72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.603000 0.000000 0.000000 }, { -2.867682 19.062910 0.000000 }, { 2.867682 9.531460 16.508962 }] Mn 1.834274 8.445156 4.615411 0.726023 Mn 4.701943 9.305943 6.887539 0.726064 Mn 7.569606 10.843271 5.006013 0.725936 Mn 6.768726 20.149214 11.893551 0.725917 Mn 3.901057 19.288427 9.621423 0.725924 Mn 1.033394 17.751099 11.502949 0.725821 H 2.571719 7.838669 1.568351 0.108786 H 4.134020 11.404386 0.483713 0.119063 H 5.439397 6.970356 8.936301 0.109877 H 7.001700 4.248171 6.390619 0.117327 H -0.295946 13.785345 6.004309 0.110253 H 1.266365 12.941813 9.634630 0.119240 H 6.031281 20.755701 14.940611 0.108786 H 4.468980 17.189984 16.025249 0.119048 H 3.163603 21.624014 7.572661 0.109876 H 1.601300 24.346199 10.118343 0.117312 H 8.898946 14.809025 10.504653 0.110252 H 7.336635 15.652557 6.874332 0.119226 C 4.177039 9.785946 2.534126 0.267903 C 3.506864 9.668708 1.284397 0.036576 C 2.694741 8.513496 0.944313 -0.119705 C 3.629024 10.646635 0.293860 -0.102594 C 7.044714 6.833102 6.767024 0.266611 C 6.374542 5.809424 7.493418 0.035787 C 5.562420 6.092509 8.663903 -0.122067 C 6.496705 4.462629 7.141777 -0.099635 C 1.309377 11.975322 7.207813 0.269259 C 0.639203 13.116238 7.731147 0.036909 C -0.172922 13.988365 6.900746 -0.122058 C 0.761367 13.485105 9.073326 -0.102956 C 4.425961 18.808424 13.974836 0.267880 C 5.096136 18.925662 15.224565 0.036599 C 5.908259 20.080874 15.564649 -0.119689 C 4.973976 17.947735 16.215102 -0.102590 C 1.558286 21.761268 9.741938 0.266588 C 2.228458 22.784946 9.015544 0.035810 C 3.040580 22.501861 7.845059 -0.122043 C 2.106295 24.131741 9.367185 -0.099626 C 7.293623 16.619048 9.301149 0.269236 C 7.963797 15.478132 8.777815 0.036931 C 8.775922 14.606005 9.608216 -0.122037 C 7.841633 15.109265 7.435636 -0.102949 N 3.757215 9.274107 3.694706 -0.252693 N 4.707847 9.625818 4.594444 -0.056809 N 5.630947 10.280629 3.948944 -0.034515 N 5.346186 10.415022 2.676103 -0.243326 N 6.624886 8.094114 6.629999 -0.252894 N 7.575516 8.697454 5.875540 -0.055274 N 8.498618 7.811029 5.631207 -0.036385 N 8.213861 6.641520 6.151239 -0.240905 N 0.889550 11.226150 6.184257 -0.253857 N 1.840182 10.271098 6.038978 -0.054154 N 2.763285 10.502712 6.928811 -0.037151 N 2.478526 11.537829 7.681620 -0.242758 N 4.845785 19.320263 12.814256 -0.252681 N 3.895153 18.968552 11.914518 -0.056786 N 2.972053 18.313741 12.560018 -0.034493 N 3.256814 18.179348 13.832859 -0.243351 N 1.978114 20.500256 9.878963 -0.252874 N 1.027484 19.896916 10.633422 -0.055255 N 0.104382 20.783341 10.877755 -0.036367 N 0.389139 21.952850 10.357723 -0.240930 N 7.713450 17.368220 10.324705 -0.253842 N 6.762818 18.323272 10.469984 -0.054138 N 5.839715 18.091658 9.580151 -0.037124 N 6.124474 17.056541 8.827342 -0.242783 Cl 0.371073 9.856860 3.154863 -0.448842 Cl 3.238746 7.335219 6.395242 -0.448479 Cl 6.106410 11.402291 6.958858 -0.448370 Cl 8.231927 18.737510 13.354099 -0.448885 Cl 5.364254 21.259151 10.113720 -0.448528 Cl 2.496590 17.192079 9.550104 -0.448420 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 Mn 1.834274 8.445156 4.615411 0.726023 225.715963 0.56705235E+04 0.23719674E+06 28.714775 23.597073 0.407755 1.834453 0.999408 64.678187 199.999175 0.397646 0.368234 -1.172161 0.016807 -0.133464 -0.091764 0.162836 -0.019109 0.058912 0.117573 -0.309489 0.098623 -0.195347 -0.019780 0.215127 36.654252 52.918730 3.774976 -9.175661 24.114412 -4.324332 32.929615 4.759259 2 Mn 4.701943 9.305943 6.887539 0.726064 225.656638 0.56684007E+04 0.23708506E+06 28.709322 23.592009 0.408435 1.834760 0.999427 64.670848 199.964947 0.397706 0.368214 -1.172181 0.016369 -0.012675 0.161531 0.162852 0.060616 -0.012692 -0.013009 -0.128027 0.640450 -0.195020 -0.019789 0.214809 36.648007 52.901288 -9.835983 1.320851 34.465858 -1.656387 22.576874 4.757699 3 Mn 7.569606 10.843271 5.006013 0.725936 225.758481 0.56725033E+04 0.23730249E+06 28.719856 23.602580 0.408414 1.834691 0.999442 64.682578 200.028568 0.397560 0.368278 -1.172116 0.017381 0.145733 -0.070869 0.162980 -0.041434 -0.046778 -0.104449 -0.332053 0.030475 -0.195718 -0.019305 0.215024 36.658277 52.919933 6.059525 7.850746 26.989873 5.978961 30.065025 4.754171 4 Mn 6.768726 20.149214 11.893551 0.725917 225.736518 0.56711423E+04 0.23722985E+06 28.716812 23.598611 0.407669 1.834417 0.999408 64.680566 200.011663 0.397625 0.368242 -1.172151 -0.016809 0.133452 0.091751 0.162819 -0.019108 0.058910 0.117555 -0.309447 0.098616 -0.195325 -0.019772 0.215096 36.657112 52.923555 3.775078 -9.175983 24.115939 -4.324782 32.931841 4.759114 5 Mn 3.901057 19.288427 9.621423 0.725924 225.681386 0.56691568E+04 0.23712556E+06 28.711829 23.593934 0.408308 1.834710 0.999427 64.673587 199.979831 0.397679 0.368225 -1.172167 -0.016370 0.012669 -0.161509 0.162830 0.060614 -0.012691 -0.013005 -0.128020 0.640316 -0.194994 -0.019770 0.214764 36.651456 52.907006 -9.836362 1.320968 34.468835 -1.656484 22.578526 4.757690 6 Mn 1.033394 17.751099 11.502949 0.725821 225.778745 0.56731180E+04 0.23733545E+06 28.721919 23.604151 0.408313 1.834651 0.999442 64.684798 200.040733 0.397538 0.368287 -1.172105 -0.017383 -0.145714 0.070866 0.162963 -0.041431 -0.046777 -0.104432 -0.332006 0.030485 -0.195696 -0.019294 0.214990 36.661149 52.924780 6.059753 7.850965 26.991535 5.979473 30.067134 4.754260 7 H 2.571719 7.838669 1.568351 0.108786 1.194177 0.87269718E+01 0.86355847E+02 1.772777 1.662431 -0.915443 2.441330 0.998415 3.344352 8.984723 0.521222 1.187558 -0.732356 -0.008554 -0.032169 0.022163 0.039991 0.010506 0.006695 -0.006849 -0.017306 -0.000267 -0.018124 0.003527 0.014597 1.845458 1.483789 0.094887 -0.027258 1.791668 -0.432120 2.260916 0.002887 8 H 4.134020 11.404386 0.483713 0.119063 1.218297 0.91626749E+01 0.91616422E+02 1.793459 1.703462 -0.891971 2.459786 0.998841 3.291481 8.837731 0.515800 1.187610 -0.733642 0.021159 0.033093 0.003899 0.039472 0.011104 -0.000339 -0.005191 -0.026356 0.004483 -0.018093 0.000092 0.018001 1.817665 1.736790 0.384561 0.216225 1.934960 0.145756 1.781245 -0.000085 9 H 5.439397 6.970356 8.936301 0.109877 1.191343 0.87039030E+01 0.86090053E+02 1.771942 1.661813 -0.874883 2.460841 0.998741 3.339645 8.976747 0.520458 1.189820 -0.731842 -0.008033 0.034709 0.016313 0.039184 0.000425 -0.012574 0.007231 -0.016617 0.002023 -0.018198 0.003480 0.014717 1.844517 1.483320 -0.070896 -0.068521 2.515976 0.012690 1.534257 0.002886 10 H 7.001700 4.248171 6.390619 0.117327 1.220654 0.91847671E+01 0.91903740E+02 1.797287 1.706787 -0.898826 2.457137 0.998817 3.293907 8.850938 0.514658 1.189384 -0.733280 0.021649 -0.013026 -0.031349 0.040263 -0.005870 -0.009084 0.007304 -0.022203 0.014981 -0.017610 -0.000121 0.017732 1.821651 1.740482 -0.005035 -0.442864 1.696876 -0.006368 2.027597 -0.000085 11 H -0.295946 13.785345 6.004309 0.110253 1.188219 0.86753537E+01 0.85736624E+02 1.768937 1.659174 -0.874498 2.461739 0.998756 3.334684 8.959496 0.520833 1.189948 -0.731828 -0.007692 -0.003018 -0.038253 0.039135 -0.011170 0.006191 -0.000454 -0.004587 0.036833 -0.018226 0.003414 0.014812 1.841266 1.481074 -0.023826 0.095393 1.765584 0.417559 2.277141 0.002881 12 H 1.266365 12.941813 9.634630 0.119240 1.216424 0.91475075E+01 0.91457173E+02 1.795008 1.704821 -0.900525 2.457019 0.998770 3.286510 8.833568 0.514168 1.191478 -0.732803 0.021207 -0.019609 0.026975 0.039521 -0.005052 0.009705 -0.002064 -0.013432 0.041759 -0.017772 0.000081 0.017691 1.819296 1.738295 -0.380091 0.225205 1.947768 -0.139583 1.771825 -0.000087 13 H 6.031281 20.755701 14.940611 0.108786 1.194279 0.87279449E+01 0.86368844E+02 1.772977 1.662602 -0.915469 