87 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.493200 0.000000 0.000000 }, { 3.443409 11.090958 0.000000 }, { 1.813317 4.612898 10.728602 }] Co 0.906659 2.306449 5.364301 0.903107 Co 2.628363 7.851928 5.364301 0.573100 Co 0.000000 0.000000 0.000000 0.533963 H 3.111761 8.173557 1.925784 0.092478 H 11.214638 4.755137 3.950271 0.104282 H 9.378834 6.161264 3.978166 0.115904 H 8.333130 4.551512 7.536843 0.117719 H 10.221932 3.204237 7.418828 0.098574 H 4.899101 7.340593 7.559373 0.088399 H 6.993003 6.360406 7.709573 0.111553 H 7.255142 6.520370 3.693858 0.122786 H 5.147707 7.473201 3.660599 0.086513 H 12.525931 9.161982 0.213499 0.095401 H 10.228926 9.090773 0.267142 0.124460 H 8.576811 6.586035 10.300531 0.121386 H 10.895522 6.517134 10.238305 0.098360 H 13.638165 7.530299 8.802818 0.092478 H 5.535288 10.948719 6.778331 0.104283 H 7.371092 9.542592 6.750436 0.115904 H 8.416796 11.152344 3.191759 0.117720 H 3.084585 1.408661 3.309774 0.098574 H 11.850825 8.363263 3.169229 0.088399 H 9.756923 9.343450 3.019029 0.111553 H 9.494784 9.183486 7.034744 0.122786 H 11.602219 8.230655 7.068003 0.086513 H 4.223995 6.541874 10.515103 0.095401 H 6.521000 6.613083 10.461460 0.124460 H 8.173115 9.117821 0.428071 0.121386 H 5.854404 9.186722 0.490297 0.098360 C 3.147145 8.986605 2.416081 0.136766 C 14.823133 11.080679 2.880630 -0.032671 C 14.609534 10.372902 4.056484 -0.033184 C 14.431518 10.735948 5.481243 0.574671 C 11.582349 1.408810 2.523367 0.576585 C 10.613780 4.705119 4.685180 0.110791 C 9.516758 5.550152 4.692691 -0.194414 C 8.625246 5.497391 5.746239 0.094332 C 8.908423 4.606536 6.782622 -0.196691 C 10.038417 3.798438 6.701085 0.101303 C 5.370656 7.144629 6.757946 0.090580 C 6.627072 6.556640 6.855577 -0.203802 C 7.344548 6.258810 5.714053 0.105743 C 6.780095 6.648208 4.507086 -0.190862 C 5.519097 7.222357 4.498503 0.098419 C 12.046931 9.973106 0.087975 0.097573 C 10.672320 9.920114 0.129816 -0.196711 C 6.489935 0.002798 -0.032186 0.088023 C 9.027610 5.763064 10.447513 -0.200236 C 10.419394 5.715030 10.413181 0.089227 C 13.602781 6.717251 8.312521 0.136767 C 1.926793 4.623177 7.847972 -0.032671 C 2.140392 5.330954 6.672118 -0.033185 C 2.318408 4.967908 5.247359 0.574671 C 5.167577 14.295046 8.205235 0.576585 C 6.136146 10.998737 6.043422 0.110791 C 7.233168 10.153704 6.035911 -0.194415 C 8.124680 10.206465 4.982363 0.094332 C 7.841503 11.097320 3.945980 -0.196691 C 6.711509 11.905418 4.027517 0.101303 C 11.379270 8.559227 3.970656 0.090580 C 10.122854 9.147216 3.873025 -0.203803 C 9.405378 9.445046 5.014549 0.105743 C 9.969831 9.055648 6.221516 -0.190863 C 11.230829 8.481499 6.230099 0.098419 C 4.702995 5.730750 10.640627 0.097573 C 6.077606 5.783742 10.598786 -0.196711 C 5.003265 -0.002798 0.032186 0.088023 C 7.722316 9.940792 0.281089 -0.200235 C 6.330532 9.988826 0.315421 0.089227 N 3.002941 9.034012 3.733553 -0.286063 N 3.342060 10.169351 1.836737 -0.286460 N 10.878217 3.820135 5.660410 -0.234363 N 4.797132 7.444249 5.594966 -0.195774 N 11.114495 4.591729 10.614879 -0.175686 N 13.746985 6.669844 6.995049 -0.286062 N 13.407866 5.534505 8.891865 -0.286460 N 5.871709 11.883721 5.068192 -0.234363 N 11.952794 8.259607 5.133636 -0.195774 N 2.192022 0.021169 0.113723 -0.175686 O 11.841092 2.282677 3.366635 -0.536507 O 11.504058 1.676885 1.276704 -0.516054 O 14.470816 11.933943 5.855671 -0.553052 O 14.226368 9.769865 6.273014 -0.514386 O 4.908834 13.421179 7.361967 -0.536507 O 5.245868 14.026971 9.451898 -0.516054 O 2.279110 3.769913 4.872931 -0.553052 O 2.523558 5.933991 4.455588 -0.514386 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 Co 0.906659 2.306449 5.364301 0.903107 112.311117 0.19528721E+04 0.62006668E+05 18.611137 14.172059 0.986117 2.175253 0.993254 46.308945 121.077202 0.500171 0.385677 -1.169355 -0.000000 -0.000000 0.000000 0.000000 0.176086 0.020827 -0.127004 0.087031 0.437218 -0.284532 0.073890 0.210642 24.826557 20.055288 -1.284668 2.195954 34.008072 9.763895 20.416311 2.753832 2 Co 2.628363 7.851928 5.364301 0.573100 150.365740 0.24085200E+04 0.81065364E+05 22.820928 15.911751 0.950636 2.098065 0.994350 53.753116 147.501125 0.461641 0.394200 -1.156170 0.000000 0.000000 0.000000 0.000000 0.003869 0.001202 0.101943 -0.161693 -0.021387 -0.077614 -0.072840 0.150455 32.919453 29.691584 3.654484 -2.518154 46.200377 -17.118170 22.866398 1.711967 3 Co 0.000000 0.000000 0.000000 0.533963 154.608226 0.23417032E+04 0.78412125E+05 23.356242 15.763739 0.896323 2.078972 0.994247 54.519890 150.145123 0.459660 0.397940 -1.151265 -0.000000 0.000000 -0.000000 0.000000 0.003586 -0.005104 0.084392 -0.180155 0.069970 -0.102343 -0.037301 0.139644 34.955123 29.588773 1.201356 1.352379 14.282356 -1.949467 60.994239 1.130967 4 H 3.111761 8.173557 1.925784 0.092478 1.400428 0.10375376E+02 0.10700559E+03 1.972447 1.818362 -0.762491 2.505921 0.999603 3.423689 9.333109 0.496953 1.195056 -0.732571 -0.002685 -0.046270 -0.027425 0.053854 0.004639 -0.003976 0.003351 -0.040901 0.033523 -0.027049 0.010104 0.016945 2.015211 1.631693 0.045532 0.049201 2.414875 0.419147 1.999064 -0.000121 5 H 11.214638 4.755137 3.950271 0.104282 1.347248 0.10428564E+02 0.10900462E+03 2.002075 1.879441 -1.176328 2.325799 0.994968 3.642200 10.399078 0.461341 1.270176 -0.712801 0.032903 0.003925 -0.041340 0.052981 -0.004111 -0.009860 -0.013950 0.009319 0.032189 -0.020563 0.000299 0.020264 2.050542 2.219215 -0.113914 -0.563358 1.784679 0.088561 2.147734 -0.000040 6 H 9.378834 6.161264 3.978166 0.115904 1.215267 0.93293529E+01 0.94295102E+02 1.809189 1.731214 -1.197223 2.303616 0.995842 3.553828 9.792738 0.503022 1.204706 -0.726446 -0.003364 0.020216 -0.027180 0.034041 -0.008458 -0.006914 -0.007910 0.009386 0.031755 -0.018634 0.004068 0.014566 1.824530 1.658113 -0.170477 0.078244 2.002728 -0.444274 1.812747 0.000178 7 H 8.333130 4.551512 7.536843 0.117719 1.206896 0.92074517E+01 0.93513832E+02 1.855030 1.761288 -1.244732 2.285376 0.994598 3.676386 10.427938 0.477328 1.263434 -0.712047 -0.022785 -0.005190 0.025263 0.034414 -0.005982 -0.008102 -0.009826 0.006595 0.001668 -0.016488 0.005967 0.010520 1.874305 1.934208 -0.121328 -0.482663 1.497033 -0.062823 2.191676 0.000216 8 H 10.221932 3.204237 7.418828 0.098574 1.241937 0.95043220E+01 0.97619886E+02 1.929902 1.819775 -1.048485 2.380798 0.995961 3.689847 10.639336 0.456398 1.306608 -0.703761 0.010525 -0.033077 0.035316 0.049518 -0.006936 -0.001802 -0.012998 0.000851 0.017908 -0.015954 0.000472 0.015482 1.964018 1.697504 -0.266155 0.182793 1.992086 -0.445810 2.202465 -0.000133 9 H 4.899101 7.340593 7.559373 0.088399 1.286768 0.97500170E+01 0.99945361E+02 1.909223 1.791259 -1.036924 2.372195 0.996909 3.649403 10.229106 0.484179 1.234078 -0.719874 -0.023611 0.012333 0.037976 0.046387 -0.009501 -0.001297 0.005564 0.003526 0.033643 -0.015730 0.001968 0.013761 1.950599 2.045437 -0.081900 -0.516125 1.523137 0.035660 2.283224 0.000063 10 H 6.993003 6.360406 7.709573 0.111553 1.108268 0.82169319E+01 0.81493558E+02 1.774469 1.678307 -1.267045 2.268931 0.994153 3.749120 10.670661 0.480428 1.285477 -0.705661 0.014503 -0.008021 0.028244 0.032747 -0.008421 0.003417 0.002025 0.011121 0.023612 -0.014547 0.004962 0.009585 1.801970 1.683069 -0.197985 0.295016 1.474026 -0.269190 2.248814 0.000234 11 H 7.255142 6.520370 3.693858 0.122786 1.127315 0.85066534E+01 0.83400859E+02 1.681348 1.624247 -0.932054 2.434547 0.998648 3.282379 8.696054 0.537177 1.162992 -0.738298 0.016395 -0.005595 -0.031900 0.036300 -0.007764 -0.002755 -0.001970 0.011530 0.045298 -0.017497 0.001938 0.015558 1.674936 1.766538 -0.134394 -0.292353 1.402322 0.055573 1.855947 0.000185 12 H 5.147707 7.473201 3.660599 0.086513 1.302102 0.96732172E+01 0.99078090E+02 1.932099 1.787241 -1.099226 2.341515 0.996482 3.688402 10.373809 0.482917 1.238303 -0.718419 -0.017162 0.009140 -0.040879 0.045268 -0.003511 -0.002257 0.000623 0.010037 0.043430 -0.013364 -0.001457 0.014821 2.005760 1.968357 -0.285272 0.504538 1.708796 -0.427895 2.340128 0.000045 13 H 12.525931 9.161982 0.213499 0.095401 1.342832 0.10212531E+02 0.10530668E+03 1.932441 1.810047 -1.089527 2.355163 0.996394 3.540450 9.770110 0.493749 1.203033 -0.728601 0.023876 -0.041820 0.001798 0.048190 -0.000906 0.000026 -0.003331 -0.016488 -0.061227 -0.020693 0.001912 0.018781 1.972804 2.070255 -0.486324 0.107581 2.157424 -0.180751 1.690733 0.000031 14 H 10.228926 9.090773 0.267142 0.124460 1.113036 0.81738224E+01 0.79219315E+02 1.658783 1.584506 -0.894043 2.455154 0.998902 3.220774 8.441003 0.548664 1.151845 -0.741225 -0.014398 -0.032672 0.002879 0.035819 -0.000106 0.000069 -0.004105 -0.012287 -0.050833 -0.017470 0.002328 0.015142 1.670445 1.756924 0.299843 -0.094600 1.818169 -0.142009 1.436242 0.000175 15 H 8.576811 6.586035 10.300531 0.121386 1.131780 0.83727683E+01 0.81630627E+02 1.673292 1.600650 -0.961086 2.420458 0.998423 3.268700 8.589954 0.547478 1.147506 -0.741981 -0.015090 0.031914 -0.004332 0.035566 -0.000227 -0.001302 -0.005965 -0.011509 -0.051669 -0.018394 0.002939 0.015455 1.677826 1.784794 -0.285294 0.061482 1.836713 -0.132909 1.411972 