108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.006000 0.000000 0.000000 }, { 0.000000 11.480900 0.000000 }, { 0.000000 -0.308269 14.643356 }] Fe 9.236639 8.629788 1.944345 0.927211 Fe 8.877623 2.768807 10.085758 0.948140 Fe 4.233639 8.437427 5.377333 0.927162 Fe 3.874623 2.509239 11.879276 0.948186 Fe 0.769361 2.542843 12.699011 0.927191 Fe 1.128377 8.403824 4.557598 0.948229 Fe 5.772361 2.735204 9.266023 0.927162 Fe 6.131377 8.663392 2.764080 0.948269 Fe 0.000000 5.740450 0.000000 0.966093 Fe 5.003000 -0.154135 7.321678 0.966049 Fe 0.000000 0.000000 0.000000 0.989068 Fe 5.003000 5.586315 7.321678 0.989451 H 7.604560 9.707504 5.379969 0.031179 H 0.330198 5.420819 3.839488 0.032226 H 6.183708 6.500576 0.650165 0.029073 H 1.991194 11.155685 3.395794 0.026832 H 1.480888 7.711144 13.552426 0.029600 H 7.074242 11.373372 0.144969 0.033462 H 2.601560 7.359712 1.941709 0.031189 H 5.333198 0.165496 3.482190 0.032208 H 1.180708 10.566640 6.671513 0.029088 H 6.994194 5.911531 3.925884 0.026888 H 6.483888 9.047803 8.412608 0.029637 H 2.071242 5.693844 7.176709 0.033470 H 2.401440 1.465127 9.263387 0.031179 H 9.675802 5.751812 10.803868 0.032218 H 3.822292 4.672055 13.993191 0.029070 H 8.014806 0.016946 11.247562 0.026832 H 8.525112 3.461487 1.090930 0.029606 H 2.931758 -0.200741 14.498387 0.033445 H 7.404440 3.812919 12.701647 0.031191 H 4.672802 11.007135 11.161166 0.032204 H 8.825292 0.605991 7.971843 0.029091 H 3.011806 5.261100 10.717472 0.026885 H 3.522112 2.124828 6.230748 0.029647 H 7.934758 5.478787 7.466647 0.033471 C 8.315987 9.387039 4.847097 0.531383 C 0.182109 5.894236 3.078619 0.524078 C 7.149287 6.601993 0.697317 0.530180 C 1.314788 10.873477 2.714439 0.531902 C 1.006604 8.245481 14.162468 0.538643 C 7.245345 10.646879 0.771266 0.542231 C 3.312987 7.680177 2.474581 0.531371 C 5.185109 11.172980 4.243059 0.524128 C 2.146287 10.465223 6.624361 0.530182 C 6.317788 6.193739 4.607239 0.531999 C 6.009604 8.513465 7.802566 0.538685 C 2.242345 6.420337 6.550412 0.542228 C 1.690013 1.785592 9.796259 0.531393 C 9.823891 5.278395 11.564737 0.524083 C 2.856713 4.570638 13.946039 0.530185 C 8.691212 0.299154 11.928917 0.531915 C 8.999396 2.927150 0.480888 0.538642 C 2.760655 0.525752 13.872090 0.542190 C 6.693013 3.492454 12.168775 0.531387 C 4.820891 -0.000349 10.400297 0.524131 C 7.859713 0.707408 8.018995 0.530181 C 3.688212 4.978892 10.036117 0.531981 C 3.996396 2.659166 6.840790 0.538691 C 7.763655 4.752294 8.092944 0.542237 O 8.035819 9.160144 3.627013 -0.542270 O 9.413445 9.229083 5.385973 -0.488332 O 0.095457 7.138847 3.194741 -0.540868 O 0.006304 5.241148 2.055927 -0.497746 O 7.455571 7.457289 1.576797 -0.558310 O 7.921750 5.951009 -0.005418 -0.494229 O 0.849409 9.708656 2.871123 -0.551991 O 1.059435 0.169081 1.806697 -0.494827 O 0.271563 7.871622 0.317614 -0.547772 O 1.083049 9.456522 