54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.843000 0.000000 0.000000 }, { -2.280984 14.986407 0.000000 }, { 2.280984 7.493200 12.978611 }] Fe 5.878139 14.656704 7.608062 0.952810 Fe 3.597135 14.246825 9.460110 0.953108 Fe 1.316138 16.055685 8.889051 0.953162 Fe 0.964861 7.822903 5.370549 0.952815 Fe 3.245865 8.232782 3.518501 0.953116 Fe 5.526862 6.423922 4.089560 0.953149 H 5.608743 4.310089 6.982493 0.142005 H 1.046752 11.385172 5.754716 0.142091 H 3.327758 6.784346 0.241402 0.142305 H 1.234257 18.169518 5.996118 0.142005 H 5.796248 11.094435 7.223895 0.142090 H 3.515242 15.695261 12.737209 0.142304 C 4.068851 16.933888 7.990931 0.549320 C 4.846903 17.740907 7.044790 -0.145593 C -0.597388 17.450920 6.947450 0.306059 C 6.681041 4.038086 6.786516 -0.187734 C 1.787849 13.439808 7.296575 0.550863 C 2.565897 12.216917 7.070747 -0.147648 C 3.964606 12.277612 7.370553 0.307870 C 2.119050 11.351452 6.088266 -0.187156 C 6.349844 14.585518 10.669716 0.549344 C 7.127891 15.001390 11.841685 -0.146514 C 1.683601 15.230682 11.639218 0.305614 C 4.400056 7.090069 0.103829 -0.186755 C 2.774149 5.545719 4.987680 0.549321 C 1.996097 4.738700 5.933821 -0.145592 C 7.440388 5.028687 6.031161 0.306059 C 0.161959 18.441521 6.192095 -0.187733 C 5.055151 9.039799 5.682036 0.550865 C 4.277103 10.262690 5.907864 -0.147650 C 2.878394 10.201995 5.608058 0.307874 C 4.723950 11.128155 6.890345 -0.187155 C 0.493156 7.894089 2.308895 0.549344 C -0.284891 7.478217 1.136926 -0.146512 C 5.159399 7.248925 1.339393 0.305615 C 2.442944 15.389538 12.874782 -0.186755 O 4.466427 15.776188 8.410140 -0.520302 O 2.726939 17.482391 8.001314 -0.557990 O -0.061583 16.378642 7.379638 -0.538828 O 2.185426 14.381703 8.089568 -0.521033 O 0.445937 13.174549 6.816366 -0.558862 O 4.500412 13.188036 8.083079 -0.539613 O 6.747424 14.801322 9.457514 -0.520189 O 5.007930 14.302275 11.139542 -0.558114 O 2.219410 15.392536 10.494505 -0.538223 O 2.376573 6.703419 4.568471 -0.520304 O 4.116061 4.997216 4.977297 -0.557990 O 6.904583 6.100965 5.598973 -0.538824 O 4.657574 8.097904 4.889043 -0.521031 O 6.397063 9.305058 6.162245 -0.558863 O 2.342588 9.291571 4.895532 -0.539618 O 0.095576 7.678285 3.521097 -0.520190 O 1.835070 8.177332 1.839069 -0.558117 O 4.623590 7.087071 2.484106 -0.538219 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 5.878139 14.656704 7.608062 0.952810 137.061682 0.27525836E+04 0.96229279E+05 20.589552 16.302626 0.241942 1.894188 0.999270 51.478563 146.130167 0.483875 0.362081 -1.175615 -0.030058 -0.015555 -0.030572 0.045608 -0.040477 0.087733 0.014336 -0.171731 0.115933 -0.154955 0.072420 0.082535 26.568901 30.460943 1.716859 -0.242607 33.988884 1.912811 15.256875 3.830106 2 Fe 3.597135 14.246825 9.460110 0.953108 137.066779 0.27526547E+04 0.96233433E+05 20.590864 16.303415 0.243290 1.894572 0.999265 51.478290 146.135833 0.483833 