228 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.545100 0.000000 0.000000 }, { -6.772550 11.730401 0.000000 }, { 0.000000 0.000000 23.039400 }] Yb 8.162006 0.000000 0.000000 1.502332 Yb 2.691547 4.661896 15.359677 1.502381 Yb -4.081003 7.068505 7.679723 1.502359 Co -2.959875 10.566041 18.271166 0.359894 Co 3.857848 9.010708 10.591443 0.360071 Co -0.897972 3.884053 2.911489 0.360105 Co 3.812675 1.164360 4.768234 0.359914 Co 10.630398 2.719693 12.447957 0.360124 Co 5.874578 7.846348 20.127911 0.360062 Co -5.394539 9.343616 19.199423 0.071376 Co 10.789079 0.000000 11.519700 0.071362 Co 1.378011 2.386785 3.839977 0.071227 H -1.183164 11.025404 19.885306 0.314489 H 5.560264 0.417602 18.917651 0.317807 H 3.691040 1.039314 17.263422 0.318314 H 4.741462 0.273318 16.551505 0.316640 H -1.755445 9.175520 16.592976 0.319466 H -0.732113 9.957937 17.339452 0.318466 H 2.545124 0.727285 21.502672 0.147456 H -3.561007 10.996078 21.408210 0.140545 H 4.159700 1.621141 20.037366 0.086962 H -5.675397 10.869390 15.457133 0.146880 H -5.577872 11.695210 16.832586 0.141177 H -3.372730 11.143881 15.076983 0.090602 H -2.282349 6.829439 19.302409 0.153214 H -3.047647 7.369038 17.993771 0.134046 H -0.655583 8.553808 19.051280 0.083519 H 3.367312 7.242350 12.205583 0.314562 H 4.354072 6.706270 11.237928 0.317877 H 5.827102 8.014210 9.583699 0.318296 H 4.638519 7.487515 8.871782 0.316656 H 2.051405 8.662901 8.913253 0.319545 H 2.217333 7.385460 9.659729 0.318486 H 6.129835 9.162616 13.822949 0.147491 H 4.530836 9.316284 13.728487 0.140620 H 6.096650 7.317424 12.357643 0.086949 H 5.478316 11.210744 7.777410 0.146672 H 6.144735 10.713375 9.152862 0.141160 H 4.564699 9.079330 7.397260 0.090472 H 0.283093 10.292254 11.622686 0.153294 H 1.133048 10.685222 10.314048 0.134107 H 0.963057 8.021248 11.371557 0.083455 H -2.184147 5.193049 4.525629 0.314591 H 10.403314 4.606528 3.557975 0.317894 H 10.799508 2.676878 1.903746 0.318232 H 10.937668 3.969568 1.191828 0.316573 H -0.295960 5.622381 1.233299 0.319293 H -1.485220 6.117404 1.979776 0.318513 H 11.642691 1.840500 6.142995 0.147451 H -0.969829 3.148440 6.048534 0.140510 H 10.061300 2.791835 4.677689 0.086906 H 0.197081 1.380668 0.097457 0.146962 H -0.566862 1.052217 1.472909 0.141112 H -1.191969 3.237591 22.756707 0.090611 H 1.999257 6.339109 3.942733 0.153303 H 1.914600 5.406542 2.634095 0.134007 H -0.307474 6.885745 3.691603 0.083544 H 5.589386 0.704997 3.154094 0.314485 H -1.212286 11.312799 4.121749 0.317800 H -3.081510 10.691087 5.775978 0.318316 H -2.031088 11.457083 6.487895 0.316641 H 5.017105 2.554881 6.446424 0.319462 H 6.040437 1.772464 5.699948 0.318464 H -4.227426 11.003116 1.536728 0.147452 H 3.211543 0.734323 1.631190 0.140539 H -2.612850 10.109260 3.002034 0.086948 H 1.097153 0.861011 7.582267 0.146877 H 1.194678 0.035191 6.206814 0.141180 H 3.399820 0.586520 7.962417 0.090598 H 4.490201 4.900962 3.736991 0.153207 H 3.724902 4.361363 5.045629 0.134044 H 6.116967 3.176593 3.988120 0.083517 H 10.139862 4.488051 10.833817 0.314563 H -2.418478 5.024131 11.801472 0.317877 H -0.945448 3.716191 13.455701 0.318302 H -2.134031 4.242886 14.167618 0.316655 H 8.823955 3.067500 14.126147 0.319539 H 8.989883 4.344941 13.379671 0.318485 H -0.642715 2.567785 9.216451 0.147494 H 11.303386 2.414117 9.310913 0.140622 H -0.675900 4.412977 10.681757 0.086954 H 12.250866 0.519657 15.261990 0.146674 H 12.917285 1.017026 13.886538 0.141168 H 11.337249 2.651071 15.642140 0.090479 H 7.055643 1.438147 11.416714 0.153298 H 7.905598 1.045179 12.725352 0.134106 H 7.735607 3.709153 11.667843 0.083455 H 4.588403 6.537352 18.513771 0.314596 H 3.630764 7.123873 19.481425 0.317902 H 4.026958 9.053523 21.135654 0.318242 H 4.165118 7.760833 21.847572 0.316583 H 6.476590 6.108020 21.806101 0.319311 H 5.287330 5.612997 21.059624 0.318528 H 4.870141 9.889901 16.896405 0.147454 H 5.802721 8.581961 16.990866 0.140515 H 3.288750 8.938566 18.361711 0.086908 H 6.969631 10.349733 22.941943 0.146971 H 6.205688 10.678184 21.566491 0.141124 H 5.580581 8.492810 0.282693 0.090633 H 8.771807 5.391292 19.096667 0.153315 H 8.687150 6.323859 20.405305 0.134018 H 6.465076 4.844656 19.347797 0.083551 C 3.042229 0.105574 20.912863 -0.229825 C 4.363554 0.737842 20.458987 0.059940 C 5.288684 0.981835 21.675468 0.602920 C -5.086862 11.091094 16.219738 -0.225280 C 2.957573 0.026980 15.731302 0.066865 C 2.657549 1.339612 15.021689 0.596627 C -2.468594 7.630626 18.751768 -0.228386 C -1.179101 8.252337 18.256421 0.059525 C -0.353527 7.176659 17.519160 0.543032 C 5.342865 9.042966 13.233140 -0.229935 C 5.229763 7.582531 12.779264 0.060078 C 4.978502 6.659349 13.995744 0.602980 C 5.376050 10.590206 8.540014 -0.225018 C 5.317129 9.155578 8.051579 0.066997 C 6.603914 8.759090 7.341966 0.596567 C 1.070063 10.052954 11.072044 -0.228526 C 0.963734 8.625364 10.576697 0.059522 C -0.380617 8.448235 9.839437 0.543078 C 11.932556 2.581861 5.553187 -0.229798 C 10.724333 3.410028 5.099310 0.060326 C 10.050464 4.089218 6.315791 0.602696 C -0.289188 1.779502 0.860061 -0.225392 C -1.502152 2.547843 0.371626 0.066873 C 11.056188 1.631699 22.701412 0.596809 C 1.398532 5.777222 3.392091 -0.228455 C 0.215367 6.583101 2.896744 0.059585 C 0.734144 7.835908 2.159483 0.543206 C -3.730321 11.624827 2.126537 -0.229835 C -2.408996 10.992559 2.580413 0.059942 C -1.483866 10.748566 1.363932 0.602925 C 1.685688 0.639307 6.819662 -0.225290 C 2.957573 -0.026980 7.308098 0.066864 C -4.115001 10.390789 8.017711 0.596615 C 4.303956 4.099775 4.287632 -0.228391 C 5.593449 3.478064 4.782979 0.059511 C 6.419023 4.553742 5.520240 0.543002 C -1.429685 2.687435 9.806260 -0.229937 C -1.542787 4.147870 10.260136 0.060079 C -1.794048 5.071052 9.043656 0.602969 C 12.148600 1.140195 14.499386 -0.225017 C -1.455421 2.574823 14.987821 0.067000 C -0.168636 2.971311 15.697434 0.596571 C 7.842613 1.677447 11.967356 -0.228524 C 7.736284 3.105037 12.462703 0.059526 C 6.391933 3.282166 13.199963 0.543088 C 5.160006 9.148540 17.486213 -0.229791 C 3.951783 8.320373 17.940090 0.060331 C 3.277914 7.641183 16.723609 0.602700 C 6.483362 9.950899 22.179339 -0.225384 C 5.270398 9.182558 22.667774 0.066867 C 4.283638 10.098702 0.337988 0.596801 C 8.171082 5.953179 19.647309 -0.228454 C 6.987917 5.147300 20.142656 0.059590 C 7.506694 3.894493 20.879917 0.543206 S -4.684641 11.498022 19.385812 -0.059400 S -4.584407 9.571890 17.096848 -0.106966 S -3.255158 8.919797 19.742001 -0.072577 S 5.527349 10.038408 11.706089 -0.059592 S 3.809153 10.914669 9.417124 -0.107038 S 2.579800 10.089553 12.062278 -0.072653 S -0.842708 1.924372 4.026135 -0.058997 S 0.775254 2.974243 1.737171 -0.106857 S 0.675359 4.451453 4.382324 -0.072383 S 2.087909 0.232379 3.653588 -0.059366 S 2.188143 2.158511 5.942552 -0.106945 S 3.517392 2.810604 3.297399 -0.072543 S 12.299899 1.691993 11.333311 -0.059601 S 10.581703 0.815732 13.622276 -0.107044 S 9.352350 1.640848 10.977122 -0.072653 S 5.929842 9.806029 19.013265 -0.059025 S 7.547804 8.756158 21.302229 -0.106881 S 7.447909 7.278948 18.657076 -0.072386 N -1.739191 11.613097 19.447558 -0.546120 N 3.882026 0.227570 16.876361 -0.548764 N -1.491316 9.445319 17.431610 -0.553138 N 4.154282 7.430036 11.767834 -0.546384 N 5.028618 8.254683 9.196637 -0.548824 N 2.152994 8.299259 9.751887 -0.553216 N -2.415091 4.417669 4.087881 -0.546405 N 11.407006 3.248148 1.516684 -0.548598 N -0.661678 5.716224 2.071933 -0.552927 N 5.033359 0.117304 3.591842 -0.546120 N -2.890524 11.502831 6.163040 -0.548763 N 5.281234 2.285082 5.607790 -0.553136 N 10.926832 4.300365 11.271566 -0.546390 N -1.743932 3.475718 13.842763 -0.548828 N 8.925544 3.431142 13.287513 -0.553221 N 4.357459 7.312732 18.951519 -0.546409 N 4.634456 8.482253 21.522716 -0.548592 N 6.110872 6.014177 20.967467 -0.552938 O 6.353329 0.339009 21.679615 -0.657066 O 4.883686 1.767771 22.559029 -0.574796 O 2.992790 2.384791 15.639836 -0.669719 O 2.119131 1.296209 13.894601 -0.556027 O 0.560767 6.608908 18.161959 -0.523787 O -0.713827 6.909206 16.348758 -0.553914 O 3.889475 6.058752 13.999891 -0.657190 O 5.861642 6.617119 14.879305 -0.574785 O 7.341444 7.946174 7.960113 -0.669643 O 6.835535 9.247075 6.214878 -0.555928 O -1.329452 7.940308 10.482236 -0.523627 O -0.432089 8.893990 8.669035 -0.553942 O 10.074845 5.332640 6.319938 -0.657032 O 9.572322 3.345510 7.199352 -0.574738 O 9.983416 1.399437 0.280159 -0.669760 O 11.362984 1.187117 21.574325 -0.556285 O 0.768684 8.911586 2.802282 -0.523820 O 1.145915 7.657606 0.989081 -0.553787 O -0.419221 11.391392 1.359785 -0.657092 O -1.888864 9.962630 0.480371 -0.574858 O -3.779760 9.345610 7.399564 -0.669657 O -4.653419 10.434192 9.144799 -0.555866 O 7.333317 5.121493 4.877441 -0.523731 O 6.058723 4.821195 6.690642 -0.553910 O -2.883075 5.671649 9.039509 -0.657176 O -0.910908 5.113282 8.160095 -0.574719 O 0.568894 3.784227 15.079287 -0.669609 O 0.062985 2.483326 16.824522 -0.555835 O 