87 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.448200 0.000000 0.000000 }, { 3.420596 11.022232 0.000000 }, { 1.933897 4.534234 10.683940 }] Co 6.691048 2.267117 5.341970 0.520352 Co 7.434398 5.511116 0.000000 0.530849 Co 8.401347 7.778233 5.341970 0.897308 H 7.136762 2.590037 1.900673 0.093954 H 12.383954 12.828385 7.520425 0.088776 H 14.473605 11.861341 7.693505 0.113350 H 14.708119 11.928272 3.646429 0.123950 H 9.191873 1.861878 3.607967 0.087715 H 4.355134 10.009547 7.519357 0.115822 H 6.247469 8.688611 7.403970 0.096369 H 7.260751 10.238313 3.944511 0.104303 H 5.420812 11.636379 3.963742 0.114841 H 11.760654 11.978487 10.444620 0.096416 H 14.060675 12.043533 10.408294 0.122230 H 12.131976 3.544846 0.402785 0.119111 H 9.826228 3.597793 0.462615 0.097877 H 9.665931 12.966429 8.783267 0.093955 H 4.418739 2.728081 3.163515 0.088776 H 2.329088 3.695125 2.990435 0.113350 H 2.094574 3.628194 7.037511 0.123950 H 7.610820 13.694588 7.075973 0.087715 H 12.447559 5.546919 3.164583 0.115822 H 10.555224 6.867855 3.279970 0.096369 H 9.541942 5.318153 6.739429 0.104303 H 11.381881 3.920087 6.720198 0.114840 H 5.042039 3.577979 0.239320 0.096416 H 2.742018 3.512933 0.275646 0.122231 H 4.670717 12.011620 10.281155 0.119111 H 6.976465 11.958673 10.221325 0.097877 C 7.174750 3.401333 2.394271 0.130366 C 7.154477 4.786290 4.039598 -0.031972 C 7.352149 5.491410 2.867569 -0.031196 C 6.984452 5.148019 5.465904 0.572342 C 7.555425 6.923150 2.506452 0.579061 C 12.855016 12.617535 6.722335 0.085201 C 14.103403 12.036682 6.836653 -0.202102 C 14.814577 11.711865 5.681719 0.104261 C 14.239818 12.075381 4.460545 -0.190739 C 12.989831 12.649709 4.447724 0.096376 C 4.642458 10.959485 5.719113 0.090345 C 4.930431 10.068594 6.765071 -0.195082 C 6.059786 9.279111 6.683873 0.102669 C 6.653889 10.184917 4.673155 0.109572 C 5.552366 11.021309 4.675292 -0.192748 C 12.237725 11.167653 10.572827 0.097049 C 13.615556 11.215126 10.541844 -0.192798 C 12.411751 5.521091 0.023505 0.087466 C 11.679764 4.368070 0.259620 -0.197654 C 10.301063 4.402810 0.289535 0.089418 C 9.627943 12.155133 8.289669 0.130366 C 9.648216 10.770176 6.644342 -0.031973 C 9.450544 10.065056 7.816371 -0.031196 C 9.818241 10.408447 5.218036 0.572342 C 9.247268 8.633316 8.177488 0.579061 C 3.947677 2.938931 3.961605 0.085201 C 2.699290 3.519784 3.847287 -0.202102 C 1.988116 3.844601 5.002221 0.104260 C 2.562875 3.481085 6.223395 -0.190739 C 3.812862 2.906757 6.236216 0.096375 C 12.160235 4.596981 4.964827 0.090345 C 11.872262 5.487872 3.918869 -0.195083 C 10.742907 6.277355 4.000067 0.102669 C 10.148804 5.371549 6.010785 0.109572 C 11.250327 4.535157 6.008648 -0.192748 C 4.564968 4.388813 0.111113 0.097049 C 3.187137 4.341340 0.142096 -0.192798 C 2.457045 5.501141 -0.023505 0.087466 C 5.122929 11.188396 10.424320 -0.197654 C 6.501630 11.153656 10.394405 0.089418 N 7.047391 3.459408 3.718011 -0.270848 N 7.360016 4.597020 1.830159 -0.283091 N 12.271972 12.897909 5.554580 -0.185172 N 6.903797 9.300278 5.650736 -0.235263 N 9.606916 5.529950 0.083335 -0.173684 N 9.755302 12.097058 6.965929 -0.270848 N 9.442677 10.959446 8.853781 -0.283090 N 4.530721 2.658557 5.129360 -0.185171 N 9.898896 6.256188 5.033204 -0.235263 N 7.195777 10.026516 10.600605 -0.173684 O 7.006425 6.343065 5.843047 -0.548989 O 6.785884 4.175471 6.259720 -0.504393 O 7.817871 7.792004 3.359031 -0.539243 O 7.462939 7.190584 1.269252 -0.518119 O 9.796268 9.213401 4.840893 -0.548990 O 10.016809 11.380995 4.424220 -0.504392 O 8.984822 7.764462 7.324909 -0.539243 O 9.339754 8.365882 9.414688 -0.518119 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 6.691048 2.267117 5.341970 0.520352 