50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.513900 0.000000 0.000000 }, { 1.641874 10.083706 0.000000 }, { 3.501681 4.310814 9.578440 }] Er 10.415403 4.254322 8.023668 2.021250 Er 3.242017 10.140155 1.554677 2.021247 H 10.015866 5.729480 2.121624 0.126540 H 4.469737 10.818288 7.762368 0.120425 H 6.338430 4.170019 5.913729 0.105351 H 5.588585 11.136659 4.931939 0.119667 H 8.829204 6.347685 3.976968 0.116746 H 6.240044 6.850602 7.025786 0.115474 H 3.641589 8.665040 7.456816 0.126540 H 9.187718 3.576232 1.816072 0.120427 H 7.319025 10.224501 3.664711 0.105353 H 8.068870 3.257861 4.646501 0.119666 H 4.828251 8.046835 5.601472 0.116746 H 7.417411 7.543918 2.552654 0.115474 C 1.852145 7.710981 0.409957 0.661775 C 1.319915 6.327892 0.186780 -0.024675 C 1.224781 5.449118 1.256691 -0.088135 C 4.410723 10.222951 8.500866 -0.112520 C 3.870372 3.320065 6.335180 0.600044 C 4.975628 2.703555 5.534423 -0.008276 C 6.205708 3.350588 5.453006 -0.106932 C 6.423228 11.584875 4.872552 -0.107307 C 8.590466 5.673559 6.500887 0.606296 C 7.676362 6.483545 5.625418 -0.009499 C 8.010291 6.694765 4.311256 -0.092506 C 6.483382 6.989482 6.117750 -0.094030 C 11.805310 6.683539 9.168483 0.661783 C 12.337540 8.066628 9.391660 -0.024672 C 3.918774 8.945402 8.321749 -0.088128 C 9.246732 4.171569 1.077575 -0.112509 C 9.787083 11.074455 3.243260 0.600044 C 8.681827 11.690965 4.044017 -0.008271 C 7.451747 11.043932 4.125434 -0.106931 C 7.234227 2.809645 4.705888 -0.107313 C 5.066989 8.720961 3.077553 0.606304 C 5.981093 7.910975 3.953022 -0.009497 C 5.647164 7.699755 5.267184 -0.092503 C 7.174073 7.405038 3.460690 -0.094026 O 4.954524 12.969616 9.262351 -0.769370 O 2.702868 7.883987 1.307457 -0.602664 O 4.385623 12.834596 6.354337 -0.635563 O 4.077547 4.382002 6.994177 -0.624891 O 9.636673 5.184627 6.003766 -0.615530 O 8.295542 5.455533 7.719265 -0.701673 O 8.702931 1.424904 0.316089 -0.769398 O 10.954587 6.510533 8.270983 -0.602667 O 9.271832 1.559924 3.224103 -0.635551 O 9.579908 10.012518 2.584263 -0.624896 O 4.020782 9.209893 3.574674 -0.615539 O 5.361913 8.938987 1.859175 -0.701680 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 Er 10.415403 4.254322 8.023668 2.021250 90.161640 0.19741818E+04 0.60358307E+05 13.469236 12.088716 2.235836 2.480002 0.999920 68.644233 154.286221 0.721692 0.277590 -1.322038 -0.002614 -0.023879 0.044440 0.050517 0.143276 -0.021886 -0.012307 0.027578 0.180152 -0.174099 0.050712 0.123387 14.992870 15.813470 -4.486456 2.978596 15.319657 -1.653663 13.845483 0.000025 2 Er 3.242017 10.140155 1.554677 2.021247 90.164030 0.19742567E+04 0.60361213E+05 13.469518 12.088998 2.235788 2.479981 0.999919 68.644753 154.288551 0.721678 0.277593 -1.322034 0.002625 0.023899 -0.044425 0.050514 0.143248 -0.021889 -0.012344 0.027610 0.180191 -0.174078 0.050700 0.123378 14.993134 15.813265 -4.486140 2.978651 15.320327 -1.653665 13.845810 0.000022 3 H 10.015866 5.729480 2.121624 0.126540 1.051955 0.75046599E+01 0.72118449E+02 1.682001 1.582133 -0.831395 2.494455 0.999207 3.278184 8.921927 0.509571 1.250796 -0.716835 0.014814 0.010132 0.038659 0.042622 0.003751 0.008137 -0.000750 -0.015381 0.035310 -0.016746 0.002579 0.014167 1.722014 1.421836 0.112300 0.129180 1.573515 0.280557 2.170690 -0.000001 4 H 4.469737 10.818288 7.762368 0.120425 1.065761 0.75721502E+01 0.73929317E+02 1.767059 1.638740 -1.237990 2.290697 0.995189 3.689982 10.582680 0.471711 1.329940 -0.696382 0.004424 0.019992 -0.034893 0.040457 0.012110 0.006963 -0.000792 -0.004484 0.036725 -0.019537 0.004580 0.014956 1.830230 1.363413 0.137020 -0.111856 2.033340 -0.526585 2.093936 -0.000003 5 H 6.338430 4.170019 5.913729 0.105351 1.124882 0.82764097E+01 0.83277792E+02 