5.443098 3.790093 12.557164 -0.523582 O 6.340461 2.836411 14.370365 -0.553939 O 3.302295 6.397761 16.719462 -0.657037 O 2.799772 8.384891 15.840048 -0.574738 O 3.210866 10.330964 22.759241 -0.669715 O 4.590434 10.543284 1.465075 -0.556149 O 7.541234 2.818815 20.237118 -0.523834 O 7.918465 4.072795 22.050319 -0.553785 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 Yb 8.162006 0.000000 0.000000 1.502332 168.905304 0.35155152E+04 0.12557143E+06 22.257200 17.630467 -0.021340 1.819025 0.995080 73.218464 184.556898 0.517171 0.331566 -1.250406 -0.004583 0.000002 -0.000001 0.004583 -0.000004 0.000001 0.087084 -0.354424 0.513181 -0.262742 0.035669 0.227073 27.576130 50.061204 0.000130 -0.000087 17.562175 -2.189521 15.105010 0.000269 2 Yb 2.691547 4.661896 15.359677 1.502381 168.883891 0.35149119E+04 0.12554383E+06 22.254924 17.628476 -0.021090 1.819123 0.995079 73.215481 184.541711 0.517224 0.331548 -1.250430 0.002277 0.003962 -0.000059 0.004570 -0.153556 0.075369 -0.043619 0.177240 0.513387 -0.262858 0.035726 0.227133 27.573654 25.684209 14.071444 -1.895525 41.933104 1.095033 15.103649 -0.000256 3 Yb -4.081003 7.068505 7.679723 1.502359 168.883278 0.35149171E+04 0.12554407E+06 22.254865 17.628494 -0.021070 1.819127 0.995079 73.215613 184.542142 0.517224 0.331548 -1.250430 0.002270 -0.003963 0.000051 0.004567 0.153568 -0.075364 -0.043631 0.177229 0.513432 -0.262873 0.035729 0.227144 27.573474 25.684251 -14.071381 1.895530 41.932497 1.094981 15.103674 -0.000091 4 Co -2.959875 10.566041 18.271166 0.359894 61.498219 0.13741114E+04 0.40983306E+05 13.567023 12.730065 0.503375 1.971787 0.994868 56.181568 154.624591 0.464355 0.442253 -1.101796 0.042695 0.017439 -0.017850 0.049453 -0.006823 0.001669 0.000976 -0.005847 0.001691 -0.008133 0.000991 0.007143 14.604221 14.057362 -0.033289 0.719303 14.809290 -0.483432 14.946013 0.057742 5 Co 3.857848 9.010708 10.591443 0.360071 61.490656 0.13738837E+04 0.40974861E+05 13.566122 12.729192 0.502840 1.971681 0.994863 56.175754 154.606040 0.464361 0.442265 -1.101787 -0.006224 -0.045612 -0.017758 0.049341 0.001006 -0.000027 -0.001796 0.014250 0.001762 -0.007868 0.000962 0.006906 14.603243 14.648907 -0.309144 -0.778052 14.215808 -0.381250 14.945013 -0.046739 6 Co -0.897972 3.884053 2.911489 0.360105 61.498075 0.13741140E+04 0.40982898E+05 13.566357 12.729588 0.503799 1.971953 0.994862 56.176001 154.602141 0.464397 0.442219 -1.101830 -0.036435 0.028270 -0.017886 0.049463 0.005449 -0.001643 0.000692 -0.008631 0.001019 -0.007524 0.000741 0.006783 14.603405 14.591960 0.342096 0.059013 14.272981 0.864464 14.945273 -0.062021 7 Co 3.812675 1.164360 4.768234 0.359914 61.496135 0.13740588E+04 0.40981458E+05 13.566941 12.730012 0.503313 1.971775 0.994866 56.179866 154.620771 0.464345 0.442266 -1.101784 0.042673 -0.017432 0.017845 0.049430 0.006705 -0.001597 0.000917 -0.005655 0.001527 -0.007932 0.000907 0.007025 14.604110 14.057283 0.033261 -0.719273 14.809133 -0.483379 14.945916 -0.048199 8 Co 10.630398 2.719693 12.447957 0.360124 61.490433 0.13738747E+04 0.40974421E+05 13.565946 12.729035 0.502863 1.971697 0.994863 56.174897 154.602063 0.464371 0.442257 -1.101794 -0.006225 0.045614 0.017757 0.049342 -0.001003 0.000031 -0.001792 0.014237 0.001768 -0.007861 0.000963 0.006898 14.603046 14.648757 0.309111 0.778012 14.215598 -0.381254 14.944783 -0.047238 9 Co 5.874578 7.846348 20.127911 0.360062 61.500146 0.13741697E+04 0.40984914E+05 13.566509 12.729716 0.503826 1.971949 0.994864 56.178034 154.607653 0.464402 0.442210 -1.101838 -0.036451 -0.028281 0.017891 0.049483 -0.005587 0.001713 0.000728 -0.008731 0.001184 -0.007714 0.000820 0.006894 14.603576 14.592137 -0.342102 -0.058977 14.273194 0.864458 14.945396 0.075106 10 Co -5.394539 9.343616 19.199423 0.071376 70.006369 0.14692768E+04 0.45298976E+05 15.705012 13.778017 0.599851 1.908542 0.996554 67.439821 199.107941 0.410034 0.484508 -1.059410 -0.004259 0.007367 -0.000029 0.008510 0.012355 -0.009357 -0.005558 0.014296 0.012272 -0.016320 -0.003457 0.019777 17.884036 24.152424 7.252511 -4.058893 15.778744 -2.343619 13.720941 0.305360 11 Co 10.789079 0.000000 11.519700 0.071362 69.987345 0.14687816E+04 0.45281078E+05 15.704171 13.777235 0.600192 1.908632 0.996565 67.434486 199.103431 0.409967 0.484616 -1.059323 0.008514 -0.000000 0.000001 0.008514 -0.000003 0.000002 0.011102 -0.029692 0.012195 -0.016878 -0.003494 0.020372 17.883086 11.590617 -0.000027 -0.000002 28.337956 4.686220 