149.458574 0.23919097E+04 0.80507951E+05 22.831257 15.921398 0.919342 2.082219 0.994327 54.827152 151.312669 0.457892 0.397419 -1.151803 -0.000000 0.000000 0.000000 0.000000 0.008812 -0.009852 0.074287 -0.201714 0.009006 -0.104848 -0.034911 0.139759 32.854605 29.824370 3.329257 -2.305791 46.043173 -16.979262 22.696273 1.086706 2 Co 7.434398 5.511116 0.000000 0.530849 150.065472 0.22464439E+04 0.74508658E+05 22.975992 15.478480 0.880299 2.077571 0.993747 54.349980 149.379309 0.461745 0.399938 -1.148849 -0.000000 0.000000 0.000000 0.000000 0.004916 -0.003232 0.085748 -0.173636 0.069140 -0.098881 -0.039946 0.138827 34.357787 29.348582 1.155942 1.844851 14.046548 -1.973956 59.678230 1.115019 3 Co 8.401347 7.778233 5.341970 0.897308 108.421165 0.18932396E+04 0.59730995E+05 18.289899 14.026047 0.944910 2.163670 0.993211 46.392879 121.454182 0.498214 0.389669 -1.164747 0.000000 -0.000001 -0.000000 0.000001 0.174285 0.025348 -0.128742 0.103411 0.427818 -0.286367 0.079830 0.206537 24.205460 19.823160 -1.294103 2.343363 32.780417 9.175232 20.012802 2.738875 4 H 7.136762 2.590037 1.900673 0.093954 1.397696 0.10343008E+02 0.10659442E+03 1.969056 1.815042 -0.764783 2.504581 0.999601 3.424331 9.333174 0.497578 1.194421 -0.732627 -0.002282 -0.047174 -0.027819 0.054813 0.004944 -0.003352 0.003608 -0.042264 0.035465 -0.027968 0.010320 0.017648 2.011842 1.632126 0.048293 0.050185 2.405365 0.418534 1.998035 -0.000057 5 H 12.383954 12.828385 7.520425 0.088776 1.280044 0.97300623E+01 0.99707983E+02 1.904197 1.790706 -1.034208 2.373966 0.997029 3.647290 10.227613 0.483646 1.235846 -0.719485 -0.022647 0.012462 0.037549 0.045587 -0.009463 -0.000748 0.006657 0.003218 0.033481 -0.015995 0.001789 0.014206 1.943367 2.040902 -0.087886 -0.507332 1.532506 0.044290 2.256693 0.000054 6 H 14.473605 11.861341 7.693505 0.113350 1.105208 0.81961563E+01 0.81234666E+02 1.772489 1.677537 -1.265935 2.271121 0.994263 3.727859 10.606096 0.479965 1.287554 -0.705388 0.014178 -0.007170 0.028678 0.032785 -0.008622 0.003764 0.002891 0.011013 0.023121 -0.014924 0.005296 0.009628 1.799017 1.680502 -0.189244 0.299795 1.469879 -0.260691 2.246670 0.000172 7 H 14.708119 11.928272 3.646429 0.123950 1.119604 0.84424246E+01 0.82581278E+02 1.671274 1.616314 -0.922025 2.439892 0.998743 3.266453 8.632593 0.539605 1.160421 -0.739004 0.016066 -0.006383 -0.032355 0.036683 -0.007919 -0.002300 -0.001343 0.011376 0.045691 -0.017519 0.001982 0.015537 1.663605 1.748762 -0.137659 -0.285691 1.397642 0.073022 1.844410 0.000136 8 H 9.191873 1.861878 3.607967 0.087715 1.296063 0.96398213E+01 0.98547686E+02 1.917705 1.777888 -1.076001 2.351842 0.996805 3.670460 10.278358 0.487256 1.229621 -0.720436 -0.017519 0.007846 -0.041587 0.045804 -0.003887 -0.002173 0.001783 0.011197 0.043586 -0.014119 -0.000887 0.015006 1.987042 1.960276 -0.272034 0.502107 1.683930 -0.402220 2.316920 0.000011 9 H 4.355134 10.009547 7.519357 0.115822 1.212707 0.92577142E+01 0.94178517E+02 1.862825 1.767514 -1.255464 2.280061 0.994355 3.691623 10.489250 0.475779 1.265474 -0.711562 -0.023298 -0.005680 0.025933 0.035321 -0.005980 -0.007791 -0.009659 0.006196 0.001696 -0.016140 0.006016 0.010124 1.882568 1.945577 -0.117069 -0.491724 1.498657 -0.065727 2.203470 0.000204 10 H 6.247469 8.688611 7.403970 0.096369 1.243355 0.95215250E+01 0.97937265E+02 1.938253 1.826437 -1.152434 2.333701 0.994572 3.716810 10.759364 0.453242 1.313815 -0.702101 0.010302 -0.032271 0.034709 0.048500 -0.007026 -0.001730 -0.012775 0.001337 0.017177 -0.015872 0.000751 0.015122 1.973578 1.705520 -0.271474 0.187871 1.995012 -0.448948 2.220202 -0.000113 11 H 7.260751 10.238313 3.944511 0.104303 1.337124 0.10343174E+02 