74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.964000 0.000000 0.000000 }, { 2.665606 11.258750 0.000000 }, { 0.655323 5.038931 12.312681 }] Tb 9.521936 10.351071 12.250871 2.175651 Tb 3.762993 5.946610 0.061810 2.175651 H 0.743601 3.633843 5.456980 0.081815 H 1.360583 3.989154 3.271479 0.116018 H 4.593674 1.717550 3.943752 0.131484 H 5.670741 12.625776 8.118982 0.131956 H 8.887030 10.306216 8.687828 0.123684 H 9.336231 10.505227 6.439532 0.089178 H 2.546575 7.692609 4.177693 0.130666 H 8.916485 6.206490 3.355206 0.111500 H 8.247817 6.807866 5.476681 0.090128 H 12.541328 12.663838 6.855701 0.081815 H 11.924346 12.308527 9.041202 0.116018 H 8.691255 14.580131 8.368929 0.131484 H 7.614188 3.671905 4.193699 0.131957 H 4.397899 5.991465 3.624853 0.123684 H 3.948698 5.792454 5.873149 0.089178 H 10.738354 8.605072 8.134988 0.130666 H 4.368444 10.091191 8.957475 0.111500 H 5.037112 9.489815 6.836000 0.090127 C 3.533470 3.160520 1.956485 0.604548 C 1.519558 3.233124 5.138082 0.084237 C 1.888431 3.463703 3.828013 -0.173455 C 3.053341 2.898819 3.363824 0.032090 C 3.796950 2.104159 4.228175 -0.180693 C 6.006188 13.155998 5.502537 0.173396 C 6.781429 12.321681 6.454307 0.182759 C 6.427815 12.194895 7.795158 -0.170577 C 7.197046 11.432823 8.637346 0.000811 C 8.330196 10.807165 8.137451 -0.156645 C 8.602257 10.954957 6.792906 0.081976 C 6.861529 11.244580 10.097630 0.707612 C 11.284762 6.550121 2.164569 0.708054 C 11.180281 7.830043 5.655214 0.173023 C 1.667362 7.507770 4.416559 -0.174768 C 10.794064 6.912265 3.522658 0.008738 C 9.513184 6.627578 3.930208 -0.153983 C 9.124251 6.981769 5.219345 0.103336 C 9.751459 13.137161 10.356196 0.604548 C 11.765371 13.064557 7.174599 0.084237 C 11.396498 12.833978 8.484668 -0.173455 C 10.231588 13.398862 8.948857 0.032090 C 9.487979 14.193522 8.084506 -0.180693 C 7.278741 3.141683 6.810144 0.173396 C 6.503500 3.976000 5.858374 0.182759 C 6.857114 4.102786 4.517523 -0.170578 C 6.087883 4.864858 3.675335 0.000812 C 4.954733 5.490516 4.175230 -0.156645 C 4.682672 5.342724 5.519775 0.081976 C 6.423400 5.053101 2.215051 0.707612 C 2.000167 9.747560 10.148112 0.708054 C 2.104648 8.467638 6.657467 0.173023 C 11.617567 8.789911 7.896122 -0.174767 C 2.490865 9.385416 8.790023 0.008738 C 3.771745 9.670103 8.382473 -0.153983 C 4.160678 9.315912 7.093336 0.103336 N 2.227213 2.461896 5.971650 -0.304659 N 7.862438 11.713061 5.963031 -0.282450 N 9.922489 7.542427 6.088621 -0.280741 N 8.392110 2.577035 6.341031 -0.304659 N 5.422491 4.584620 6.349650 -0.282450 N 3.362440 8.755254 6.224060 -0.280741 O 2.943106 4.079153 1.312532 -0.736798 O 4.469486 2.471113 1.518154 -0.564441 O 5.711481 11.577903 10.471935 -0.705448 O 7.736143 10.712225 10.821615 -0.749477 O 2.548422 6.709837 1.933091 -0.666547 O 10.456209 6.119719 1.349470 -0.741975 O 10.341823 12.218528 11.000149 -0.736798 O 8.815443 13.826568 10.794527 -0.564441 O 7.573448 4.719778 1.840746 -0.705449 O 5.548786 5.585456 1.491066 -0.749477 O 10.736507 9.587844 