0.000176 16 H 10.895522 6.517134 10.238305 0.098360 1.325509 0.99940363E+01 0.10227378E+03 1.900674 1.779285 -1.048938 2.377041 0.996791 3.478880 9.495641 0.503850 1.187904 -0.732512 0.024190 0.042128 -0.006069 0.048956 0.001939 0.000018 -0.006615 -0.016019 -0.059717 -0.021033 0.001739 0.019294 1.943848 2.058428 0.510282 -0.130589 2.152331 -0.206347 1.620785 -0.000030 17 H 13.638165 7.530299 8.802818 0.092478 1.400429 0.10375378E+02 0.10700563E+03 1.972448 1.818363 -0.762489 2.505922 0.999603 3.423689 9.333112 0.496952 1.195057 -0.732571 0.002685 0.046270 0.027424 0.053854 0.004639 -0.003976 0.003351 -0.040901 0.033523 -0.027049 0.010104 0.016945 2.015212 1.631693 0.045532 0.049201 2.414876 0.419147 1.999065 -0.000121 18 H 5.535288 10.948719 6.778331 0.104283 1.347248 0.10428562E+02 0.10900458E+03 2.002074 1.879440 -1.176327 2.325799 0.994968 3.642199 10.399074 0.461341 1.270176 -0.712801 -0.032903 -0.003925 0.041340 0.052981 -0.004111 -0.009860 -0.013950 0.009319 0.032189 -0.020563 0.000299 0.020264 2.050542 2.219214 -0.113914 -0.563358 1.784678 0.088561 2.147733 -0.000040 19 H 7.371092 9.542592 6.750436 0.115904 1.215268 0.93293541E+01 0.94295112E+02 1.809189 1.731213 -1.197225 2.303616 0.995842 3.553828 9.792736 0.503023 1.204705 -0.726446 0.003364 -0.020216 0.027180 0.034041 -0.008458 -0.006914 -0.007910 0.009386 0.031755 -0.018634 0.004068 0.014566 1.824529 1.658113 -0.170477 0.078244 2.002728 -0.444274 1.812747 0.000178 20 H 8.416796 11.152344 3.191759 0.117720 1.206895 0.92074505E+01 0.93513820E+02 1.855029 1.761288 -1.244731 2.285377 0.994598 3.676386 10.427939 0.477328 1.263434 -0.712047 0.022785 0.005190 -0.025263 0.034414 -0.005982 -0.008102 -0.009826 0.006595 0.001668 -0.016488 0.005967 0.010520 1.874305 1.934208 -0.121328 -0.482663 1.497033 -0.062823 2.191676 0.000216 21 H 3.084585 1.408661 3.309774 0.098574 1.241936 0.95043106E+01 0.97619738E+02 1.929900 1.819774 -1.048484 2.380799 0.995961 3.689845 10.639328 0.456398 1.306608 -0.703761 -0.010525 0.033077 -0.035316 0.049518 -0.006936 -0.001802 -0.012998 0.000851 0.017908 -0.015954 0.000472 0.015482 1.964017 1.697503 -0.266155 0.182793 1.992085 -0.445809 2.202463 -0.000133 22 H 11.850825 8.363263 3.169229 0.088399 1.286770 0.97500302E+01 0.99945529E+02 1.909224 1.791260 -1.036925 2.372194 0.996909 3.649405 10.229113 0.484179 1.234078 -0.719874 0.023611 -0.012333 -0.037976 0.046387 -0.009501 -0.001297 0.005564 0.003526 0.033642 -0.015730 0.001968 0.013761 1.950601 2.045438 -0.081900 -0.516125 1.523138 0.035660 2.283225 0.000063 23 H 9.756923 9.343450 3.019029 0.111553 1.108268 0.82169358E+01 0.81493607E+02 1.774469 1.678307 -1.267046 2.268930 0.994153 3.749121 10.670665 0.480428 1.285477 -0.705661 -0.014503 0.008021 -0.028244 0.032747 -0.008421 0.003416 0.002025 0.011121 0.023612 -0.014547 0.004962 0.009585 1.801970 1.683070 -0.197986 0.295016 1.474026 -0.269190 2.248814 0.000234 24 H 9.494784 9.183486 7.034744 0.122786 1.127313 0.85066406E+01 0.83400699E+02 1.681346 1.624246 -0.932053 2.434547 0.998648 3.282377 8.696046 0.537177 1.162992 -0.738298 -0.016395 0.005595 0.031900 0.036300 -0.007764 -0.002755 -0.001970 0.011530 0.045298 -0.017496 0.001938 0.015559 1.674934 1.766536 -0.134394 -0.292352 1.402321 0.055573 1.855945 0.000185 25 H 11.602219 8.230655 7.068003 0.086513 1.302101 0.96732107E+01 0.99078018E+02 1.932100 1.787242 -1.099225 2.341516 0.996482 3.688401 10.373810 0.482917 1.238304 -0.718418 0.017162 -0.009140 0.040879 0.045268 -0.003511 -0.002257 0.000622 0.010037 0.043430 -0.013364 -0.001457 0.014820 2.005761 1.968358 -0.285272 0.504538 1.708796 -0.427895 2.340128 0.000046 26 H 4.223995 6.541874 10.515103 0.095401 1.342834 0.10212549E+02 0.10530692E+03 1.932443 1.810048 -1.089528 2.355162 0.996394 3.540453 9.770121 0.493749 1.203033 -0.728601 -0.023876 0.041820 -0.001798 0.048190 -0.000906 0.000026 -0.003331 -0.016488 -0.061227 -0.020693 0.001912 0.018781 1.972806 2.070257 -0.486325 0.107581 2.157426 -0.180752 1.690734 0.000031 27 H 6.521000 6.613083 10.461460 0.124460 1.113034 0.81738080E+01 0.79219136E+02 1.658782 1.584505 -0.894041 2.455155 0.998902 3.220772 8.440994 0.548664 1.151845 -0.741225 0.014398 0.032672 -0.002879 0.035819 -0.000106 0.000069 -0.004105 -0.012287 -0.050833 -0.017470 0.002328 0.015142 1.670443 1.756922 0.299843 -0.094600 1.818167 -0.142009 1.436241 0.000175 28 H 8.173115 9.117821 0.428071 0.121386 1.131780 0.83727694E+01 0.81630641E+02 1.673292 1.600650 -0.961087 2.420457 0.998423 3.268700 8.589954 0.547478 1.147506 -0.741981 