156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.373700 0.000000 0.000000 }, { -2.824427 17.373209 0.000000 }, { 0.000000 0.000000 17.905800 }] Co 10.769572 1.313588 16.510043 0.716879 Co -0.808086 7.373016 7.557143 0.824567 Co -2.220299 16.059621 1.395757 0.715866 Co 9.357359 10.000193 10.348657 0.602751 H -2.222656 13.566739 17.569171 0.335265 H -1.849141 12.164721 17.101830 0.340132 H 8.222673 15.653261 13.513507 0.140871 H -1.904999 11.528861 14.799144 0.144817 H 8.494740 14.308575 11.995095 0.119508 H 3.234329 17.100450 15.236045 0.119493 H 5.535763 17.069178 15.284391 0.111292 H 8.402570 2.828358 17.787622 0.104775 H 6.117922 2.868317 17.767925 0.116451 H 4.036824 0.012161 14.962086 0.106640 H 1.734482 -0.006949 15.022966 0.108434 H 1.768475 2.736280 0.007162 0.110531 H 4.081481 2.626829 0.102063 0.108808 H -2.013985 12.493075 8.616271 0.335612 H 8.986200 13.895093 8.148930 0.338907 H -1.085614 10.406552 4.560607 0.141015 H -2.331642 14.530952 5.846244 0.142720 H -1.357681 11.751239 3.042195 0.117784 H 3.902730 8.959364 6.283145 0.116388 H 1.601296 8.990636 6.331491 0.108032 H 1.558916 5.858246 8.834722 0.101811 H 3.843564 5.818288 8.815025 0.112900 H 5.924663 8.674443 6.009186 0.103819 H 8.227005 8.693554 6.070066 0.104520 H 8.193012 5.950324 8.960062 0.107214 H 5.880005 6.059775 9.054963 0.105428 H -0.601771 3.806470 0.336629 0.335204 H 10.398414 5.208488 0.803970 0.338951 H 0.326600 1.719948 4.392293 0.140483 H -0.919428 5.844348 3.106656 0.143968 H 0.054533 3.064634 5.910705 0.119284 H 5.314944 0.272759 2.669755 0.123302 H 3.013510 0.304031 2.621409 0.114585 H 0.146703 14.544851 0.118178 0.108496 H 2.431351 14.504892 0.137875 0.119862 H 7.336876 -0.012161 2.943714 0.110979 H 9.639218 0.006949 2.882834 0.111175 H 6.780798 14.636929 -0.007162 0.114796 H 4.467792 14.746380 17.803737 0.111820 H -0.810442 4.880134 9.289529 0.335811 H -0.436927 3.478116 9.756870 0.337856 H 9.634887 6.966657 13.345193 0.140474 H -0.492785 2.842257 12.059556 0.142870 H 9.906954 5.621970 14.863605 0.116893 H 4.646543 8.413845 11.622655 0.119297 H 6.947977 8.382573 11.574309 0.111320 H 6.990357 11.514963 9.071078 0.105219 H 4.705709 11.554921 9.090775 0.115763 H 2.624610 8.698766 11.896614 0.105981 H 0.322268 8.679655 11.835734 0.108683 H 0.356261 11.422885 8.945738 0.111352 H 2.669268 11.313434 8.850837 0.107963 C 8.897527 14.713371 15.196652 -0.134012 C -2.152558 13.443389 15.518957 0.294313 C 9.296809 12.432268 14.559206 -0.237924 C 9.106996 12.809267 13.239549 0.003032 C 8.688422 14.089672 12.899338 -0.141101 C 8.557796 15.026088 13.880576 -0.138395 C 8.646110 15.700169 16.374854 0.576697 C 9.253921 11.695644 12.122227 0.525060 C 5.820763 1.289092 16.509148 0.104247 C 6.526624 0.361363 15.766057 -0.186585 C 7.894300 0.350939 15.791125 0.083073 C 7.929298 2.192499 17.264772 0.086865 C 6.572721 2.211610 17.254029 -0.187400 C 4.434912 1.320364 16.484079 0.090198 C 3.603804 0.562892 15.604905 -0.180502 C 2.219624 0.562892 15.610276 0.101317 C 2.246677 2.159490 17.329233 0.075022 C 3.633635 2.100421 17.354301 -0.179418 C -1.760468 11.346443 6.243752 -0.131438 C -2.084083 12.616424 6.566057 0.293867 C -2.159749 13.627545 5.606306 -0.237684 C -1.969937 13.250547 4.286649 0.000535 C -1.551363 11.970141 3.946438 -0.142656 C -1.420736 11.033725 4.927676 -0.135270 C -1.509051 10.359645 7.421954 0.585945 C -2.116861 14.364169 3.169327 0.535217 C 4.140723 7.397512 7.556248 0.101472 C 3.434862 8.325242 6.813157 -0.187965 C 2.067186 8.335666 6.838225 0.087242 C 2.032189 6.494106 8.311872 0.089513 C 3.388766 6.474995 8.301129 -0.185560 C 5.526574 7.366241 7.531179 0.089532 C 6.357683 8.123713 6.652005 -0.182113 C 7.741862 8.123713 6.657376 0.105471 C 7.714810 6.527115 8.376333 0.078442 C 6.327852 6.586184 8.401401 -0.178541 C -0.348254 2.659838 2.709148 -0.138016 C -0.671869 3.929820 2.386843 0.295141 C -0.747536 4.940941 3.346594 -0.236444 C -0.557723 4.563942 4.666251 0.008387 C -0.139149 3.283537 5.006462 -0.139247 C -0.008523 2.347121 4.025224 -0.141321 C -0.096837 1.673040 1.530946 0.581844 C -0.704648 5.677565 5.783573 0.535670 C 2.728510 16.084117 1.396652 0.096224 C 2.022649 17.011846 2.139743 -0.187576 C 0.654973 17.022270 2.114675 0.087473 C 0.619975 15.180710 0.641028 0.091652 C 1.976552 15.161599 0.651771 -0.189290 C 4.114361 16.052845 1.421721 0.087329 C 4.945469 16.810317 2.300895 -0.187833 C 6.329649 16.810317 2.295524 0.106253 C 6.302596 