14.106238 -0.492448 O 8.452869 10.284628 0.903495 -0.533791 O 6.264957 10.174335 1.359782 -0.491447 O 3.032819 7.907072 3.694665 -0.542319 O 4.410445 7.838132 1.935705 -0.488222 O 5.098457 9.928369 4.126937 -0.540883 O 5.009304 0.345168 5.265751 -0.497829 O 2.452571 9.609926 5.744881 -0.558267 O 2.918750 11.116207 7.327096 -0.494181 O 5.852409 7.358560 4.450555 -0.552007 O 6.062435 5.417234 5.514981 -0.494859 O 5.274563 9.195593 7.004064 -0.547718 O 6.086049 7.302424 7.858796 -0.492516 O 3.449869 6.782587 6.418183 -0.533819 O 1.261957 6.892880 5.961896 -0.491354 O 1.970181 2.012487 11.016343 -0.542256 O 0.592555 1.943548 9.257383 -0.488256 O 9.910543 4.033784 11.448615 -0.540854 O -0.006304 5.931483 12.587429 -0.497748 O 2.550429 3.715342 13.066559 -0.558313 O 2.084250 5.529891 0.005418 -0.494232 O 9.156591 1.463975 11.772233 -0.552017 O 8.946565 11.003550 12.836659 -0.494833 O 9.734437 3.301009 14.325742 -0.547766 O 8.922951 1.716109 0.537118 -0.492455 O 1.553131 0.888003 13.739861 -0.533810 O 3.741043 0.998296 13.283574 -0.491459 O 6.973181 3.265559 10.948691 -0.542266 O 5.595555 3.334499 12.707651 -0.488219 O 4.907543 1.244262 10.516419 -0.540889 O 4.996696 10.827463 9.377605 -0.497816 O 7.553429 1.562705 8.898475 -0.558256 O 7.087250 0.056424 7.316260 -0.494180 O 4.153591 3.814071 10.192801 -0.552001 O 3.943565 5.755397 9.128375 -0.494865 O 4.731437 1.977038 7.639292 -0.547723 O 3.919951 3.870207 6.784560 -0.492516 O 6.556131 4.390044 8.225173 -0.533818 O 8.744043 4.279751 8.681460 -0.491373 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 9.236639 8.629788 1.944345 0.927211 90.191574 0.20048441E+04 0.65675513E+05 17.655452 15.610612 0.242179 1.879094 0.999047 53.071036 152.759019 0.410197 0.455817 -1.094203 -0.003828 -0.002032 0.008628 0.009655 -0.043505 -0.009117 0.071111 -0.034211 0.131306 -0.080908 -0.021614 0.102522 19.509368 21.036912 -0.726906 -0.440460 17.923679 -0.281056 19.567511 3.820228 2 Fe 8.877623 2.768807 10.085758 0.948140 113.682244 0.23822042E+04 0.80807996E+05 19.880517 16.598487 0.257801 1.893135 0.998475 52.125192 148.629497 0.416334 0.433700 -1.117044 0.000884 0.004192 -0.005854 0.007254 0.078911 -0.074549 -0.042384 0.096413 0.305286 -0.143353 -0.019202 0.162555 23.202328 28.255945 -0.789421 6.618291 17.870747 -0.323906 23.480293 3.854081 3 Fe 4.233639 8.437427 5.377333 0.927162 90.186083 0.20047012E+04 0.65670149E+05 17.655411 15.610600 0.241985 1.879043 0.999048 53.069110 152.756381 0.410173 0.455849 -1.094176 -0.003824 0.002054 -0.008650 0.009678 0.043389 0.009237 0.071876 -0.033666 0.132853 -0.081303 -0.022043 0.103346 19.509313 21.036978 0.726912 0.440594 17.923524 -0.281027 19.567437 3.820002 4 Fe 3.874623 2.509239 11.879276 0.948186 113.680545 0.23821540E+04 0.80805697E+05 19.880180 16.598210 0.257842 1.893159 0.998475 52.123965 148.624431 0.416342 