0.015090 -0.031914 0.004332 0.035566 -0.000227 -0.001302 -0.005965 -0.011509 -0.051669 -0.018394 0.002939 0.015455 1.677826 1.784794 -0.285294 0.061482 1.836713 -0.132909 1.411972 0.000176 29 H 5.854404 9.186722 0.490297 0.098360 1.325508 0.99940259E+01 0.10227364E+03 1.900672 1.779283 -1.048938 2.377041 0.996791 3.478878 9.495631 0.503851 1.187903 -0.732512 -0.024190 -0.042128 0.006070 0.048957 0.001939 0.000017 -0.006615 -0.016019 -0.059717 -0.021033 0.001739 0.019295 1.943846 2.058426 0.510281 -0.130589 2.152329 -0.206347 1.620784 -0.000030 30 C 3.147145 8.986605 2.416081 0.136766 25.211513 0.30132697E+03 0.64986914E+04 7.480658 5.785237 0.520987 2.181809 0.999872 25.755504 72.174597 0.681840 0.416520 -1.058427 0.003247 0.048381 0.029995 0.057017 0.001951 0.005363 0.019050 -0.021531 -0.024705 -0.020023 -0.006159 0.026183 8.539218 4.718897 0.810280 -0.531531 9.826417 -1.080980 11.072341 -0.004552 31 C 14.823133 11.080679 2.880630 -0.032671 37.037174 0.46762344E+03 0.11192822E+05 9.715291 7.250441 -0.011867 1.978912 0.999563 28.885916 83.713494 0.607014 0.421564 -1.061239 -0.004875 -0.064151 -0.037335 0.074385 -0.009349 0.006968 0.033104 -0.000217 -0.014876 -0.037762 0.005434 0.032328 11.642534 5.721252 2.276557 -0.721118 15.538758 -2.813283 13.667592 -0.001846 32 C 14.609534 10.372902 4.056484 -0.033184 36.770785 0.47216344E+03 0.11334582E+05 9.680223 7.294228 -0.011003 1.978177 0.999598 29.007026 84.327406 0.603803 0.422569 -1.060068 -0.002950 -0.064763 -0.042131 0.077317 -0.011311 0.000356 0.018482 -0.023570 -0.091000 -0.036110 0.000147 0.035963 11.517268 5.722305 1.403569 -1.113838 11.522741 -0.403157 17.306759 -0.002390 33 C 14.431518 10.735948 5.481243 0.574671 25.704984 0.26609809E+03 0.56232567E+04 8.081325 5.850439 -0.253687 1.965465 0.999122 23.291241 66.911231 0.600888 0.482355 -1.009418 -0.025282 0.017184 0.076557 0.082434 -0.020640 0.025212 0.003713 0.139963 -0.145856 -0.058078 -0.043183 0.101260 9.759853 5.334686 2.005503 -0.454139 14.841415 1.198860 9.103460 0.000922 34 C 11.582349 1.408810 2.523367 0.576585 26.483668 0.25917877E+03 0.54363228E+04 8.213970 5.758796 -0.145598 2.004789 0.999314 22.984157 65.595541 0.608562 0.479839 -1.011623 0.001927 0.075213 -0.022962 0.078664 -0.030411 -0.026741 0.009072 0.138221 -0.150743 -0.056965 -0.048707 0.105672 10.125432 5.062723 1.486596 1.478773 11.415325 2.916724 13.898248 -0.001847 35 C 10.613780 4.705119 4.685180 0.110791 25.884711 0.33220194E+03 0.73415076E+04 7.752313 6.166101 0.079116 2.047099 0.999409 26.017987 73.807267 0.645762 0.429191 -1.050517 -0.008683 -0.031104 0.042998 0.053775 0.043955 0.000319 0.019797 -0.012641 0.032482 -0.052483 0.006594 0.045890 8.793630 10.289808 -4.212922 -1.250811 9.190060 -0.951985 6.901021 -0.009199 36 C 9.516758 5.550152 4.692691 -0.194414 33.539950 0.45803077E+03 0.10929534E+05 9.089740 7.174607 0.041533 1.981136 0.999207 30.265462 88.180839 0.609069 0.421437 -1.059087 0.003789 -0.006296 0.003574 0.008171 0.013665 0.012385 -0.013480 -0.009746 0.032413 -0.028201 0.008046 0.020155 10.356280 13.397444 -4.981383 -1.963403 10.167700 -1.115498 7.503696 -0.000025 37 C 8.625246 5.497391 5.746239 0.094332 34.770874 0.41173238E+03 0.95136665E+04 9.382288 6.825958 -0.105090 1.977771 0.999368 26.461186 74.506817 0.624640 0.424369 -1.063122 0.003668 -0.014107 -0.003984 0.015111 -0.008974 0.001395 0.007757 0.010226 -0.001208 -0.014193 0.002872 0.011320 11.508597 16.418775 -6.562822 -0.792763 10.113251 -1.921624 7.993765 -0.016123 38 C 8.908423 4.606536 6.782622 -0.196691 33.693278 0.46193269E+03 0.11033594E+05 9.051941 7.157697 0.170058 2.018145 0.999683 30.308263 88.024607 0.616550 0.415910 -1.063787 -0.000308 -0.009105 -0.019397 0.021430 0.011263 -0.020089 0.001765 0.021023 0.015879 -0.022848 -0.005114 0.027962 10.173821 12.154752 -5.111302 -0.725720 9.430219 -1.973315 8.936492 0.000171 39 C 10.038417 3.798438 6.701085 0.101303 26.141982 0.34083779E+03 0.75829229E+04 7.802973 6.256105 0.096305 2.047985 0.999468 26.333776 75.020775 0.639331 0.430617 -1.049357 0.015395 0.001543 -0.052764 0.054985 0.033286 0.025564 0.002037 -0.040305 0.019775 -0.050480 0.008119 0.042361 8.711653 10.291423 -3.936643 -1.403446 7.873089 -0.841564 7.970447 -0.009331 40 C 5.370656 7.144629 6.757946 0.090580 26.018683 0.33982605E+03 0.75394023E+04 7.700956 6.201693 0.197066 2.075208 0.999772 26.315639 74.367699 0.650475 0.424419 -1.055318 -0.011642 -0.005365 -0.050688 0.052283 0.022699 -0.016515 0.020056 -0.059590 -0.011747 -0.047306 0.003379 0.043927 8.537441 11.624336 -2.634279 0.250081 5.477891 -0.948529 8.510096 -0.005695 41 C 6.627072 6.556640 6.855577 -0.203802 33.959252 0.47033186E+03 0.11284399E+05 9.098909 7.235141 0.170709 2.017890 0.999693 30.418427 88.527875 0.611662 0.417370 -1.062907 -0.009502 -0.012806 -0.014939 0.021851 0.003712 0.024715 -0.004736 -0.023858 0.016803 -0.032084 0.009649 0.022435 10.161758 14.242704 -4.112633 -0.535382 6.712635 -0.561400 9.529934 -0.000861 42 C 7.344548 6.258810 5.714053 0.105743 34.120141 0.40709534E+03 0.93905046E+04 9.314216 6.821889 -0.121130 1.976346 0.999476 26.346430 74.393968 0.619397 0.428691 -1.059238 -0.015448 -0.007189 -0.001543 0.017109 0.005160 -0.005440 -0.009372 0.000972 -0.032751 -0.015649 0.000752 0.014897 11.402958 16.951363 -6.673173 0.049597 8.701050 -0.737869 8.556460 -0.012084 43 C 6.780095 6.648208 4.507086 -0.190862 32.439217 0.44807602E+03 0.10606175E+05 8.825054 7.054500 0.194723 2.030252 0.999716 29.848208 85.892606 0.621279 0.416497 -1.064942 -0.006527 -0.010879 0.006454 0.014234 0.007644 -0.020750 0.005155 -0.004874 0.051032 -0.026170 -0.001911 0.028081 9.922374 14.250909 -4.392755 1.147283 7.088694 -1.275147 8.427518 -0.002070 44 C 5.519097 7.222357 4.498503 0.098419 25.965382 0.33674352E+03 0.74569022E+04 7.724869 6.185744 0.110542 2.048152 0.999726 26.232058 74.155271 0.649129 0.426104 -1.053865 -0.019073 -0.013199 0.046188 0.051684 0.028194 0.012629 -0.007114 -0.061104 0.019281 -0.048538 0.010039 0.038499 8.657472 12.073515 -3.118451 0.420903 5.898047 -1.138080 8.000854 -0.005474 45 C 12.046931 9.973106 0.087975 0.097573 25.088044 0.31925475E+03 0.69652517E+04 7.476366 5.980979 0.265302 2.103057 0.999793 25.717768 71.800398 0.668141 0.420183 -1.059189 0.007809 0.048530 -0.013585 0.050997 -0.015201 0.001506 0.018337 -0.049041 0.105757 -0.047019 0.002418 0.044600 8.318023 12.797903 0.274968 -0.310583 7.263608 -1.022259 4.892558 -0.006477 46 C 10.672320 9.920114 0.129816 -0.196711 32.790825 0.44403203E+03 0.10460771E+05 8.806790 6.978045 0.366547 2.085315 0.999791 29.532081 84.100140 0.632226 0.411230 -1.070980 0.003063 0.007879 -0.009024 0.012365 0.021149 -0.000620 0.000229 -0.042035 -0.007333 -0.028610 -0.002428 0.031038 9.873208 16.022248 -0.628975 -0.383478 7.997970 -1.097014 5.599405 -0.002202 47 C 6.489935 0.002798 -0.032186 0.088023 35.498809 0.41543738E+03 0.96093848E+04 9.475644 6.839155 -0.032089 1.998688 0.999319 26.484327 74.322485 0.627170 0.422212 -1.065742 0.012712 -0.000035 0.000231 0.012714 -0.001120 0.000737 0.003892 0.007423 -0.036849 -0.013291 0.003271 0.010019 11.673566 21.129941 0.257762 -1.190271 8.141156 -1.190309 5.749599 -0.015533 48 C 9.027610 5.763064 10.447513 -0.200236 33.231886 0.45067529E+03 0.10671954E+05 8.919796 7.049692 0.188508 2.022896 0.999770 29.999514 86.050313 0.625487 0.413531 -1.067965 0.005348 -0.006459 0.010441 0.013392 -0.024412 0.004142 -0.002836 -0.037739 -0.035061 -0.025463 -0.011627 0.037090 10.054170 16.472548 1.043584 -0.598529 8.157699 -1.149370 5.532262 -0.002660 49 C 10.419394 5.715030 10.413181 0.089227 25.779231 0.33308360E+03 0.73382597E+04 7.613628 6.108512 0.174666 2.067279 0.999792 26.095149 73.010599 0.661786 0.420096 -1.060131 0.010145 -0.047042 0.017911 0.051348 0.016539 0.001775 0.007226 -0.049152 0.082156 -0.043318 0.012277 0.031041 8.462042 13.115535 0.131562 -0.041921 7.469833 -1.027507 4.800758 -0.007486 50 C 13.602781 6.717251 8.312521 0.136767 25.211500 0.30132678E+03 0.64986864E+04 7.480656 5.785236 0.520988 2.181810 0.999872 25.755495 72.174573 0.681840 0.416520 -1.058427 -0.003247 -0.048381 -0.029995 0.057017 0.001951 0.005363 0.019049 -0.021531 -0.024706 -0.020024 -0.006159 0.026183 8.539217 4.718896 0.810280 -0.531531 9.826415 -1.080979 11.072339 -0.004553 51 C 1.926793 4.623177 7.847972 -0.032671 37.037181 0.46762358E+03 0.11192826E+05 9.715291 7.250442 -0.011867 1.978912 0.999563 28.885922 83.713513 0.607014 0.421564 -1.061239 0.004875 0.064151 0.037336 0.074385 -0.009349 0.006968 0.033104 -0.000217 -0.014876 -0.037761 0.005434 0.032328 11.642535 5.721253 2.276557 -0.721118 15.538757 -2.813281 13.667594 -0.001846 52 C 2.140392 5.330954 6.672118 -0.033185 36.770797 0.47216360E+03 0.11334587E+05 9.680225 7.294229 -0.011003 1.978177 0.999598 29.007032 84.327427 0.603803 0.422569 -1.060068 0.002950 0.064763 0.042130 0.077317 -0.011311 0.000356 0.018483 -0.023570 -0.091001 -0.036110 0.000147 0.035963 11.517271 5.722306 1.403569 -1.113838 11.522743 -0.403156 17.306764 -0.002391 53 C 2.318408 4.967908 5.247359 0.574671 25.704988 0.26609813E+03 