80 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.866000 0.000000 0.000000 }, { 0.000000 13.963000 0.000000 }, { 0.000000 0.000000 15.449000 }] Zn 5.892074 12.623809 13.939324 1.028325 Zn 8.906926 8.320691 6.214824 1.028325 Zn 3.973926 1.339191 1.509676 1.028325 Zn 0.959074 5.642309 9.234176 1.028325 P 3.758157 0.990116 13.821911 1.195532 P 1.174843 5.991384 6.097411 1.195530 P 6.107843 12.972884 1.627089 1.195530 P 8.691157 7.971616 9.351589 1.195531 H 1.214505 13.569243 14.185272 0.127363 H 8.616964 1.251085 11.464703 0.142822 H 2.514843 2.598514 11.864832 0.132919 H 3.718495 7.375257 6.460772 0.127363 H 6.182036 5.730415 3.740203 0.142822 H 2.418157 4.382986 4.140332 0.132919 H 8.651495 0.393757 1.263728 0.127363 H 1.249036 12.711915 3.984297 0.142822 H 7.351157 11.364486 3.584168 0.132919 H 6.147505 6.587743 8.988228 0.127363 H 3.683964 8.232585 11.708797 0.142822 H 7.447843 9.580014 11.308668 0.132919 C 2.093565 1.058395 13.102297 -0.132090 C 1.062568 0.219219 13.502426 -0.060211 C 9.668680 0.273675 12.903005 0.016572 C 9.447682 1.207799 11.880281 -0.101561 C 0.603799 2.070713 11.483242 0.024296 C 1.843955 2.003691 12.110471 -0.053614 C 8.580460 13.270435 13.310858 0.562558 C 0.414372 3.063482 10.357010 0.567142 C 2.839435 5.923105 5.377797 -0.132090 C 3.870432 6.762281 5.777926 -0.060211 C 5.130320 6.707825 5.178505 0.016572 C 5.351318 5.773701 4.155781 -0.101561 C 4.329201 4.910787 3.758742 0.024296 C 3.089045 4.977810 4.385971 -0.053614 C 6.218540 7.674065 5.586358 0.562557 C 4.518628 3.918018 2.632510 0.567141 C 7.772435 12.904605 2.346703 -0.132090 C 8.803432 13.743781 1.946574 -0.060211 C 0.197320 13.689325 2.545995 0.016573 C 0.418318 12.755201 3.568719 -0.101561 C 9.262201 11.892287 3.965758 0.024296 C 8.022045 11.959310 3.338529 -0.053614 C 1.285540 0.692565 2.138142 0.562558 C 9.451628 10.899518 5.091990 0.567142 C 7.026565 8.039895 10.071203 -0.132090 C 5.995568 7.200719 9.671074 -0.060211 C 4.735680 7.255175 10.270495 0.016572 C 4.514682 8.189300 11.293219 -0.101561 C 5.536799 9.052213 11.690258 0.024296 C 6.776955 8.985191 11.063029 -0.053615 C 3.647460 6.288935 9.862642 0.562558 C 5.347372 10.044982 12.816490 0.567141 O 4.119055 13.480718 14.018577 -0.651173 O 3.688897 1.796898 15.112675 -0.636699 O 4.678457 1.662295 12.808766 -0.461416 O 8.905052 12.122677 13.599755 -0.359812 O 7.402460 13.745177 13.319046 -0.499590 O 9.636122 2.746522 9.358850 -0.331693 O 0.947136 4.204539 10.566807 -0.509670 O 0.813945 7.463782 6.294077 -0.651172 O 1.244103 5.184602 7.388175 -0.636699 O 0.254543 5.319205 5.084266 -0.461414 O 5.893948 8.821823 5.875255 -0.359811 O 7.396540 7.199323 5.594546 -0.499590 O 5.162878 4.234978 1.634350 -0.331692 O 3.985864 2.776961 2.842307 -0.509670 O 5.746945 0.482282 1.430423 -0.651173 O 6.177103 12.166102 0.336325 -0.636700 O 5.187543 12.300705 2.640234 -0.461413 O 0.960948 1.840323 1.849245 -0.359812 O 2.463540 0.217823 2.129954 -0.499590 O 0.229878 11.216478 6.090150 -0.331694 O 8.918864 9.758461 4.882193 -0.509670 O 9.052055 6.499218 9.154923 -0.651173 O 8.621897 