0.433694 -1.117050 0.000917 -0.004271 0.005866 0.007314 -0.078975 0.075286 -0.042261 0.096387 0.303864 -0.143162 -0.019723 0.162885 23.201933 28.255328 0.789342 -6.618175 17.870519 -0.323903 23.479953 3.854188 5 Fe 0.769361 2.542843 12.699011 0.927191 90.192038 0.20048571E+04 0.65676075E+05 17.655529 15.610672 0.242184 1.879090 0.999048 53.071580 152.760974 0.410196 0.455818 -1.094202 0.003837 0.002038 -0.008638 0.009668 -0.043621 -0.009081 0.071308 -0.034155 0.130500 -0.081035 -0.021578 0.102613 19.509458 21.037056 -0.726871 -0.440450 17.923718 -0.281028 19.567598 3.820187 6 Fe 1.128377 8.403824 4.557598 0.948229 113.686310 0.23822978E+04 0.80811162E+05 19.880073 16.598103 0.257985 1.893200 0.998474 52.125667 148.626027 0.416369 0.433663 -1.117079 -0.000867 -0.004161 0.005870 0.007247 0.078877 -0.074282 -0.042791 0.095955 0.306962 -0.143487 -0.019269 0.162755 23.201810 28.255434 -0.789428 6.617904 17.870371 -0.323806 23.479626 3.854533 7 Fe 5.772361 2.735204 9.266023 0.927162 90.189561 0.20047962E+04 0.65673780E+05 17.655499 15.610676 0.242068 1.879063 0.999047 53.070395 152.758726 0.410185 0.455832 -1.094190 0.003805 -0.002047 0.008629 0.009650 0.043191 0.008989 0.071835 -0.033960 0.133859 -0.081315 -0.022024 0.103339 19.509406 21.037086 0.726922 0.440450 17.923642 -0.281070 19.567489 3.820067 8 Fe 6.131377 8.663392 2.764080 0.948269 113.671844 0.23819318E+04 0.80796684E+05 19.879750 16.597881 0.257757 1.893145 0.998475 52.121031 148.617177 0.416327 0.433718 -1.117029 -0.000906 0.004237 -0.005870 0.007296 -0.078850 0.074894 -0.042196 0.096056 0.304499 -0.143075 -0.019497 0.162572 23.201412 28.254817 0.789349 -6.617878 17.870121 -0.323899 23.479299 3.854273 9 Fe 0.000000 5.740450 0.000000 0.966093 104.039242 0.22541946E+04 0.75496903E+05 18.842472 16.195991 0.286376 1.905897 0.998205 51.668557 146.897737 0.419096 0.436370 -1.114153 0.000003 -0.000000 -0.000002 0.000004 -0.011669 0.143526 -0.034641 0.044240 -0.025575 -0.138480 -0.020745 0.159225 21.398293 18.698459 -1.101146 -1.364195 25.422794 5.510797 20.073626 3.885766 10 Fe 5.003000 -0.154135 7.321678 0.966049 104.031368 0.22539918E+04 0.75489406E+05 18.842757 16.196240 0.286127 1.905819 0.998207 51.666137 146.896489 0.419049 0.436423 -1.114104 -0.000002 -0.000001 -0.000001 0.000002 0.011905 -0.143422 -0.034697 0.045051 -0.027020 -0.138355 -0.020973 0.159328 21.398609 18.698694 1.101116 1.364163 25.422931 5.510867 20.074203 3.885572 11 Fe 0.000000 0.000000 0.000000 0.989068 114.873164 0.24387804E+04 0.83015890E+05 19.832242 16.675004 0.251963 1.896498 0.998715 51.308632 145.419544 0.420850 0.427554 -1.123713 -0.000001 0.000003 0.000001 0.000003 0.092394 -0.064791 0.012380 -0.088649 0.014925 -0.132845 0.025986 0.106860 22.935936 19.388510 0.896660 -0.814037 27.545613 -7.470892 21.873685 3.891830 12 Fe 5.003000 5.586315 7.321678 0.989451 