10.379590 -0.666547 O 2.828720 10.177962 10.963211 -0.741975 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 Tb 9.521936 10.351071 12.250871 2.175651 89.493065 0.16495455E+04 0.47990744E+05 12.974242 10.581483 3.231487 2.785905 0.996708 68.709380 148.340967 0.827090 0.254542 -1.357395 0.013737 0.008416 -0.010816 0.019404 -0.048896 0.084576 0.048187 -0.181806 -0.249782 -0.168050 0.019620 0.148430 15.750399 15.850932 1.020265 0.424604 9.302947 -1.963860 22.097320 0.000008 2 Tb 3.762993 5.946610 0.061810 2.175651 89.493072 0.16495457E+04 0.47990750E+05 12.974243 10.581484 3.231487 2.785905 0.996708 68.709382 148.340975 0.827090 0.254542 -1.357395 -0.013737 -0.008416 0.010816 0.019404 -0.048896 0.084576 0.048187 -0.181806 -0.249782 -0.168050 0.019620 0.148430 15.750400 15.850933 1.020265 0.424605 9.302947 -1.963861 22.097321 0.000008 3 H 0.743601 3.633843 5.456980 0.081815 1.324137 0.94828667E+01 0.97176660E+02 1.983208 1.790522 -1.221805 2.281928 0.995100 3.838112 10.992040 0.471447 1.267801 -0.710310 -0.032240 0.019196 0.015637 0.040651 -0.016069 -0.003888 -0.001056 -0.005539 0.033295 -0.022257 0.009401 0.012855 2.097591 2.796639 -0.467960 -0.462723 1.823204 0.058228 1.672930 0.000001 4 H 1.360583 3.989154 3.271479 0.116018 1.105103 0.80701035E+01 0.80179985E+02 1.827004 1.707940 -1.203679 2.310487 0.994814 3.705728 10.775629 0.454801 1.355494 -0.692001 -0.018981 0.017762 -0.023547 0.035075 -0.008801 0.000093 -0.005780 0.013147 0.005468 -0.013630 0.002663 0.010967 1.894273 1.878874 -0.425465 0.304750 1.907056 -0.436530 1.896890 0.000001 5 H 4.593674 1.717550 3.943752 0.131484 1.344330 0.11014552E+02 0.11733087E+03 2.011562 1.941945 -1.632259 2.110709 0.991740 3.901919 11.441958 0.447840 1.283921 -0.707147 0.028882 -0.012896 -0.017078 0.035947 0.000982 -0.010993 0.010294 0.016029 -0.013396 -0.018051 0.001115 0.016936 2.013609 2.283044 -0.337458 -0.147217 1.862618 -0.064455 1.895167 0.000002 6 H 5.670741 12.625776 8.118982 0.131956 1.236989 0.96588369E+01 0.99660785E+02 1.922247 1.834436 -1.372184 2.234479 0.995172 3.682628 10.661321 0.454355 1.306506 -0.703400 -0.024573 0.017810 0.018943 0.035775 -0.000371 -0.012601 0.010999 0.006763 0.002769 -0.016454 -0.001203 0.017657 1.949668 2.322079 -0.309839 -0.167076 1.745762 -0.056534 1.781163 0.000003 7 H 8.887030 10.306216 8.687828 0.123684 1.076538 0.78730727E+01 0.78108911E+02 1.825327 1.709556 -1.289737 2.273953 0.994035 3.772031 11.131038 0.443503 1.392046 -0.684171 0.023839 -0.018822 0.020971 0.036910 -0.007600 -0.001793 -0.005918 0.003688 -0.011301 -0.010815 0.000684 0.010131 1.892812 2.048242 -0.427074 0.353435 1.750348 -0.278931 1.879846 0.000001 8 H 9.336231 10.505227 6.439532 0.089178 1.246775 0.89257518E+01 0.90190278E+02 1.928944 1.757030 -0.965790 2.414452 0.997231 3.654073 10.428152 0.467354 1.297014 -0.705518 0.034633 -0.019318 -0.019496 0.044190 -0.012460 -0.008377 -0.000477 0.015058 0.030827 -0.020404 0.003181 0.017223 2.035537 2.414616 -0.678184 -0.334791 2.044607 0.264237 