15.213719 0.576567 0.079654 C 4.915638 15.272788 0.551499 -0.178785 C 10.309741 6.026766 11.662048 -0.134309 C -0.740344 4.756785 11.339743 0.295789 C 10.709022 3.745664 12.299494 -0.238331 C 10.519210 4.122662 13.619151 0.003306 C 10.100636 5.403068 13.959362 -0.140879 C 9.970009 6.339484 12.978124 -0.139160 C 10.058324 7.013564 10.483846 0.585515 C 10.666134 3.009040 14.736473 0.530957 C 4.408550 9.975697 10.349552 0.102902 C 5.114411 9.047967 11.092643 -0.184071 C 6.482087 9.037543 11.067575 0.086909 C 6.517084 10.879103 9.593928 0.087315 C 5.160507 10.898214 9.604671 -0.184007 C 3.022699 10.006968 10.374621 0.087375 C 2.191590 9.249496 11.253795 -0.177972 C 0.807411 9.249496 11.248424 0.100651 C 0.834463 10.846094 9.529467 0.076485 C 2.221421 10.787025 9.504399 -0.175356 N -2.067741 12.998635 16.917400 -0.751808 N 8.622373 1.273456 16.537797 -0.208387 N 1.590105 1.356848 16.433943 -0.209056 N 9.204801 13.061179 7.964500 -0.749914 N 1.339114 7.413148 7.584897 -0.229470 N 8.371381 7.329757 7.481043 -0.233677 N 10.617014 4.374574 0.988400 -0.747562 N -0.073100 16.099753 1.368003 -0.204069 N 6.959168 16.016361 1.471857 -0.200776 N -0.655528 4.312030 9.941300 -0.746040 N 7.210159 9.960061 10.320903 -0.177232 N 0.177892 10.043452 10.424757 -0.180328 O 7.939814 16.749511 16.034644 -0.567347 O -2.144591 15.528174 17.381160 -0.507077 O 9.304650 10.502105 12.485714 -0.491874 O 9.279956 12.102177 10.944025 -0.492605 O -0.802754 9.310303 7.081744 -0.605643 O 9.281651 10.531639 8.428260 -0.472347 O -2.167591 15.557709 3.532814 -0.500857 O -2.142897 13.957636 1.991125 -0.507820 O 0.609459 0.623698 1.871156 -0.569758 O 10.693864 1.845035 0.524640 -0.478823 O -0.755377 6.871104 5.420086 -0.523822 O -0.730683 5.271032 6.961775 -0.535334 O 9.352027 8.062906 10.824056 -0.548214 O -0.732378 6.841570 9.477540 -0.526988 O 10.716864 1.815500 14.372986 -0.520632 O 10.692170 3.415573 15.914675 -0.522881 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 10.769572 1.313588 16.510043 0.716879 103.799784 0.19136422E+04 0.61690953E+05 19.275408 15.197579 0.609112 2.015403 0.997330 48.382102 136.183113 0.419784 0.452605 -1.100963 -0.017759 -0.000975 -0.003176 0.018067 -0.005132 -0.001553 0.126981 -0.384225 0.104456 -0.209590 -0.040199 0.249789 26.297606 32.129742 -2.039289 0.642779 23.210034 -6.108076 23.553041 3.477252 2 Co -0.808086 7.373016 7.557143 0.824567 116.411065 0.22052731E+04 0.71980899E+05 18.741026 14.746162 1.132567 2.191227 0.994800 50.214876 131.911562 0.507486 0.369766 -1.185024 0.024534 -0.002391 -0.035349 0.043095 0.000159 0.009849 -0.040644 -0.212795 0.250449 -0.148574 0.032566 0.116009 25.570478 31.180138 -1.953229 -0.592361 22.562767 5.815571 22.968529 3.694002 3 Co -2.220299 16.059621 1.395757 0.715866 120.769943 0.23113818E+04 0.76609676E+05 19.408952 15.263285 0.888123 2.098849 0.995440 52.721986 141.204738 0.488921 0.377969 -1.174331 0.024428 0.000649 0.036286 0.043747 0.005141 0.003647 0.057551 -0.233636 0.456949 -0.193106 0.016360 0.176747 26.491839 32.315558 -2.033536 0.628246 23.345543 -6.084377 23.814415 -0.750965 4 Co 9.357359 10.000193 10.348657 0.602751 113.381097 0.21425820E+04 0.70805701E+05 19.961532 15.731491 0.648729 2.006815 0.996501 52.083310 146.765938 0.427899 0.433145 -1.116975 -0.022605 0.008238 0.029603 0.038147 0.043778 -0.009789 -0.076617 -0.301713 0.388428 -0.221822 0.031478 0.190344 27.185552 33.084880 -2.127754 -0.678428 24.008539 6.333781 24.463237 0.441565 5 H -2.222656 13.566739 17.569171 0.335265 0.585362 0.35346455E+01 0.29109119E+02 1.280163 1.190856 -1.567618 2.239099 0.996481 2.850851 8.023189 0.494333 1.504539 -0.661684 -0.003368 0.012062 0.017859 0.021812 -0.009094 0.000317 -0.005312 -0.017849 0.039303 -0.019391 0.003580 0.015810 1.351069 1.080478 -0.077327 -0.062580 1.408567 0.294064 1.564163 0.000937 6 H -1.849141 12.164721 17.101830 0.340132 0.587386 0.35972589E+01 0.28738432E+02 1.148221 1.103542 -1.073985 2.505767 0.999896 2.209495 5.467031 0.603917 1.269514 -0.714810 0.007129 -0.028368 0.006927 0.030059 -0.013267 -0.001162 -0.001839 -0.046161 0.047916 -0.034658 0.015357 0.019301 1.162564 0.972424 -0.105660 0.028561 1.409783 -0.068491 1.105484 0.004490 7 H 8.222673 15.653261 13.513507 0.140871 0.748344 0.47871012E+01 0.40737160E+02 1.285220 1.222956 -0.844293 2.513053 0.999834 2.797731 6.953822 0.614339 1.171602 -0.735365 -0.018280 0.020794 -0.030226 0.040990 -0.007369 0.010279 -0.013403 -0.003708 