114.891620 0.24392453E+04 0.83032094E+05 19.830325 16.673457 0.252698 1.896749 0.998710 51.311643 145.407951 0.421006 0.427393 -1.123867 0.000001 0.000002 -0.000004 0.000005 -0.093255 0.065312 0.011278 -0.088955 0.014621 -0.133432 0.025093 0.108339 22.933574 19.386717 -0.896470 0.813934 27.542553 -7.469736 21.871454 3.893286 13 H 7.604560 9.707504 5.379969 0.031179 1.240147 0.87359670E+01 0.88199633E+02 1.934888 1.742097 -1.193355 2.285955 0.994774 4.035683 11.684677 0.465677 1.302762 -0.701542 -0.047109 0.021317 0.035326 0.062622 -0.004859 -0.004819 -0.003175 0.008633 0.002437 -0.009383 0.001528 0.007855 2.050933 2.461662 -0.375549 -0.641490 1.641039 0.333915 2.050099 0.001008 14 H 0.330198 5.420819 3.839488 0.032226 1.228957 0.88343471E+01 0.86819986E+02 1.730084 1.613327 -0.768543 2.488437 0.999749 3.389408 8.785056 0.564104 1.104845 -0.753132 0.006375 -0.035394 0.047034 0.059208 -0.002925 -0.000474 -0.008249 -0.013758 -0.002938 -0.008299 -0.004407 0.012706 1.762882 1.401733 -0.062621 0.191137 1.659224 -0.399544 2.227689 0.001526 15 H 6.183708 6.500576 0.650165 0.029073 1.472759 0.10934147E+02 0.11427715E+03 2.007019 1.830260 -1.061726 2.333840 0.997299 3.839968 10.543770 0.510105 1.148873 -0.739694 -0.062318 0.000996 0.002180 0.062364 0.004435 0.001743 0.001180 0.006044 -0.006601 -0.004298 -0.002648 0.006946 2.081835 3.018930 0.104114 0.039335 1.596329 0.158136 1.630246 0.001533 16 H 1.991194 11.155685 3.395794 0.026832 1.495913 0.11351468E+02 0.11965881E+03 2.033160 1.869153 -0.815604 2.442756 0.998443 3.823853 10.516948 0.503436 1.154168 -0.739437 0.047581 0.019248 0.041038 0.065715 0.005069 0.008591 0.001370 -0.000282 -0.006693 -0.009853 -0.000758 0.010611 2.108970 2.263701 0.226478 0.766190 1.679813 0.166848 2.383395 0.001849 17 H 1.480888 7.711144 13.552426 0.029600 1.441402 0.10623111E+02 0.10987370E+03 1.958589 1.792308 -0.982399 2.378191 0.997963 3.695748 9.989277 0.522227 1.133979 -0.744506 0.030537 -0.034407 -0.044809 0.064220 -0.003130 -0.014708 0.000792 0.004492 0.008284 -0.013249 -0.003665 0.016914 2.030965 1.793321 -0.346675 -0.367956 2.277924 0.547591 2.021650 0.001215 18 H 7.074242 11.373372 0.144969 0.033462 1.487037 0.11001991E+02 0.11545466E+03 2.040475 1.851357 -1.125835 2.312427 0.995932 3.872699 10.743326 0.499603 1.168263 -0.734752 -0.017329 0.050571 -0.043238 0.068755 -0.007444 0.004187 -0.011037 -0.004412 -0.003854 -0.010828 -0.005213 0.016041 2.138527 1.741699 -0.074368 0.077768 2.416022 -0.822556 2.257861 0.001859 19 H 2.601560 7.359712 1.941709 0.031189 1.240061 0.87352576E+01 0.88190737E+02 1.934812 1.742037 -1.193330 2.285983 0.994774 4.035515 11.684100 0.465681 1.302778 -0.701540 -0.047111 -0.021318 -0.035334 0.062629 0.004860 0.004822 -0.003171 0.008627 0.002435 -0.009381 0.001524 0.007856 2.050847 2.461547 0.375526 0.641450 1.640980 0.333894 2.050014 0.001001 