1.647389 0.000001 9 H 2.546575 7.692609 4.177693 0.130666 1.269526 0.97525201E+01 0.10063854E+03 1.927544 1.818235 -1.522988 2.163623 0.992841 3.752829 10.783743 0.466922 1.271201 -0.709866 0.030466 0.003650 -0.015713 0.034473 -0.004804 -0.012665 -0.008554 0.007083 -0.009398 -0.018198 0.003791 0.014407 1.972284 2.440347 0.097471 -0.122128 1.678867 0.162941 1.797637 0.000002 10 H 8.916485 6.206490 3.355206 0.111500 1.140738 0.81987481E+01 0.81830574E+02 1.854438 1.709219 -1.469688 2.173282 0.992728 3.892400 11.366840 0.459260 1.336223 -0.694061 -0.022563 -0.016727 -0.017051 0.032858 0.002132 0.002621 0.002293 0.012920 -0.020125 -0.007949 -0.002716 0.010665 1.945008 2.190104 0.452338 0.438431 1.697092 0.337921 1.947827 0.000000 11 H 8.247817 6.807866 5.476681 0.090128 1.215456 0.85013011E+01 0.84247822E+02 1.848556 1.679134 -0.822132 2.485710 0.999114 3.467791 9.571214 0.496954 1.243702 -0.718153 -0.042192 -0.005498 0.016241 0.045543 0.002819 -0.007443 0.003621 0.025053 0.012703 -0.016018 0.000634 0.015383 1.943667 2.725317 0.362181 -0.283590 1.606009 0.004556 1.499675 0.000001 12 H 12.541328 12.663838 6.855701 0.081815 1.324137 0.94828668E+01 0.97176668E+02 1.983208 1.790523 -1.221805 2.281927 0.995100 3.838112 10.992043 0.471447 1.267801 -0.710310 0.032240 -0.019196 -0.015637 0.040651 -0.016069 -0.003888 -0.001057 -0.005539 0.033295 -0.022257 0.009401 0.012855 2.097592 2.796641 -0.467960 -0.462723 1.823204 0.058228 1.672930 0.000001 13 H 11.924346 12.308527 9.041202 0.116018 1.105103 0.80701040E+01 0.80179985E+02 1.827003 1.707940 -1.203679 2.310487 0.994814 3.705728 10.775626 0.454802 1.355493 -0.692001 0.018981 -0.017762 0.023547 0.035075 -0.008801 0.000093 -0.005780 0.013147 0.005468 -0.013630 0.002663 0.010967 1.894273 1.878873 -0.425465 0.304750 1.907055 -0.436530 1.896889 0.000001 14 H 8.691255 14.580131 8.368929 0.131484 1.344329 0.11014546E+02 0.11733079E+03 2.011562 1.941944 -1.632259 2.110709 0.991740 3.901918 11.441955 0.447840 1.283921 -0.707147 -0.028882 0.012896 0.017078 0.035947 0.000982 -0.010993 0.010294 0.016029 -0.013396 -0.018051 0.001115 0.016936 2.013609 2.283043 -0.337458 -0.147217 1.862617 -0.064455 1.895167 0.000002 15 H 7.614188 3.671905 4.193699 0.131957 1.236988 0.96588268E+01 0.99660661E+02 1.922247 1.834435 -1.372184 2.234480 0.995172 3.682626 10.661316 0.454355 1.306506 -0.703400 0.024573 -0.017810 -0.018943 0.035775 -0.000371 -0.012601 0.010999 0.006763 0.002769 -0.016454 -0.001203 0.017657 1.949667 2.322078 -0.309839 -0.167076 1.745762 -0.056534 1.781163 0.000003 16 H 4.397899 5.991465 3.624853 0.123684 1.076539 0.78730772E+01 0.78108965E+02 1.825327 1.709556 -1.289737 2.273953 0.994035 3.772032 11.131041 0.443503 1.392046 -0.684171 -0.023839 0.018822 -0.020971 0.036910 -0.007600 -0.001793 -0.005918 0.003688 -0.011301 -0.010815 0.000684 0.010131 1.892813 2.048242 -0.427074 0.353435 1.750349 -0.278931 1.879847 0.000001 17 H 3.948698 5.792454 5.873149 0.089178 1.246776 0.89257565E+01 0.90190334E+02 