0.10801458E+03 1.998976 1.876898 -1.170866 2.327022 0.995126 3.661074 10.487686 0.459218 1.277199 -0.710998 0.032983 0.003840 -0.041477 0.053131 -0.004132 -0.009883 -0.014314 0.008963 0.031930 -0.020764 0.000315 0.020449 2.048433 2.227596 -0.106764 -0.558025 1.790363 0.085927 2.127341 -0.000049 12 H 5.420812 11.636379 3.963742 0.114841 1.224349 0.94442435E+01 0.95847462E+02 1.824177 1.746277 -1.233830 2.285303 0.995581 3.592272 9.952328 0.498428 1.210850 -0.724776 -0.002484 0.020007 -0.026485 0.033285 -0.008542 -0.007126 -0.008143 0.009889 0.031912 -0.019012 0.004190 0.014823 1.839717 1.665400 -0.160536 0.074802 2.034466 -0.452766 1.819285 0.000191 13 H 11.760654 11.978487 10.444620 0.096416 1.334064 0.10133668E+02 0.10429941E+03 1.923228 1.802409 -1.086901 2.355332 0.996384 3.538659 9.758611 0.495016 1.202185 -0.728672 -0.023452 0.042016 -0.001360 0.048138 -0.000930 0.000222 -0.003408 -0.017058 -0.062463 -0.021112 0.001831 0.019281 1.962991 2.057200 -0.480190 0.108934 2.145389 -0.184880 1.686383 -0.000039 14 H 14.060675 12.043533 10.408294 0.122230 1.115238 0.81879647E+01 0.79368498E+02 1.658395 1.583700 -0.879969 2.459541 0.998984 3.228763 8.454865 0.550088 1.148686 -0.741942 0.014688 0.032748 -0.002583 0.035984 -0.000027 0.000328 -0.004239 -0.011879 -0.050557 -0.017423 0.002492 0.014931 1.669941 1.752524 0.300023 -0.090539 1.821123 -0.142149 1.436177 0.000173 15 H 12.131976 3.544846 0.402785 0.119111 1.136105 0.84161507E+01 0.82151278E+02 1.676457 1.603739 -0.961326 2.418846 0.998395 3.280590 8.623454 0.547546 1.146001 -0.742300 0.015038 -0.031924 0.003827 0.035496 -0.000071 -0.001313 -0.005589 -0.012082 -0.051969 -0.018352 0.002700 0.015652 1.681042 1.797494 -0.289618 0.062359 1.836103 -0.128619 1.409529 0.000170 16 H 9.826228 3.597793 0.462615 0.097877 1.330964 0.10043523E+02 0.10291317E+03 1.906137 1.783817 -1.058422 2.372340 0.996537 3.487699 9.527677 0.503124 1.188081 -0.732442 -0.023965 -0.042867 0.005958 0.049472 0.001873 0.000224 -0.006427 -0.016422 -0.060686 -0.021284 0.001729 0.019555 1.949410 2.066659 0.515125 -0.130756 2.158565 -0.204241 1.623004 -0.000046 17 H 9.665931 12.966429 8.783267 0.093955 1.397696 0.10343012E+02 0.10659446E+03 1.969056 1.815041 -0.764784 2.504580 0.999601 3.424332 9.333177 0.497578 1.194421 -0.732627 0.002282 0.047173 0.027819 0.054813 0.004944 -0.003352 0.003608 -0.042263 0.035465 -0.027968 0.010320 0.017647 2.011842 1.632126 0.048293 0.050185 2.405365 0.418534 1.998035 -0.000057 18 H 4.418739 2.728081 3.163515 0.088776 1.280044 0.97300635E+01 0.99708006E+02 1.904198 1.790707 -1.034207 2.373967 0.997029 3.647290 10.227616 0.483646 1.235846 -0.719485 0.022647 -0.012463 -0.037549 0.045587 -0.009462 -0.000748 0.006657 0.003218 0.033481 -0.015994 0.001789 0.014206 1.943368 2.040903 -0.087886 -0.507333 1.532507 0.044290 2.256694 0.000054 19 H 2.329088 3.695125 2.990435 0.113350 1.105206 0.81961390E+01 0.81234460E+02 1.772488 1.677536 -1.265933 2.271123 0.994263 3.727856 10.606089 0.479965 1.287555 -0.705388 -0.014178 0.007170 -0.028678 0.032785 -0.008622 0.003764 0.002891 0.011012 0.023121 -0.014924 0.005296 0.009628 1.799016 1.680501 -0.189244 0.299795 1.469879 -0.260690 2.246668 0.000171 20 H 2.094574 3.628194 7.037511 0.123950 1.119606 0.84424390E+01 0.82581457E+02 1.671275 1.616316 -0.922025 2.439891 0.998743 3.266456 8.632604 0.539605 1.160422 -0.739004 -0.016066 0.006383 0.032354 0.036683 -0.007919 -0.002300 -0.001343 0.011376 0.045691 -0.017519 0.001982 0.015537 1.663606 1.748764 -0.137660 -0.285691 1.397644 0.073023 1.844412 0.000136 21 H 7.610820 13.694588 7.075973 0.087715 1.296065 0.96398399E+01 0.98547956E+02 1.917710 1.777892 -1.076006 2.351840 