2.441327 0.998415 3.344446 8.985477 0.521153 1.187671 -0.732331 0.008555 0.032168 -0.022167 0.039992 0.010505 0.006695 -0.006848 -0.017301 -0.000262 -0.018122 0.003528 0.014594 1.845675 1.483936 0.094907 -0.027267 1.791876 -0.432204 2.261213 0.002884 14 H 4.468980 17.189984 16.025249 0.119048 1.218446 0.91641321E+01 0.91635485E+02 1.793694 1.703669 -0.892013 2.459768 0.998841 3.291621 8.838591 0.515731 1.187710 -0.733620 -0.021158 -0.033094 -0.003902 0.039472 0.011104 -0.000340 -0.005192 -0.026355 0.004488 -0.018093 0.000093 0.018000 1.817909 1.737015 0.384645 0.216273 1.935228 0.145787 1.781483 -0.000084 15 H 3.163603 21.624014 7.572661 0.109876 1.191454 0.87049624E+01 0.86104207E+02 1.772162 1.662001 -0.874901 2.460843 0.998741 3.339744 8.977564 0.520381 1.189945 -0.731814 0.008034 -0.034712 -0.016310 0.039185 0.000426 -0.012573 0.007228 -0.016615 0.002020 -0.018196 0.003482 0.014714 1.844757 1.483481 -0.070916 -0.068535 2.516360 0.012693 1.534430 0.002886 16 H 1.601300 24.346199 10.118343 0.117312 1.220801 0.91862018E+01 0.91922499E+02 1.797516 1.706989 -0.898868 2.457118 0.998817 3.294048 8.851785 0.514592 1.189479 -0.733259 -0.021648 0.013024 0.031350 0.040263 -0.005870 -0.009083 0.007303 -0.022206 0.014976 -0.017611 -0.000121 0.017731 1.821890 1.740702 -0.005036 -0.442959 1.697089 -0.006370 2.027878 -0.000087 17 H 8.898946 14.809025 10.504653 0.110252 1.188318 0.86763013E+01 0.85749277E+02 1.769134 1.659343 -0.874514 2.461742 0.998756 3.334773 8.960230 0.520764 1.190061 -0.731802 0.007693 0.003022 0.038254 0.039137 -0.011170 0.006190 -0.000453 -0.004587 0.036825 -0.018225 0.003416 0.014809 1.841481 1.481219 -0.023828 0.095415 1.765784 0.417639 2.277440 0.002881 18 H 7.336635 15.652557 6.874332 0.119226 1.216569 0.91489285E+01 0.91475778E+02 1.795239 1.705025 -0.900564 2.457002 0.998769 3.286645 8.834410 0.514100 1.191578 -0.732781 -0.021206 0.019612 -0.026974 0.039521 -0.005052 0.009705 -0.002062 -0.013433 0.041761 -0.017772 0.000081 0.017691 1.819536 1.738516 -0.380173 0.225253 1.948037 -0.139611 1.772056 -0.000086 19 C 4.177039 9.785946 2.534126 0.267903 38.461362 0.32715860E+03 0.72177136E+04 10.432416 6.283192 -0.208732 1.964379 0.999154 24.923220 71.131367 0.613523 0.452516 -1.034518 0.004969 -0.003609 0.022476 0.023299 -0.041314 0.002016 0.011169 -0.077301 -0.053057 -0.049028 -0.017453 0.066481 16.324257 13.041517 1.816422 8.967771 6.156039 0.469039 29.775216 0.008041 20 C 3.506864 9.668708 1.284397 0.036576 45.623508 0.43773901E+03 0.10270993E+05 11.275978 7.049242 -0.146618 1.964526 0.999036 27.042578 76.738524 0.613208 0.425697 -1.062257 -0.005029 0.001402 -0.015867 0.016704 0.008123 0.000744 0.000924 0.024315 0.027488 -0.019219 0.008539 0.010680 17.516202 11.510810 2.089024 9.400988 8.633429 -0.027800 32.404368 0.001368 21 C 2.694741 8.513496 0.944313 -0.119705 36.970920 0.44335242E+03 0.10494673E+05 9.780323 7.086444 0.070145 1.992278 0.999586 29.684771 86.174330 0.609182 0.424755 -1.056893 -0.015950 0.009000 -0.020684 0.027627 0.007775 -0.008174 -0.024974 -0.028257 -0.054726 -0.030663 -0.006917 0.037580 12.980028 8.887265 2.179292 5.252720 8.059265 0.558385 21.993555 0.003559 22 C 3.629024 10.646635 0.293860 -0.102594 36.609582 0.41302193E+03 0.96299926E+04 9.784328 6.875367 0.004910 1.984319 0.999311 29.114745 84.597007 0.612073 0.429190 -1.051420 -0.007898 -0.019848 -0.021485 0.030298 0.012721 -0.017612 0.004032 -0.018822 -0.073367 -0.034660 0.006177 0.028484 13.367368 8.196160 1.365019 5.211601 7.905526 -1.301940 24.000418 0.001174 23 C 7.044714 6.833102 6.767024 0.266611 38.468808 0.32720865E+03 0.72191546E+04 10.433827 6.284036 -0.210158 1.963939 0.999189 24.926208 71.143504 0.613424 0.452568 -1.034480 0.002635 0.020490 -0.007172 0.021868 0.022947 0.035006 0.022318 -0.021060 0.124490 -0.050573 -0.016358 0.066930 16.326466 13.045787 6.859709 -6.059335 23.464010 -10.463049 12.469600 0.008032 24 C 6.374542 5.809424 7.493418 0.035787 45.630018 0.43791540E+03 0.10274845E+05 11.270282 7.046234 -0.142965 1.965705 0.999092 27.051221 76.729715 0.613996 0.425163 -1.062728 -0.005868 -0.015007 0.007706 0.017861 -0.002945 -0.006531 -0.011566 0.004616 -0.024190 -0.017804 0.007691 0.010112 17.505501 11.504644 7.091433 -6.505936 26.468008 -10.270667 14.543849 0.001367 25 C 5.562420 6.092509 8.663903 -0.122067 37.041080 0.44437255E+03 0.10525020E+05 9.792859 7.094771 0.066961 1.991027 0.999543 29.717977 86.300261 0.608793 0.424777 -1.056864 -0.016006 -0.022542 0.001838 0.027708 -0.012010 -0.001378 0.031057 -0.018763 -0.026358 -0.031866 -0.006316 0.038182 12.998616 8.900020 3.466137 -4.521896 18.049920 -6.326282 12.045909 0.003557 26 C 6.496705 4.462629 7.141777 -0.099635 36.561099 0.41236426E+03 0.96111628E+04 9.776241 6.869909 0.013209 1.986815 0.999271 29.093804 84.530389 0.612293 0.429193 -1.051382 -0.006728 -0.010205 0.026558 0.029236 -0.021516 -0.003801 0.018832 0.019129 0.041343 -0.034630 0.004412 0.030218 13.354469 8.190177 3.825745 -3.786367 21.078677 -6.309340 10.794553 0.001179 27 C 1.309377 11.975322 7.207813 0.269259 38.403422 0.32658639E+03 0.72024732E+04 10.427048 6.280923 -0.208420 1.964768 0.999189 24.896020 71.058110 0.613116 0.452981 -1.034175 0.003832 -0.016896 -0.015229 0.023067 0.019112 -0.036516 -0.032816 -0.037051 0.065278 -0.048489 -0.017112 0.065602 16.314510 13.037137 -8.670482 -2.908456 24.260175 9.983993 11.646216 0.008035 28 C 0.639203 13.116238 7.731147 0.036909 45.555639 0.43715239E+03 0.10252819E+05 11.261440 7.041956 -0.146148 1.964997 0.999065 27.024804 76.647861 0.613918 0.425388 -1.062551 -0.005693 0.013173 0.009779 0.017366 -0.005146 0.005966 0.010271 0.005047 -0.031356 -0.018353 0.007381 0.010972 17.489280 11.495897 -9.171875 -2.885652 26.393477 10.286881 14.578467 0.001372 29 C -0.172922 13.988365 6.900746 -0.122058 37.050956 0.44459928E+03 0.10531202E+05 9.792512 7.095191 0.074995 1.993221 0.999570 29.724979 86.309704 0.608984 0.424610 -1.057021 -0.015991 0.013604 0.019151 0.028417 0.005118 0.011889 -0.005340 0.025391 0.102404 -0.031668 -0.006052 0.037720 12.996980 8.899860 -5.648474 -0.740580 19.023157 5.761144 11.067922 0.003561 30 C 0.761367 13.485105 9.073326 -0.102956 36.646479 0.41361981E+03 0.96471625E+04 9.787384 6.877768 0.007983 1.984833 0.999321 29.140176 84.677665 0.612326 0.428869 -1.051645 -0.007372 0.028806 -0.006022 0.030338 0.008696 0.019247 -0.022796 0.011871 0.022050 -0.034823 0.005923 0.028900 13.370156 8.199201 -5.197865 -1.422833 18.853223 7.619176 13.058045 0.001175 31 C 4.425961 18.808424 13.974836 0.267880 38.461582 0.32716221E+03 0.72178218E+04 10.432456 6.283236 -0.208714 1.964383 0.999154 24.923479 71.132528 0.613519 0.452517 -1.034516 -0.004963 0.003606 -0.022473 0.023295 -0.041314 0.002022 0.011169 -0.077292 -0.053049 -0.049029 -0.017448 0.066476 16.324261 13.041610 1.816441 8.967753 6.156053 0.469029 29.775121 0.008041 32 C 5.096136 18.925662 15.224565 0.036599 45.622932 0.43773359E+03 0.10270849E+05 11.275946 7.049250 -0.146664 1.964517 0.999036 27.042339 76.738139 0.613200 0.425703 -1.062252 0.005036 -0.001408 0.015859 0.016699 0.008118 0.000737 0.000924 0.024316 0.027457 -0.019211 0.008539 0.010672 17.516083 11.510796 2.089068 9.400886 8.633468 -0.027836 32.403986 0.001370 33 C 5.908259 20.080874 15.564649 -0.119689 36.970086 0.44334015E+03 0.10494328E+05 9.780186 7.086340 0.070088 1.992269 0.999585 29.684473 86.173709 0.609187 0.424755 -1.056892 0.015962 -0.009004 0.020676 0.027629 0.007771 -0.008170 -0.024970 -0.028247 -0.054713 -0.030657 -0.006913 0.037570 12.979803 8.887057 2.179238 5.252467 8.059221 0.558148 21.993132 0.003556 34 