8.778398 8.060825 -0.636699 O 9.611457 8.643795 10.364734 -0.461415 O 3.972052 5.141177 9.573745 -0.359812 O 2.469460 6.763677 9.854454 -0.499590 O 4.703122 9.728022 13.814650 -0.331691 O 5.880136 11.186039 12.606693 -0.509669 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 Zn 5.892074 12.623809 13.939324 1.028325 84.527122 0.16327529E+04 0.50314668E+05 16.110933 13.510951 0.075140 1.917186 0.998229 43.415932 117.385183 0.474077 0.419259 -1.128323 -0.030434 -0.003990 0.001335 0.030723 -0.002589 0.003790 -0.047385 -0.011693 0.055277 -0.041096 -0.015348 0.056444 19.178952 20.605077 -1.546075 -0.546545 17.763462 5.216548 19.168315 0.052481 2 Zn 8.906926 8.320691 6.214824 1.028325 84.527111 0.16327527E+04 0.50314663E+05 16.110932 13.510950 0.075139 1.917186 0.998229 43.415929 117.385175 0.474077 0.419259 -1.128323 0.030434 0.003990 0.001335 0.030723 -0.002589 -0.003790 0.047385 -0.011693 0.055277 -0.041096 -0.015348 0.056444 19.178950 20.605075 -1.546074 0.546545 17.763460 -5.216546 19.168315 0.052481 3 Zn 3.973926 1.339191 1.509676 1.028325 84.527081 0.16327520E+04 0.50314632E+05 16.110927 13.510946 0.075141 1.917186 0.998229 43.415923 117.385139 0.474078 0.419259 -1.128323 0.030434 0.003990 -0.001335 0.030723 -0.002589 0.003790 -0.047385 -0.011692 0.055277 -0.041096 -0.015348 0.056444 19.178943 20.605066 -1.546073 -0.546544 17.763453 5.216545 19.168309 0.052481 4 Zn 0.959074 5.642309 9.234176 1.028325 84.527083 0.16327520E+04 0.50314635E+05 16.110928 13.510946 0.075140 1.917186 0.998229 43.415922 117.385140 0.474078 0.419259 -1.128323 -0.030434 -0.003990 -0.001335 0.030723 -0.002589 -0.003790 0.047385 -0.011692 0.055277 -0.041096 -0.015348 0.056444 19.178944 20.605068 -1.546073 0.546545 17.763455 -5.216545 19.168309 0.052481 5 P 3.758157 0.990116 13.821911 1.195532 79.441246 0.14333836E+04 0.44348540E+05 14.469027 11.612437 0.447279 1.923829 0.999665 49.413083 150.853848 0.561143 0.352789 -1.135777 0.065842 0.000199 0.063530 0.091495 0.026320 -0.024785 -0.007720 -0.147729 -0.056965 -0.078085 -0.011156 0.089242 17.016219 20.021229 -3.419002 3.122891 13.766432 0.052888 17.260996 -0.021463 6 P 1.174843 5.991384 6.097411 1.195530 79.441178 0.14333821E+04 0.44348482E+05 14.469020 11.612433 0.447277 1.923829 0.999665 49.413047 150.853716 0.561143 0.352790 -1.135777 -0.065841 -0.000199 0.063530 0.091494 0.026319 0.024785 0.007720 -0.147731 -0.056963 -0.078087 -0.011156 0.089242 17.016211 20.021220 -3.418999 -3.122890 13.766425 -0.052887 17.260989 -0.021464 7 P 6.107843 12.972884 1.627089 1.195530 79.441078 0.14333798E+04 0.44348393E+05 14.469007 11.612422 0.447277 1.923830 0.999665 49.413002 150.853529 0.561143 0.352789 -1.135777 -0.065841 -0.000199 -0.063530 0.091494 0.026319 -0.024786 -0.007719 -0.147733 -0.056962 -0.078088 -0.011155 0.089243 17.016195 20.021197 -3.418994 3.122884 13.766414 0.052888 17.260974 -0.021464 8 P 8.691157 7.971616 9.351589 1.195531 79.441100 0.14333803E+04 0.44348412E+05 14.469011 11.612425 0.447277 1.923829 0.999665 49.413014 150.853588 0.561143 0.352790 -1.135777 0.065841 0.000199 -0.063530 0.091494 0.026319 0.024785 0.007720 -0.147732 -0.056962 -0.078087 -0.011155 0.089243 17.016199 20.021204 -3.418995 -3.122884 13.766417 -0.052888 17.260978 -0.021464 9 H 1.214505 13.569243 14.185272 0.127363 1.145540 0.86169574E+01 0.86128591E+02 1.819176 1.727749 -1.000361 2.422526 0.997805 3.415414 9.628903 0.471709 1.299088 -0.706698 0.010503 -0.027724 0.029677 0.041948 -0.004065 0.003759 -0.012644 -0.002982 0.014245 -0.011131 -0.005239 0.016370 1.855547 1.696767 -0.051661 0.151952 1.811237 -0.457509 2.058638 -0.000018 10 H 8.616964 1.251085 11.464703 0.142822 1.106703 0.80952131E+01 0.78675407E+02 1.697444 1.613274 -0.963137 2.448831 0.998588 3.155241 8.422317 0.522729 1.205644 -0.729021 -0.040124 0.002359 -0.017931 0.044011 -0.000522 0.011678 -0.001018 0.011664 -0.025468 -0.014162 -0.001598 0.015760 1.722245 2.120976 0.045622 0.282555 1.456803 -0.126660 1.588956 -0.000186 11 H 2.514843 2.598514 11.864832 0.132919 1.076825 0.78044372E+01 0.75731972E+02 1.699826 1.606395 -1.120261 2.363960 0.997352 3.347244 9.152185 0.509066 1.239921 -0.718452 0.030271 0.029711 -0.010037 0.043587 0.013390 -0.004127 -0.000281 -0.002915 0.005089 -0.014831 0.001438 0.013393 1.739616 1.901945 0.359503 -0.080061 1.802371 -0.295916 1.514533 -0.000367 12 H 3.718495 7.375257 6.460772 0.127363 1.145541 0.86169629E+01 0.86128656E+02 1.819176 1.727749 -1.000362 2.422525 0.997805 3.415415 9.628905 0.471709 1.299087 -0.706698 -0.010503 0.027724 0.029677 0.041948 -0.004065 -0.003759 0.012644 -0.002982 0.014245 -0.011131 -0.005239 0.016370 1.855547 1.696767 -0.051661 -0.151952 1.811237 0.457509 2.058638 -0.000018 13 H 6.182036 5.730415 3.740203 0.142822 1.106703 0.80952118E+01 0.78675405E+02 1.697445 1.613275 -0.963137 2.448832 0.998588 3.155240 8.422319 0.522728 1.205645 -0.729020 0.040124 -0.002359 -0.017931 0.044011 -0.000522 -0.011678 0.001018 0.011664 -0.025468 -0.014162 -0.001598 0.015760 1.722246 2.120978 0.045622 -0.282555 1.456804 0.126660 1.588957 -0.000186 14 H 2.418157 4.382986 4.140332 0.132919 1.076825 0.78044363E+01 0.75731961E+02 1.699825 1.606395 -1.120261 2.363960 0.997352 3.347243 9.152182 0.509066 1.239921 -0.718451 -0.030271 -0.029711 -0.010037 0.043587 0.013390 0.004127 0.000281 -0.002915 0.005089 -0.014831 0.001438 0.013393 1.739616 1.901945 0.359503 0.080061 1.802372 0.295916 1.514533 -0.000367 15 H 8.651495 0.393757 1.263728 0.127363 1.145540 0.86169602E+01 0.86128618E+02 1.819176 1.727748 -1.000361 2.422526 0.997805 3.415415 9.628903 0.471709 1.299087 -0.706698 -0.010503 0.027724 -0.029677 0.041948 -0.004065 0.003759 -0.012644 -0.002982 0.014245 -0.011131 -0.005239 0.016370 1.855547 1.696766 -0.051661 0.151952 1.811237 -0.457509 2.058637 -0.000018 16 H 1.249036 12.711915 3.984297 0.142822 1.106703 0.80952159E+01 0.78675448E+02 1.697444 1.613274 -0.963137 2.448831 0.998588 3.155241 8.422320 0.522728 1.205645 -0.729021 0.040124 -0.002359 0.017931 0.044011 -0.000522 0.011678 -0.001018 0.011664 -0.025468 -0.014162 -0.001598 0.015760 1.722246 2.120978 0.045622 0.282555 1.456804 -0.126660 1.588957 -0.000186 