1.928944 1.757030 -0.965790 2.414452 0.997231 3.654074 10.428154 0.467355 1.297014 -0.705519 -0.034633 0.019318 0.019496 0.044190 -0.012460 -0.008377 -0.000477 0.015058 0.030827 -0.020404 0.003181 0.017223 2.035537 2.414616 -0.678184 -0.334791 2.044607 0.264237 1.647389 0.000001 18 H 10.738354 8.605072 8.134988 0.130666 1.269526 0.97525216E+01 0.10063856E+03 1.927544 1.818235 -1.522988 2.163623 0.992841 3.752829 10.783743 0.466922 1.271201 -0.709866 -0.030466 -0.003650 0.015713 0.034473 -0.004804 -0.012665 -0.008554 0.007083 -0.009398 -0.018198 0.003791 0.014407 1.972284 2.440347 0.097471 -0.122128 1.678867 0.162941 1.797637 0.000002 19 H 4.368444 10.091191 8.957475 0.111500 1.140738 0.81987425E+01 0.81830512E+02 1.854439 1.709219 -1.469688 2.173282 0.992728 3.892399 11.366840 0.459260 1.336224 -0.694060 0.022563 0.016727 0.017051 0.032858 0.002132 0.002621 0.002293 0.012920 -0.020125 -0.007949 -0.002716 0.010665 1.945008 2.190105 0.452338 0.438431 1.697092 0.337921 1.947827 0.000000 20 H 5.037112 9.489815 6.836000 0.090127 1.215456 0.85013050E+01 0.84247870E+02 1.848557 1.679134 -0.822133 2.485710 0.999114 3.467792 9.571217 0.496954 1.243703 -0.718153 0.042192 0.005498 -0.016241 0.045543 0.002819 -0.007443 0.003621 0.025053 0.012703 -0.016018 0.000634 0.015383 1.943668 2.725318 0.362182 -0.283590 1.606009 0.004556 1.499675 0.000001 21 C 3.533470 3.160520 1.956485 0.604548 22.599316 0.25942264E+03 0.54469869E+04 7.453515 5.791465 -0.368694 1.932707 0.998459 22.955867 65.716307 0.601669 0.484842 -1.008212 -0.021711 0.019482 -0.066293 0.072427 0.060688 0.068690 0.051439 0.018705 -0.164886 -0.095296 -0.033527 0.128823 8.484381 6.761055 -1.792118 -1.044541 7.331624 -2.428292 11.360464 0.000001 22 C 1.519558 3.233124 5.138082 0.084237 27.690702 0.34357524E+03 0.76646417E+04 8.098457 6.283026 -0.063426 1.987890 0.999126 26.775656 76.563209 0.637219 0.430871 -1.048448 0.031592 -0.032711 0.011937 0.047016 0.016894 0.000856 0.032910 -0.020276 -0.104183 -0.049547 0.001636 0.047911 9.141190 10.797346 -3.020905 -1.132818 7.440430 -2.265100 9.185795 0.000000 23 C 1.888431 3.463703 3.828013 -0.173455 31.498080 0.44754626E+03 0.10648708E+05 8.761993 7.133418 0.059307 1.989334 0.999400 30.153576 88.568179 0.603752 0.426372 -1.052935 0.009197 -0.009617 -0.006613 0.014860 0.010727 0.019541 -0.008003 -0.024581 -0.023009 -0.031321 0.011145 0.020176 9.600357 10.144057 -2.587740 -1.432232 7.487647 -2.463097 11.169366 0.000001 24 C 3.053341 2.898819 3.363824 0.032090 33.908035 0.41936864E+03 0.97257175E+04 9.175962 6.850874 -0.000638 2.013152 0.999276 26.664428 74.989563 0.629293 0.419689 -1.067062 -0.015353 -0.014961 0.038956 0.044464 0.002527 0.019227 0.011642 -0.033330 -0.069537 -0.036516 0.004394 0.032122 11.012774 9.497452 -2.280234 -0.950938 8.097512 -4.229236 15.443356 -0.000002 25 C 3.796950 2.104159 4.228175 -0.180693 34.756298 0.46663632E+03 0.11286572E+05 9.555675 7.406306 -0.414207 1.836196 0.998152 31.281921 94.461018 0.574469 0.440815 -1.037995 -0.013994 0.008719 -0.019533 0.025561 0.040596 0.006520 0.049805 -0.030622 -0.103162 -0.064239 -0.014756 0.078995 11.141312 9.006573 -2.447245 0.933416 9.348068 -5.459781 15.069295 0.000000 26 C 6.006188 13.155998 5.502537 0.173396 35.099645 0.37723566E+03 0.85923037E+04 9.669072 6.670997 -0.314759 1.921300 0.999181 26.074672 74.705245 0.607868 0.442385 -1.044250 -0.027146 0.019692 -0.002095 0.033602 0.021519 0.026516 0.013648 -0.023851 -0.058066 -0.038718 -0.006162 0.044880 12.352129 11.696660 -4.715435 2.541633 10.914761 -6.378072 14.444968 -0.000000 27 C 6.781429 12.321681 6.454307 0.182759 35.292562 0.38744779E+03 0.88826785E+04 9.762152 6.794565 -0.342186 1.916307 0.998957 26.056246 74.859109 0.597907 0.446829 -1.041803 0.030527 -0.008503 0.003181 0.031848 0.029799 0.014032 0.012069 -0.022958 -0.048063 -0.027344 -0.017857 0.045200 12.500791 11.331374 -4.915040 3.255875 11.137740 -6.415241 15.033258 -0.000001 28 C 6.427815 12.194895 7.795158 -0.170577 34.378479 0.45409707E+03 0.10878641E+05 9.416109 7.260830 -0.158670 1.924912 0.998649 30.471093 90.750370 0.587253 0.435367 -1.044109 0.026446 0.007476 0.019015 0.033419 0.036716 -0.004825 0.038793 -0.033193 -0.103976 -0.059540 -0.007564 0.067105 11.005552 9.859811 -2.403141 1.382907 8.364272 -4.727747 14.792573 0.000000 29 C 7.197046 11.432823 8.637346 0.000811 35.079492 0.42675542E+03 0.99328330E+04 9.363613 6.890942 0.128103 2.061704 0.999352 26.661038 74.930811 0.630671 0.417263 -1.069416 0.016161 0.025312 -0.044951 0.054060 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5.711481 11.577903 10.471935 -0.705448 41.908068 0.60817073E+03 0.15129996E+05 9.639780 7.671378 0.397524 2.138366 0.996878 30.144385 81.522865 0.678485 0.362871 -1.132018 0.062869 0.049018 -0.104649 0.131555 0.013929 0.011989 0.013570 -0.034474 -0.265572 -0.090725 0.022492 0.068233 11.137267 16.298711 0.281962 -4.460315 5.962134 -0.600739 11.150957 0.000004 66 O 7.736143 10.712225 10.821615 -0.749477 51.413243 0.78140559E+03 0.20776791E+05 11.212027 8.867664 -0.109674 1.945132 0.997159 32.544380 92.144118 0.610423 0.377375 -1.116663 -0.062747 0.020952 -0.107217 0.125982 0.013999 0.045996 0.024813 -0.093531 -0.232317 -0.101754 0.007907 0.093847 13.163043 15.388203 -1.945292 6.061043 7.522411 -3.386178 16.578515 0.000001 67 O 2.548422 6.709837 1.933091 -0.666547 37.629158 0.56803402E+03 0.13879714E+05 8.941491 7.405334 0.357012 2.139526 0.996698 29.252313 78.170263 0.692395 0.362031 -1.133703 -0.046059 -0.006701 0.103833 0.113788 -0.014725 0.029539 -0.016402 -0.012106 -0.242191 -0.089044 0.026178 0.062866 9.990063 14.420611 -0.952987 -2.493570 6.441912 0.789713 9.107667 0.000006 68 O 10.456209 6.119719 1.349470 -0.741975 57.268849 0.78204046E+03 0.20729735E+05 11.972984 8.809773 -0.047033 1.971687 0.997202 31.894526 89.203585 0.620883 0.372162 -1.124238 0.080666 0.056535 0.067616 0.119478 -0.001310 0.039856 -0.039698 -0.141535 -0.101514 -0.088272 -0.012336 0.100608 15.134001 15.418215 1.799749 8.788597 