654 -0.448134 -0.082035 17.801624 -0.258016 4.936064 0.000005 11 C 7.424177 1.453446 10.878556 0.691967 22.366047 0.21221190E+03 0.42470109E+04 7.480341 5.274562 -0.189128 2.020884 0.999068 21.192947 59.667430 0.622527 0.491625 -1.002463 0.019684 0.036249 0.063098 0.075385 -0.030772 -0.003377 -0.082761 -0.113218 -0.074831 -0.082667 -0.038376 0.121043 9.116199 10.001157 1.431098 1.222636 6.563805 3.941600 10.783636 -0.000023 12 C 6.944553 0.671514 9.694729 -0.047262 37.795605 0.44560797E+03 0.10491833E+05 9.827959 7.043522 -0.046022 1.986162 0.999129 27.780757 78.712736 0.623088 0.417502 -1.068498 -0.023678 -0.040230 -0.046148 0.065641 -0.004207 0.008558 -0.012916 -0.047176 0.031615 -0.030686 0.001514 0.029172 12.084209 11.267967 1.798871 1.471921 8.936175 6.591358 16.048485 0.000039 13 C 7.892500 0.330065 8.739831 -0.092517 36.800962 0.48094157E+03 0.11530802E+05 9.446545 7.204981 0.144178 2.006489 0.999571 29.623350 84.432638 0.631152 0.404767 -1.077837 -0.030870 -0.002448 -0.001484 0.031002 0.001827 0.006116 -0.019276 0.002349 -0.061128 -0.030858 0.012124 0.018733 10.847979 10.088725 1.317938 0.319089 8.305010 5.504604 14.150200 0.000010 14 C 5.607512 0.417500 9.539704 -0.081459 36.955333 0.49468793E+03 0.11984941E+05 9.611172 7.401934 0.161936 2.017379 0.999611 29.787559 86.299161 0.608711 0.415327 -1.067281 0.029087 -0.003718 -0.021220 0.036197 -0.017387 -0.020622 -0.010517 -0.018329 0.009630 -0.035169 0.016094 0.019075 10.993543 10.864317 1.346817 0.736159 8.542810 5.418782 13.573503 0.000010 15 C 8.827025 7.069096 12.883568 -0.084387 37.188060 0.48776568E+03 0.11752017E+05 9.569393 7.296132 0.113334 1.998921 0.999600 29.704420 85.258575 0.621154 0.409266 -1.073368 -0.034874 0.009849 -0.004308 0.036493 -0.020582 -0.002431 0.005929 0.027547 0.042723 -0.032249 0.010975 0.021274 10.994486 10.286696 0.449584 0.082564 17.768276 -0.257483 4.928487 0.000005 16 C 11.776507 3.726314 14.901641 0.693975 22.334117 0.21180679E+03 0.42368014E+04 7.473292 5.269318 -0.187246 2.021858 0.999094 21.171123 59.587639 0.622885 0.491587 -1.002501 0.019791 -0.034537 -0.063024 0.074542 0.030548 0.004176 -0.084682 -0.111134 -0.075365 -0.084621 -0.037138 0.121759 9.109261 9.989673 -1.430617 -1.223092 6.559979 3.940029 10.778133 -0.000023 17 C 11.296872 4.508247 16.085468 -0.047961 37.870714 0.44622851E+03 0.10510320E+05 9.842098 7.049134 -0.046856 1.985599 0.999151 27.798226 78.782171 0.622733 0.417586 -1.068421 -0.023332 0.038847 0.044744 0.063683 0.004531 -0.008159 -0.012959 -0.046432 0.032130 -0.030281 0.001273 0.029008 12.109015 11.278445 -1.805919 -1.482696 8.956721 6.613457 16.091878 0.000043 18 C 12.244809 4.849695 17.040366 -0.090667 36.723328 0.47969443E+03 0.11493364E+05 9.433830 7.195871 0.143410 2.006771 0.999568 29.584546 84.292638 0.631525 0.404793 -1.077826 -0.030797 0.002621 0.000832 0.030920 -0.003065 -0.006914 -0.019089 0.004526 -0.061908 -0.031465 0.013846 0.017619 10.831983 10.074298 -1.318969 -0.322972 8.293778 