17 H 7.351157 11.364486 3.584168 0.132919 1.076824 0.78044350E+01 0.75731942E+02 1.699825 1.606394 -1.120261 2.363960 0.997352 3.347242 9.152177 0.509066 1.239921 -0.718452 -0.030271 -0.029711 0.010037 0.043587 0.013390 -0.004127 -0.000281 -0.002915 0.005089 -0.014831 0.001438 0.013393 1.739616 1.901944 0.359503 -0.080061 1.802371 -0.295916 1.514532 -0.000367 18 H 6.147505 6.587743 8.988228 0.127363 1.145540 0.86169588E+01 0.86128608E+02 1.819176 1.727749 -1.000362 2.422526 0.997805 3.415414 9.628903 0.471709 1.299088 -0.706698 0.010503 -0.027724 -0.029677 0.041948 -0.004065 -0.003759 0.012644 -0.002982 0.014245 -0.011131 -0.005239 0.016370 1.855547 1.696767 -0.051661 -0.151952 1.811237 0.457509 2.058638 -0.000018 19 H 3.683964 8.232585 11.708797 0.142822 1.106702 0.80952092E+01 0.78675368E+02 1.697444 1.613274 -0.963136 2.448832 0.998588 3.155240 8.422317 0.522728 1.205645 -0.729020 -0.040124 0.002359 0.017931 0.044011 -0.000522 -0.011678 0.001018 0.011664 -0.025468 -0.014162 -0.001598 0.015760 1.722246 2.120977 0.045623 -0.282555 1.456804 0.126660 1.588956 -0.000186 20 H 7.447843 9.580014 11.308668 0.132919 1.076824 0.78044280E+01 0.75731859E+02 1.699824 1.606393 -1.120261 2.363960 0.997352 3.347242 9.152177 0.509066 1.239921 -0.718452 0.030271 0.029711 0.010037 0.043587 0.013390 0.004127 0.000281 -0.002915 0.005089 -0.014831 0.001438 0.013393 1.739615 1.901944 0.359503 0.080061 1.802370 0.295916 1.514532 -0.000367 21 C 2.093565 1.058395 13.102297 -0.132090 41.092324 0.51135333E+03 0.12395150E+05 10.250819 7.474526 -0.011607 1.986155 0.998319 28.766533 81.275533 0.616734 0.409711 -1.079266 -0.090885 0.006263 -0.037460 0.098501 -0.008938 -0.035725 0.032819 -0.113635 0.055333 -0.079193 0.004768 0.074424 12.703991 17.038114 0.563372 3.865564 9.981181 -4.389404 11.092679 0.020154 22 C 1.062568 0.219219 13.502426 -0.060211 31.624969 0.40531999E+03 0.94028195E+04 8.822081 6.817787 0.032737 2.000852 0.999518 28.514640 82.551850 0.613940 0.430051 -1.051254 0.012686 0.020369 -0.025609 0.035095 -0.040333 -0.019579 0.031388 -0.081226 0.077501 -0.070599 -0.002212 0.072811 10.183103 14.794528 2.510521 1.595501 7.749464 -2.378755 8.005316 0.077313 23 C 9.668680 0.273675 12.903005 0.016572 37.040907 0.41698475E+03 0.95922641E+04 9.557885 6.734641 0.088254 2.044410 0.999160 26.188980 71.768368 0.652778 0.407887 -1.081913 0.027245 0.025467 -0.022726 0.043673 -0.021631 0.001690 0.019226 -0.013619 -0.031171 -0.028643 -0.004452 0.033095 12.018058 16.033326 4.711382 -0.132041 10.908764 -4.196033 9.112083 0.056758 24 C 9.447682 1.207799 11.880281 -0.101561 32.620214 0.40936382E+03 0.94799520E+04 8.917641 6.797661 0.095477 2.015819 0.999548 28.529278 81.386729 0.624840 0.423293 -1.059909 0.011402 0.000447 0.016323 0.019916 -0.024801 0.002545 0.051165 -0.001354 -0.024110 -0.058867 0.003178 0.055689 10.438711 10.589518 3.091976 -0.538120 11.113062 -5.210838 9.613553 0.048200 25 C 0.603799 2.070713 11.483242 0.024296 37.382268 0.40683577E+03 0.92976163E+04 9.613677 6.645237 0.078868 2.044887 0.999181 25.939744 70.760381 0.658446 