7.851699 2.851021 22.132090 -0.000001 69 O 10.341823 12.218528 11.000149 -0.736798 49.376239 0.77820254E+03 0.20608371E+05 10.852729 8.793074 -0.054419 1.972216 0.997001 32.115149 89.859380 0.620776 0.372580 -1.123610 0.050137 0.106355 -0.075912 0.139956 0.007465 0.071286 0.020295 -0.066259 -0.135691 -0.102069 0.031860 0.070209 12.710585 9.293153 -3.244472 3.000997 13.146680 -6.696904 15.691921 -0.000002 70 O 8.815443 13.826568 10.794527 -0.564441 28.532764 0.46767819E+03 0.10878660E+05 7.272773 6.630946 0.483663 2.176562 0.998649 28.178741 73.321013 0.746866 0.352562 -1.141952 0.018252 0.020048 -0.023357 0.035785 0.010806 0.037889 0.092259 0.055315 -0.367652 -0.168822 0.057626 0.111196 7.376582 7.816062 -1.976343 -1.898459 7.020765 1.220875 7.292920 -0.000007 71 O 7.573448 4.719778 1.840746 -0.705449 41.908087 0.60817104E+03 0.15130006E+05 9.639783 7.671381 0.397524 2.138366 0.996878 30.144389 81.522885 0.678485 0.362871 -1.132018 -0.062869 -0.049018 0.104649 0.131555 0.013929 0.011989 0.013570 -0.034474 -0.265572 -0.090725 0.022492 0.068233 11.137272 16.298718 0.281962 -4.460318 5.962136 -0.600740 11.150961 0.000004 72 O 5.548786 5.585456 1.491066 -0.749477 51.413240 0.78140553E+03 0.20776789E+05 11.212026 8.867664 -0.109674 1.945132 0.997159 32.544379 92.144114 0.610423 0.377375 -1.116663 0.062747 -0.020952 0.107217 0.125982 0.013999 0.045996 0.024813 -0.093531 -0.232317 -0.101754 0.007907 0.093847 13.163042 15.388203 -1.945292 6.061043 7.522410 -3.386178 16.578514 0.000001 73 O 10.736507 9.587844 10.379590 -0.666547 37.629159 0.56803403E+03 0.13879715E+05 8.941491 7.405334 0.357013 2.139527 0.996698 29.252311 78.170260 0.692395 0.362031 -1.133703 0.046059 0.006701 -0.103833 0.113788 -0.014725 0.029539 -0.016402 -0.012106 -0.242191 -0.089044 0.026178 0.062866 9.990064 14.420612 -0.952987 -2.493570 6.441913 0.789713 9.107667 0.000006 74 O 2.828720 10.177962 10.963211 -0.741975 57.268839 0.78204032E+03 0.20729730E+05 11.972982 8.809772 -0.047033 1.971687 0.997202 31.894524 89.203574 0.620884 0.372162 -1.124238 -0.080666 -0.056535 -0.067616 0.119478 -0.001310 0.039856 -0.039698 -0.141536 -0.101514 -0.088272 -0.012336 0.100608 15.133998 15.418212 1.799749 8.788595 7.851698 2.851021 22.132086 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000025 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= 102016 The rms potential error without charges in kcal/mol is= 9.73124 The rms potential error with partial charges in kcal/mol is= 1.52953 The RRMSE value at monopole order= 0.15718 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.52177 The RRMSE value at monopole order with cloud penetration is= 0.15638 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61505 The RRMSE value at dipole order= 0.06320 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60399 The RRMSE value at dipole order with cloud penetration= 0.06207 ****************************************************** 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.