5.495379 14.127873 0.000005 19 C 9.959830 4.762261 16.240493 -0.080417 37.068534 0.49419397E+03 0.11969559E+05 9.629322 7.397947 0.159455 2.016724 0.999570 29.769775 86.225323 0.608932 0.415295 -1.067340 0.029113 0.005808 0.024051 0.038207 0.017145 0.020698 -0.010620 -0.016667 0.008888 -0.034800 0.015703 0.019097 11.028049 10.856335 -1.341661 -0.733574 8.576321 5.458783 13.651490 0.000003 20 C 15.110776 8.470107 12.883568 -0.084199 37.160883 0.48727744E+03 0.11736893E+05 9.563206 7.290993 0.117825 2.000341 0.999592 29.691487 85.199249 0.621586 0.409099 -1.073516 0.034318 -0.009845 -0.004381 0.035970 -0.021557 0.002586 -0.005895 0.027008 0.042689 -0.032880 0.011002 0.021877 10.987546 10.283711 0.446929 -0.082646 17.753632 0.256712 4.925294 0.000005 21 C 7.808901 1.453452 14.901641 0.693259 22.338111 0.21185003E+03 0.42378580E+04 7.474575 5.270119 -0.189639 2.021004 0.999093 21.171178 59.588005 0.622794 0.491636 -1.002482 -0.020046 0.034552 -0.063425 0.074956 0.031581 -0.003706 0.083411 -0.111106 -0.075492 -0.083844 -0.037181 0.121025 9.110856 9.991280 -1.430253 1.221971 6.561381 -3.941285 10.779908 -0.000023 22 C 8.288521 0.671523 16.085468 -0.047106 37.852928 0.44600910E+03 0.10504099E+05 9.840076 7.048131 -0.051637 1.984283 0.999138 27.790306 78.761612 0.622667 0.417672 -1.068342 0.023164 -0.038778 0.046414 0.064765 0.005139 0.008238 0.012389 -0.044765 0.032697 -0.029666 0.001500 0.028166 12.105934 11.276263 -1.805283 1.481817 8.955288 -6.611647 16.086250 0.000040 23 C 7.340573 0.330078 17.040366 -0.091464 36.790365 0.48078934E+03 0.11527196E+05 9.448918 7.207353 0.137941 2.004782 0.999540 29.613331 84.427127 0.630535 0.405161 -1.077485 0.029801 -0.002806 0.000837 0.029945 -0.002982 0.006961 0.019237 0.004544 -0.063698 -0.031983 0.014121 0.017862 10.849714 10.086088 -1.319405 0.322095 8.308583 -5.507459 14.154470 0.000009 24 C 9.625562 0.417510 16.240493 -0.078821 36.999720 0.49304253E+03 0.11934388E+05 9.616992 7.388879 0.160031 2.017485 0.999584 29.733754 86.087188 0.609377 0.415245 -1.067401 -0.027305 -0.006034 0.022385 0.035820 0.017991 -0.020934 0.009319 -0.016444 0.007691 -0.034855 0.014249 0.020606 11.013282 10.843314 -1.337846 0.729269 8.565062 -5.450290 13.631469 0.000008 25 C 11.003244 3.290373 4.290169 -0.085732 37.265241 0.48902401E+03 0.11790341E+05 9.582437 7.305527 0.117839 1.999554 0.999578 29.746633 85.418542 0.620734 0.409265 -1.073331 -0.032845 -0.008988 -0.004322 0.034326 0.021181 -0.003100 -0.005576 0.028839 0.043134 -0.033071 0.010873 0.022197 11.009459 10.300879 -0.448321 0.082753 17.793114 0.258162 4.934385 -0.000001 26 C 5.248038 6.633161 6.308242 0.690132 22.398764 0.21251482E+03 0.42542785E+04 7.484751 5.276373 -0.187271 2.021273 0.999049 21.208988 59.706756 0.622811 0.491262 -1.002722 0.018700 0.035653 -0.061888 0.073830 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50.524229 0.74226811E+03 0.19376469E+05 10.903807 8.513938 -0.037104 1.998123 0.996966 30.472078 83.951815 0.640709 