20 H 5.333198 0.165496 3.482190 0.032208 1.228944 0.88342253E+01 0.86818740E+02 1.730104 1.613342 -0.768570 2.488437 0.999749 3.389361 8.785014 0.564086 1.104882 -0.753124 0.006374 0.035395 -0.047040 0.059213 0.002924 0.000475 -0.008253 -0.013749 -0.002942 -0.008298 -0.004407 0.012706 1.762904 1.401747 0.062622 -0.191143 1.659241 -0.399554 2.227724 0.001521 21 H 1.180708 10.566640 6.671513 0.029088 1.472796 0.10934478E+02 0.11428126E+03 2.007032 1.830270 -1.061831 2.333790 0.997298 3.840000 10.543823 0.510112 1.148851 -0.739699 -0.062323 -0.000995 -0.002183 0.062369 -0.004433 -0.001743 0.001177 0.006050 -0.006607 -0.004296 -0.002650 0.006946 2.081850 3.018957 -0.104114 -0.039333 1.596336 0.158137 1.630256 0.001541 22 H 6.994194 5.911531 3.925884 0.026888 1.495684 0.11349346E+02 0.11963085E+03 2.032956 1.868982 -0.815527 2.442821 0.998443 3.823505 10.515745 0.503458 1.154172 -0.739437 0.047574 -0.019249 -0.041050 0.065719 -0.005064 -0.008590 0.001374 -0.000284 -0.006681 -0.009848 -0.000760 0.010609 2.108751 2.263460 -0.226443 -0.766072 1.679658 0.166826 2.383134 0.001852 23 H 6.483888 9.047803 8.412608 0.029637 1.441253 0.10621769E+02 0.10985656E+03 1.958474 1.792211 -0.982342 2.378240 0.997964 3.695522 9.988581 0.522233 1.134000 -0.744501 0.030530 0.034409 0.044818 0.064224 0.003129 0.014709 0.000793 0.004483 0.008286 -0.013252 -0.003661 0.016913 2.030842 1.793222 0.346646 0.367922 2.277775 0.547544 2.021531 0.001224 24 H 2.071242 5.693844 7.176709 0.033470 1.486954 0.11001234E+02 0.11544448E+03 2.040388 1.851285 -1.125710 2.312492 0.995933 3.872542 10.742709 0.499618 1.168251 -0.734755 -0.017336 -0.050579 0.043241 0.068764 0.007446 -0.004190 -0.011035 -0.004420 -0.003854 -0.010823 -0.005219 0.016042 2.138432 1.741625 0.074364 -0.077765 2.415911 -0.822505 2.257760 0.001872 25 H 2.401440 1.465127 9.263387 0.031179 1.240113 0.87356783E+01 0.88195978E+02 1.934857 1.742072 -1.193355 2.285963 0.994774 4.035605 11.684397 0.465680 1.302767 -0.701542 0.047112 -0.021318 -0.035327 0.062626 -0.004857 -0.004823 -0.003177 0.008627 0.002427 -0.009383 0.001527 0.007856 2.050898 2.461615 -0.375541 -0.641476 1.641014 0.333908 2.050065 0.001010 26 H 9.675802 5.751812 10.803868 0.032218 1.228937 0.88341510E+01 0.86817460E+02 1.730059 1.613304 -0.768556 2.488434 0.999749 3.389366 8.784878 0.564112 1.104838 -0.753134 -0.006376 0.035394 -0.047035 0.059209 -0.002924 -0.000473 -0.008249 -0.013755 -0.002938 -0.008297 -0.004408 0.012705 1.762856 1.401714 -0.062620 0.191134 1.659199 -0.399538 2.227654 0.001525 27 H 3.822292 4.672055 13.993191 0.029070 1.472788 0.10934417E+02 0.11428068E+03 2.007043 1.830280 -1.061740 2.333831 0.997299 3.840017 10.543935 0.510103 1.148870 -0.739694 0.062316 -0.000995 -0.002180 0.062362 0.004435 0.001743 0.001179 0.006043 -0.006600 -0.004297 -0.002648 0.006946 2.081860 3.018969 0.104116 