13.720686 -0.244183 12 Co 1.378011 2.386785 3.839977 0.071227 69.999164 0.14691058E+04 0.45293306E+05 15.705471 13.778410 0.599937 1.908535 0.996555 67.438021 199.115005 0.409967 0.484592 -1.059343 -0.004269 -0.007382 0.000034 0.008528 -0.012794 0.009656 -0.005743 0.014820 0.011424 -0.016690 -0.003770 0.020460 17.884575 24.153192 -7.252765 4.059058 15.779170 -2.343697 13.721362 -0.250468 13 H -1.183164 11.025404 19.885306 0.314489 0.633273 0.44307217E+01 0.38411392E+02 1.344000 1.334349 -1.276306 2.386331 0.997978 2.786539 7.912346 0.468840 1.506939 -0.664825 0.013363 -0.020086 0.013520 0.027655 -0.012627 -0.015840 -0.006063 0.000172 -0.004515 -0.023461 0.005732 0.017729 1.345906 1.283595 -0.172345 0.132320 1.411717 -0.049880 1.342406 0.000017 14 H 5.560264 0.417602 18.917651 0.317807 0.579944 0.38536215E+01 0.31881869E+02 1.230997 1.218363 -0.952840 2.569538 0.999810 2.377545 6.343956 0.512526 1.444493 -0.679926 0.018875 0.023566 -0.017915 0.035109 -0.002589 -0.011798 -0.009160 -0.003308 -0.004319 -0.016784 0.003614 0.013170 1.235198 1.167405 0.118574 -0.118223 1.212216 -0.130711 1.325972 -0.000010 15 H 3.691040 1.039314 17.263422 0.318314 0.635851 0.44996635E+01 0.39287083E+02 1.365635 1.359416 -1.306521 2.376994 0.997555 2.819815 8.120848 0.455492 1.540124 -0.659075 -0.007638 0.021160 0.014042 0.026519 0.003746 0.006221 0.017244 0.017321 -0.007274 -0.022412 0.003941 0.018471 1.365522 1.203744 -0.097926 0.036216 1.504572 0.112663 1.388250 -0.000057 16 H 4.741462 0.273318 16.551505 0.316640 0.564965 0.37091644E+01 0.30299012E+02 1.193093 1.181575 -0.928425 2.578887 0.999866 2.340274 6.141133 0.531222 1.411490 -0.686034 0.031152 0.000913 -0.017053 0.035526 0.000617 -0.005297 0.009691 0.021637 -0.004698 -0.016799 0.002962 0.013838 1.196232 1.421208 -0.032934 -0.089840 1.058174 -0.021451 1.109314 -0.000065 17 H -1.755445 9.175520 16.592976 0.319466 0.716613 0.52395248E+01 0.47151954E+02 1.441276 1.438190 -1.309364 2.378125 0.997822 2.778317 7.918784 0.459755 1.480376 -0.670842 -0.008703 -0.006989 -0.023823 0.026309 0.009488 0.002455 -0.012452 -0.007694 0.034483 -0.018975 -0.000257 0.019232 1.432009 1.314793 -0.029022 0.145490 1.350641 0.079541 1.630593 -0.000324 18 H -0.732113 9.957937 17.339452 0.318466 0.560479 0.36431569E+01 0.29401542E+02 1.152360 1.143943 -0.882650 2.600601 0.999947 2.249792 5.723743 0.563445 1.346983 -0.699415 0.030459 0.017155 0.001131 0.034976 0.012428 0.005658 -0.006171 0.005735 -0.003091 -0.016696 0.003396 0.013299 1.150617 1.251088 0.155858 -0.026630 1.189993 -0.015312 1.010769 -0.000009 19 H 2.545124 0.727285 21.502672 0.147456 0.978368 0.72683915E+01 0.69505563E+02 1.627780 1.576186 -0.717895 2.552196 0.999654 3.238370 8.880936 0.499709 1.281764 -0.710272 -0.016621 0.022920 0.019695 0.034489 -0.007477 -0.005327 0.001994 -0.000312 -0.003859 -0.007986 -0.002464 0.010450 1.650370 1.677923 -0.225384 -0.295832 1.586538 0.284162 1.686648 0.000071 20 H -3.561007 10.996078 21.408210 0.140545 0.936894 0.75119723E+01 0.74028656E+02 1.696265 1.693691 -1.329701 2.257316 0.992408 3.840701 11.483120 0.434025 1.432008 -0.675934 0.009237 -0.027349 0.017361 0.033685 0.000630 -0.000736 -0.005632 0.002227 -0.007165 -0.006923 0.001968 0.004955 1.688982 1.503081 0.004990 0.024986 1.881567 -0.201292 1.682298 -0.000019 21 H 4.159700 1.621141 20.037366 0.086962 1.315171 0.10964109E+02 0.11520540E+03 1.925063 1.888588 -0.804353 2.480631 0.997883 3.613928 10.102625 0.477831 1.219923 -0.725285 -0.013725 0.042971 -0.017020 0.048214 -0.007808 -0.009832 -0.004188 -0.015688 -0.014363 -0.017593 0.004130 0.013462 1.937809 1.631989 -0.063125 0.089073 2.340987 -0.302689 1.840450 -0.000018 22 H -5.675397 10.869390 15.457133 0.146880 0.942509 0.68908798E+01 0.65315264E+02 1.612849 1.553304 -0.729629 2.547851 0.999429 3.282404 9.094362 0.492149 1.313014 -0.702845 -0.017285 -0.007177 -0.027518 0.033279 0.003705 0.005669 0.005016 0.003442 0.006679 -0.005936 -0.004193 0.010129 1.645696 1.735416 0.164355 0.417873 1.427747 0.121779 1.773925 -0.000012 23 H -5.577872 11.695210 16.832586 0.141177 0.958727 0.77962505E+01 0.77510247E+02 1.719320 1.722831 -1.355912 2.244821 0.992187 3.865393 11.590056 0.431521 1.427680 -0.676766 -0.013774 0.023843 0.021191 0.034746 0.002089 -0.006251 0.002652 0.002183 -0.005717 -0.007945 0.001318 0.006627 1.706903 1.689438 -0.162540 -0.143301 1.664532 0.118722 1.766739 -0.000090 24 H -3.372730 11.143881 15.076983 0.090602 1.289146 