0.362107 -1.175582 -0.030105 -0.018683 0.027875 0.045082 0.096726 -0.008531 0.004677 -0.138293 0.216591 -0.155414 0.072606 0.082808 26.570785 30.462747 -1.068139 -1.365348 18.283724 7.153932 30.965883 3.826843 3 Fe 1.316138 16.055685 8.889051 0.953162 137.076814 0.27528976E+04 0.96244980E+05 20.593213 16.305200 0.239772 1.893664 0.999301 51.476403 146.137417 0.483754 0.362154 -1.175532 -0.030047 0.033819 0.001469 0.045262 -0.055531 -0.079276 -0.019605 -0.163543 0.141449 -0.155277 0.072799 0.082479 26.574211 30.466112 -0.650603 1.609412 21.602802 -9.070057 27.653719 3.829036 4 Fe 0.964861 7.822903 5.370549 0.952815 137.061008 0.27525677E+04 0.96228611E+05 20.589524 16.302610 0.241933 1.894187 0.999270 51.478325 146.129518 0.483874 0.362083 -1.175614 0.030056 0.015556 0.030573 0.045607 -0.040474 0.087731 0.014331 -0.171752 0.115970 -0.154962 0.072421 0.082541 26.568857 30.460877 1.716870 -0.242595 33.988837 1.912811 15.256858 3.830098 5 Fe 3.245865 8.232782 3.518501 0.953116 137.066027 0.27526377E+04 0.96232636E+05 20.590737 16.303322 0.243294 1.894574 0.999265 51.478274 146.135385 0.483836 0.362105 -1.175584 0.030106 0.018684 -0.027875 0.045083 0.096727 -0.008507 0.004659 -0.138305 0.216616 -0.155419 0.072612 0.082807 26.570611 30.462516 -1.068133 -1.365321 18.283620 7.153884 30.965697 3.826856 6 Fe 5.526862 6.423922 4.089560 0.953149 137.077351 0.27529125E+04 0.96245640E+05 20.593276 16.305254 0.239764 1.893660 0.999301 51.476495 146.137847 0.483753 0.362155 -1.175531 0.030045 -0.033817 -0.001468 0.045260 -0.055552 -0.079250 -0.019601 -0.163537 0.141563 -0.155278 0.072791 0.082487 26.574287 30.466195 -0.650610 1.609411 21.602869 -9.070078 27.653795 3.828982 7 H 5.608743 4.310089 6.982493 0.142005 1.881303 0.15843676E+02 0.18266376E+03 2.430268 2.253748 -1.563476 2.119831 0.992720 4.118487 12.089456 0.441900 1.202226 -0.727393 -0.052673 0.011357 0.008977 0.054626 -0.010408 -0.008733 0.000907 0.006853 -0.041614 -0.017010 -0.002652 0.019662 2.547666 3.375597 -0.224120 -0.144886 2.317945 -0.294808 1.949455 -0.000021 8 H 1.046752 11.385172 5.754716 0.142091 1.883886 0.15868854E+02 0.18302561E+03 2.432424 2.255467 -1.555983 2.122562 0.992765 4.120434 12.097308 0.441755 1.202150 -0.727409 -0.052621 0.001933 -0.014283 0.054559 -0.002404 0.013459 0.007060 0.020746 0.000109 -0.017068 -0.002685 0.019753 2.550101 3.379614 -0.013298 0.267168 2.298703 0.307381 1.971987 -0.000022 9 H 3.327758 6.784346 0.241402 0.142305 1.886532 0.15897311E+02 0.18346353E+03 2.436452 2.258864 -1.567772 2.118237 0.992758 4.122368 12.112548 0.440953 1.203615 -0.727078 -0.052320 -0.013433 0.005365 0.054283 0.012758 -0.004680 -0.008043 0.019306 -0.005131 -0.017072 -0.002696 0.019768 2.554589 3.386384 0.238635 -0.122162 1.789821 -0.012210 2.487563 -0.000022 10 H 1.234257 18.169518 5.996118 0.142005 1.881302 0.15843671E+02 0.18266365E+03 2.430265 2.253746 -1.563476 2.119831 0.992720 4.118487 12.089447 0.441900 1.202224 -0.727394 0.052673 -0.011357 -0.008977 0.054626 -0.010408 -0.008734 0.000907 0.006853 -0.041614 -0.017010 -0.002652 0.019662 2.547663 3.375594 -0.224120 -0.144885 2.317942 -0.294807 1.949453 -0.000021 11 H 5.796248 11.094435 7.223895 0.142090 1.883892 0.15868908E+02 0.18302641E+03 2.432430 2.255471 -1.555985 2.122561 0.992765 4.120439 12.097329 0.441754 1.202150 -0.727409 0.052621 -0.001934 0.014283 0.054559 -0.002404 0.013459 0.007060 0.020746 0.000110 -0.017068 -0.002685 0.019753 2.550107 3.379623 -0.013298 0.267169 2.298707 0.307381 1.971991 -0.000022 12 H 3.515242 15.695261 12.737209 0.142304 1.886538 0.15897372E+02 0.18346447E+03 2.436460 2.258871 -1.567772 2.118237 0.992758 4.122375 12.112587 0.440951 1.203618 -0.727078 0.052320 0.013433 -0.005365 0.054283 0.012758 -0.004679 -0.008043 0.019306 -0.005131 -0.017072 -0.002696 0.019767 2.554598 3.386397 0.238636 -0.122162 1.789826 -0.012210 2.487572 -0.000020 13 C 4.068851 16.933888 7.990931 0.549320 30.391510 0.30985334E+03 0.67318959E+04 8.917619 6.206001 0.138174 2.084738 0.999742 23.317408 65.663820 0.604820 0.466121 -1.028683 -0.034835 -0.042515 0.051168 0.075095 -0.005015 0.057560 0.042542 -0.017068 0.113451 -0.073114 -0.011236 0.084350 11.700783 11.590388 0.485890 -1.885894 15.443756 -5.804284 8.068206 -0.017430 14 C 4.846903 17.740907 7.044790 -0.145593 47.285468 0.49149076E+03 0.11849205E+05 11.219343 7.312599 -0.038395 1.962400 0.999243 29.547653 84.482904 0.622691 0.407999 -1.075569 -0.033087 0.047297 -0.042567 0.071720 0.003010 0.013925 0.004140 -0.011262 -0.039385 -0.021811 0.005977 0.015834 15.751660 15.635213 0.488886 -2.464759 21.320363 -8.408527 10.299404 0.006805 15 C -0.597388 17.450920 6.947450 0.306059 37.022484 0.34113544E+03 0.75757997E+04 9.883995 6.340364 0.007835 2.022561 0.999495 25.182608 71.202357 0.624125 0.441909 -1.044709 0.044253 -0.083682 0.029099 0.099035 -0.021346 0.005839 0.011223 -0.035729 0.010600 -0.032481 0.003874 0.028607 13.838125 12.700573 -1.389526 -0.462162 19.478681 -7.896229 9.335121 0.007036 16 C 6.681041 4.038086 6.786516 -0.187734 53.259208 0.55556285E+03 0.13857452E+05 12.175421 7.818815 -0.106376 1.919406 0.999542 31.627876 93.006188 0.595081 0.412648 -1.068898 0.008205 -0.058281 0.018871 0.061807 -0.010808 0.016230 0.009315 0.025223 0.028917 -0.027578 0.002595 0.024983 17.326118 13.950039 0.949361 -2.209946 26.084280 -10.745753 11.944034 0.010656 17 C 1.787849 13.439808 7.296575 0.550863 30.332331 0.30917272E+03 0.67135331E+04 8.907605 6.200047 0.138247 2.085281 0.999742 23.290377 65.573948 0.604973 0.466251 -1.028593 -0.035614 0.065718 0.010905 0.075539 0.052841 -0.023353 -0.042061 -0.015084 0.114659 -0.073564 -0.010125 0.083689 11.686223 11.576473 -1.871878 0.522656 14.919128 6.086789 8.563069 -0.017407 18 C 2.565897 12.216917 7.070747 -0.147648 47.435562 0.49319808E+03 0.11901189E+05 11.242886 7.325708 -0.039153 1.961563 0.999171 29.601595 84.687494 0.622054 0.408046 -1.075493 -0.033848 -0.060403 -0.019792 0.072014 0.010266 -0.010490 0.009057 0.011096 0.028160 -0.021993 0.005379 0.016614 15.788413 15.669177 -2.384254 0.810587 20.387227 9.000970 11.308834 0.006810 19 C 3.964606 12.277612 7.370553 0.307870 36.946204 0.34037848E+03 0.75547311E+04 9.871745 6.333885 0.001854 2.021292 0.999536 25.151005 71.091075 0.624367 0.441987 -1.044671 0.043055 0.067213 0.058050 0.098697 0.015531 0.015297 -0.000144 -0.016101 0.067156 -0.031962 0.003746 0.028216 13.819190 12.685077 0.292861 1.431934 18.682054 8.326636 10.090440 0.007026 20 C 2.119050 11.351452 6.088266 -0.187156 53.161542 0.55446224E+03 0.13822447E+05 12.158782 7.809327 -0.102418 1.920984 0.999518 31.599542 92.882174 0.595671 0.412464 -1.069071 0.008321 0.046062 0.041502 0.062557 0.019432 0.001043 -0.015913 0.011975 -0.006503 -0.026986 0.002308 0.024678 17.300147 13.934964 -2.385184 0.283667 24.742914 11.474486 13.222564 0.010651 21 C 6.349844 14.585518 10.669716 0.549344 30.382658 0.30979113E+03 0.67300426E+04 8.914759 6.204731 0.137655 2.084678 0.999739 23.315666 65.651250 0.604991 0.466024 -1.028761 -0.035149 -0.023200 -0.062830 0.075640 -0.047386 -0.033899 -0.000356 -0.088775 -0.105621 -0.073545 -0.010533 0.084079 11.695818 11.587279 1.389910 1.360997 4.883994 -0.291671 18.616181 -0.017445 22 C 7.127891 15.001390 11.841685 -0.146514 47.282031 0.49151819E+03 0.11849149E+05 11.215607 7.310647 -0.035503 1.963140 0.999193 29.551250 84.470081 0.623096 0.407759 -1.075808 -0.033859 0.013119 0.061632 0.071534 -0.013630 -0.003476 -0.012842 0.002994 0.006261 -0.021129 0.004779 0.016349 15.745440 15.632172 1.890189 1.649575 5.770926 -0.568766 25.833223 0.006814 23 C 1.683601 15.230682 11.639218 0.305614 37.048901 0.34140269E+03 0.75832983E+04 9.888896 6.343131 0.002029 2.020609 0.999517 25.193204 71.242088 0.623941 0.441949 -1.044674 0.043294 0.016531 -0.086786 0.098385 0.005954 -0.021089 -0.011077 -0.035185 0.006411 -0.031789 0.003330 0.028459 13.845532 12.709183 1.095857 -0.971232 5.034790 -0.444094 23.792623 0.007041 24 C 4.400056 7.090069 0.103829 -0.186755 53.154822 0.55435538E+03 0.13819124E+05 12.157234 7.808107 -0.107965 1.919400 0.999570 31.596894 92.872316 0.595771 0.412415 -1.069103 0.009264 0.013403 -0.060449 0.062606 -0.008501 -0.017151 0.006623 -0.003057 -0.053597 -0.026658 0.002420 0.024238 17.297601 13.936098 1.438770 1.921291 6.164628 -0.749492 31.792077 0.010636 25 C 2.774149 5.545719 4.987680 0.549321 30.391478 0.30985301E+03 0.67318861E+04 8.917610 6.205997 0.138165 2.084736 0.999742 23.317389 65.663727 0.604820 0.466121 -1.028683 0.034835 0.042515 -0.051168 0.075094 -0.005014 0.057559 0.042542 -0.017068 0.113453 -0.073114 -0.011237 0.084351 11.700772 11.590369 0.485890 -1.885891 