0.039335 1.596347 0.158139 1.630264 0.001534 28 H 8.014806 0.016946 11.247562 0.026832 1.495928 0.11351604E+02 0.11966063E+03 2.033174 1.869164 -0.815625 2.442746 0.998442 3.823879 10.517045 0.503435 1.154168 -0.739437 -0.047577 -0.019248 -0.041039 0.065713 0.005069 0.008591 0.001370 -0.000282 -0.006691 -0.009852 -0.000759 0.010611 2.108985 2.263718 0.226480 0.766198 1.679823 0.166849 2.383414 0.001850 29 H 8.525112 3.461487 1.090930 0.029606 1.441411 0.10623193E+02 0.10987473E+03 1.958590 1.792310 -0.982414 2.378182 0.997963 3.695767 9.989324 0.522229 1.133972 -0.744507 -0.030536 0.034407 0.044809 0.064220 -0.003130 -0.014708 0.000792 0.004493 0.008283 -0.013249 -0.003665 0.016914 2.030967 1.793323 -0.346675 -0.367955 2.277927 0.547591 2.021651 0.001216 30 H 2.931758 -0.200741 14.498387 0.033445 1.487057 0.11002167E+02 0.11545702E+03 2.040499 1.851377 -1.125846 2.312419 0.995932 3.872735 10.743462 0.499599 1.168269 -0.734751 0.017329 -0.050572 0.043238 0.068756 -0.007444 0.004186 -0.011040 -0.004410 -0.003857 -0.010831 -0.005212 0.016043 2.138553 1.741718 -0.074368 0.077768 2.416052 -0.822570 2.257889 0.001857 31 H 7.404440 3.812919 12.701647 0.031191 1.240020 0.87348940E+01 0.88186112E+02 1.934772 1.742003 -1.193313 2.285999 0.994775 4.035412 11.683723 0.465685 1.302781 -0.701540 0.047113 0.021319 0.035333 0.062630 0.004858 0.004823 -0.003174 0.008620 0.002428 -0.009380 0.001525 0.007854 2.050803 2.461492 0.375516 0.641434 1.640948 0.333885 2.049968 0.001005 32 H 4.672802 11.007135 11.161166 0.032204 1.228961 0.88343869E+01 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6.584293 5.110536 0.295182 2.164303 0.999649 22.004271 61.077650 0.668194 0.459269 -1.023692 0.045723 0.020039 0.050203 0.070799 -0.043535 0.028143 -0.042443 -0.174797 -0.148625 -0.085416 -0.049466 0.134882 7.333552 9.730592 0.950619 -0.547454 4.115589 1.143148 8.154476 -0.011259 44 C 5.185109 11.172980 4.243059 0.524128 18.324695 0.19645185E+03 0.38420735E+04 6.283258 4.900302 0.344172 2.179789 0.999840 21.782627 59.888563 0.683244 0.458375 -1.023994 -0.006405 -0.039669 0.046622 0.061549 -0.005929 0.037171 -0.025354 0.175017 -0.174969 -0.086317 -0.038576 0.124893 6.947552 3.934636 -0.260452 -0.898163 8.535006 1.730347 8.373013 -0.006456 45 C 2.146287 10.465223 6.624361 0.530182 20.345963 0.20795071E+03 0.41126517E+04 6.669005 4.980754 0.477109 2.218797 0.999830 21.905722 59.964199 0.692283 0.447364 -1.033384 0.070473 -0.031730 -0.010067 0.077939 -0.003297 -0.012619 -0.104423 -0.085841 0.067875 -0.082094 -0.049759 0.131853 7.615551 8.313582 1.104759 1.353896 7.186463 3.691601 7.346609 -0.012951 46 C 6.317788 6.193739 4.607239 0.531999 19.754019 0.21193697E+03 0.42037653E+04 6.511178 5.015732 0.566646 2.247526 0.999739 21.840801 59.518668 0.693715 0.445136 -1.036561 -0.052243 0.032141 0.041035 0.073798 0.050382 0.073473 