0.996805 3.670464 10.278384 0.487255 1.229624 -0.720435 0.017519 -0.007847 0.041587 0.045804 -0.003887 -0.002173 0.001783 0.011197 0.043586 -0.014119 -0.000887 0.015006 1.987047 1.960281 -0.272035 0.502109 1.683934 -0.402222 2.316925 0.000011 22 H 12.447559 5.546919 3.164583 0.115822 1.212707 0.92577119E+01 0.94178506E+02 1.862826 1.767515 -1.255466 2.280061 0.994355 3.691623 10.489257 0.475778 1.265476 -0.711562 0.023298 0.005680 -0.025933 0.035321 -0.005980 -0.007792 -0.009659 0.006196 0.001696 -0.016140 0.006016 0.010124 1.882569 1.945578 -0.117070 -0.491724 1.498658 -0.065727 2.203472 0.000205 23 H 10.555224 6.867855 3.279970 0.096369 1.243357 0.95215462E+01 0.97937541E+02 1.938256 1.826439 -1.152437 2.333699 0.994572 3.716814 10.759380 0.453242 1.313815 -0.702101 -0.010302 0.032271 -0.034709 0.048500 -0.007026 -0.001730 -0.012775 0.001338 0.017177 -0.015873 0.000751 0.015122 1.973581 1.705522 -0.271475 0.187871 1.995015 -0.448949 2.220205 -0.000112 24 H 9.541942 5.318153 6.739429 0.104303 1.337124 0.10343181E+02 0.10801468E+03 1.998977 1.876899 -1.170869 2.327021 0.995126 3.661075 10.487692 0.459218 1.277200 -0.710998 -0.032983 -0.003840 0.041477 0.053131 -0.004132 -0.009883 -0.014314 0.008963 0.031930 -0.020764 0.000315 0.020449 2.048435 2.227598 -0.106764 -0.558025 1.790364 0.085927 2.127342 -0.000049 25 H 11.381881 3.920087 6.720198 0.114840 1.224349 0.94442376E+01 0.95847386E+02 1.824177 1.746276 -1.233831 2.285303 0.995581 3.592271 9.952324 0.498428 1.210850 -0.724776 0.002484 -0.020007 0.026485 0.033285 -0.008542 -0.007125 -0.008143 0.009889 0.031912 -0.019012 0.004190 0.014823 1.839717 1.665400 -0.160537 0.074802 2.034466 -0.452766 1.819284 0.000191 26 H 5.042039 3.577979 0.239320 0.096416 1.334064 0.10133663E+02 0.10429934E+03 1.923227 1.802409 -1.086901 2.355332 0.996384 3.538659 9.758609 0.495017 1.202185 -0.728672 0.023452 -0.042016 0.001360 0.048138 -0.000930 0.000222 -0.003408 -0.017058 -0.062463 -0.021112 0.001831 0.019281 1.962989 2.057199 -0.480189 0.108934 2.145387 -0.184880 1.686382 -0.000039 27 H 2.742018 3.512933 0.275646 0.122231 1.115240 0.81879820E+01 0.79368721E+02 1.658398 1.583703 -0.879971 2.459540 0.998984 3.228766 8.454880 0.550088 1.148687 -0.741941 -0.014688 -0.032748 0.002583 0.035984 -0.000027 0.000328 -0.004239 -0.011879 -0.050557 -0.017423 0.002492 0.014931 1.669944 1.752527 0.300024 -0.090539 1.821126 -0.142150 1.436179 0.000173 28 H 4.670717 12.011620 10.281155 0.119111 1.136103 0.84161270E+01 0.82150987E+02 1.676454 1.603737 -0.961326 2.418846 0.998395 3.280585 8.623437 0.547546 1.146001 -0.742300 -0.015038 0.031924 -0.003827 0.035496 -0.000071 -0.001313 -0.005589 -0.012082 -0.051969 -0.018352 0.002700 0.015652 1.681040 1.797491 -0.289617 0.062359 1.836100 -0.128618 1.409527 0.000170 29 H 6.976465 11.958673 10.221325 0.097877 1.330962 0.10043506E+02 0.10291294E+03 1.906134 1.783815 -1.058419 2.372341 0.996537 3.487697 9.527666 0.503125 1.188080 -0.732442 0.023965 0.042867 -0.005958 0.049472 0.001873 0.000224 -0.006427 -0.016422 -0.060686 -0.021283 0.001729 0.019555 1.949407 2.066656 0.515124 -0.130756 2.158562 -0.204240 1.623002 -0.000046 30 C 7.174750 3.401333 2.394271 0.130366 25.325182 0.30547813E+03 0.66073426E+04 7.498594 5.822484 0.540653 2.187771 0.999874 25.815687 72.324731 0.680443 0.416167 -1.059204 0.002447 0.047396 0.027900 0.055052 0.003967 0.004548 0.017751 -0.030165 -0.010561 -0.015894 -0.012024 0.027918 8.532810 4.719968 0.791132 -0.447371 9.848417 -0.994928 11.030044 -0.003473 31 C 7.154477 4.786290 4.039598 -0.031972 36.342446 0.46394332E+03 0.11095114E+05 9.614829 7.237042 -0.021057 1.976608 0.999539 28.915420 84.066502 