0.10685562E+02 0.11119087E+03 1.881091 1.850336 -0.692632 2.534650 0.999234 3.503646 9.642240 0.489890 1.201532 -0.730453 0.018092 -0.029728 -0.035758 0.049897 0.000755 -0.002365 0.012261 0.016680 0.007748 -0.017369 0.006492 0.010877 1.883262 1.790033 -0.249067 -0.233677 1.883384 0.269519 1.976369 -0.000155 25 H -2.282349 6.829439 19.302409 0.153214 0.994577 0.74768744E+01 0.71520723E+02 1.613463 1.575380 -0.646839 2.594899 0.999903 3.089759 8.289324 0.514414 1.244749 -0.720354 0.010919 -0.029976 0.020759 0.038062 -0.002364 0.000248 -0.006354 -0.013961 0.007764 -0.008736 -0.002154 0.010890 1.617678 1.460210 -0.053470 0.011835 1.813190 -0.369390 1.579635 0.000027 26 H -3.047647 7.369038 17.993771 0.134046 1.227720 0.10464744E+02 0.11067720E+03 1.953094 1.937931 -1.317521 2.260254 0.992048 3.846736 11.448242 0.430326 1.345796 -0.694954 -0.017441 -0.008519 -0.025924 0.032386 0.005785 0.005242 0.002827 -0.000428 -0.012131 -0.007161 -0.002960 0.010122 1.946243 2.166100 0.156541 0.286396 1.730701 0.093933 1.941929 -0.000120 27 H -0.655583 8.553808 19.051280 0.083519 1.341549 0.11318961E+02 0.12045985E+03 1.977906 1.938355 -0.981219 2.396928 0.996113 3.787916 10.824575 0.462359 1.244776 -0.718193 0.023180 0.008909 0.039242 0.046439 0.012884 0.006585 -0.006747 -0.006991 0.017621 -0.019698 0.008451 0.011248 1.985471 2.013534 0.061199 0.331700 1.803841 0.254677 2.139039 -0.000607 28 H 3.367312 7.242350 12.205583 0.314562 0.632927 0.44275036E+01 0.38376048E+02 1.343466 1.333831 -1.275984 2.386534 0.997985 2.785535 7.908409 0.468954 1.506864 -0.664842 -0.024063 -0.001516 0.013518 0.027642 0.006380 0.002669 0.016747 0.021758 -0.004461 -0.023449 0.005733 0.017716 1.345368 1.528278 0.030662 -0.109286 1.165950 -0.089579 1.341876 -0.000041 29 H 4.354072 6.706270 11.237928 0.317877 0.579928 0.38536271E+01 0.31882699E+02 1.231096 1.218464 -0.952897 2.569555 0.999810 2.377593 6.344663 0.512429 1.444732 -0.679882 0.010956 -0.028112 -0.017878 0.035071 -0.000144 -0.002026 0.014802 0.006123 -0.004278 -0.016780 0.003599 0.013181 1.235297 1.098411 -0.078685 -0.054068 1.281407 0.167739 1.326074 -0.000013 30 H 5.827102 8.014210 9.583699 0.318296 0.635449 0.44960459E+01 0.39248251E+02 1.365186 1.358981 -1.304558 2.377830 0.997588 2.819101 8.118479 0.455501 1.540377 -0.659037 0.022166 -0.003997 0.014071 0.026558 0.005617 0.011814 -0.013998 -0.015129 -0.007240 -0.022388 0.003933 0.018455 1.365071 1.513611 -0.081248 0.079410 1.193803 -0.087652 1.387799 0.000025 31 H 4.638519 7.487515 8.871782 0.316656 0.564816 0.37078771E+01 0.30285546E+02 1.192835 1.181333 -0.928378 2.578940 0.999867 2.339891 6.139615 0.531307 1.411402 -0.686052 -0.014788 -0.027421 -0.016999 0.035490 0.009055 0.011039 -0.000260 -0.011897 -0.004696 -0.016798 0.002966 0.013832 1.195969 1.177190 0.173574 0.026320 1.301621 0.088478 1.109096 -0.000036 32 H 2.051405 8.662901 8.913253 0.319545 0.716604 0.52397221E+01 0.47156093E+02 1.441511 1.438422 -1.309844 2.377921 0.997818 2.778475 7.920486 0.459601 1.480798 -0.670767 -0.001707 0.011001 -0.023775 0.026252 -0.008087 -0.012002 0.004091 -0.012592 0.034507 -0.018982 -0.000245 0.019228 1.432243 1.367041 -0.001006 -0.003863 1.298816 -0.165803 1.630873 0.000315 33 H 2.217333 7.385460 9.659729 0.318486 0.560449 0.36428925E+01 0.29398850E+02 1.152316 1.143899 -0.882759 2.600557 0.999948 2.249704 5.723449 0.563458 1.346978 -0.699416 -0.000372 -0.034935 0.001120 0.034955 -0.003733 -0.008171 -0.001828 -0.024399 -0.003091 -0.016698 0.003394 0.013304 1.150573 1.070248 -0.051470 0.000056 1.370739 0.030710 1.010732 -0.000078 34 H 6.129835 9.162616 13.822949 0.147491 0.978512 0.72700312E+01 0.69527547E+02 1.628176 1.576554 -0.718383 2.552025 0.999653 3.238799 8.883510 0.499543 1.282072 -0.710205 0.028121 0.002932 0.019680 0.034448 0.003603 0.004389 0.003618 0.013106 -0.003948 -0.007980 -0.002476 0.010456 1.650777 1.805005 0.152328 0.394168 1.460233 0.114164 1.687095 -0.000088 35 H 4.530836 9.316284 13.728487 0.140620 0.936690 0.75095370E+01 0.73996651E+02 1.695849 1.693279 -1.328673 2.257794 0.992425 3.839623 11.478259 0.434142 1.431776 -0.675980 -0.028270 0.005676 0.017310 0.033631 0.000647 -0.004525 0.003448 -0.002206 -0.007175 -0.006934 0.001973 0.004961 1.688567 1.782209 -0.166328 -0.186751 1.601627 0.078977 1.681865 0.000030 36 H 6.096650 7.317424 12.357643 0.086949 1.315869 0.10972102E+02 0.11531582E+03 1.926156 1.889615 -0.805384 2.480252 0.997859 3.614939 10.108164 0.477550 