0.054503 0.098964 -0.062074 -0.086247 -0.046865 0.133112 7.278055 5.540082 -0.717065 -1.949224 8.244914 -2.644050 8.049167 -0.015323 47 C 6.009604 8.513465 7.802566 0.538685 19.528580 0.20556511E+03 0.40709455E+04 6.604799 5.035588 0.238647 2.144854 0.999720 21.994898 61.087098 0.668618 0.462575 -1.020456 -0.048639 -0.025840 -0.041598 0.069021 0.007948 -0.084393 -0.001442 0.149336 0.088603 -0.089985 -0.040705 0.130690 7.455401 4.983287 -0.355723 1.498755 11.657038 -0.197492 5.725878 -0.011095 48 C 2.242345 6.420337 6.550412 0.542228 20.166573 0.21574230E+03 0.43104947E+04 6.695464 5.120411 0.253987 2.145135 0.999788 22.027507 60.805232 0.672680 0.455728 -1.027576 0.021348 0.052516 -0.041998 0.070551 -0.002736 -0.031727 0.098122 -0.096156 0.141597 -0.088697 -0.049053 0.137750 7.512034 9.508539 -0.642884 1.592953 6.592736 -2.836678 6.434828 -0.000704 49 C 1.690013 1.785592 9.796259 0.531393 19.463470 0.21324909E+03 0.42561971E+04 6.584246 5.110491 0.295185 2.164308 0.999649 22.004060 61.077123 0.668193 0.459271 -1.023689 -0.045734 0.020001 0.050224 0.070810 0.043540 -0.028154 -0.042466 -0.174808 -0.148677 -0.085429 -0.049479 0.134908 7.333504 9.730511 -0.950625 0.547412 4.115562 1.143149 8.154439 -0.011193 50 C 9.823891 5.278395 11.564737 0.524083 18.325164 0.19645821E+03 0.38422202E+04 6.283285 4.900328 0.344352 2.179838 0.999840 21.783001 59.889309 0.683255 0.458365 -1.024002 0.006394 -0.039665 0.046629 0.061550 0.005924 -0.037165 -0.025356 0.174980 -0.174950 -0.086309 -0.038561 0.124870 6.947580 3.934644 0.260459 0.898167 8.535056 1.730386 8.373040 -0.006480 51 C 2.856713 4.570638 13.946039 0.530185 20.346103 0.20795179E+03 0.41126989E+04 6.669177 4.980869 0.476770 2.218692 0.999830 21.905882 59.965806 0.692250 0.447382 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0.43108351E+04 6.695722 5.120577 0.253766 2.145040 0.999788 22.028470 60.808865 0.672666 0.455729 -1.027573 -0.021334 0.052505 -0.041999 0.070539 0.002747 0.031709 0.098110 -0.096121 0.141582 -0.088664 -0.049065 0.137728 7.512340 9.508927 0.642910 -1.593022 6.593013 -2.836823 6.435080 -0.000766 55 C 6.693013 3.492454 12.168775 0.531387 19.463072 0.21324483E+03 0.42560771E+04 6.584103 5.110402 0.295350 2.164368 0.999650 22.003596 61.074947 0.668209 0.459265 -1.023696 -0.045719 -0.020022 -0.050198 0.070788 -0.043540 0.028143 -0.042456 -0.174821 -0.148664 -0.085424 -0.049481 0.134905 7.333333 9.730276 0.950589 -0.547434 4.115480 1.143111 8.154244 -0.011191 56 C 4.820891 -0.000349 10.400297 0.524131 18.324856 0.19645368E+03 0.38421208E+04 6.283302 4.900330 0.344131 2.179772 0.999840 21.782786 59.889206 0.683240 0.458376 -1.023993 0.006410 0.039669 -0.046626 0.061552 -0.005928 0.037174 -0.025360 0.175012 -0.174975 -0.086323 -0.038570 0.124893 6.947604 3.934659 -0.260457 -0.898175 8.535065 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-0.016404 