0.56232576E+04 8.081326 5.850439 -0.253688 1.965464 0.999122 23.291242 66.911233 0.600888 0.482355 -1.009418 0.025282 -0.017184 -0.076557 0.082434 -0.020640 0.025212 0.003713 0.139963 -0.145856 -0.058078 -0.043183 0.101260 9.759855 5.334686 2.005503 -0.454139 14.841418 1.198860 9.103461 0.000922 54 C 5.167577 14.295046 8.205235 0.576585 26.483664 0.25917873E+03 0.54363215E+04 8.213968 5.758795 -0.145597 2.004790 0.999314 22.984152 65.595517 0.608562 0.479839 -1.011623 -0.001927 -0.075213 0.022962 0.078664 -0.030411 -0.026741 0.009072 0.138220 -0.150743 -0.056965 -0.048707 0.105672 10.125430 5.062722 1.486595 1.478772 11.415322 2.916724 13.898245 -0.001847 55 C 6.136146 10.998737 6.043422 0.110791 25.884708 0.33220189E+03 0.73415061E+04 7.752313 6.166101 0.079114 2.047099 0.999409 26.017984 73.807256 0.645762 0.429191 -1.050517 0.008683 0.031104 -0.042998 0.053775 0.043955 0.000319 0.019797 -0.012641 0.032482 -0.052483 0.006594 0.045890 8.793630 10.289808 -4.212922 -1.250810 9.190060 -0.951985 6.901021 -0.009199 56 C 7.233168 10.153704 6.035911 -0.194415 33.539962 0.45803097E+03 0.10929540E+05 9.089742 7.174609 0.041532 1.981135 0.999207 30.265470 88.180865 0.609069 0.421437 -1.059087 -0.003789 0.006296 -0.003575 0.008171 0.013665 0.012385 -0.013480 -0.009746 0.032413 -0.028201 0.008046 0.020155 10.356282 13.397448 -4.981385 -1.963403 10.167702 -1.115498 7.503697 -0.000025 57 C 8.124680 10.206465 4.982363 0.094332 34.770876 0.41173239E+03 0.95136670E+04 9.382289 6.825958 -0.105091 1.977771 0.999368 26.461187 74.506822 0.624640 0.424369 -1.063122 -0.003669 0.014107 0.003984 0.015111 -0.008974 0.001395 0.007757 0.010226 -0.001209 -0.014192 0.002872 0.011320 11.508598 16.418777 -6.562823 -0.792763 10.113252 -1.921624 7.993765 -0.016123 58 C 7.841503 11.097320 3.945980 -0.196691 33.693281 0.46193272E+03 0.11033596E+05 9.051943 7.157699 0.170057 2.018145 0.999683 30.308263 88.024617 0.616550 0.415910 -1.063787 0.000308 0.009105 0.019397 0.021429 0.011263 -0.020088 0.001765 0.021023 0.015879 -0.022848 -0.005114 0.027962 10.173824 12.154755 -5.111304 -0.725720 9.430222 -1.973315 8.936494 0.000172 59 C 6.711509 11.905418 4.027517 0.101303 26.141990 0.34083793E+03 0.75829267E+04 7.802975 6.256106 0.096306 2.047985 0.999468 26.333780 75.020792 0.639331 0.430617 -1.049357 -0.015395 -0.001543 0.052763 0.054985 0.033286 0.025564 0.002037 -0.040305 0.019776 -0.050480 0.008119 0.042361 8.711655 10.291427 -3.936645 -1.403446 7.873091 -0.841563 7.970448 -0.009330 60 C 11.379270 8.559227 3.970656 0.090580 26.018676 0.33982591E+03 0.75393987E+04 7.700955 6.201692 0.197065 2.075208 0.999772 26.315635 74.367686 0.650475 0.424419 -1.055318 0.011642 0.005365 0.050687 0.052283 0.022699 -0.016514 0.020055 -0.059590 -0.011747 -0.047306 0.003379 0.043927 8.537439 11.624334 -2.634279 0.250080 5.477890 -0.948529 8.510095 -0.005695 61 C 10.122854 9.147216 3.873025 -0.203803 33.959265 0.47033208E+03 0.11284406E+05 9.098912 7.235143 0.170708 2.017889 0.999693 30.418435 88.527911 0.611661 0.417370 -1.062907 0.009502 0.012806 0.014939 0.021851 0.003712 0.024715 -0.004737 -0.023858 0.016803 -0.032083 0.009648 0.022435 10.161761 14.242710 -4.112635 -0.535383 6.712638 -0.561400 9.529937 -0.000861 62 C 9.405378 9.445046 5.014549 0.105743 34.120141 0.40709534E+03 0.93905044E+04 9.314216 6.821889 -0.121130 1.976346 0.999476 26.346431 74.393970 0.619397 0.428691 -1.059238 0.015448 0.007189 0.001543 0.017108 0.005160 -0.005440 -0.009372 0.000972 -0.032751 -0.015649 0.000752 0.014897 11.402958 16.951363 -6.673174 0.049597 8.701050 -0.737869 8.556460 -0.012084 63 C 9.969831 9.055648 6.221516 -0.190863 32.439237 0.44807636E+03 0.10606185E+05 8.825058 7.054503 0.194722 2.030252 0.999716 29.848218 85.892646 0.621279 0.416497 -1.064942 0.006527 0.010879 -0.006454 0.014234 0.007644 -0.020750 0.005155 -0.004874 0.051033 -0.026170 -0.001911 0.028081 9.922379 14.250918 -4.392758 1.147285 7.088698 -1.275148 8.427521 -0.002070 64 C 11.230829 8.481499 6.230099 0.098419 25.965380 0.33674348E+03 0.74569013E+04 7.724868 6.185743 0.110544 2.048152 0.999726 26.232056 74.155266 0.649129 0.426104 -1.053865 0.019073 0.013199 -0.046188 0.051684 0.028195 0.012629 -0.007114 -0.061104 0.019280 -0.048538 0.010039 0.038499 8.657471 12.073514 -3.118451 0.420904 5.898046 -1.138080 8.000854 -0.005474 65 C 4.702995 5.730750 10.640627 0.097573 25.088049 0.31925482E+03 0.69652538E+04 7.476366 5.980980 0.265301 2.103056 0.999793 25.717774 71.800420 0.668141 0.420183 -1.059189 -0.007809 -0.048530 0.013585 