0.604993 0.423339 -1.058950 -0.002918 -0.062955 -0.041819 0.075635 -0.011959 -0.000900 0.016099 -0.018814 -0.091243 -0.034911 0.000987 0.033924 11.436105 5.650955 1.361518 -0.982377 11.404790 -0.393750 17.252571 -0.001539 32 C 7.352149 5.491410 2.867569 -0.031196 36.536641 0.46119894E+03 0.11004471E+05 9.636069 7.204418 -0.009366 1.980862 0.999543 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7.781627 6.190530 0.047422 2.036706 0.999375 26.096183 74.232209 0.642366 0.430745 -1.048954 -0.007816 -0.032141 0.040138 0.052011 0.045391 0.001381 0.019548 -0.016391 0.035593 -0.054136 0.006597 0.047539 8.831598 10.347423 -4.188215 -1.262357 9.258573 -0.975666 6.888799 -0.009537 44 C 5.552366 11.021309 4.675292 -0.192748 33.571067 0.45916715E+03 0.10965628E+05 9.100123 7.184523 0.028538 1.976755 0.999174 30.297028 88.366551 0.608397 0.421557 -1.058801 0.004390 -0.008337 0.006301 0.011335 0.012641 0.013521 -0.013321 -0.011240 0.036559 -0.028508 0.006942 0.021567 10.372373 13.477667 -4.936045 -1.947760 10.209186 -1.168384 7.430265 0.000562 45 C 12.237725 11.167653 10.572827 0.097049 25.138661 0.32093367E+03 0.70094756E+04 7.489853 5.999275 0.273079 2.105992 0.999810 25.710242 71.765021 0.666841 0.420546 -1.059201 -0.006993 -0.047582 0.014663 0.050279 -0.014790 0.000604 0.016345 -0.048714 0.104446 -0.046227 0.003470 0.042758 8.331133 12.826345 0.240559 -0.258880 7.266422 -1.024925 4.900632 -0.007490 46 C 13.615556 11.215126 10.541844 -0.192798 32.466932 0.43737457E+03 0.10269079E+05 8.752652 6.928947 0.357749 2.084341 0.999808 29.419577 83.744204 0.633747 0.411635 -1.070300 -0.005149 -0.005954 0.009063 0.012004 0.021869 -0.000086 0.000724 -0.041726 -0.004931 -0.029407 -0.001651 0.031058 9.806443 15.858769 -0.675090 -0.296082 7.994800 -1.111777 5.565760 -0.002151 47 C 12.411751 5.521091 0.023505 0.087466 35.387754 0.41387463E+03 0.95642115E+04 9.458100 6.827757 -0.018997 2.003634 0.999360 26.434147 74.146434 0.627491 0.422395 -1.065628 -0.012873 -0.000261 -0.000657 0.012892 0.001962 0.000568 0.004649 0.008032 -0.037821 -0.013939 0.003046 0.010893 11.645581 21.080084 0.089274 -1.002656 8.143635 -1.167583 5.713024 -0.015600 48 C 11.679764 4.368070 0.259620 -0.197654 33.134643 0.44779741E+03 0.10589199E+05 8.906704 7.029707 0.189352 2.023545 0.999763 29.946110 85.900510 0.625893 0.413832 -1.067532 -0.002724 0.009262 -0.009330 0.013426 -0.024222 0.003513 -0.002427 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26.469530 0.25905322E+03 0.54310254E+04 8.206008 5.754792 -0.129563 2.010756 0.999348 22.934950 65.360186 0.609413 0.479404 -1.012226 -0.001760 -0.075701 0.024427 0.079564 -0.030249 -0.028037 0.010939 0.139590 -0.150524 -0.058870 -0.047902 0.106772 10.116978 5.064577 1.467185 1.570816 11.291984 2.954663 13.994373 -0.001501 55 C 3.947677 2.938931 3.961605 0.085201 26.048906 0.34167276E+03 0.75935661E+04 7.712131 6.224079 0.176540 2.067828 0.999766 26.418113 74.815998 0.648186 0.425178 -1.054442 0.011645 0.005059 0.049253 0.050863 0.024889 -0.017697 0.021387 -0.062530 -0.012678 -0.050629 0.003901 0.046727 8.543859 11.701335 -2.640435 0.355747 5.498687 -0.901222 8.431555 -0.004207 56 C 2.699290 3.519784 3.847287 -0.202102 33.881668 0.47191992E+03 0.11329835E+05 9.079667 7.244679 0.177424 2.019895 0.999611 30.409845 88.475138 0.611716 0.417063 -1.063310 0.007170 0.010919 0.013158 0.018541 0.003092 0.022359 -0.002887 -0.021996 0.020466 -0.029016 0.008012 0.021005 10.121688 14.165790 -4.096718 -0.421134 6.728210 -0.518034 9.471064 -0.001492 57 C 1.988116 3.844601 5.002221 0.104260 34.553780 0.41431093E+03 0.95960562E+04 9.389548 6.881359 -0.133560 1.971144 0.999437 26.453110 74.772501 0.617002 