0.028981 -0.012434 -0.011019 0.023453 1.315812 1.131758 -0.192260 0.060025 1.567672 -0.028611 1.248006 0.004722 8 H -1.904999 11.528861 14.799144 0.144817 1.126294 0.82178703E+01 0.79699362E+02 1.667354 1.584531 -1.043577 2.396953 0.997863 3.193932 8.354962 0.551235 1.145707 -0.742718 0.003664 -0.035416 0.009349 0.036812 -0.005027 0.002252 -0.008056 -0.022345 0.016549 -0.015024 -0.001066 0.016090 1.699957 1.324958 -0.154469 0.018083 2.174822 0.056588 1.600091 0.005678 9 H 8.494740 14.308575 11.995095 0.119508 1.172577 0.83663369E+01 0.81065274E+02 1.676189 1.567293 -1.009957 2.393053 0.998086 3.226525 8.289189 0.574130 1.101023 -0.754195 -0.007800 0.011360 -0.035700 0.038267 -0.010825 0.006049 -0.005180 -0.027826 0.031517 -0.023382 0.004841 0.018541 1.733184 1.330599 -0.045932 0.148683 1.504292 0.060426 2.364661 0.006872 10 H 3.234329 17.100450 15.236045 0.119493 1.091850 0.80105283E+01 0.76919176E+02 1.610774 1.546833 -0.917280 2.445103 0.998766 3.169767 8.155114 0.569476 1.120101 -0.749593 -0.016673 -0.023939 -0.022590 0.036897 -0.000621 0.000409 0.017259 -0.001161 -0.009697 -0.018016 0.001060 0.016956 1.623689 1.828985 0.218559 0.211005 1.547647 0.242896 1.494436 0.005254 11 H 5.535763 17.069178 15.284391 0.111292 1.207278 0.87581052E+01 0.86642237E+02 1.777211 1.656549 -1.011086 2.401475 0.997941 3.342148 8.944295 0.526935 1.174978 -0.735147 0.022830 -0.035490 -0.031417 0.052609 0.002870 -0.002688 0.020507 -0.007091 -0.004300 -0.020172 -0.001953 0.022124 1.848479 2.064177 -0.445700 -0.315341 1.832599 0.307746 1.648661 0.006190 12 H 8.402570 2.828358 17.787622 0.104775 1.269105 0.91654373E+01 0.92681101E+02 1.897400 1.735625 -1.292149 2.260904 0.994541 3.669176 10.275846 0.491449 1.232509 -0.718788 0.020593 0.030896 0.025957 0.045303 -0.004786 -0.003791 0.013040 0.002940 -0.006281 -0.014342 -0.000477 0.014819 2.010381 2.284508 0.523644 0.461821 1.932569 0.377594 1.814067 0.005125 13 H 6.117922 2.868317 17.767925 0.116451 1.099755 0.81333190E+01 0.78415990E+02 1.620193 1.560147 -0.907973 2.446026 0.998782 3.190535 8.232140 0.566076 1.122263 -0.749040 -0.015191 0.028179 0.019035 0.037245 -0.000762 0.000939 0.016968 -0.001597 -0.016951 -0.018674 0.002097 0.016577 1.627699 1.838183 -0.200827 -0.178702 1.609521 0.228535 1.435392 0.005250 14 H 4.036824 0.012161 14.962086 0.106640 1.137490 0.85631537E+01 0.83612580E+02 1.653474 1.597846 -0.940346 2.422577 0.998506 3.268447 8.480976 0.561049 1.118065 -0.749898 0.015656 -0.020956 -0.027964 0.038292 0.000959 -0.001060 0.016720 0.007508 0.005314 -0.018552 0.002958 0.015594 1.658531 1.838818 -0.167203 -0.184271 1.500361 0.256350 1.636414 0.005733 15 H 1.734482 -0.006949 15.022966 0.108434 1.293739 0.94367236E+01 0.96295423E+02 1.944693 1.780473 -1.220763 2.302931 0.994304 3.642035 10.306525 0.476476 1.259740 -0.713590 -0.025492 -0.027958 -0.031579 0.049282 0.000223 0.002911 0.014209 0.011717 0.015959 -0.017493 0.002708 0.014785 2.057226 2.203001 0.525719 0.434994 2.052385 0.426610 1.916292 0.006235 16 H 1.768475 2.736280 0.007162 0.110531 1.256991 0.91274478E+01 0.92476296E+02 1.919148 1.760197 -1.074785 2.373117 0.996021 3.599838 10.190147 0.474920 1.272929 -0.710892 -0.020710 0.032646 0.032099 0.050250 -0.000496 0.003338 0.018589 0.006132 0.005759 -0.020170 0.002087 0.018084 2.032154 2.280115 -0.460186 -0.532731 1.870944 0.391836 1.945401 0.004819 17 H 4.081481 2.626829 0.102063 0.108808 1.142092 0.86654883E+01 0.84946090E+02 1.663171 1.611344 -0.963366 2.412437 0.998273 3.295288 8.594776 0.556085 1.123607 -0.748243 0.015124 0.021325 0.025790 0.036724 -0.000495 -0.000161 0.017628 0.005473 0.005715 -0.018744 0.001775 0.016969 1.668431 1.877132 0.178155 0.197673 1.533282 0.233919 1.594879 0.004800 18 H -2.013985 12.493075 8.616271 0.335612 0.578844 0.34822726E+01 0.28542108E+02 1.266334 1.178785 -1.555926 2.245828 0.996757 2.818686 7.887780 0.499396 1.496365 -0.663256 0.003397 -0.011754 0.017983 0.021751 -0.008948 -0.000158 0.004998 -0.017381 0.037571 -0.018842 0.003767 0.015075 1.335734 1.069504 -0.076113 0.061797 1.392533 -0.289816 1.545166 0.002707 19 H 8.986200 13.895093 8.148930 0.338907 0.583549 0.35642234E+01 0.28391034E+02 1.140494 1.096360 -1.072798 2.506940 0.999897 2.199009 5.421943 0.608019 1.264656 -0.715946 -0.007164 0.028236 0.007273 0.030025 -0.013203 0.001123 0.001927 -0.045442 0.048351 -0.034387 0.015320 0.019067 1.154621 0.966373 -0.104734 -0.028393 1.399617 0.068319 1.097873 