0.407036 -1.082910 0.007421 -0.024626 0.030364 0.039793 0.001952 -0.008056 0.027149 -0.010236 0.019497 -0.025837 -0.006133 0.031970 12.415704 11.021046 1.437393 1.367588 13.444187 -7.642138 12.781878 0.064438 26 C 1.843955 2.003691 12.110471 -0.053614 32.128059 0.39869024E+03 0.91990235E+04 8.918445 6.763685 0.007094 1.993453 0.999519 28.227626 81.155165 0.616932 0.430291 -1.052472 -0.019391 -0.010955 0.017925 0.028589 -0.000539 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-0.004642 -0.031125 -0.019234 -0.033063 0.024105 -0.044274 0.007583 0.036691 10.365584 12.441171 -5.633455 0.723408 12.203018 -0.186199 6.452562 0.166601 68 O 6.177103 12.166102 0.336325 -0.636700 36.258591 0.59394107E+03 0.14640784E+05 8.726113 7.548078 0.164725 2.088742 0.997256 28.752365 76.578378 0.690756 0.359717 -1.138211 -0.009147 -0.068375 -0.003825 0.069090 0.023980 -0.020232 -0.010758 -0.052247 0.011528 -0.042638 0.000580 0.042058 9.723739 6.435060 -0.059671 1.103847 7.011726 2.687237 15.724431 0.187819 69 O 5.187543 12.300705 2.640234 -0.461413 23.602121 0.38950630E+03 0.85948292E+04 6.372378 6.005073 0.725024 2.301250 0.999406 25.616359 63.447926 0.799521 0.347179 -1.154425 -0.030342 -0.030915 0.032085 0.053905 -0.012541 -0.052199 0.088726 -0.172116 -0.038287 -0.114721 -0.034354 0.149076 6.581727 7.631406 0.579019 -1.366642 5.563258 -1.329291 6.550517 0.473547 70 O 0.960948 1.840323 1.849245 -0.359812 20.582055 0.30638002E+03 0.63872002E+04 5.771607 5.289570 0.994360 2.406132 0.999719 24.269517 59.042939 0.857915 0.342461 -1.154677 0.008703 -0.012868 0.009187 0.018048 -0.014754 -0.005961 0.000634 -0.015963 0.004019 -0.018618 0.001650 0.016969 5.960412 5.082186 -0.197708 0.012480 8.385343 -0.605668 4.413707 0.295190 71 O 2.463540 0.217823 2.129954 -0.499590 32.509102 0.45755982E+03 0.10543180E+05 8.034769 6.542731 0.522439 2.236748 0.997734 26.325735 67.295341 0.757671 0.350834 -1.147919 -0.031442 -0.005932 0.024061 0.040034 -0.029770 -0.000907 0.015600 0.065819 0.010399 -0.049935 0.006196 0.043739 9.340667 16.309675 0.581214 -1.948007 6.105031 -0.429337 5.607295 0.102224 72 O 0.229878 11.216478 6.090150 -0.331694 19.791573 0.28246378E+03 0.57660208E+04 5.606462 5.051612 1.035585 2.428190 0.999694 23.775359 57.101263 0.885654 0.338788 -1.158626 -0.010001 -0.017945 -0.013034 0.024330 -0.004783 0.005689 0.004794 -0.022016 -0.001732 -0.014822 0.001505 0.013317 5.848229 5.003634 0.439117 1.916061 4.802209 -0.043937 7.738843 0.330153 73 O 8.918864 9.758461 4.882193 -0.509670 31.171387 0.41773005E+03 0.94048113E+04 7.804054 6.193104 0.591211 2.256883 0.998188 26.155601 65.999737 0.790132 0.344312 -1.153798 0.007715 0.031519 -0.015751 0.036070 0.017947 -0.003970 0.032852 -0.043126 -0.132576 -0.056735 -0.002173 0.058907 9.428660 5.906368 2.550212 -0.355280 15.179635 -4.084187 7.199977 0.087327 74 O 9.052055 6.499218 9.154923 -0.651173 37.844653 0.61611673E+03 0.15298321E+05 8.999171 7.671153 0.259386 2.118590 0.997673 28.807039 76.530086 0.688709 0.358170 -1.141592 -0.032298 -0.056805 -0.020536 0.068496 -0.004642 0.031125 0.019233 -0.033063 0.024105 -0.044274 0.007584 0.036690 10.365582 12.441169 -5.633454 -0.723407 12.203016 0.186199 6.452562 0.166601 75 O 8.621897 8.778398 8.060825 -0.636699 36.258591 0.59394107E+03 0.14640784E+05 8.726113 7.548078 0.164725 2.088742 0.997256 28.752364 76.578376 0.690756 0.359717 -1.138211 0.009147 0.068375 -0.003825 0.069091 0.023980 0.020232 0.010758 -0.052247 0.011528 -0.042638 0.000580 0.042058 9.723739 6.435060 -0.059671 -1.103847 7.011726 -2.687237 15.724431 0.187820 76 O 9.611457 8.643795 10.364734 -0.461415 23.602158 0.38950704E+03 0.85948492E+04 6.372381 6.005076 0.725026 2.301251 0.999406 25.616396 63.448019 0.799522 0.347179 -1.154426 0.030342 0.030915 0.032085 0.053906 -0.012542 0.052199 -0.088723 -0.172112 -0.038286 -0.114719 -0.034353 0.149072 6.581731 7.631410 0.579019 1.366643 5.563261 1.329292 6.550521 0.473545 77 O 3.972052 5.141177 9.573745 -0.359812 20.582044 0.30637981E+03 0.63871948E+04 5.771606 5.289569 0.994357 2.406131 0.999719 24.269504 59.042907 0.857915 0.342461 -1.154677 -0.008703 0.012868 0.009187 0.018048 -0.014753 0.005961 -0.000634 -0.015961 0.004017 -0.018617 0.001649 0.016968 5.960411 5.082185 -0.197708 -0.012480 8.385342 0.605668 4.413707 0.295190 78 O 2.469460 6.763677 9.854454 -0.499590 32.509111 0.45755993E+03 0.10543183E+05 8.034770 6.542732 0.522439 2.236748 0.997734 26.325736 67.295348 0.757671 0.350834 -1.147919 0.031442 0.005932 0.024061 0.040034 -0.029770 0.000907 -0.015600 0.065819 0.010399 -0.049935 0.006196 0.043739 9.340669 16.309680 0.581215 1.948007 6.105032 0.429337 5.607296 0.102223 79 O 4.703122 9.728022 13.814650 -0.331691 19.791532 0.28246303E+03 0.57660025E+04 5.606460 5.051611 1.035581 2.428189 0.999694 23.775295 57.101118 0.885653 0.338789 -1.158626 0.010002 0.017945 -0.013035 0.024330 -0.004782 -0.005689 -0.004790 -0.022026 -0.001740 -0.014824 0.001504 0.013320 5.848227 5.003632 0.439117 -1.916060 4.802208 0.043936 7.738841 0.330157 80 O 5.880136 11.186039 12.606693 -0.509669 31.171389 0.41773005E+03 0.94048117E+04 7.804057 6.193106 0.591211 2.256883 0.998188 26.155592 65.999724 0.790131 0.344312 -1.153798 -0.007715 -0.031519 -0.015751 0.036071 0.017948 0.003969 -0.032853 -0.043126 -0.132575 -0.056734 -0.002174 0.058908 9.428664 5.906370 2.550213 0.355280 15.179641 4.084190 7.199980 0.087329 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.993110 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= 185616 The rms potential error without charges in kcal/mol is= 3.20054 The rms potential error with partial charges in kcal/mol is= 0.47999 The RRMSE value at monopole order= 0.14997 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.47555 The RRMSE value at monopole order with cloud penetration is= 0.14858 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37242 The RRMSE value at dipole order= 0.11636 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36299 The RRMSE value at dipole order with cloud penetration= 0.11341 ****************************************************** 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.