0.366211 -1.131336 -0.067531 0.045111 0.064457 0.103683 -0.031504 -0.016971 -0.067854 -0.066647 -0.036584 -0.079150 -0.009497 0.088647 12.700617 13.667754 -2.435572 -5.323117 9.064207 4.116929 15.369890 0.000001 71 O 10.821671 6.045363 3.937152 -0.661354 47.056001 0.65421949E+03 0.16554562E+05 10.445267 7.983784 -0.004320 2.023237 0.997011 29.487293 80.098207 0.662501 0.365364 -1.131497 -0.060977 -0.063943 -0.003629 0.088431 0.020793 0.016190 -0.016569 0.084354 0.209443 -0.084499 0.009872 0.074627 12.424642 15.430772 6.897394 -1.132861 14.868384 -1.121261 6.974770 0.000003 72 O 4.474214 6.931300 2.435369 -0.620693 43.819675 0.56916955E+03 0.13901077E+05 9.944089 7.422103 0.090782 2.074645 0.996874 28.142117 74.951246 0.690964 0.362947 -1.134073 0.057463 -0.023831 -0.035094 0.071425 0.005356 -0.008504 -0.070259 -0.042000 -0.147522 -0.086813 0.002916 0.083898 12.033232 18.097040 -3.874401 -4.899746 7.894032 2.637588 10.108625 0.000002 73 O 6.479773 6.926328 3.168214 -0.700528 50.566365 0.74315185E+03 0.19404709E+05 10.907651 8.517767 -0.035124 1.998440 0.996990 30.491591 84.008260 0.640724 0.366105 -1.131454 -0.066796 -0.043634 -0.063982 0.102271 0.030579 0.016276 -0.068882 -0.067394 -0.037679 -0.078931 -0.010793 0.089724 12.702236 13.667314 2.436334 5.324398 9.065728 4.117591 15.373666 0.000001 74 O 13.116236 9.493814 3.937152 -0.662801 47.135547 0.65554499E+03 0.16596427E+05 10.455372 7.990720 -0.004826 2.022403 0.996922 29.519701 80.205212 0.662359 0.365259 -1.131584 0.059330 0.062888 -0.004261 0.086563 0.019965 -0.016660 0.016445 0.084773 0.210684 -0.084499 0.009278 0.075221 12.437554 15.445940 6.905418 1.133665 14.885597 1.122418 6.981126 0.000002 75 O 10.759011 8.607872 2.435369 -0.620628 43.810041 0.56903111E+03 0.13896730E+05 9.942417 7.420961 0.089478 2.074354 0.996883 28.139752 74.940224 0.691057 0.362924 -1.134101 -0.057701 0.023603 -0.035933 0.071957 0.005615 0.009010 0.070256 -0.040913 -0.147657 -0.086994 0.003398 0.083597 12.031047 18.092809 -3.873261 4.899545 7.892801 -2.637512 10.107530 0.000002 76 O 8.753443 8.612846 3.168214 -0.699313 50.464727 0.74135065E+03 0.19345164E+05 10.892694 8.506943 -0.035408 1.998926 0.997043 30.455456 83.870634 0.641214 0.366062 -1.131532 0.067598 0.044505 -0.064378 0.103415 0.031090 -0.016978 0.067796 -0.066886 -0.035255 -0.078814 -0.009730 0.088544 12.684501 13.650176 2.435691 -5.318398 9.055598 -4.112606 15.347731 0.000001 77 H 14.123616 6.499223 12.912441 0.113492 1.693733 0.14179523E+02 0.15807279E+03 2.205085 2.086771 -1.164964 2.272022 0.997334 4.017596 11.376212 0.477080 1.151646 -0.739586 -0.052981 -0.029190 0.002470 0.060541 0.008353 -0.001136 0.000601 0.024770 -0.073491 -0.024551 -0.002652 0.027203 2.240297 2.670458 0.582079 0.006518 2.326522 0.028637 1.723910 -0.000019 78 H 10.609331 4.520356 8.869247 0.117393 1.677701 0.13993241E+02 0.15461298E+03 2.143045 2.036657 -1.199008 2.253697 0.997574 3.916933 10.841750 0.498689 1.111600 -0.750349 -0.055569 -0.020540 