1.220361 -0.725186 0.044057 -0.009573 -0.016998 0.048183 -0.002912 0.001259 0.010621 0.021402 -0.014396 -0.017614 0.004123 0.013491 1.938926 2.219761 -0.275702 -0.306968 1.755537 0.074268 1.841482 -0.000048 37 H 5.478316 11.210744 7.777410 0.146672 0.943242 0.68975772E+01 0.65393724E+02 1.613554 1.553952 -0.728793 2.548075 0.999427 3.283835 9.098959 0.492104 1.312834 -0.702879 0.002458 0.018611 -0.027526 0.033318 -0.000373 0.001515 -0.007417 -0.008155 0.006726 -0.005940 -0.004198 0.010139 1.646430 1.362856 0.051085 -0.103562 1.801676 -0.423069 1.774758 -0.000022 38 H 6.144735 10.713375 9.152862 0.141160 0.958999 0.77989838E+01 0.77543493E+02 1.719543 1.723044 -1.355665 2.244864 0.992189 3.865997 11.591967 0.431532 1.427532 -0.676790 0.027524 0.000050 0.021169 0.034723 -0.000096 0.005439 0.004066 -0.004691 -0.005636 -0.007939 0.001323 0.006615 1.707126 1.811763 0.092063 0.174531 1.542614 0.064759 1.767002 0.000102 39 H 4.564699 9.079330 7.397260 0.090472 1.290138 0.10696348E+02 0.11133451E+03 1.882342 1.851503 -0.694053 2.534080 0.999217 3.504928 9.648067 0.489629 1.201834 -0.730385 -0.034756 -0.000750 -0.035856 0.049942 0.006854 0.011804 -0.004057 -0.009637 0.007563 -0.017359 0.006498 0.010860 1.884530 2.077245 0.084208 0.350655 1.598597 0.067720 1.977747 0.000057 40 H 0.283093 10.292254 11.622686 0.153294 0.994336 0.74747220E+01 0.71496106E+02 1.613336 1.575264 -0.647068 2.594904 0.999903 3.089295 8.288269 0.514370 1.244924 -0.720318 -0.031387 0.005519 0.020761 0.038034 -0.004870 -0.005634 0.002964 0.011054 0.007741 -0.008728 -0.002168 0.010895 1.617548 1.771100 -0.126093 -0.325763 1.502048 0.174417 1.579497 -0.000132 41 H 1.133048 10.685222 10.314048 0.134107 1.227174 0.10458797E+02 0.11059924E+03 1.952586 1.937443 -1.317193 2.260439 0.992057 3.845869 11.445105 0.430356 1.345884 -0.694938 0.001319 0.019359 -0.025890 0.032354 -0.003071 -0.000185 -0.005941 -0.009822 -0.012067 -0.007145 -0.002963 0.010109 1.945735 1.703565 0.110206 -0.061832 2.192222 -0.294860 1.941416 0.000054 42 H 0.963057 8.021248 11.371557 0.083455 1.341482 0.11317953E+02 0.12044437E+03 1.977706 1.938159 -0.981087 2.396954 0.996122 3.787733 10.823231 0.462429 1.244635 -0.718226 -0.003897 -0.024545 0.039267 0.046471 -0.009477 -0.009131 -0.002344 -0.018783 0.017583 -0.019688 0.008452 0.011236 1.985268 1.803060 0.060190 0.054688 2.013906 -0.414557 2.138836 0.000711 43 H -2.184147 5.193049 4.525629 0.314591 0.633199 0.44301865E+01 0.38406424E+02 1.344009 1.334359 -1.277183 2.386001 0.997965 2.786497 7.912753 0.468781 1.507144 -0.664788 0.010703 0.021599 0.013498 0.027627 0.006240 0.013155 -0.010695 -0.021956 -0.004511 -0.023451 0.005716 0.017736 1.345915 1.230443 0.141647 -0.022968 1.464880 0.139528 1.342422 0.000055 44 H 10.403314 4.606528 3.557975 0.317894 0.579867 0.38530612E+01 0.31876662E+02 1.230983 1.218353 -0.952994 2.569494 0.999810 2.377410 6.343920 0.512469 1.444680 -0.679892 -0.029838 0.004571 -0.017886 0.035087 0.002705 0.013841 -0.005623 -0.002827 -0.004263 -0.016772 0.003587 0.013186 1.235183 1.303679 -0.039879 0.172296 1.075912 -0.037023 1.325959 0.000086 45 H 10.799508 2.676878 1.903746 0.318232 0.636243 0.45034630E+01 0.39329889E+02 1.366364 1.360121 -1.307471 2.376508 0.997535 2.821179 8.126672 0.455292 1.540422 -0.659020 -0.014531 -0.017214 0.014053 0.026551 -0.009395 -0.018074 -0.003226 -0.002179 -0.007276 -0.022445 0.003937 0.018509 1.366255 1.345273 0.179396 -0.115778 1.364486 -0.024995 1.389005 0.000052 46 H 10.937668 3.969568 1.191828 0.316573 0.565204 0.37112943E+01 0.30321426E+02 1.193532 1.181996 -0.928288 2.578884 0.999866 2.340982 6.143938 0.531060 1.411686 -0.685995 -0.016375 0.026584 -0.017052 0.035576 -0.009677 -0.005732 -0.009412 -0.009735 -0.004658 -0.016778 0.002959 0.013819 1.196677 1.120800 -0.140828 0.063545 1.359537 -0.067135 1.109694 0.000032 47 H -0.295960 5.622381 1.233299 0.319293 0.717167 0.52446097E+01 0.47207793E+02 1.441822 1.438722 -1.309624 2.377885 0.997816 2.779386 7.921927 0.459763 1.480034 -0.670900 0.010401 -0.004037 -0.023836 0.026318 -0.001422 0.009584 0.008350 0.020285 0.034529 -0.018988 -0.000275 0.019263 1.432552 1.317008 0.030060 -0.141722 1.349384 0.086277 1.631265 -0.000141 48 H -1.485220 6.117404 1.979776 0.318513 0.560365 0.36423903E+01 0.29395207E+02 1.152476 1.144052 -0.883035 2.600539 0.999948 2.249540 5.723977 0.563222 1.347524 -0.699312 -0.030065 0.017792 0.001121 0.034953 -0.008693 0.002510 