15.443747 -5.804280 8.068200 -0.017438 26 C 1.996097 4.738700 5.933821 -0.145592 47.285395 0.49149010E+03 0.11849184E+05 11.219329 7.312592 -0.038393 1.962401 0.999243 29.547630 84.482784 0.622692 0.407999 -1.075570 0.033088 -0.047296 0.042567 0.071719 0.003010 0.013925 0.004141 -0.011263 -0.039385 -0.021811 0.005976 0.015835 15.751639 15.635177 0.488889 -2.464755 21.320345 -8.408521 10.299395 0.006802 27 C 7.440388 5.028687 6.031161 0.306059 37.022417 0.34113497E+03 0.75757841E+04 9.883972 6.340352 0.007851 2.022566 0.999495 25.182579 71.202173 0.624127 0.441908 -1.044709 -0.044253 0.083682 -0.029100 0.099035 -0.021346 0.005839 0.011222 -0.035730 0.010598 -0.032481 0.003874 0.028607 13.838090 12.700536 -1.389519 -0.462162 19.478635 -7.896209 9.335100 0.007033 28 C 0.161959 18.441521 6.192095 -0.187733 53.259107 0.55556169E+03 0.13857415E+05 12.175405 7.818806 -0.106375 1.919407 0.999542 31.627841 93.006043 0.595081 0.412648 -1.068898 -0.008205 0.058280 -0.018871 0.061806 -0.010808 0.016230 0.009315 0.025223 0.028917 -0.027578 0.002595 0.024983 17.326092 13.950020 0.949360 -2.209943 26.084240 -10.745736 11.944018 0.010655 29 C 5.055151 9.039799 5.682036 0.550865 30.332247 0.30917189E+03 0.67135095E+04 8.907584 6.200036 0.138256 2.085284 0.999742 23.290338 65.573773 0.604974 0.466251 -1.028593 0.035614 -0.065719 -0.010903 0.075539 0.052841 -0.023354 -0.042061 -0.015085 0.114659 -0.073565 -0.010126 0.083690 11.686192 11.576437 -1.871871 0.522655 14.919091 6.086772 8.563049 -0.017405 30 C 4.277103 10.262690 5.907864 -0.147650 47.435628 0.49319895E+03 0.11901214E+05 11.242894 7.325713 -0.039157 1.961561 0.999171 29.601623 84.687579 0.622054 0.408046 -1.075493 0.033848 0.060404 0.019793 0.072014 0.010267 -0.010490 0.009057 0.011096 0.028159 -0.021993 0.005379 0.016614 15.788424 15.669181 -2.384249 0.810590 20.387247 9.000981 11.308845 0.006805 31 C 2.878394 10.201995 5.608058 0.307874 36.946116 0.34037759E+03 0.75547061E+04 9.871729 6.333876 0.001843 2.021289 0.999536 25.150970 71.090944 0.624367 0.441987 -1.044671 -0.043055 -0.067212 -0.058049 0.098696 0.015531 0.015297 -0.000146 -0.016101 0.067157 -0.031962 0.003747 0.028215 13.819167 12.685052 0.292863 1.431932 18.682024 8.326622 10.090424 0.007023 32 C 4.723950 11.128155 6.890345 -0.187155 53.161482 0.55446166E+03 0.13822428E+05 12.158769 7.809321 -0.102416 1.920984 0.999518 31.599534 92.882128 0.595672 0.412464 -1.069072 -0.008321 -0.046062 -0.041503 0.062558 0.019431 0.001044 -0.015914 0.011975 -0.006504 -0.026986 0.002308 0.024678 17.300124 13.934956 -2.385177 0.283671 24.742872 11.474465 13.222545 0.010652 33 C 0.493156 7.894089 2.308895 0.549344 30.382692 0.30979158E+03 0.67300537E+04 8.914759 6.204730 0.137646 2.084675 0.999739 23.315688 65.651282 0.604992 0.466023 -1.028762 0.035150 0.023198 0.062829 0.075638 -0.047385 -0.033899 -0.000356 -0.088773 -0.105621 -0.073545 -0.010533 0.084078 11.695818 11.587270 1.389909 1.360994 4.883994 -0.291671 18.616190 -0.017459 34 C -0.284891 7.478217 1.136926 -0.146512 47.281843 0.49151617E+03 0.11849086E+05 11.215575 7.310630 -0.035503 1.963141 0.999193 29.551185 84.469802 0.623097 0.407759 -1.075808 0.033860 -0.013120 -0.061632 0.071534 -0.013630 -0.003476 -0.012843 0.002993 0.006260 -0.021129 0.004779 0.016350 15.745392 15.632116 1.890182 1.649570 5.770911 -0.568764 25.833150 0.006810 35 C 5.159399 7.248925 1.339393 0.305615 37.048834 0.34140223E+03 0.75832829E+04 9.888874 6.343120 0.002032 2.020611 0.999518 25.193173 71.241903 0.623942 0.441948 -1.044675 -0.043294 -0.016532 0.086786 0.098384 0.005953 -0.021088 -0.011077 -0.035186 0.006411 -0.031789 0.003330 0.028459 13.845498 12.709149 1.095854 -0.971232 5.034780 -0.444094 23.792566 0.007039 36 C 2.442944 15.389538 12.874782 -0.186755 53.154853 0.55435551E+03 0.13819129E+05 12.157242 7.808110 -0.107966 1.919400 0.999570 31.596894 92.872350 0.595771 0.412415 -1.069103 -0.009263 -0.013404 0.060449 0.062606 -0.008500 -0.017151 0.006623 -0.003056 -0.053596 -0.026658 0.002420 0.024238 17.297617 13.936110 1.438772 1.921304 6.164631 -0.749490 31.792109 0.010636 37 O 4.466427 15.776188 8.410140 -0.520302 44.549377 0.60319871E+03 0.14984234E+05 10.059937 7.614714 -0.224598 1.969653 0.998294 28.179273 76.296871 0.683997 0.360477 -1.133234 -0.008712 0.049656 0.000518 0.050417 0.005361 0.041235 0.026088 -0.043411 0.080191 -0.056507 -0.003713 0.060220 12.891086 11.152383 -1.285997 -0.508476 18.963601 -5.220168 8.557274 0.055363 38 O 2.726939 17.482391 8.001314 -0.557990 37.202394 0.55847708E+03 0.13477009E+05 8.784969 7.209507 0.502262 2.199241 0.996888 28.039296 72.486866 0.727245 0.349009 -1.153592 0.015401 0.039891 -0.058026 0.072079 -0.044002 0.027541 0.003367 0.111990 -0.163818 -0.065330 -0.037169 0.102499 10.364731 15.540974 0.387695 -1.836940 8.900892 -2.409739 6.652326 0.039020 39 O -0.061583 16.378642 7.379638 -0.538828 50.342418 0.57305511E+03 0.14059123E+05 10.910825 7.389970 -0.183326 1.976401 0.998295 28.309868 76.262431 0.698593 0.357372 -1.135287 -0.033324 0.094307 -0.046807 0.110432 -0.014811 0.004224 -0.011647 -0.024438 0.030133 -0.024266 -0.000365 0.024631 15.385719 11.671141 -4.451383 3.147440 23.231185 -9.057392 11.254831 0.069896 40 O 2.185426 14.381703 8.089568 -0.521033 44.584709 0.60377248E+03 0.15002114E+05 10.065111 7.618157 -0.223994 1.969625 0.998304 28.192853 76.343892 0.683863 0.360461 -1.133243 -0.008760 -0.024484 -0.043536 0.050711 0.032986 -0.025384 -0.020965 -0.035459 0.105763 -0.056611 -0.003552 0.060163 12.898604 11.159107 0.202484 1.368674 15.689159 7.120798 11.847547 0.055442 41 O 0.445937 13.174549 6.816366 -0.558862 37.223271 0.55884844E+03 0.13488208E+05 8.788336 7.211934 0.496825 2.197513 0.996906 28.046878 72.512402 0.727118 0.349012 -1.153590 