0.005034 0.059458 0.008029 0.004484 -0.007351 0.037288 -0.025458 -0.021270 -0.003539 0.024809 2.163801 2.785203 0.350673 -0.150571 1.815168 -0.156606 1.891032 -0.000020 79 H 6.021336 4.363517 10.301939 0.109982 1.557963 0.12682936E+02 0.13981700E+03 2.211305 2.066171 -1.304785 2.215060 0.994086 4.290746 12.759545 0.440172 1.262245 -0.710849 0.041075 -0.023073 0.036302 0.059476 -0.004415 0.012397 -0.010055 0.031772 -0.014263 -0.020406 -0.005006 0.025412 2.286368 2.305815 -0.276886 0.619588 1.998273 -0.418711 2.555015 -0.000019 80 H 9.814272 9.039980 12.912441 0.114853 1.687392 0.14115496E+02 0.15719810E+03 2.200802 2.083039 -1.164098 2.273081 0.997299 4.008863 11.349694 0.477117 1.152736 -0.739331 0.051942 0.028739 0.002559 0.059417 0.008713 0.000986 -0.000722 0.025087 -0.073392 -0.024519 -0.002996 0.027515 2.235828 2.664608 0.580173 -0.006395 2.321724 -0.028564 1.721151 -0.000019 81 H 8.976148 0.659392 8.869247 0.118235 1.677225 0.13988764E+02 0.15457707E+03 2.144015 2.037373 -1.201076 2.253039 0.997643 3.917388 10.849426 0.498135 1.112739 -0.750031 0.054781 0.020187 0.005199 0.058613 0.008332 -0.004653 0.007400 0.037456 -0.025676 -0.021501 -0.003560 0.025061 2.165017 2.787640 0.350839 0.150787 1.815718 0.156838 1.891692 -0.000020 82 H 4.859426 0.816236 10.301939 0.109712 1.556927 0.12683985E+02 0.13984700E+03 2.210816 2.066594 -1.309698 2.212659 0.994014 4.297299 12.784519 0.439970 1.262659 -0.710711 -0.041101 0.023011 0.036179 0.059394 -0.004466 -0.012440 0.009897 0.031901 -0.014099 -0.020293 -0.005177 0.025469 2.285305 2.305061 -0.275619 -0.617352 1.997671 0.418934 2.553183 -0.000019 83 H 9.814180 6.499223 12.867756 0.113968 1.690310 0.14141681E+02 0.15753249E+03 2.201368 2.083381 -1.160120 2.274248 0.997339 4.012542 11.354537 0.477715 1.150980 -0.739754 0.052575 -0.029188 -0.002676 0.060194 -0.008335 -0.000901 -0.000720 0.024833 -0.073732 -0.024627 -0.002625 0.027251 2.236443 2.665625 -0.580658 0.006561 2.322374 -0.028592 1.721331 -0.000019 84 H 13.328545 4.520369 16.910950 0.117532 1.680696 0.14024578E+02 0.15505110E+03 2.145814 2.039077 -1.198259 2.253869 0.997591 3.920417 10.855801 0.498325 1.111754 -0.750297 0.055306 -0.020265 -0.005140 0.059126 -0.008332 0.004545 0.007309 0.037675 -0.025921 -0.021459 -0.003726 0.025185 2.166670 2.789688 -0.351598 -0.151134 1.817209 0.157037 1.893113 -0.000019 85 H 9.211752 4.363524 15.478258 0.110783 1.559286 0.12696558E+02 0.14000935E+03 2.212615 2.067292 -1.306731 2.214200 0.994001 4.292312 12.767501 0.440034 1.262260 -0.710823 -0.040529 -0.022799 -0.035828 0.058703 0.004806 0.012762 0.010224 0.032302 -0.013816 -0.020712 -0.005313 0.026025 2.287684 2.307202 0.277171 0.620010 1.999411 0.419053 2.556440 -0.000019 86 H 14.123534 9.039980 12.867756 0.113636 1.696387 0.14205760E+02 0.15843564E+03 2.207133 2.088453 -1.165633 2.271437 0.997410 4.020287 11.385691 0.476981 1.151374 -0.739643 -0.052884 0.028929 -0.002599 0.060336 -0.008510 0.000984 0.000780 0.024726 -0.073832 -0.024669 -0.002655 0.027324 2.242471 2.673612 -0.583183 -0.006676 2.328680 0.028704 1.725120 -0.000019 87 H 6.256839 0.659404 16.910950 0.117049 1.679034 0.14006852E+02 0.15478353E+03 2.142892 2.036603 -1.192509 2.255852 0.997498 3.919443 10.845409 0.499135 1.110461 -0.750626 -0.055751 0.020486 -0.005311 0.059632 -0.008208 -0.004670 -0.007522 0.037617 -0.025549 -0.021623 -0.003445 0.025069 2.163591 2.784812 -0.350621 0.150655 1.815085 -0.156695 1.890875 -0.000020 88 H 10.373649 0.816244 15.478258 0.109416 1.561267 0.12713413E+02 0.14021865E+03 2.213176 2.067650 -1.301261 2.215878 0.994062 4.293918 12.766483 0.440392 1.261024 -0.711114 0.040972 0.023034 -0.036529 0.059528 0.004627 -0.012449 -0.010162 0.032260 -0.014052 -0.020634 -0.005076 0.025710 2.288388 2.307964 0.277508 -0.620662 1.999858 -0.419410 2.557343 -0.000019 89 H 3.285701 3.860246 4.274357 0.113465 1.693964 0.14182025E+02 0.15810680E+03 2.205216 2.086898 -1.165088 2.271929 0.997334 4.017938 11.377198 0.477088 1.151583 -0.739600 0.052978 0.029189 -0.002464 0.060537 0.008352 -0.001137 0.000599 0.024773 -0.073500 -0.024554 -0.002652 0.027206 2.240391 2.670563 0.582051 0.006608 2.326513 0.028688 1.724097 -0.000019 90 H 6.799986 5.839113 8.317551 0.117449 1.677973 0.13997370E+02 0.15467437E+03 2.143560 2.037191 -1.199215 2.253663 0.997572 3.917194 10.844026 0.498524 1.111856 -0.750284 0.055574 0.020563 -0.005059 0.059472 0.008029 0.004469 -0.007354 0.037295 -0.025497 -0.021271 -0.003545 0.024816 2.164239 2.785737 0.350599 -0.150587 1.815357 -0.156649 1.891621 -0.000020 91 H 11.387981 5.995952 6.884859 0.110064 1.557550 0.12677998E+02 0.13975064E+03 2.211060 2.065882 -1.304844 2.215121 0.994083 4.289990 12.757256 0.440161 1.262384 -0.710821 -0.041092 0.023081 -0.036317 0.059500 -0.004429 0.012401 -0.010058 0.031779 -0.014278 -0.020409 -0.005015 0.025424 2.286167 2.305588 -0.276802 0.619536 1.997978 -0.418565 2.554934 -0.000019 92 H 7.595045 1.319489 4.274357 0.114825 1.687900 0.14119906E+02 0.15725933E+03 2.201218 2.083338 -1.164234 2.272980 0.997299 4.009417 11.351659 0.477092 1.152707 -0.739336 -0.051941 -0.028744 -0.002553 0.059419 0.008716 0.000992 -0.000719 0.025095 -0.073422 -0.024529 -0.002995 0.027525 2.236275 2.665242 0.580281 -0.006465 2.322010 -0.028482 1.721574 -0.000019 93 H 8.420112 9.727737 8.369627 0.117997 1.669968 0.13945885E+02 0.15395588E+03 2.137557 2.034398 -1.194312 2.257488 0.997382 3.902492 10.796326 0.498538 1.112903 -0.750145 -0.057078 -0.016971 0.000976 0.059555 0.007460 -0.006483 0.007769 0.038407 -0.024688 -0.022259 -0.003224 0.025483 2.154990 2.799799 0.332180 0.111357 1.797924 0.134804 1.867248 -0.000019 94 H 12.552154 9.544580 6.886406 0.110173 1.559466 0.12695138E+02 0.13997894E+03 2.212381 2.066894 -1.303493 2.215635 0.993999 4.290332 12.757715 0.440200 1.261916 -0.710927 0.041728 -0.022874 -0.036028 0.059686 -0.004524 -0.012505 0.009893 0.032227 -0.014273 -0.020392 -0.005278 0.025671 2.287626 2.308927 -0.277485 -0.621143 