C 4.973976 17.947735 16.215102 -0.102590 36.608931 0.41301281E+03 0.96297458E+04 9.784214 6.875284 0.004906 1.984323 0.999310 29.114627 84.597062 0.612077 0.429189 -1.051418 0.007908 0.019841 0.021478 0.030290 0.012718 -0.017609 0.004035 -0.018813 -0.073349 -0.034653 0.006178 0.028475 13.367157 8.196131 1.365121 5.211551 7.905539 -1.301791 23.999802 0.001174 35 C 1.558286 21.761268 9.741938 0.266588 38.469013 0.32721211E+03 0.72192590E+04 10.433868 6.284081 -0.210131 1.963947 0.999189 24.926454 71.144638 0.613419 0.452570 -1.034477 -0.002630 -0.020485 0.007172 0.021863 0.022952 0.035002 0.022314 -0.021055 0.124476 -0.050572 -0.016352 0.066924 16.326471 13.045890 6.859691 -6.059348 23.463943 -10.462996 12.469580 0.008032 36 C 2.228458 22.784946 9.015544 0.035810 45.629468 0.43791027E+03 0.10274709E+05 11.270256 7.046245 -0.143009 1.965697 0.999092 27.050981 76.729327 0.613988 0.425169 -1.062722 0.005875 0.015002 -0.007695 0.017855 -0.002949 -0.006523 -0.011559 0.004628 -0.024191 -0.017797 0.007697 0.010099 17.505393 11.504645 7.091332 -6.505934 26.467769 -10.270474 14.543764 0.001369 37 C 3.040580 22.501861 7.845059 -0.122043 37.039849 0.44435475E+03 0.10524509E+05 9.792641 7.094612 0.066917 1.991024 0.999543 29.717504 86.298936 0.608801 0.424775 -1.056864 0.016020 0.022537 -0.001830 0.027711 -0.012004 -0.001376 0.031048 -0.018757 -0.026359 -0.031858 -0.006311 0.038169 12.998272 8.899732 3.465897 -4.521674 18.049641 -6.325911 12.045443 0.003557 38 C 2.106295 24.131741 9.367185 -0.099626 36.560395 0.41235425E+03 0.96108907E+04 9.776119 6.869819 0.013206 1.986820 0.999271 29.093653 84.530337 0.612296 0.429192 -1.051380 0.006739 0.010202 -0.026548 0.029229 -0.021511 -0.003800 0.018824 0.019131 0.041337 -0.034622 0.004413 0.030210 13.354249 8.190146 3.825653 -3.786431 21.078066 -6.309141 10.794536 0.001175 39 C 7.293623 16.619048 9.301149 0.269236 38.403649 0.32659002E+03 0.72025823E+04 10.427092 6.280968 -0.208401 1.964772 0.999189 24.896278 71.059280 0.613111 0.452983 -1.034173 -0.003826 0.016895 0.015224 0.023062 0.019106 -0.036518 -0.032812 -0.037047 0.065266 -0.048489 -0.017107 0.065596 16.314520 13.037232 -8.670478 -2.908434 24.260108 9.983959 11.646219 0.008037 40 C 7.963797 15.478132 8.777815 0.036931 45.555117 0.43714740E+03 0.10252688E+05 11.261420 7.041969 -0.146198 1.964986 0.999065 27.024576 76.647532 0.613910 0.425394 -1.062545 0.005701 -0.013162 -0.009781 0.017362 -0.005137 0.005965 0.010265 0.005061 -0.031350 -0.018346 0.007380 0.010966 17.489184 11.495898 -9.171822 -2.885570 26.393206 10.286734 14.578448 0.001373 41 C 8.775922 14.606005 9.608216 -0.122037 37.049941 0.44458456E+03 0.10530783E+05 9.792340 7.095065 0.074939 1.993213 0.999570 29.724592 86.308723 0.608990 0.424609 -1.057020 0.016004 -0.013594 -0.019151 0.028420 0.005117 0.011883 -0.005337 0.025389 0.102380 -0.031661 -0.006048 0.037709 12.996701 8.899619 -5.648201 -0.740493 19.022535 5.761066 11.067947 0.003561 42 C 7.841633 15.109265 7.435636 -0.102949 36.645807 0.41361019E+03 0.96469023E+04 9.787273 6.877685 0.007983 1.984839 0.999321 29.140031 84.677671 0.612329 0.428869 -1.051643 0.007383 -0.028796 0.006019 0.030330 0.008694 0.019243 -0.022791 0.011868 0.022028 -0.034816 0.005924 0.028891 13.369955 8.199176 -5.197878 -1.422725 18.852910 7.618841 13.057779 0.001175 43 N 3.757215 9.274107 3.694706 -0.252693 39.612310 0.51997776E+03 0.12566022E+05 9.740340 7.351424 0.181183 2.072348 0.998527 28.431753 78.339612 0.650285 0.389753 -1.100738 0.127272 0.075044 0.007233 0.147926 -0.040526 0.041979 0.028845 -0.002463 0.101992 -0.079833 0.021888 0.057944 12.743264 13.047950 2.174421 0.175890 6.198933 -1.384819 18.982909 0.026823 44 N 4.707847 9.625818 4.594444 -0.056809 31.632359 0.43383288E+03 0.10001941E+05 8.360727 6.704085 0.150756 2.087210 