0.050997 -0.015201 0.001506 0.018337 -0.049041 0.105757 -0.047019 0.002418 0.044600 8.318024 12.797905 0.274967 -0.310583 7.263608 -1.022259 4.892558 -0.006478 66 C 6.077606 5.783742 10.598786 -0.196711 32.790824 0.44403200E+03 0.10460770E+05 8.806789 6.978045 0.366549 2.085316 0.999791 29.532079 84.100124 0.632226 0.411230 -1.070980 -0.003063 -0.007879 0.009024 0.012365 0.021149 -0.000620 0.000229 -0.042035 -0.007334 -0.028610 -0.002428 0.031038 9.873207 16.022249 -0.628977 -0.383478 7.997968 -1.097013 5.599404 -0.002202 67 C 5.003265 -0.002798 0.032186 0.088023 35.498814 0.41543745E+03 0.96093865E+04 9.475643 6.839154 -0.032088 1.998688 0.999319 26.484329 74.322485 0.627171 0.422212 -1.065742 -0.012712 0.000035 -0.000231 0.012714 -0.001120 0.000737 0.003891 0.007423 -0.036849 -0.013291 0.003271 0.010019 11.673565 21.129942 0.257762 -1.190271 8.141155 -1.190308 5.749599 -0.015533 68 C 7.722316 9.940792 0.281089 -0.200235 33.231873 0.45067509E+03 0.10671948E+05 8.919792 7.049689 0.188507 2.022896 0.999770 29.999508 86.050281 0.625487 0.413531 -1.067965 -0.005349 0.006459 -0.010441 0.013392 -0.024412 0.004141 -0.002836 -0.037739 -0.035061 -0.025463 -0.011627 0.037090 10.054165 16.472539 1.043582 -0.598528 8.157696 -1.149370 5.532260 -0.002660 69 C 6.330532 9.988826 0.315421 0.089227 25.779220 0.33308343E+03 0.73382547E+04 7.613625 6.108510 0.174667 2.067280 0.999792 26.095141 73.010559 0.661786 0.420096 -1.060131 -0.010145 0.047042 -0.017911 0.051348 0.016539 0.001775 0.007226 -0.049152 0.082156 -0.043318 0.012277 0.031041 8.462038 13.115528 0.131561 -0.041921 7.469830 -1.027507 4.800756 -0.007486 70 N 3.002941 9.034012 3.733553 -0.286063 44.132482 0.60230423E+03 0.15162387E+05 10.602202 7.990988 -0.088826 1.962760 0.999276 30.116906 85.836986 0.611981 0.397573 -1.090803 0.018163 0.090725 -0.055198 0.107739 -0.001480 0.001033 0.045782 -0.025255 0.002170 -0.039765 -0.012877 0.052642 13.365822 7.509705 1.939178 -1.693622 15.716141 -5.386909 16.871619 -0.008305 71 N 3.342060 10.169351 1.836737 -0.286460 45.335459 0.60585158E+03 0.15260064E+05 10.778736 7.990947 -0.039288 1.974133 0.999592 30.187977 85.805203 0.615254 0.395241 -1.093413 -0.016950 -0.005602 0.104210 0.105727 0.002952 0.007807 0.028451 -0.070816 -0.057380 -0.034583 -0.021570 0.056153 13.854957 7.143295 1.435040 -1.029359 12.358953 -4.187761 22.062624 -0.010442 72 N 10.878217 3.820135 5.660410 -0.234363 36.151073 0.54652180E+03 0.13379670E+05 9.212735 7.621463 -0.053843 1.998335 0.999042 28.397772 78.884275 0.627722 0.398566 -1.094050 -0.137549 0.088746 0.000028 0.163694 0.070682 -0.006147 -0.016109 -0.051378 0.169999 -0.103651 0.034392 0.069258 10.485027 10.884080 -4.088209 -1.985194 10.901367 -0.721310 9.669633 0.020674 73 N 4.797132 7.444249 5.594966 -0.195774 33.944206 0.52350208E+03 0.12685012E+05 8.842939 7.485289 -0.111128 1.990527 0.998980 27.761317 76.840313 0.629801 0.401356 -1.091624 0.121440 -0.073834 0.004283 0.142188 0.043910 -0.004220 0.005515 -0.073072 0.157122 -0.083589 0.030474 0.053115 9.789489 13.078707 -1.963495 0.473480 6.289681 -1.407191 10.000080 0.020577 74 N 11.114495 4.591729 10.614879 -0.175686 33.174724 0.50317680E+03 0.12072354E+05 8.717881 7.346524 -0.047761 2.015621 0.999202 27.357782 75.348390 0.634688 0.402230 -1.091034 -0.131599 -0.000402 0.007685 0.131824 -0.003142 0.001173 0.005377 -0.127355 0.084623 -0.077875 0.026964 0.050911 9.660483 13.901963 0.285848 0.201715 8.934944 -1.299501 6.144543 0.011497 75 N 13.746985 6.669844 6.995049 -0.286062 44.132462 0.60230390E+03 0.15162376E+05 10.602198 7.990986 -0.088823 1.962761 0.999276 30.116896 85.836944 0.611981 0.397572 -1.090804 -0.018163 -0.090724 0.055198 0.107739 -0.001480 0.001032 0.045782 -0.025256 0.002170 -0.039765 -0.012877 0.052642 13.365817 7.509702 1.939177 -1.693621 15.716134 -5.386905 16.871614 -0.008305 76 N 13.407866 5.534505 8.891865 -0.286460 45.335497 0.60585215E+03 0.15260083E+05 10.778742 7.990951 -0.039288 1.974132 0.999592 30.187993 85.805266 0.615254 0.395241 -1.093413 0.016950 0.005602 -0.104210 0.105727 0.002952 0.007807 0.028451 -0.070816 -0.057379 -0.034583 -0.021570 0.056153 13.854967 7.143299 1.435041 -1.029360 12.358959 -4.187763 22.062642 -0.010442 77 N 5.871709 11.883721 5.068192 -0.234363 36.151063 0.54652157E+03 0.13379663E+05 9.212732 7.621461 -0.053844 1.998335 0.999042 28.397767 78.884254 0.627723 0.398566 -1.094050 0.137549 -0.088746 -0.000028 0.163694 0.070682 -0.006148 -0.016109 -0.051378 0.169999 -0.103651 0.034392 0.069259 10.485025 10.884078 -4.088210 -1.985194 10.901367 -0.721309 9.669630 0.020674 78 N 11.952794 8.259607 5.133636 -0.195774 33.944200 0.52350196E+03 0.12685008E+05 8.842938 7.485288 -0.111127 1.990527 0.998980 27.761313 76.840299 0.629801 0.401356 -1.091624 -0.121439 0.073834 -0.004284 0.142188 0.043910 -0.004220 0.005515 -0.073072 0.157122 -0.083589 0.030474 0.053114 9.789488 13.078705 -1.963495 0.473480 6.289680 -1.407191 10.000079 0.020577 79 N 2.192022 0.021169 0.113723 -0.175686 33.174736 0.50317704E+03 0.12072362E+05 8.717883 7.346526 -0.047762 2.015620 0.999202 27.357789 75.348416 0.634688 0.402230 -1.091034 0.131599 0.000402 -0.007685 0.131824 -0.003142 0.001172 0.005377 -0.127354 0.084623 -0.077875 0.026964 0.050911 9.660486 13.901967 0.285848 0.201715 8.934946 -1.299501 6.144545 0.011497 80 O 11.841092 2.282677 3.366635 -0.536507 47.466187 0.58217419E+03 0.14330525E+05 10.609858 7.581864 0.007660 2.044251 0.997137 28.205661 75.955843 0.671996 0.370280 -1.125952 -0.005142 -0.009354 -0.028916 0.030823 0.003166 0.012221 0.056970 0.100962 0.005304 -0.087769 0.030544 0.057225 13.651490 7.200501 1.494677 2.525423 15.869112 9.619858 17.884858 0.030638 81 O 11.504058 1.676885 1.276704 -0.516054 38.119356 0.52653540E+03 0.12629063E+05 9.107742 7.134410 0.197085 2.101655 0.998178 27.879002 73.908744 0.704438 0.362510 -1.132874 0.003888 -0.034469 0.028093 0.044637 -0.015541 0.001687 0.038485 0.067302 0.224696 -0.083631 -0.000842 0.084473 11.117144 6.584239 0.150662 1.164005 6.931253 1.077427 19.835940 0.006507 82 O 14.470816 11.933943 5.855671 -0.553052 44.731619 0.57764240E+03 0.14197171E+05 10.182078 7.532420 -0.025545 2.025506 0.997100 28.546079 76.918881 0.676584 0.368334 -1.126964 -0.011961 -0.034706 0.005853 0.037173 0.014483 0.037523 0.011079 -0.008857 -0.227525 -0.087790 0.026755 0.061034 12.774489 7.645704 2.557480 0.346429 22.996425 4.668218 7.681339 0.037011 83 O 14.226368 9.769865 6.273014 -0.514386 36.384900 0.52428443E+03 0.12573423E+05 8.832812 7.143057 0.208761 2.107920 0.998229 27.856247 74.070624 0.699821 0.364949 -1.129914 0.000939 0.009756 -0.036189 0.037493 0.008361 0.016674 -0.039695 -0.052667 -0.216867 -0.086584 0.013063 0.073521 10.454364 7.202648 2.858224 -1.111874 16.142306 -3.607340 8.018138 0.023027 84 O 4.908834 13.421179 7.361967 -0.536507 47.466163 0.58217389E+03 0.14330515E+05 10.609854 7.581862 0.007660 2.044251 0.997137 28.205656 75.955821 0.671996 0.370280 -1.125952 0.005142 0.009354 0.028916 0.030823 0.003166 0.012221 0.056970 0.100961 0.005304 -0.087769 0.030544 0.057225 13.651484 7.200497 1.494675 2.525420 15.869105 9.619853 17.884849 0.030638 85 O 5.245868 14.026971 9.451898 -0.516054 38.119304 0.52653460E+03 0.12629038E+05 9.107732 7.134403 0.197087 2.101656 0.998178 27.878991 73.908687 0.704439 0.362510 -1.132874 -0.003888 0.034469 -0.028093 0.044636 -0.015541 0.001687 0.038485 0.067301 0.224694 -0.083630 -0.000842 0.084472 11.117130 6.584232 0.150661 1.164003 6.931245 1.077424 19.835913 0.006507 86 O 2.279110 3.769913 4.872931 -0.553052 44.731614 0.57764225E+03 0.14197167E+05 10.182078 7.532419 -0.025543 2.025506 0.997100 28.546077 76.918873 0.676585 0.368334 -1.126964 0.011961 0.034706 -0.005853 0.037173 0.014483 0.037523 0.011079 -0.008857 -0.227524 -0.087790 0.026756 0.061034 12.774489 7.645703 2.557480 0.346429 22.996425 4.668218 7.681339 0.037011 87 O 2.523558 5.933991 4.455588 -0.514386 36.384890 0.52428425E+03 0.12573417E+05 8.832809 7.143055 0.208763 2.107920 0.998229 27.856247 74.070614 0.699821 0.364949 -1.129914 -0.000939 -0.009756 0.036189 0.037493 0.008361 0.016674 -0.039695 -0.052667 -0.216865 -0.086583 0.013063 0.073520 10.454361 7.202646 2.858223 -1.111874 16.142300 -3.607339 8.018136 0.023027 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.651563 The total net atomic charge of the unit cell is -0.000005 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= 61333 The rms potential error without charges in kcal/mol is= 8.25016 The rms potential error with partial charges in kcal/mol is= 0.64695 The RRMSE value at monopole order= 0.07842 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63041 The RRMSE value at monopole order with cloud penetration is= 0.07641 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60138 The RRMSE value at dipole order= 0.07289 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57397 The RRMSE value at dipole order with cloud penetration= 0.06957 ****************************************************** 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.