0.005926 20 H -1.085614 10.406552 4.560607 0.141015 0.744763 0.47571618E+01 0.40415732E+02 1.280958 1.218999 -0.838435 2.516489 0.999844 2.788396 6.923118 0.615479 1.171360 -0.735462 0.018308 -0.020961 -0.029847 0.040809 -0.007602 -0.009868 0.012840 -0.004291 0.030137 -0.012924 -0.010123 0.023047 1.311445 1.128112 -0.191749 -0.059605 1.562974 0.028307 1.243250 0.004319 21 H -2.331642 14.530952 5.846244 0.142720 1.144331 0.83863908E+01 0.81779517E+02 1.687450 1.602533 -1.065520 2.385184 0.997657 3.223022 8.464944 0.546973 1.148340 -0.742002 -0.003714 0.035001 0.010036 0.036601 -0.005031 -0.002308 0.008367 -0.021574 0.016763 -0.014708 -0.001489 0.016196 1.721037 1.338730 -0.157472 -0.018457 2.204602 -0.057872 1.619781 0.004560 22 H -1.357681 11.751239 3.042195 0.117784 1.194761 0.85721336E+01 0.83629374E+02 1.702343 1.590449 -1.031528 2.381513 0.997906 3.261154 8.427874 0.567354 1.106577 -0.752671 0.007892 -0.011977 -0.035482 0.038271 -0.010722 -0.006151 0.005614 -0.028690 0.030822 -0.023556 0.004494 0.019063 1.760903 1.348700 -0.047157 -0.151842 1.527740 -0.063059 2.406269 0.004412 23 H 3.902730 8.959364 6.283145 0.116388 1.083569 0.79234988E+01 0.75824312E+02 1.598121 1.534915 -0.898844 2.452690 0.998924 3.157458 8.091566 0.574026 1.115020 -0.750957 0.016234 0.023550 -0.022161 0.036184 -0.000185 -0.000528 -0.016390 -0.001478 -0.010070 -0.017127 0.000952 0.016175 1.610952 1.813288 0.216628 -0.208989 1.536162 -0.240410 1.483406 0.005809 24 H 1.601296 8.990636 6.331491 0.108032 1.193399 0.86350551E+01 0.85118679E+02 1.764770 1.645919 -0.972095 2.420401 0.998180 3.322402 8.873931 0.528157 1.176476 -0.734952 -0.023078 0.035778 -0.030982 0.052655 0.001405 0.002755 -0.019574 -0.005792 -0.006610 -0.019434 -0.001305 0.020739 1.834923 2.047092 -0.440693 0.311755 1.819831 -0.304753 1.637847 0.005002 25 H 1.558916 5.858246 8.834722 0.101811 1.257678 0.90671119E+01 0.91427404E+02 1.886482 1.726822 -1.267442 2.272583 0.994783 3.650477 10.204434 0.492540 1.233268 -0.718776 -0.020032 -0.030381 0.027082 0.045362 -0.004436 0.002715 -0.011845 0.002456 -0.003431 -0.012847 -0.000363 0.013210 1.997965 2.268804 0.518522 -0.457577 1.921348 -0.374060 1.803743 0.003730 26 H 3.843564 5.818288 8.815025 0.112900 1.089230 0.80227112E+01 0.77022075E+02 1.604540 1.545404 -0.888555 2.454328 0.998946 3.173777 8.149689 0.571502 1.116335 -0.750647 0.014683 -0.027627 0.019069 0.036640 -0.001076 -0.000719 -0.016256 -0.001283 -0.015017 -0.017767 0.001927 0.015841 1.611857 1.818508 -0.198900 0.176783 1.594420 -0.225670 1.422642 0.005472 27 H 5.924663 8.674443 6.009186 0.103819 1.128020 0.84634457E+01 0.82352154E+02 1.640617 1.585734 -0.919250 2.431942 0.998673 3.254698 8.415520 0.564981 1.114152 -0.750968 -0.015074 0.020660 -0.027335 0.037434 0.000751 0.001277 -0.015566 0.006549 0.004476 -0.017171 0.002607 0.014564 1.645648 1.823459 -0.165589 0.182554 1.489621 -0.253465 1.623865 0.005963 28 H 8.227005 8.693554 6.070066 0.104520 1.296456 0.94597655E+01 0.96559642E+02 1.945049 1.780793 -1.210928 2.305629 0.994317 3.648439 10.315808 0.477324 1.257124 -0.714182 0.024879 0.027796 -0.031654 0.048924 0.000749 -0.003352 -0.013963 0.011960 0.014933 -0.017308 0.002617 0.014691 2.057591 2.202442 0.525841 -0.435080 2.053192 -0.427455 1.917138 0.004147 29 H 8.193012 5.950324 8.960062 0.107214 1.263585 0.91895026E+01 0.93270731E+02 1.926612 1.766762 -1.077924 2.370557 0.995937 3.613442 10.240577 0.473759 1.273783 -0.710713 0.019910 -0.032560 0.032961 0.050428 -0.000775 -0.002548 -0.018315 0.005116 0.006721 -0.019512 0.001552 0.017959 2.040273 2.289567 -0.462604 0.535744 1.878286 -0.394115 1.952967 0.004340 30 H 5.880005 6.059775 9.054963 0.105428 1.132643 0.85631244E+01 0.83638790E+02 1.649846 1.598661 -0.943933 2.421001 0.998451 3.279561 8.520000 0.560298 1.119210 -0.749468 -0.014549 -0.021138 0.025650 0.036282 -0.000370 -0.000155 -0.016977 0.005350 0.006477 -0.018038 0.001602 0.016436 1.654982 1.860674 0.176620 -0.196104 1.521633 -0.231396 1.582639 0.005418 31 H -0.601771 3.806470 0.336629 0.335204 0.578998 0.34855331E+01 0.28593301E+02 1.269978 1.182036 -1.552167 2.247310 0.996819 2.825639 7.926715 0.496692 1.503223 -0.662086 0.003333 -0.011918 -0.017980 0.021827 -0.009023 0.000321 -0.004471 -0.018235 0.036508 -0.018977 0.004428 0.014550 1.339832 1.072901 -0.076316 -0.061844 1.396329 0.290392 1.550266 0.002059 32 H 10.398414 5.208488 0.803970 0.338951 0.585897 0.35865164E+01 