0.998806 26.059247 69.718467 0.683843 0.388497 -1.103621 -0.022891 0.028500 -0.195151 0.198545 -0.002522 0.008932 0.030839 0.020745 -0.224908 -0.084215 0.035705 0.048510 10.345235 11.277425 1.397355 1.990889 5.558036 -0.942342 14.200244 0.037361 45 N 5.630947 10.280629 3.948944 -0.034515 30.964991 0.38775640E+03 0.86801638E+04 8.178476 6.261672 0.308497 2.146483 0.999197 25.305778 66.411411 0.721580 0.379187 -1.111875 -0.147750 -0.071856 -0.100966 0.192841 -0.042228 -0.050081 -0.014884 -0.060401 -0.010054 -0.083439 0.027168 0.056271 10.552848 13.245425 2.161585 4.394619 5.522847 0.046330 12.890274 0.028108 46 N 5.346186 10.415022 2.676103 -0.243326 34.254566 0.46505882E+03 0.10908305E+05 8.758753 6.903889 0.483079 2.153344 0.999846 28.179178 76.009157 0.679432 0.384336 -1.106746 -0.104647 -0.111631 0.181548 0.237428 -0.091538 0.133115 0.090283 -0.004906 0.021221 -0.211335 0.077448 0.133887 10.816402 12.242268 2.086319 4.494732 5.666597 0.121914 14.540342 0.010894 47 N 6.624886 8.094114 6.629999 -0.252894 39.640568 0.52040011E+03 0.12579224E+05 9.746693 7.355909 0.183031 2.072742 0.998539 28.439568 78.379479 0.649865 0.389912 -1.100587 0.127267 -0.031491 -0.068383 0.147868 0.056332 0.014616 -0.037037 -0.015115 0.062565 -0.080012 0.021552 0.058460 12.752102 13.059708 -0.937821 -1.972002 16.995850 -4.846293 8.200748 0.026809 48 N 7.575516 8.697454 5.875540 -0.055274 31.549948 0.43253811E+03 0.99635286E+04 8.342501 6.691292 0.152880 2.088406 0.998799 26.023354 69.567141 0.685000 0.388174 -1.103974 -0.022268 -0.184482 0.072633 0.199512 0.010028 -0.002996 0.029124 0.124890 0.083921 -0.084827 0.035538 0.049289 10.319924 11.251043 1.020973 -2.199588 12.821286 -3.260156 6.887443 0.037329 49 N 8.498618 7.811029 5.631207 -0.036385 31.039248 0.38880377E+03 0.87095480E+04 8.191026 6.269773 0.313658 2.147488 0.999128 25.341234 66.528808 0.721168 0.379144 -1.111897 -0.146715 -0.051266 0.112732 0.191995 -0.022932 0.061678 0.022916 -0.044843 0.037240 -0.083411 0.025721 0.057690 10.571566 13.272457 2.733291 -4.079452 11.025066 -3.220263 7.417176 0.028175 50 N 8.213861 6.641520 6.151239 -0.240905 34.240932 0.46480339E+03 0.10901051E+05 8.757048 6.902472 0.487724 2.154646 0.999844 28.170248 75.986024 0.679416 0.384389 -1.106684 -0.106756 0.213243 0.006995 0.238576 0.159770 0.011475 -0.048019 0.069842 0.240479 -0.210497 0.077485 0.133012 10.814373 12.241215 2.849694 -4.054156 12.212386 -3.902444 7.989518 0.010904 51 N 0.889550 11.226150 6.184257 -0.253857 39.629352 0.52032273E+03 0.12575856E+05 9.741263 7.352716 0.180779 2.072107 0.998478 28.440114 78.355348 0.650410 0.389631 -1.100876 0.126677 -0.044252 0.061884 0.147766 -0.015791 -0.054637 0.006521 -0.063215 -0.085301 -0.078100 0.021505 0.056595 12.743351 13.051287 -1.238164 1.797319 14.585368 6.226016 10.593398 0.026792 52 N 1.840182 10.271098 6.038978 -0.054154 31.533981 0.43231676E+03 0.99568840E+04 8.338866 6.689003 0.157186 2.089736 0.998830 26.016038 69.535998 0.685224 0.388107 -1.104052 -0.021027 0.155296 0.123174 0.199326 -0.006476 -0.004418 -0.060273 0.071731 -0.074532 -0.084865 0.035958 0.048908 10.314407 11.245161 -2.412964 0.216358 11.187708 4.196485 8.510353 0.037341 53 N 2.763285 10.502712 6.928811 -0.037151 31.040546 0.38881557E+03 0.87102871E+04 8.193370 6.271438 0.313563 2.147489 0.999127 25.339714 66.536831 0.720768 0.379334 -1.111706 -0.147217 0.123435 -0.010904 0.192426 0.063820 -0.013628 -0.008780 -0.020628 0.104035 -0.082178 0.024380 0.057798 10.574726 13.275929 -4.900911 -0.327878 11.111442 3.174017 7.336807 0.028161 54 N 2.478526 11.537829 7.681620 -0.242758 34.261530 0.46513648E+03 0.10910908E+05 8.760969 6.905242 0.482059 2.152918 0.999846 28.177525 76.014852 0.679230 0.384422 -1.106651 -0.104465 -0.101682 -0.187243 0.237302 -0.071009 -0.145970 -0.042176 -0.087155 -0.234406 -0.212125 0.076763 0.135362 10.819714 12.246558 -4.938605 -0.441657 12.431599 3.782611 7.780986 0.010895 55 N 4.845785 19.320263 12.814256 -0.252681 39.611772 0.51997052E+03 0.12565807E+05 9.740266 7.351387 0.181205 2.072361 0.998527 28.431451 78.338724 0.650284 0.389755 -1.100737 -0.127266 -0.075045 -0.007237 0.147922 -0.040525 0.041976 0.028838 -0.002463 0.102003 -0.079828 0.021884 0.057943 12.743133 13.047876 2.174418 0.175825 6.198889 -1.384823 18.982634 0.026820 56 N 3.895153 18.968552 11.914518 -0.056786 31.631051 0.43381222E+03 0.10001339E+05 8.360484 6.703916 0.150767 2.087227 0.998805 26.058550 69.715991 0.683854 0.388496 -1.103623 0.022891 -0.028499 0.195142 0.198536 -0.002515 0.008934 0.030837 0.020753 -0.224902 -0.084212 0.035700 0.048512 10.344900 11.277085 1.397325 1.990768 5.557896 -0.942316 14.199717 0.037358 57 N 2.972053 18.313741 12.560018 -0.034493 30.964289 0.38774531E+03 0.86798639E+04 8.178398 6.261615 0.308486 2.146493 0.999197 25.305313 66.410253 0.721576 0.379190 -1.111870 0.147745 0.071852 0.100965 0.192835 -0.042224 -0.050081 -0.014886 -0.060393 -0.010030 -0.083437 0.027174 0.056263 10.552741 13.245289 2.161553 4.394553 5.522797 0.046318 12.890138 0.028106 58 N 3.256814 18.179348 13.832859 -0.243351 34.257312 0.46510126E+03 0.10909585E+05 8.759345 6.904304 0.483032 2.153321 0.999846 28.179990 76.013148 0.679394 0.384347 -1.106735 0.104645 0.111632 -0.181557 0.237435 -0.091538 0.133121 0.090288 -0.004889 0.021191 -0.211342 0.077448 0.133895 10.817210 12.243261 2.086487 4.495168 5.666928 0.121931 14.541441 0.010894 59 N 1.978114 20.500256 9.878963 -0.252874 39.639559 0.52038585E+03 0.12578796E+05 9.746544 7.355824 0.183050 2.072758 0.998539 28.439059 78.377864 0.649866 0.389914 -1.100586 -0.127261 0.031488 0.068386 0.147863 0.056329 0.014616 -0.037037 -0.015123 0.062542 -0.080007 0.021547 0.058460 12.751858 13.059525 -0.937860 -1.971953 16.995472 -4.846138 8.200578 0.026807 60 N 1.027484 19.896916 10.633422 -0.055255 31.548796 0.43252000E+03 0.99629998E+04 8.342287 6.691142 0.152895 2.088423 0.998799 26.022736 69.564937 0.685010 0.388173 -1.103976 0.022269 0.184474 -0.072630 0.199503 0.010026 -0.003002 0.029123 0.124891 0.083906 -0.084825 0.035533 0.049292 10.319627 11.250745 1.020884 -2.199507 12.820885 -3.260017 6.887250 0.037327 61 N 0.104382 20.783341 10.877755 -0.036367 31.038740 0.38879533E+03 0.87093239E+04 8.190983 6.269739 0.313642 2.147493 0.999128 25.340872 66.528025 0.721163 0.379148 -1.111893 0.146710 0.051267 -0.112729 0.191989 -0.022934 0.061676 0.022911 -0.044848 0.037226 -0.083409 0.025726 0.057683 10.571513 13.272395 2.733272 -4.079417 11.025015 -3.220240 7.417128 0.028171 62 N 0.389139 21.952850 10.357723 -0.240930 34.243835 0.46484812E+03 0.10902401E+05 8.757675 6.902911 0.487661 2.154618 0.999844 28.171108 75.990258 0.679376 0.384401 -1.106672 0.106755 -0.213251 -0.006992 0.238582 0.159776 0.011473 -0.048018 0.069868 0.240479 -0.210505 0.077486 0.133019 10.815230 12.242264 2.850009 -4.054542 12.213336 -3.902809 7.990091 0.010902 63 N 7.713450 17.368220 10.324705 -0.253842 39.628633 0.52031273E+03 0.12575557E+05 9.741159 7.352659 0.180796 2.072120 0.998478 28.439741 78.354200 0.650411 0.389633 -1.100874 -0.126672 0.044256 -0.061883 0.147763 -0.015790 -0.054634 0.006527 -0.063213 -0.085286 -0.078094 0.021501 0.056594 12.743176 13.051166 -1.238105 1.797338 14.585098 6.225893 10.593264 0.026790 64 N 6.762818 18.323272 10.469984 -0.054138 31.532963 0.43230070E+03 0.99564148E+04 8.338675 6.688869 0.157208 2.089754 0.998829 26.015483 69.534009 0.685233 0.388106 -1.104053 0.021027 -0.155289 -0.123169 0.199317 -0.006481 -0.004414 -0.060269 0.071736 -0.074537 -0.084863 0.035951 0.048913 10.314145 11.244898 -2.412865 0.216389 11.187385 4.196345 8.510151 