0.054514 -0.024716 0.062062 0.008292 0.053769 0.000411 -0.041751 -0.155143 -0.084269 0.033436 0.050833 10.393631 8.556543 -2.713080 -0.759147 14.181070 -2.941252 8.443281 0.047595 104 O 3.943565 5.755397 9.128375 -0.494865 32.033318 0.43240024E+03 0.98248032E+04 7.894463 6.341756 0.470771 2.210328 0.999061 26.224207 66.595151 0.772865 0.348790 -1.149452 0.009059 -0.033866 0.033371 0.048401 0.059105 0.044510 -0.042038 0.020359 0.058346 -0.100602 0.044100 0.056502 8.963000 5.737169 1.129140 -2.101502 9.227056 -5.106289 11.924776 0.029244 105 O 4.731437 1.977038 7.639292 -0.547723 40.442567 0.65114377E+03 0.16474009E+05 9.470363 7.994558 -0.234893 1.970815 0.995394 28.486324 77.629196 0.657719 0.368081 -1.128260 -0.024327 0.040319 -0.046702 0.066321 -0.027179 -0.012036 -0.046844 0.053462 0.043041 -0.071973 0.028129 0.043844 10.489476 8.311197 -1.936233 2.971590 12.894586 -0.991000 10.262644 0.054507 106 O 3.919951 3.870207 6.784560 -0.492516 34.860472 0.46016611E+03 0.10627675E+05 8.429997 6.592086 0.517523 2.232769 0.998644 26.253329 67.381490 0.748894 0.354130 -1.144228 0.016183 -0.055006 0.004891 0.057545 -0.008519 -0.077648 -0.006373 -0.035821 -0.086120 -0.095634 0.032919 0.062715 9.742328 5.692985 -0.113404 0.302767 17.980010 -1.118802 5.553989 0.029797 107 O 6.556131 4.390044 8.225173 -0.533818 39.127961 0.61188481E+03 0.15222809E+05 9.202825 7.709831 -0.225717 1.977473 0.996020 28.015750 75.398121 0.675818 0.364293 -1.132603 0.061481 0.006694 -0.001397 0.061861 0.013412 -0.011929 0.064406 0.042900 0.007378 -0.078975 0.023450 0.055525 10.151080 14.074964 1.091230 0.579048 9.151781 -2.587777 7.226494 0.051151 108 O 8.744043 4.279751 8.681460 -0.491373 31.965268 0.43993379E+03 0.10033215E+05 7.895622 6.401869 0.568236 2.251718 0.999010 26.008788 66.041505 0.768769 0.349347 -1.149682 -0.046570 0.000555 -0.017212 0.049652 -0.061359 0.048359 0.040657 -0.013307 0.058712 -0.103825 0.050096 0.053729 8.881838 10.687591 -2.666237 3.840998 7.241930 -3.040216 8.715994 0.035191 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 48.000521 The total net atomic charge of the unit cell is 0.000002 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= 34776 The rms potential error without charges in kcal/mol is= 2.56067 The rms potential error with partial charges in kcal/mol is= 0.84367 The RRMSE value at monopole order= 0.32947 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82636 The RRMSE value at monopole order with cloud penetration is= 0.32271 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.77574 The RRMSE value at dipole order= 0.30294 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75519 The RRMSE value at dipole order with cloud penetration= 0.29492 ****************************************************** 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.