0.28639938E+02 1.148600 1.103931 -1.075806 2.506706 0.999892 2.204158 5.458060 0.601955 1.274215 -0.713932 -0.007212 0.028452 -0.007325 0.030252 -0.013174 -0.001111 -0.001889 -0.045506 0.047307 -0.034225 0.015104 0.019121 1.162927 0.972741 -0.105654 0.028736 1.409947 -0.068986 1.106093 0.004683 33 H 0.326600 1.719948 4.392293 0.140483 0.749140 0.47959031E+01 0.40843052E+02 1.287892 1.225456 -0.838158 2.515516 0.999843 2.801843 6.973511 0.612494 1.174238 -0.734732 0.018296 -0.020670 0.030143 0.040873 -0.007622 0.010086 -0.012966 -0.004316 0.030108 -0.012948 -0.010331 0.023279 1.318760 1.133918 -0.192766 0.059788 1.571757 -0.027568 1.250606 0.003025 34 H -0.919428 5.844348 3.106656 0.143968 1.132170 0.82731908E+01 0.80388845E+02 1.674526 1.590962 -1.058199 2.389700 0.997754 3.204612 8.397121 0.549421 1.147302 -0.742291 -0.003767 0.035243 -0.009552 0.036708 -0.005066 0.002267 -0.008224 -0.021603 0.016671 -0.014720 -0.001345 0.016065 1.707490 1.329885 -0.155521 0.018247 2.185241 0.057090 1.607346 0.005788 35 H 0.054533 3.064634 5.910705 0.119284 1.185194 0.84853041E+01 0.82579339E+02 1.694403 1.583284 -1.019950 2.388383 0.997994 3.245789 8.380365 0.568095 1.107851 -0.752386 0.007772 -0.011015 0.035744 0.038201 -0.010806 0.006093 -0.005086 -0.028278 0.031575 -0.023580 0.005027 0.018553 1.752779 1.343132 -0.046758 0.150779 1.520663 0.063038 2.394543 0.005479 36 H 5.314944 0.272759 2.669755 0.123302 1.086055 0.79519879E+01 0.76195547E+02 1.601459 1.538213 -0.888973 2.457074 0.998987 3.163928 8.123945 0.572880 1.115805 -0.750527 0.016041 0.023208 0.021555 0.035504 -0.000231 0.000474 0.016242 -0.000974 -0.009640 -0.017031 0.001133 0.015899 1.614271 1.817464 0.216852 0.209292 1.539041 0.240770 1.486307 0.003798 37 H 3.013510 0.304031 2.621409 0.114585 1.190526 0.86148405E+01 0.84897882E+02 1.763032 1.644655 -0.966058 2.424027 0.998231 3.320197 8.876547 0.527865 1.177427 -0.734560 -0.022449 0.035938 0.031164 0.052600 0.001699 -0.002784 0.019735 -0.005744 -0.006036 -0.019605 -0.001294 0.020899 1.833087 2.045380 -0.439470 -0.311174 1.817593 0.303707 1.636288 0.003757 38 H 0.146703 14.544851 0.118178 0.108496 1.252951 0.90283203E+01 0.90956105E+02 1.881771 1.722866 -1.261204 2.275951 0.994918 3.645729 10.193035 0.493122 1.232898 -0.718693 -0.019544 -0.030521 -0.027235 0.045334 -0.004400 -0.002987 0.012018 0.002303 -0.003920 -0.012989 -0.000492 0.013480 1.992916 2.263218 0.516543 0.455627 1.916496 0.372291 1.799036 0.003817 39 H 2.431351 14.504892 0.137875 0.119862 1.085715 0.79942708E+01 0.76691467E+02 1.600116 1.541730 -0.873792 2.460997 0.999038 3.172039 8.145828 0.572623 1.114985 -0.750771 0.014353 -0.026942 -0.018635 0.035766 -0.001042 0.000762 0.015896 -0.001372 -0.015160 -0.017425 0.001911 0.015514 1.607224 1.812829 -0.197105 -0.175327 1.589914 0.224071 1.418927 0.004760 40 H 7.336876 -0.012161 2.943714 0.110979 1.127920 0.84716584E+01 0.82499239E+02 1.642859 1.588278 -0.870315 2.455034 0.998900 3.258077 8.443452 0.563260 1.116647 -0.750119 -0.014870 0.020347 0.026590 0.036635 0.000686 -0.001226 0.015235 0.006637 0.004418 -0.016864 0.002649 0.014215 1.647835 1.826632 -0.164980 -0.181693 1.491292 0.253043 1.625582 0.004604 41 H 9.639218 0.006949 2.882834 0.111175 1.290559 0.94126878E+01 0.96016504E+02 1.942960 1.779036 -1.202535 2.310723 0.994481 3.643514 10.318579 0.476197 1.260918 -0.713219 0.024321 0.028289 0.031962 0.049125 0.000747 0.003292 0.014120 0.012308 0.015099 -0.017573 0.002783 0.014790 2.055602 2.201224 0.524890 0.434457 2.050783 0.426302 1.914797 0.003525 42 H 6.780798 14.636929 -0.007162 0.114796 1.245914 0.90377999E+01 0.91380272E+02 1.910787 1.753671 -1.064340 2.379009 0.996230 3.587413 10.158327 0.474735 1.276042 -0.710163 0.019914 -0.032166 -0.033778 0.050717 -0.000694 0.002553 0.018399 0.005582 0.007052 -0.019698 0.001699 0.017999 2.022660 2.269020 -0.456380 -0.528211 1.862924 0.388374 1.936037 0.003740 43 H 4.467792 14.746380 17.803737 0.111820 1.133018 0.85699324E+01 0.83734199E+02 1.649414 1.598473 -0.940608 2.422385 0.998454 3.282528 8.533268 0.560682 1.118058 -0.749551 -0.014377 -0.020412 -0.025407 0.035621 -0.000387 0.000063 0.016868 0.005322 0.005824 -0.017947 0.001694 0.016254 1.654425 1.859592 0.176178 0.195652 1.521480 0.231078 1.582202 0.004167 44 H -0.810442 4.880134 9.289529 0.335811 0.582403 0.35101056E+01 0.28853986E+02 1.275678 1.186567 -1.567167 2.240301 0.996523 2.840049 7.982982 0.495365 1.504165 -0.661788 -0.003222 0.012087 -0.017900 0.021838 -0.008884 -0.000280 0.005561 -0.017728 0.038242 -0.019038 0.003310 0.015728 1.346435 1.076834 -0.077145 0.062578 1.403611 -0.293741 1.558861 0.001414 45 H -0.436927 3.478116 9.756870 0.337856 0.587526 0.35975351E+01 0.28741050E+02 1.149142 1.104285 -1.075377 2.505470 0.999895 2.207283 5.461509 0.603143 1.271126 -0.714587 0.007220 -0.028277 -0.007083 0.030032 -0.013272 0.001100 0.001778 -0.045903 0.048129 -0.034580 0.015421 0.019159 1.163463 0.972902 -0.106025 -0.028667 1.411433 0.068814 1.106054 0.004822 46 H 9.634887 6.966657 13.345193 0.140474 0.746339 0.47694805E+01 0.40537486E+02 1.281367 1.219468 -0.839888 2.515137 0.999841 2.791719 6.927744 0.616338 1.169233 -0.735961 -0.018322 0.020780 0.030131 0.040931 -0.007533 -0.010056 0.013051 -0.004081 0.030032 -0.012810 -0.010460 0.023270 1.311716 1.128345 -0.191565 -0.059782 1.562654 0.028602 1.244150 0.005185 47 H -0.492785 2.842257 12.059556 0.142870 1.148746 0.84283458E+01 0.82297892E+02 1.692180 1.606801 -1.077448 2.379330 0.997554 3.229692 8.490340 0.546068 1.148717 -0.741881 0.003730 -0.035021 -0.009714 0.036534 -0.005014 -0.002313 0.008675 -0.021131 0.016946 -0.014527 -0.001849 0.016376 1.725810 1.341829 -0.158099 -0.018466 2.211172 -0.058637 1.624429 0.006267 48 H 9.906954 5.621970 14.863605 0.116893 1.204266 0.86526721E+01 0.84611005E+02 1.710921 1.597489 -1.050810 2.371805 0.997765 3.274111 8.470621 0.566334 1.106004 -0.752783 -0.008072 0.011756 0.035364 0.038131 -0.010499 -0.006452 0.006149 -0.027924 0.029734 -0.022984 0.003611 0.019372 1.770514 1.354328 -0.047515 -0.153486 1.534565 -0.063307 2.422648 0.006249 49 H 4.646543 8.413845 11.622655 0.119297 1.064771 0.77508291E+01 0.73743595E+02 1.578603 1.517442 -0.886498 2.461690 0.999035 3.122867 7.972392 0.577860 1.114057 -0.751333 -0.016902 -0.024254 0.022392 0.037085 -0.000073 -0.000726 -0.016515 -0.001608 -0.009611 -0.017171 0.000807 0.016364 1.590549 1.786822 0.212531 -0.204909 1.518289 -0.236110 1.466536 0.006760 50 H 6.947977 8.382573 11.574309 0.111320 1.186210 0.85645069E+01 0.84212258E+02 1.754662 1.636919 -0.981261 2.417605 0.998222 3.302387 8.796457 0.530945 1.173230 -0.735792 0.023020 -0.035843 0.031280 0.052850 0.002267 0.002893 -0.020159 -0.006385 -0.005492 -0.019998 -0.001518 0.021516 1.823835 2.032375 -0.437034 0.309482 1.809919 -0.302958 1.629211 0.006932 51 H 6.990357 11.514963 9.071078 0.105219 1.250509 0.89970107E+01 0.90480537E+02 1.873881 1.716025 -1.279891 2.268153 0.994779 3.626880 10.101639 0.496214 1.227384 -0.720146 0.020363 0.030614 -0.026889 0.045551 -0.004429 0.003386 -0.012426 0.002137 -0.004760 -0.013399 -0.000640 0.014038 1.983675 2.249445 0.513232 -0.452724 1.909294 -0.371226 1.792286 0.006089 52 H 4.705709 11.554921 9.090775 0.115763 1.068685 0.78296870E+01 0.74673898E+02 1.581501 1.524520 -0.875603 2.463107 0.999048 3.137247 8.015712 0.576937 1.113149 -0.751574 -0.015285 0.027921 -0.019381 0.037267 -0.001189 -0.000620 -0.016204 -0.001707 -0.015095 -0.017648 0.001717 0.015931 1.588096 1.787731 -0.194576 0.172870 1.572431 -0.221019 1.404127 0.007787 53 H 2.624610 8.698766 11.896614 0.105981 1.108841 0.82785864E+01 0.80073706E+02 1.619773 1.566651 -0.873040 2.456122 0.998908 3.219553 8.287581 0.569578 1.111781 -0.751707 0.015797 -0.021178 0.027816 0.038363 0.000623 0.001544 -0.015740 0.006616 0.005103 -0.017348 0.002516 0.014832 1.624167 1.796208 -0.162681 0.179451 1.472205 -0.249017 1.604087 0.007581 54 H 0.322268 8.679655 11.835734 0.108683 1.280769 0.93194375E+01 0.94761280E+02 1.929466 1.767826 -1.215660 2.306675 0.994403 3.614817 10.197121 0.479010 1.257536 -0.714207 -0.025407 -0.028034 0.031662 0.049334 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0.999158 28.682110 81.145267 0.625913 0.407900 -1.078312 -0.012282 0.015863 -0.062391 0.065537 -0.001777 0.024204 -0.000077 0.005321 0.104347 -0.025114 -0.019543 0.044657 14.501460 6.122299 -1.837570 0.105003 17.438033 7.632227 19.944048 0.005206 58 C -2.152558 13.443389 15.518957 0.294313 32.924770 0.35687171E+03 0.79827185E+04 9.125025 6.421279 -0.189021 1.951269 0.998635 25.097049 70.281053 0.631983 0.433274 -1.054137 0.001379 -0.032800 0.079482 0.085995 -0.009573 0.021002 -0.013042 -0.028710 0.215758 -0.055471 -0.022068 0.077539 11.961684 5.042808 -1.368254 0.040364 13.623375 4.984652 17.218870 0.004271 59 C 9.296809 12.432268 14.559206 -0.237924 40.084485 0.47052178E+03 0.11271613E+05 10.159411 7.203223 -0.052192 1.939800 0.999211 30.889984 89.351731 0.618293 0.413528 -1.067113 -0.015096 -0.018802 -0.010711 0.026384 -0.009767 0.003079 -0.035265 -0.012498 -0.020397 -0.035217 -0.004574 0.039790 13.526750 5.547124 -1.118318 -0.062927 14.576660 7.622804 20.456465 0.011396 60 C 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-0.204069 37.274543 0.55955622E+03 0.13747785E+05 9.433441 7.705853 -0.039926 2.014630 0.998310 28.047347 77.460632 0.626452 0.397950 -1.097016 0.158050 -0.005554 0.006294 0.158273 0.002829 -0.002287 0.026238 -0.124748 0.118781 -0.082306 0.014939 0.067367 11.481108 18.464600 0.465545 -0.069183 8.597190 1.886560 7.381533 0.128034 137 N 6.959168 16.016361 1.471857 -0.200776 34.763141 0.53451032E+03 0.13020714E+05 8.997152 7.545364 -0.075689 1.996944 0.998659 28.235268 78.387537 0.629494 0.399425 -1.092823 -0.174177 0.004716 -0.001021 0.174244 0.007842 0.007742 0.007822 -0.148580 0.140099 -0.098423 0.040729 0.057695 10.513921 15.186750 -0.578893 0.086359 7.991009 2.525960 8.364005 0.123981 138 N -0.655528 4.312030 9.941300 -0.746040 37.196229 0.54388041E+03 0.13312285E+05 9.185506 7.410428 -0.000949 1.975049 0.998391 32.294685 89.995590 0.660910 0.378629 -1.107060 0.001004 0.024027 0.089123 0.092310 -0.074562 -0.007018 0.028845 -0.280230 0.384253 -0.222761 0.077317 0.145444 10.557974 5.575051 -0.832280 -0.416961 9.657582 -0.794831 16.441288 0.011879 139 N 7.210159 9.960061 10.320903 -0.177232 35.930950 0.53705183E+03 0.13062352E+05 9.238052 7.573103 0.030866 2.044410 0.998643 27.402849 75.341052 0.628837 0.400463 -1.095107 -0.129828 0.003989 0.005950 0.130025 0.000361 0.001536 -0.030757 -0.107255 0.095904 -0.069642 0.003943 0.065698 11.184871 17.869839 0.438944 0.069463 8.439698 -1.859194 7.245077 -0.002931 140 N 0.177892 10.043452 10.424757 -0.180328 33.831792 0.51839291E+03 0.12543434E+05 8.894591 7.475724 -0.070138 2.004136 0.998910 27.722505 76.938403 0.626138 0.404277 -1.088519 0.144306 -0.001300 0.002045 0.144326 0.004207 -0.009305 -0.013564 -0.126726 0.117478 -0.083728 0.027882 0.055846 10.360628 14.889007 -0.559595 -0.083706 7.912495 -2.502525 8.280382 0.000144 141 O 7.939814 16.749511 16.034644 -0.567347 46.955456 0.67080462E+03 0.17070683E+05 10.494818 8.104120 -0.186437 1.981035 0.994478 28.774613 78.232389 0.655548 0.367153 -1.130787 0.021088 0.003943 -0.009643 0.023521 -0.031695 -0.001781 -0.044077 -0.034025 -0.160077 -0.072641 -0.001334 0.073975 13.133425 12.259650 -6.209234 0.304421 19.603084 -0.444549 7.537541 0.059853 142 O -2.144591 15.528174 17.381160 -0.507077 43.784208 0.61473422E+03 0.15465016E+05 10.264088 7.993563 -0.586198 1.859074 0.995482 28.653136 80.113251 0.624624 0.389785 -1.102557 0.000346 0.008565 -0.007515 0.011400 0.038247 -0.009003 -0.022399 0.033800 -0.012942 -0.044953 -0.006326 0.051279 12.679445 10.218825 -0.443533 4.430967 8.414820 0.549351 19.404691 -0.035065 143 O 9.304650 10.502105 12.485714 -0.491874 29.280185 0.44685715E+03 0.10263654E+05 7.539836 6.514688 0.428254 2.192693 0.998967 26.544907 68.350671 0.748726 0.356164 -1.140498 -0.001531 0.012274 -0.019417 0.023022 0.003006 0.004680 0.013729 -0.054625 -0.086003 -0.032116 -0.012371 0.044487 8.770577 5.563011 -0.777919 -0.305443 12.615458 2.731795 8.133263 0.038518 144 O 9.279956 12.102177 10.944025 -0.492605 33.333961 0.49190313E+03 0.11586684E+05 8.355485 6.912338 0.343047 2.172196 0.997276 26.866171 70.328993 0.713879 0.364252 -1.132761 -0.004828 -0.019178 0.021569 0.029263 -0.000748 -0.000589 0.001733 0.017634 0.134424 -0.031291 -0.013563 0.044854 10.203963 5.974929 -0.317726 -0.657859 8.308872 2.909972 16.328088 0.026719 145 O -0.802754 9.310303 7.081744 -0.605643 49.954556 0.72128065E+03 0.18682281E+05 10.873907 8.368456 -0.068530 1.993488 0.996386 29.942889 82.003475 0.649476 0.364097 -1.133690 -0.014561 0.007270 -0.010055 0.019130 -0.027632 -0.001281 0.041060 -0.014855 -0.130515 -0.063439 0.001596 0.061843 13.650794 12.698363 -6.466752 -0.281993 20.451161 0.380036 7.802858 0.062700 146 O 9.281651 10.531639 8.428260 -0.472347 41.737625 0.58165045E+03 0.14435347E+05 9.974783 7.792875 -0.583453 1.874466 0.994834 27.826867 77.339631 0.630342 0.391530 -1.101051 0.008159 -0.014653 0.001515 0.016840 0.034004 0.008322 0.018460 0.019966 0.010776 -0.039693 -0.002380 0.042073 12.280779 9.910962 -0.442289 -4.290963 8.172511 -0.488526 18.758865 0.025693 147 O -2.167591 15.557709 3.532814 -0.500857 30.054325 0.46135720E+03 