0.037339 65 N 5.839715 18.091658 9.580151 -0.037124 31.039633 0.38880146E+03 0.87099027E+04 8.193256 6.271357 0.313550 2.147500 0.999126 25.339144 66.535337 0.720766 0.379338 -1.111702 0.147211 -0.123432 0.010901 0.192420 0.063818 -0.013624 -0.008772 -0.020629 0.104028 -0.082176 0.024386 0.057789 10.574566 13.275717 -4.900800 -0.327867 11.111262 3.173971 7.336718 0.028157 66 N 6.124474 17.056541 8.827342 -0.242783 34.264315 0.46517945E+03 0.10912206E+05 8.761577 6.905669 0.482011 2.152895 0.999846 28.178315 76.018835 0.679191 0.384434 -1.106639 0.104463 0.101689 0.187248 0.237308 -0.071015 -0.145973 -0.042181 -0.087136 -0.234434 -0.212132 0.076762 0.135370 10.820544 12.247578 -4.939078 -0.441732 12.432547 3.782946 7.781508 0.010895 67 Cl 0.371073 9.856860 3.154863 -0.448842 138.722971 0.39052841E+04 0.14880738E+06 18.301548 16.968643 1.015072 1.989359 0.998140 73.802066 217.777574 0.581382 0.276486 -1.259277 -0.019435 0.024760 -0.166718 0.169663 -0.065728 -0.005797 -0.003263 0.082457 0.143693 -0.101752 0.046424 0.055328 20.520799 24.348533 -2.006459 -4.348357 12.054622 0.042152 25.159243 0.122903 68 Cl 3.238746 7.335219 6.395242 -0.448479 138.688998 0.39041123E+04 0.14875221E+06 18.299476 16.966926 1.014714 1.989376 0.998127 73.788794 217.733789 0.581366 0.276513 -1.259241 -0.019926 -0.156526 0.061541 0.169366 0.027149 0.060398 -0.047847 -0.005015 -0.118547 -0.102143 0.045892 0.056251 20.518510 24.345953 -2.761720 3.910808 21.843417 -5.695582 15.366161 0.122941 69 Cl 6.106410 11.402291 6.958858 -0.448370 138.621688 0.39015997E+04 0.14863029E+06 18.291839 16.959908 1.018263 1.990302 0.998128 73.780228 217.678505 0.581575 0.276462 -1.259318 -0.019394 0.131725 0.104884 0.169494 0.038768 -0.054211 0.050838 0.000118 -0.105250 -0.102777 0.046180 0.056597 20.509943 24.334830 4.765852 0.437088 21.908573 5.650618 15.286426 0.122914 70 Cl 8.231927 18.737510 13.354099 -0.448885 138.733877 0.39056584E+04 0.14882542E+06 18.302649 16.969565 1.014994 1.989330 0.998140 73.803713 217.786219 0.581360 0.276489 -1.259271 0.019442 -0.024761 0.166662 0.169610 -0.065744 -0.005806 -0.003254 0.082487 0.143649 -0.101766 0.046407 0.055359 20.522150 24.350411 -2.006697 -4.348713 12.055247 0.042148 25.160793 0.122896 71 Cl 5.364254 21.259151 10.113720 -0.448528 138.701450 0.39045410E+04 0.14877288E+06 18.300733 16.967983 1.014623 1.989343 0.998127 73.790692 217.743737 0.581340 0.276517 -1.259234 0.019923 0.156472 -0.061522 0.169309 0.027147 0.060418 -0.047851 -0.004964 -0.118547 -0.102158 0.045873 0.056285 20.520046 24.348071 -2.761925 3.911238 21.844930 -5.696036 15.367138 0.122928 72 Cl 2.496590 17.192079 9.550104 -0.448420 138.634073 0.39020256E+04 0.14865081E+06 18.293085 16.960955 1.018181 1.990272 0.998128 73.782122 217.688377 0.581550 0.276466 -1.259312 0.019402 -0.131672 -0.104856 0.169437 0.038788 -0.054223 0.050831 0.000149 -0.105309 -0.102796 0.046164 0.056632 20.511466 24.336928 4.766344 0.437064 21.910074 5.651073 15.287397 0.122912 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 30.000475 The total net atomic charge of the unit cell is 0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 392980 The rms potential error without charges in kcal/mol is= 4.17528 The rms potential error with partial charges in kcal/mol is= 0.83026 The RRMSE value at monopole order= 0.19885 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82595 The RRMSE value at monopole order with cloud penetration is= 0.19782 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37283 The RRMSE value at dipole order= 0.08929 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36841 The RRMSE value at dipole order with cloud penetration= 0.08824 ****************************************************** 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.