0.014182 -0.070392 -0.005640 0.072028 0.045709 0.023968 0.009902 0.133236 -0.094934 -0.065159 -0.036462 0.101620 10.369281 15.548486 -1.786396 0.582731 9.305479 2.179560 6.253876 0.039015 42 O 4.500412 13.188036 8.083079 -0.539613 50.383035 0.57364449E+03 0.14077318E+05 10.916485 7.393817 -0.184561 1.975960 0.998314 28.324200 76.313263 0.698398 0.357376 -1.135273 -0.032654 -0.087113 -0.058033 0.109649 0.011148 0.010508 0.004121 -0.036143 -0.006227 -0.024047 -0.000134 0.024181 15.393746 11.678837 4.954993 2.282730 22.103763 9.719086 12.398637 0.069987 43 O 6.747424 14.801322 9.457514 -0.520189 44.538843 0.60304080E+03 0.14979626E+05 10.059517 7.614708 -0.226002 1.969327 0.998341 28.173532 76.284496 0.683850 0.360571 -1.133138 -0.008781 -0.025171 0.042291 0.049993 -0.038093 -0.015901 -0.004836 -0.079210 -0.027976 -0.056145 -0.003500 0.059646 12.889910 11.152923 1.083469 -0.860598 6.637795 -1.895909 20.879010 0.055352 44 O 5.007930 14.302275 11.139542 -0.558114 37.224508 0.55885360E+03 0.13488724E+05 8.789652 7.212963 0.441293 2.179520 0.996800 28.043031 72.509853 0.726897 0.349109 -1.153479 0.014830 0.030115 0.063416 0.071753 -0.002076 -0.051815 -0.012895 0.128432 -0.113973 -0.065313 -0.037073 0.102386 10.370937 15.549833 1.397494 1.255102 5.129718 0.231381 10.433261 0.039066 45 O 2.219410 15.392536 10.494505 -0.538223 50.358397 0.57326317E+03 0.14066019E+05 10.914056 7.392251 -0.185215 1.975794 0.998312 28.313506 76.286226 0.698326 0.357463 -1.135173 -0.033242 -0.006889 0.104871 0.110229 0.003572 -0.015522 0.006788 -0.016540 0.052948 -0.024439 -0.000184 0.024623 15.389990 11.675401 -0.500411 -5.429797 6.406716 -0.657100 28.087855 0.069879 46 O 2.376573 6.703419 4.568471 -0.520304 44.549447 0.60319990E+03 0.14984270E+05 10.059944 7.614720 -0.224601 1.969652 0.998294 28.179305 76.296956 0.683997 0.360477 -1.133235 0.008713 -0.049657 -0.000519 0.050418 0.005362 0.041236 0.026088 -0.043410 0.080189 -0.056507 -0.003713 0.060220 12.891096 11.152386 -1.285995 -0.508477 18.963622 -5.220175 8.557281 0.055358 47 O 4.116061 4.997216 4.977297 -0.557990 37.202157 0.55847321E+03 0.13476887E+05 8.784913 7.209467 0.502296 2.199251 0.996888 28.039285 72.486672 0.727250 0.349008 -1.153594 -0.015399 -0.039890 0.058025 0.072078 -0.044003 0.027542 0.003369 0.111989 -0.163814 -0.065332 -0.037167 0.102499 10.364657 15.540853 0.387682 -1.836918 8.900833 -2.409718 6.652284 0.039010 48 O 6.904583 6.100965 5.598973 -0.538824 50.342080 0.57305077E+03 0.14058990E+05 10.910784 7.389947 -0.183371 1.976390 0.998295 28.309750 76.262045 0.698593 0.357372 -1.135286 0.033324 -0.094308 0.046806 0.110432 -0.014811 0.004227 -0.011646 -0.024437 0.030132 -0.024266 -0.000365 0.024631 15.385656 11.671086 -4.451358 3.147423 23.231093 -9.057353 11.254788 0.069895 49 O 4.657574 8.097904 4.889043 -0.521031 44.584657 0.60377172E+03 0.15002092E+05 10.065110 7.618158 -0.224018 1.969618 0.998304 28.192826 76.343837 0.683862 0.360461 -1.133242 0.008760 0.024482 0.043537 0.050710 0.032986 -0.025382 -0.020965 -0.035460 0.105765 -0.056610 -0.003551 0.060161 12.898602 11.159105 0.202481 1.368671 15.689156 7.120796 11.847544 0.055439 50 O 6.397063 9.305058 6.162245 -0.558863 37.223042 0.55884462E+03 0.13488090E+05 8.788294 7.211905 0.496830 2.197515 0.996906 28.046819 72.512144 0.727121 0.349012 -1.153590 -0.014181 0.070392 0.005640 0.072028 0.045710 0.023968 0.009901 0.133237 -0.094935 -0.065159 -0.036462 0.101621 10.369225 15.548396 -1.786380 0.582729 9.305431 2.179546 6.253849 0.039008 51 O 2.342588 9.291571 4.895532 -0.539618 50.383193 0.57364667E+03 0.14077383E+05 10.916499 7.393824 -0.184537 1.975966 0.998314 28.324270 76.313441 0.698399 0.357376 -1.135274 0.032654 0.087113 0.058032 0.109648 0.011147 0.010509 0.004119 -0.036143 -0.006226 -0.024047 -0.000132 0.024180 15.393769 11.678847 4.954999 2.282733 22.103803 9.719106 12.398657 0.069982 52 O 0.095576 7.678285 3.521097 -0.520190 44.538853 0.60304109E+03 0.14979631E+05 10.059505 7.614700 -0.225975 1.969334 0.998341 28.173556 76.284494 0.683852 0.360570 -1.133139 0.008781 0.025171 -0.042291 0.049992 -0.038094 -0.015899 -0.004834 -0.079209 -0.027971 -0.056145 -0.003501 0.059645 12.889893 11.152903 1.083467 -0.860601 6.637788 -1.895905 20.878987 0.055345 53 O 1.835070 8.177332 1.839069 -0.558117 37.224565 0.55885464E+03 0.13488756E+05 8.789660 7.212969 0.441277 2.179514 0.996799 28.043065 72.509955 0.726896 0.349109 -1.153479 -0.014832 -0.030116 -0.063418 0.071755 -0.002075 -0.051814 -0.012896 0.128433 -0.113973 -0.065312 -0.037073 0.102386 10.370946 15.549838 1.397494 1.255106 5.129721 0.231382 10.433280 0.039062 54 O 4.623590 7.087071 2.484106 -0.538219 50.358142 0.57326018E+03 0.14065925E+05 10.914017 7.392230 -0.185225 1.975792 0.998312 28.313439 76.285953 0.698328 0.357462 -1.135173 0.033242 0.006889 -0.104869 0.110227 0.003569 -0.015522 0.006787 -0.016539 0.052953 -0.024437 -0.000187 0.024624 15.389929 11.675354 -0.500409 -5.429774 6.406696 -0.657097 28.087736 0.069876 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 24.000139 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= 181908 The rms potential error without charges in kcal/mol is= 2.53802 The rms potential error with partial charges in kcal/mol is= 0.41132 The RRMSE value at monopole order= 0.16206 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.40145 The RRMSE value at monopole order with cloud penetration is= 0.15817 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39399 The RRMSE value at dipole order= 0.15524 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37206 The RRMSE value at dipole order with cloud penetration= 0.14659 ****************************************************** 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.