0.10678540E+05 7.650590 6.601565 0.442816 2.191070 0.998782 27.020700 69.777870 0.747040 0.354232 -1.142381 0.002185 -0.007426 -0.013253 0.015348 0.004074 -0.006808 0.001662 -0.042583 -0.159952 -0.054141 0.005794 0.048347 8.914632 5.646490 -0.794838 0.311769 12.827432 -2.798007 8.269975 -0.036420 148 O -2.142897 13.957636 1.991125 -0.507820 34.572841 0.51398584E+03 0.12237993E+05 8.539362 7.047599 0.292575 2.147004 0.996555 27.488532 72.298793 0.709879 0.362379 -1.134453 0.005458 0.008364 0.019377 0.021799 0.002877 -0.001275 0.019191 0.066263 0.144095 -0.060673 0.009236 0.051437 10.459142 6.105144 -0.328497 0.679848 8.520535 -3.034976 16.751747 0.003032 149 O 0.609459 0.623698 1.871156 -0.569758 48.427032 0.69544097E+03 0.17839723E+05 10.631924 8.200245 -0.075010 1.999937 0.996079 29.466355 80.166443 0.658497 0.362597 -1.135480 -0.014914 -0.000201 0.012258 0.019306 -0.030538 0.001732 -0.042556 -0.017979 -0.135572 -0.065735 -0.000571 0.066306 13.321834 12.410141 -6.292635 0.265993 19.925800 -0.374855 7.629560 0.000274 150 O 10.693864 1.845035 0.524640 -0.478823 40.863688 0.56694173E+03 0.13957845E+05 9.789137 7.657240 -0.572018 1.888979 0.992987 27.448688 75.581599 0.641488 0.387826 -1.105461 -0.001034 0.004963 0.006349 0.008124 0.036169 -0.003494 -0.036120 0.026115 0.005912 -0.054500 0.003359 0.051142 12.046291 9.751056 -0.425244 4.213880 8.008258 0.470743 18.379558 0.051102 151 O -0.755377 6.871104 5.420086 -0.523822 30.501719 0.46991096E+03 0.10924716E+05 7.716685 6.654854 0.475155 2.195778 0.998990 27.291670 70.593984 0.745450 0.353421 -1.143232 0.001489 -0.008183 0.004758 0.009582 0.003960 0.006935 -0.006043 -0.038357 -0.178291 -0.060486 0.010926 0.049560 8.997532 5.691760 -0.804767 -0.318135 12.944190 2.835289 8.356646 0.064043 152 O -0.730683 5.271032 6.961775 -0.535334 35.286844 0.52684218E+03 0.12626227E+05 8.672537 7.149275 0.302967 2.144458 0.996984 27.754764 73.321180 0.702487 0.363810 -1.132939 0.005793 0.002287 -0.021866 0.022735 0.003142 0.002037 -0.017156 0.063244 0.134366 -0.057089 0.009348 0.047740 10.640956 6.196896 -0.338204 -0.695637 8.679121 3.119183 17.046852 0.057510 153 O 9.352027 8.062906 10.824056 -0.548214 46.623637 0.66587420E+03 0.16913923E+05 10.434190 8.066335 -0.084547 2.008130 0.995975 28.738370 78.060658 0.658055 0.366430 -1.131348 0.023676 0.007519 -0.004837 0.025308 -0.031755 -0.002245 0.027412 -0.043411 -0.106689 -0.046350 -0.016490 0.062840 13.038042 12.145539 -6.148138 -0.301012 19.467282 0.435437 7.501304 0.025664 154 O -0.732378 6.841570 9.477540 -0.526988 44.729599 0.63079333E+03 0.15969217E+05 10.400776 8.090748 -0.574154 1.857134 0.995592 29.005232 81.312723 0.621710 0.389154 -1.103172 0.005250 0.003359 0.016288 0.017440 0.037117 0.008209 0.027168 0.040112 -0.025829 -0.048319 -0.005674 0.053993 12.868263 10.349936 -0.448012 -4.490678 8.531119 -0.587009 19.723733 0.048180 155 O 10.716864 1.815500 14.372986 -0.520632 30.119982 0.46284503E+03 0.10715827E+05 7.630219 6.587084 0.489508 2.203152 0.998818 27.150905 70.000095 0.752548 0.351546 -1.145174 -0.001803 0.009881 0.004279 0.010918 0.003327 -0.006727 0.003069 -0.041199 -0.199307 -0.067096 0.012959 0.054138 8.885800 5.632790 -0.791077 0.310752 12.781732 -2.788392 8.242878 0.078613 156 O 10.692170 3.415573 15.914675 -0.522881 34.386722 0.51071279E+03 0.12142559E+05 8.516382 7.033494 0.251939 2.137749 0.995708 27.349811 71.918950 0.709212 0.363243 -1.133600 -0.006342 -0.016551 -0.018593 0.025688 0.001839 -0.000999 0.006603 0.070711 0.161101 -0.062631 0.008538 0.054093 10.424792 6.092553 -0.326175 0.674819 8.491328 -3.010578 16.690495 0.069436 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.341867 The total net atomic charge of the unit cell is 0.000006 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= 382066 The rms potential error without charges in kcal/mol is= 2.77658 The rms potential error with partial charges in kcal/mol is= 0.98514 The RRMSE value at monopole order= 0.35480 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.97665 The RRMSE value at monopole order with cloud penetration is= 0.35175 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.97273 The RRMSE value at dipole order= 0.35033 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.95677 The RRMSE value at dipole order with cloud penetration= 0.34459 ****************************************************** 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.