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-0.669760 38.112061 0.61551176E+03 0.15287728E+05 8.925477 7.638630 0.490786 2.179822 0.997302 29.243767 77.837555 0.693703 0.355489 -1.143127 0.072860 0.009382 -0.038441 0.082912 -0.011612 -0.024021 -0.045358 0.023698 -0.107865 -0.071826 0.032767 0.039059 9.864016 15.312820 3.211721 -1.086811 7.819142 0.276780 6.460086 -0.000645 208 O 11.362984 1.187117 21.574325 -0.556285 30.290091 0.48904772E+03 0.11488803E+05 7.610560 6.804479 0.689892 2.249453 0.998751 28.027943 72.984451 0.734366 0.355034 -1.141419 -0.037954 -0.006739 0.015631 0.041596 -0.076150 -0.013820 -0.011387 -0.085591 0.149305 -0.114143 0.050977 0.063166 8.019315 5.983228 -0.759372 -1.269698 7.026303 2.680758 11.048413 -0.004654 209 O 0.768684 8.911586 2.802282 -0.523820 28.769759 0.44900696E+03 0.10312932E+05 7.323832 6.468847 0.801274 2.285535 0.999533 27.491743 70.509210 0.763036 0.349488 -1.147293 0.015775 -0.016222 -0.063563 0.067471 -0.039098 0.032749 0.040459 -0.026700 -0.093461 -0.079440 0.019441 0.059999 7.807101 5.215585 -0.525076 -0.126133 12.376021 1.736769 5.829698 -0.091700 210 O 1.145915 7.657606 0.989081 -0.553787 28.220426 0.46969405E+03 0.10904392E+05 7.165088 6.606018 0.789554 2.274171 0.999657 27.906334 71.831242 0.757223 0.348414 -1.148793 -0.005183 0.047304 0.048724 0.068108 -0.015275 -0.002556 0.012658 0.092847 0.115641 -0.069501 0.027912 0.041589 7.344373 6.024965 0.488991 -2.409350 6.155007 -0.955819 9.853149 -0.069503 211 O -0.419221 11.391392 1.359785 -0.657092 37.132616 0.59731562E+03 0.14733305E+05 8.773459 7.530445 0.454447 2.174751 0.997354 28.903054 76.807573 0.697495 0.356015 -1.142052 -0.073571 -0.041403 -0.004646 0.084549 0.001935 0.020190 -0.046045 0.014564 -0.110557 -0.068353 0.024223 0.044130 9.654710 14.355473 2.493993 -2.765897 6.845437 -0.679268 7.763219 -0.000970 212 O -1.888864 9.962630 0.480371 -0.574858 31.642074 0.53067147E+03 0.12724171E+05 7.847811 7.113209 0.575433 2.206678 0.998044 28.528793 75.058598 0.714440 0.357550 -1.139375 0.042758 0.035823 -0.005505 0.056052 -0.030654 0.074599 0.007238 -0.092652 0.028501 -0.107170 0.041058 0.066112 8.168327 6.289444 0.804918 1.533047 8.129484 2.776914 10.086052 -0.006325 213 O -3.779760 9.345610 7.399564 -0.669657 38.110699 0.61548309E+03 0.15286873E+05 8.925352 7.638504 0.490207 2.179637 0.997295 29.243344 77.836649 0.693700 0.355494 -1.143120 -0.028296 0.067865 0.038410 0.082955 -0.016119 0.027230 0.043489 0.008162 -0.107849 -0.071817 0.032710 0.039108 9.863906 6.910992 -1.638980 -0.783026 16.220832 0.802656 6.459893 -0.001342 214 O -4.653419 10.434192 9.144799 -0.555866 30.274784 0.48873008E+03 0.11479429E+05 7.607978 6.802227 0.690047 2.249630 0.998750 28.020169 72.957149 0.734498 0.355029 -1.141427 0.013115 -0.036223 -0.015742 0.041616 -0.001039 0.002916 0.017688 0.174228 0.149244 -0.113910 0.050971 0.062939 8.016570 7.420651 0.072041 -2.955258 5.584507 -0.240778 11.044552 -0.008657 215 O 7.333317 5.121493 4.877441 -0.523731 28.773309 0.44907610E+03 0.10314979E+05 7.324648 6.469527 0.801227 2.285480 0.999531 27.492462 70.514008 0.762959 0.349507 -1.147270 -0.022168 0.005409 0.063648 0.067614 -0.007920 -0.018768 -0.048503 0.081174 -0.093635 -0.079402 0.019282 0.060120 7.807999 11.042078 2.838427 -1.567312 6.551611 -0.759228 5.830308 0.113143 216 O 6.058723 4.821195 6.690642 -0.553910 28.220421 0.46969123E+03 0.10904311E+05 7.165054 6.605971 0.789894 2.274285 0.999655 27.906437 71.831463 0.757231 0.348411 -1.148795 0.043466 0.019025 -0.048819 0.068077 -0.047891 -0.012276 -0.004060 -0.019569 0.115618 -0.069503 0.027862 0.041641 7.344332 5.698991 0.300779 -0.376938 6.480749 2.564411 9.853257 0.084371 217 O -2.883075 5.671649 9.039509 -0.657176 37.138855 0.59743763E+03 0.14737157E+05 8.774679 7.531388 0.453858 2.174542 0.997360 28.905326 76.817347 0.697423 0.356032 -1.142032 0.072549 -0.042975 -0.004594 0.084447 -0.007198 0.029796 0.040445 -0.003976 -0.110491 -0.068282 0.024147 0.044135 9.656167 10.884392 -4.499833 1.971800 10.319663 -2.056171 7.764445 -0.000333 218 O -0.910908 5.113282 8.160095 -0.574719 31.637772 0.53057716E+03 0.12721336E+05 7.847074 7.112559 0.575245 2.206639 0.998042 28.526764 75.051422 0.714476 0.357548 -1.139377 -0.052422 0.019126 -0.005395 0.056063 0.055404 -0.043595 0.061003 -0.006817 0.028415 -0.107164 0.041043 0.066121 8.167548 8.365690 0.394171 -3.171063 6.051728 -0.060729 10.085225 -0.005263 219 O 0.568894 3.784227 15.079287 -0.669609 38.115227 0.61557973E+03 0.15290027E+05 8.926496 7.639467 0.489944 2.179563 0.997299 29.244482 77.844159 0.693600 0.355527 -1.143081 -0.044578 -0.058450 0.038318 0.082896 0.004447 -0.051231 0.001837 -0.031973 -0.107998 -0.071791 0.032759 0.039032 9.865196 12.475599 4.851464 -0.303430 10.659263 -1.079467 6.460726 -0.001465 220 O 0.062985 2.483326 16.824522 -0.555835 30.278457 0.48881259E+03 0.11481864E+05 7.608545 6.802797 0.690164 2.249642 0.998755 28.022276 72.964490 0.734467 0.355029 -1.141426 0.024805 0.029426 -0.015868 0.041629 -0.075017 -0.016782 -0.006291 -0.088824 0.149743 -0.114045 0.051104 0.062942 8.017113 6.106388 -0.831103 1.686266 6.899764 -2.439097 11.045186 -0.009412 221 O 5.443098 3.790093 12.557164 -0.523582 28.767337 0.44895893E+03 0.10311567E+05 7.323436 6.468513 0.801245 2.285526 0.999533 27.490360 70.505083 0.763053 0.349489 -1.147291 0.006380 -0.021916 0.063643 0.067613 -0.031237 0.051396 0.008008 -0.054326 -0.093831 -0.079449 0.019257 0.060192 7.806648 10.130498 -3.362854 1.440992 7.460011 -0.977560 5.829435 0.112896 222 O 6.340461 2.836411 14.370365 -0.553939 28.221820 0.46972184E+03 0.10905164E+05 7.165065 6.606003 0.789882 2.274260 0.999657 27.908226 71.835795 0.757263 0.348392 -1.148815 -0.038261 0.028076 -0.048791 0.068064 0.032444 0.009649 -0.008518 -0.073388 0.115778 -0.069619 0.027977 0.041642 7.344325 6.545879 0.188123 -2.032423 5.633978 -1.608578 9.853118 0.084201 223 O 3.302295 6.397761 16.719462 -0.657037 37.134959 0.59736319E+03 0.14734861E+05 8.774110 7.530986 0.454485 2.174763 0.997359 28.903424 76.811077 0.697432 0.356038 -1.142026 0.000932 0.084435 -0.004700 0.084571 0.005349 -0.049929 0.005574 -0.010667 -0.110558 -0.068325 0.024247 0.044078 9.655455 6.563574 2.005088 0.794755 14.638805 2.735304 7.763986 0.000523 224 O 2.799772 8.384891 15.840048 -0.574738 31.641525 0.53066274E+03 0.12723988E+05 7.848055 7.113450 0.575642 2.206774 0.998047 28.527265 75.056179 0.714378 0.357580 -1.139344 0.009612 -0.054981 -0.005549 0.056090 -0.024717 -0.031014 -0.068171 0.099385 0.028211 -0.107072 0.040993 0.066080 8.168565 6.972537 -1.199244 1.638326 7.446759 -2.716231 10.086399 0.007787 225 O 3.210866 10.330964 22.759241 -0.669715 38.110412 0.61548136E+03 0.15286783E+05 8.925240 7.638464 0.490757 2.179828 0.997301 29.243012 77.835054 0.693708 0.355491 -1.143125 0.072853 -0.009371 0.038426 0.082897 0.011619 0.024026 -0.045361 0.023704 -0.107862 -0.071833 0.032772 0.039061 9.863727 15.312316 -3.211612 1.086723 7.818976 0.276760 6.459888 0.001592 226 O 4.590434 10.543284 1.465075 -0.556149 30.284659 0.48893618E+03 0.11485491E+05 7.609541 6.803603 0.689994 2.249521 0.998750 28.025765 72.975823 0.734432 0.355023 -1.141431 -0.037950 0.006743 -0.015636 0.041595 0.076119 0.013822 -0.011380 -0.085549 0.149272 -0.114100 0.050969 0.063131 8.018216 5.982424 0.759257 1.269485 7.025370 2.680310 11.046855 0.009895 227 O 7.541234 2.818815 20.237118 -0.523834 28.771330 0.44903757E+03 0.10313826E+05 7.324168 6.469129 0.801238 2.285524 0.999532 27.492136 70.511227 0.763007 0.349494 -1.147286 0.015787 0.016221 0.063572 0.067482 0.039098 -0.032753 0.040466 -0.026703 -0.093527 -0.079454 0.019444 0.060010 7.807473 5.215808 0.525108 0.126149 12.376672 1.736839 5.829938 0.112893 228 O 7.918465 4.072795 22.050319 -0.553785 28.220147 0.46968786E+03 0.10904215E+05 7.165060 6.605988 0.789577 2.274180 0.999657 27.906096 71.830571 0.757222 0.348416 -1.148791 -0.005168 -0.047315 -0.048720 0.068111 0.015269 0.002558 0.012650 0.092831 0.115610 -0.069486 0.027907 0.041578 7.344345 6.024944 -0.488990 2.409348 6.154976 -0.955798 9.853115 0.085853 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.219495 The total net atomic charge of the unit cell is 0.000003 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= 77097 The rms potential error without charges in kcal/mol is= 9.72449 The rms potential error with partial charges in kcal/mol is= 1.28731 The RRMSE value at monopole order= 0.13238 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.28821 The RRMSE value at monopole order with cloud penetration is= 0.13247 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85405 The RRMSE value at dipole order= 0.08782 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.86104 The RRMSE value at dipole order with cloud penetration= 0.08854 ****************************************************** 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.