0.428601 -1.059620 0.017168 0.006709 0.002831 0.018649 0.003781 -0.005774 -0.010683 0.003348 -0.027309 -0.015820 0.001665 0.014155 11.498089 17.197866 -6.745366 0.135984 8.736933 -0.668363 8.559468 -0.008633 58 C 2.562875 3.481085 6.223395 -0.190739 32.378727 0.44828249E+03 0.10612240E+05 8.811373 7.056304 0.188604 2.028058 0.999673 29.859321 85.928203 0.621179 0.416518 -1.064933 0.005145 0.011784 -0.005930 0.014160 0.007300 -0.019830 0.005577 -0.005646 0.056262 -0.026051 -0.002479 0.028530 9.888009 14.257174 -4.370908 1.201432 7.018845 -1.156460 8.388007 -0.002398 59 C 3.812862 2.906757 6.236216 0.096375 26.006216 0.33873563E+03 0.75124653E+04 7.735494 6.209451 0.096504 2.043009 0.999710 26.286832 74.379096 0.647005 0.426851 -1.053350 0.021514 0.011153 -0.046853 0.052749 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0.999511 26.296295 74.940980 0.640859 0.430585 -1.048890 -0.015430 -0.001807 0.054261 0.056442 0.033464 0.025507 0.002058 -0.042487 0.021221 -0.051307 0.008648 0.042660 8.704686 10.350163 -3.931203 -1.432451 7.807936 -0.831989 7.955958 -0.009091 63 C 10.148804 5.371549 6.010785 0.109572 25.951609 0.33363147E+03 0.73853379E+04 7.781631 6.190532 0.047420 2.036705 0.999375 26.096195 74.232262 0.642366 0.430745 -1.048954 0.007816 0.032141 -0.040138 0.052011 0.045391 0.001381 0.019548 -0.016391 0.035592 -0.054136 0.006597 0.047539 8.831604 10.347429 -4.188218 -1.262358 9.258579 -0.975666 6.888802 -0.009537 64 C 11.250327 4.535157 6.008648 -0.192748 33.571060 0.45916700E+03 0.10965624E+05 9.100122 7.184522 0.028538 1.976755 0.999174 30.297022 88.366532 0.608397 0.421557 -1.058801 -0.004390 0.008337 -0.006301 0.011335 0.012640 0.013521 -0.013322 -0.011240 0.036558 -0.028508 0.006942 0.021567 10.372373 13.477668 -4.936046 -1.947760 10.209186 -1.168384 7.430264 0.000561 65 C 4.564968 4.388813 0.111113 0.097049 25.138668 0.32093378E+03 0.70094788E+04 7.489855 5.999277 0.273077 2.105992 0.999810 25.710246 71.765045 0.666841 0.420546 -1.059201 0.006993 0.047582 -0.014664 0.050279 -0.014790 0.000604 0.016345 -0.048714 0.104447 -0.046228 0.003470 0.042758 8.331136 12.826352 0.240560 -0.258881 7.266423 -1.024925 4.900633 -0.007493 66 C 3.187137 4.341340 0.142096 -0.192798 32.466944 0.43737474E+03 0.10269085E+05 8.752655 6.928950 0.357747 2.084340 0.999808 29.419585 83.744251 0.633747 0.411635 -1.070300 0.005149 0.005954 -0.009062 0.012004 0.021869 -0.000086 0.000724 -0.041725 -0.004931 -0.029407 -0.001651 0.031058 9.806447 15.858776 -0.675089 -0.296082 7.994804 -1.111778 5.565762 -0.002150 67 C 2.457045 5.501141 -0.023505 0.087466 35.387751 0.41387459E+03 0.95642103E+04 9.458100 6.827757 -0.018998 2.003634 0.999360 26.434146 74.146435 0.627490 0.422395 -1.065628 0.012873 0.000260 0.000657 0.012892 0.001962 0.000568 0.004649 0.008032 -0.037821 -0.013939 0.003046 0.010893 11.645581 21.080083 0.089274 -1.002656 8.143635 -1.167583 5.713024 -0.015598 68 C 5.122929 11.188396 10.424320 -0.197654 33.134653 0.44779762E+03 0.10589205E+05 8.906706 7.029709 0.189349 2.023544 0.999763 29.946115 85.900526 0.625893 0.413832 -1.067533 0.002724 -0.009262 0.009330 0.013426 -0.024222 0.003513 -0.002427 -0.042551 -0.033104 -0.027029 -0.011002 0.038030 10.046402 16.546407 1.072736 -0.545972 8.113572 -1.098903 5.479226 -0.002651 69 C 6.501630 11.153656 10.394405 0.089418 25.701077 0.33075897E+03 0.72750572E+04 7.593998 6.084139 0.178820 2.069219 0.999788 26.060197 72.877666 0.663534 0.419680 -1.060283 0.014223 -0.045415 0.017683 0.050769 0.015223 0.000087 0.006325 -0.051497 0.079815 -0.043250 0.013711 0.029540 8.443115 13.130199 0.172101 -0.026099 7.426677 -1.012297 4.772470 -0.007332 70 N 7.047391 3.459408 