1.998524 0.418187 2.555427 -0.000019 95 H 7.595137 3.860246 4.319042 0.113949 1.690482 0.14143398E+02 0.15755568E+03 2.201459 2.083459 -1.160225 2.274173 0.997339 4.012789 11.355211 0.477725 1.150927 -0.739766 -0.052573 0.029189 0.002679 0.060192 -0.008335 -0.000898 -0.000725 0.024835 -0.073728 -0.024626 -0.002626 0.027252 2.236524 2.665827 -0.580692 0.006502 2.322240 -0.028574 1.721506 -0.000019 96 H 4.080772 5.839100 0.275848 0.117556 1.680943 0.14026518E+02 0.15507883E+03 2.146076 2.039255 -1.198361 2.253821 0.997592 3.920615 10.856777 0.498286 1.111795 -0.750286 -0.055318 0.020257 0.005141 0.059134 -0.008331 0.004548 0.007303 0.037683 -0.025938 -0.021457 -0.003736 0.025192 2.166979 2.790226 -0.351709 -0.151206 1.817430 0.157016 1.893281 -0.000020 97 H 8.199828 5.994598 1.706993 0.110855 1.558560 0.12691283E+02 0.13993453E+03 2.211920 2.066883 -1.302674 2.215984 0.993913 4.290269 12.760036 0.440078 1.262285 -0.710830 0.040829 0.022732 0.035702 0.058809 0.004735 0.012742 0.010223 0.032412 -0.013915 -0.020755 -0.005274 0.026029 2.286714 2.308385 0.277121 0.620466 1.997885 0.417394 2.553871 -0.000019 98 H 3.285783 1.319489 4.319042 0.113657 1.696184 0.14204131E+02 0.15841414E+03 2.207046 2.088409 -1.165416 2.271558 0.997412 4.020036 11.385144 0.476957 1.151457 -0.739624 0.052884 -0.028945 0.002634 0.060344 -0.008524 0.000984 0.000769 0.024725 -0.073808 -0.024661 -0.002667 0.027327 2.242296 2.673273 -0.583030 -0.006621 2.328599 0.028850 1.725017 -0.000019 99 H 11.152478 9.700065 0.275848 0.117067 1.679261 0.14008389E+02 0.15480496E+03 2.143098 2.036717 -1.192352 2.255910 0.997503 3.919591 10.846018 0.499120 1.110464 -0.750624 0.055763 -0.020477 0.005312 0.059641 -0.008210 -0.004671 -0.007517 0.037628 -0.025566 -0.021623 -0.003455 0.025077 2.163853 2.785312 -0.350710 0.150720 1.815254 -0.156667 1.890994 -0.000020 100 H 7.033405 9.544572 1.706993 0.109511 1.561460 0.12717565E+02 0.14027929E+03 2.213670 2.068248 -1.300208 2.216435 0.993971 4.293582 12.767167 0.440235 1.261341 -0.711052 -0.041305 -0.022958 0.036297 0.059587 0.004619 -0.012488 -0.010131 0.032275 -0.014222 -0.020616 -0.005133 0.025749 2.288702 2.310438 0.277736 -0.621702 1.999403 -0.418196 2.556267 -0.000019 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000002 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= 14230 The rms potential error without charges in kcal/mol is= 1.53050 The rms potential error with partial charges in kcal/mol is= 0.60301 The RRMSE value at monopole order= 0.39400 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60530 The RRMSE value at monopole order with cloud penetration is= 0.39549 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33083 The RRMSE value at dipole order= 0.21616 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32979 The RRMSE value at dipole order with cloud penetration= 0.21548 ****************************************************** 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.