3.718011 -0.270848 43.297083 0.59074345E+03 0.14806348E+05 10.485344 7.921973 -0.106848 1.959841 0.999359 29.906098 85.178732 0.613420 0.398381 -1.089743 0.016877 0.086993 -0.052222 0.102858 -0.001167 -0.000103 0.041364 -0.025124 0.003663 -0.035147 -0.013165 0.048312 13.180572 7.357983 1.849611 -1.519149 15.571163 -5.259371 16.612569 -0.011385 71 N 7.360016 4.597020 1.830159 -0.283091 44.823451 0.59836943E+03 0.15032639E+05 10.705640 7.942962 -0.042068 1.973302 0.999621 30.150184 85.731845 0.616614 0.395391 -1.092743 -0.015178 -0.006560 0.104728 0.106025 0.003167 0.007627 0.026884 -0.064149 -0.058271 -0.033065 -0.019283 0.052347 13.742149 7.058138 1.354844 -0.844656 12.250751 -4.092976 21.917559 -0.008835 72 N 12.271972 12.897909 5.554580 -0.185172 33.950304 0.52650836E+03 0.12771125E+05 8.840651 7.502706 -0.098402 1.995196 0.999084 27.692969 76.592796 0.629826 0.400924 -1.092346 0.116467 -0.073927 0.005516 0.138058 0.040416 -0.004763 0.004873 -0.062375 0.160120 -0.078051 0.024189 0.053862 9.782618 13.142783 -1.956853 0.535846 6.280462 -1.275677 9.924608 0.013525 73 N 6.903797 9.300278 5.650736 -0.235263 36.228976 0.54586193E+03 0.13364734E+05 9.233805 7.621947 -0.071133 1.993150 0.999039 28.413618 79.033344 0.626828 0.399099 -1.093255 -0.139374 0.086659 -0.002465 0.164137 0.069956 -0.008477 -0.013484 -0.054274 0.167123 -0.102891 0.034969 0.067922 10.520114 10.890612 -4.047903 -2.059450 10.954211 -0.710879 9.715518 0.021310 74 N 9.606916 5.529950 0.083335 -0.173684 33.210609 0.50434353E+03 0.12105461E+05 8.725112 7.353046 -0.047928 2.015732 0.999260 27.334324 75.261221 0.634763 0.402012 -1.091353 0.129921 -0.001191 -0.006249 0.130076 -0.002829 0.000674 0.004381 -0.122120 0.080446 -0.074539 0.025946 0.048593 9.677280 13.985614 0.269316 0.223934 8.906758 -1.285815 6.139468 0.009571 75 N 9.755302 12.097058 6.965929 -0.270848 43.297084 0.59074345E+03 0.14806348E+05 10.485344 7.921973 -0.106848 1.959841 0.999359 29.906098 85.178732 0.613420 0.398381 -1.089743 -0.016876 -0.086993 0.052222 0.102858 -0.001168 -0.000102 0.041364 -0.025124 0.003663 -0.035146 -0.013165 0.048311 13.180572 7.357982 1.849609 -1.519147 15.571167 -5.259372 16.612567 -0.011385 76 N 9.442677 10.959446 8.853781 -0.283090 44.823395 0.59836860E+03 0.15032613E+05 10.705631 7.942956 -0.042068 1.973302 0.999621 30.150160 85.731754 0.616614 0.395391 -1.092743 0.015177 0.006561 -0.104728 0.106025 0.003167 0.007626 0.026884 -0.064149 -0.058271 -0.033064 -0.019283 0.052347 13.742136 7.058132 1.354843 -0.844654 12.250744 -4.092972 21.917532 -0.008835 77 N 4.530721 2.658557 5.129360 -0.185171 33.950297 0.52650818E+03 0.12771119E+05 8.840651 7.502705 -0.098403 1.995196 0.999084 27.692967 76.592798 0.629826 0.400924 -1.092346 -0.116467 0.073926 -0.005516 0.138058 0.040415 -0.004763 0.004873 -0.062375 0.160120 -0.078051 0.024188 0.053862 9.782618 13.142783 -1.956853 0.535844 6.280461 -1.275676 9.924609 0.013526 78 N 9.898896 6.256188 5.033204 -0.235263 36.228978 0.54586189E+03 0.13364734E+05 9.233807 7.621948 -0.071135 1.993150 0.999039 28.413618 79.033358 0.626828 0.399099 -1.093255 0.139374 -0.086659 0.002465 0.164138 0.069955 -0.008477 -0.013484 -0.054274 0.167123 -0.102891 0.034969 0.067921 10.520117 10.890615 -4.047906 -2.059453 10.954216 -0.710878 9.715521 0.021309 79 N 7.195777 10.026516 10.600605 -0.173684 33.210604 0.50434342E+03 0.12105458E+05 8.725110 7.353045 -0.047928 2.015731 0.999260 27.334322 75.261210 0.634763 0.402012 -1.091353 -0.129920 0.001191 0.006250 0.130076 -0.002829 0.000674 0.004381 -0.122120 0.080446 -0.074539 0.025946 0.048593 9.677278 13.985612 0.269316 0.223933 8.906756 -1.285814 6.139467 0.009571 80 O 7.006425 6.343065 5.843047 -0.548989 44.080139 0.57186848E+03 0.14020741E+05 10.081474 7.494204 -0.032922 2.024739 0.997182 28.452502 76.585642 0.678336 0.368287 -1.126940 -0.011651 -0.032690 0.005729 0.035174 0.014187 0.037502 0.010043 -0.006913 -0.227767 -0.087686 0.027200 0.060486 12.587497 7.561135 2.372888 0.300407 22.584110 4.610365 7.617244 0.034488 81 O 6.785884 4.175471 6.259720 -0.504393 36.165145 0.52274760E+03 0.12524942E+05 8.796351 7.131561 0.221545 2.113255 0.998271 27.755442 73.721668 0.700671 0.364845 -1.130214 -0.000032 0.005567 -0.038574 0.038974 0.009208 0.016671 -0.037025 -0.065293 -0.212535 -0.084007 0.006357 0.077650 10.389397 7.185140 2.791082 -1.074137 16.022121 -3.562056 7.960931 0.013594 82 O 7.817871 7.792004 3.359031 -0.539243 47.644549 0.58516085E+03 0.14417898E+05 10.625070 7.593721 0.027146 2.049774 0.997272 28.225431 75.966710 0.672689 0.369543 -1.126871 -0.006218 -0.007871 -0.027106 0.028902 0.003500 0.011410 0.056998 0.100309 0.011244 -0.087665 0.031450 0.056216 13.661569 7.199411 1.484913 2.580714 15.764446 9.609891 18.020849 0.031721 83 O 7.462939 7.190584 1.269252 -0.518119 38.072943 0.52432132E+03 0.12565887E+05 9.101583 7.123527 0.181749 2.097428 0.998085 27.863469 73.898865 0.704185 0.362931 -1.132260 0.003141 -0.033109 0.024809 0.041492 -0.015849 0.002356 0.040414 0.074147 0.211910 -0.085915 0.004610 0.081305 11.104998 6.593128 0.165723 1.297270 6.927833 1.105734 19.794034 0.010146 84 O 9.796268 9.213401 4.840893 -0.548990 44.080187 0.57186919E+03 0.14020763E+05 10.081481 7.494209 -0.032924 2.024738 0.997182 28.452519 76.585706 0.678336 0.368287 -1.126940 0.011651 0.032691 -0.005728 0.035174 0.014187 0.037503 0.010043 -0.006912 -0.227768 -0.087687 0.027200 0.060487 12.587507 7.561140 2.372890 0.300406 22.584131 4.610368 7.617249 0.034488 85 O 10.016809 11.380995 4.424220 -0.504392 36.165107 0.52274695E+03 0.12524922E+05 8.796344 7.131556 0.221546 2.113256 0.998271 27.755430 73.721616 0.700671 0.364845 -1.130214 0.000032 -0.005567 0.038574 0.038974 0.009208 0.016670 -0.037026 -0.065292 -0.212536 -0.084008 0.006358 0.077650 10.389389 7.185132 2.791076 -1.074135 16.022108 -3.562053 7.960925 0.013594 86 O 8.984822 7.764462 7.324909 -0.539243 47.644594 0.58516139E+03 0.14417915E+05 10.625077 7.593725 0.027143 2.049773 0.997272 28.225441 75.966755 0.672688 0.369543 -1.126871 0.006218 0.007871 0.027105 0.028902 0.003501 0.011410 0.056999 0.100309 0.011244 -0.087666 0.031450 0.056216 13.661580 7.199414 1.484914 2.580715 15.764459 9.609902 18.020868 0.031721 87 O 9.339754 8.365882 9.414688 -0.518119 38.073012 0.52432236E+03 0.12565918E+05 9.101596 7.123536 0.181745 2.097426 0.998085 27.863486 73.898945 0.704184 0.362931 -1.132260 -0.003141 0.033109 -0.024809 0.041492 -0.015849 0.002356 0.040414 0.074148 0.211910 -0.085916 0.004610 0.081305 11.105016 6.593136 0.165723 1.297272 6.927842 1.105738 19.794070 0.010146 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 4.979738 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= 58683 The rms potential error without charges in kcal/mol is= 8.28663 The rms potential error with partial charges in kcal/mol is= 0.60982 The RRMSE value at monopole order= 0.07359 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59412 The RRMSE value at monopole order with cloud penetration is= 0.07170 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60692 The RRMSE value at dipole order= 0.07324 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57955 The RRMSE value at dipole order with cloud penetration= 0.06994 ****************************************************** 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.