1.876979 1.746318 -1.473984 2.167988 0.991916 4.070583 12.161584 0.440537 1.381771 -0.684325 0.002550 0.032177 0.019121 0.037516 0.002966 -0.001080 0.012037 0.002531 -0.010573 -0.014157 0.003148 0.011009 1.938094 1.672681 0.225059 0.001932 2.476504 0.469919 1.665097 0.000001 6 H 5.588585 11.136659 4.931939 0.119667 1.023722 0.74419390E+01 0.72666342E+02 1.752373 1.651060 -1.227016 2.300948 0.994667 3.718792 10.822117 0.456655 1.373633 -0.687709 -0.037634 -0.018184 0.004338 0.042021 0.007836 -0.006511 0.004028 0.007324 -0.031383 -0.014962 0.000582 0.014380 1.795598 2.172909 0.383821 -0.095759 1.752768 0.063558 1.461117 -0.000001 7 H 8.829204 6.347685 3.976968 0.116746 1.025506 0.73451893E+01 0.70612289E+02 1.677122 1.581371 -1.015523 2.395193 0.997720 3.471481 9.628696 0.499037 1.276721 -0.709084 0.036021 -0.011856 -0.011030 0.039493 -0.006991 -0.007656 -0.001653 0.013600 -0.003332 -0.011561 -0.001778 0.013339 1.716105 1.989889 -0.316532 -0.287286 1.514247 0.085543 1.644179 -0.000000 8 H 6.240044 6.850602 7.025786 0.115474 1.166837 0.87323158E+01 0.88102855E+02 1.868578 1.757281 -1.083131 2.366201 0.996012 3.673641 10.612864 0.457785 1.326125 -0.698834 -0.010388 -0.008652 0.036673 0.039086 -0.003580 -0.004926 -0.004168 0.016146 0.026345 -0.014385 0.002475 0.011911 1.908515 1.674512 -0.044557 -0.293153 1.599273 -0.142128 2.451761 0.000001 9 H 3.641589 8.665040 7.456816 0.126540 1.051966 0.75047563E+01 0.72119630E+02 1.682014 1.582145 -0.831403 2.494450 0.999207 3.278201 8.921998 0.509568 1.250798 -0.716834 -0.014814 -0.010132 -0.038659 0.042622 0.003751 0.008137 -0.000750 -0.015381 0.035310 -0.016746 0.002579 0.014167 1.722028 1.421846 0.112301 0.129182 1.573527 0.280562 2.170711 -0.000001 10 H 9.187718 3.576232 1.816072 0.120427 1.065761 0.75721426E+01 0.73929157E+02 1.767052 1.638734 -1.238005 2.290692 0.995189 3.689969 10.582605 0.471715 1.329931 -0.696384 -0.004424 -0.019993 0.034893 0.040457 0.012110 0.006963 -0.000792 -0.004484 0.036723 -0.019536 0.004580 0.014956 1.830223 1.363408 0.137021 -0.111857 2.033332 -0.526583 2.093928 -0.000003 11 H 7.319025 10.224501 3.664711 0.105353 1.124868 0.82762745E+01 0.83276048E+02 1.876960 1.746302 -1.473970 2.167997 0.991916 4.070541 12.161410 0.440540 1.381768 -0.684326 -0.002551 -0.032177 -0.019122 0.037517 0.002965 -0.001079 0.012037 0.002531 -0.010572 -0.014157 0.003148 0.011009 1.938075 1.672664 0.225055 0.001932 2.476478 0.469913 1.665082 0.000001 12 H 8.068870 3.257861 4.646501 0.119666 1.023741 0.74421086E+01 0.72668370E+02 1.752388 1.651073 -1.227047 2.300931 0.994667 3.718833 10.822244 0.456656 1.373624 -0.687711 0.037633 0.018183 -0.004339 0.042020 0.007836 -0.006511 0.004027 0.007323 -0.031383 -0.014962 0.000582 0.014380 1.795613 2.172929 0.383825 -0.095760 1.752782 0.063559 1.461129 -0.000002 13 H 4.828251 8.046835 5.601472 0.116746 1.025508 0.73452096E+01 0.70612533E+02 1.677124 1.581373 -1.015529 2.395190 0.997720 3.471484 9.628707 0.499037 1.276720 -0.709084 -0.036021 0.011856 0.011029 0.039493 -0.006991 -0.007656 -0.001653 0.013600 -0.003331 -0.011561 -0.001778 0.013339 1.716108 1.989893 -0.316533 -0.287287 1.514249 0.085544 1.644181 -0.000000 14 H 7.417411 7.543918 2.552654 0.115474 1.166841 0.87323411E+01 0.88103150E+02 1.868580 1.757283 -1.083132 2.366201 0.996012 3.673636 10.612843 0.457785 1.326123 -0.698834 0.010388 0.008653 -0.036673 0.039085 -0.003580 -0.004926 -0.004168 0.016145 0.026345 -0.014385 0.002475 0.011910 1.908518 1.674513 -0.044557 -0.293154 1.599274 -0.142129 2.451766 0.000001 15 C 1.852145 7.710981 0.409957 0.661775 23.167142 0.23418656E+03 0.47966595E+04 7.632327 5.526323 -0.174762 2.012431 0.999291 21.890333 62.052093 0.611487 0.489037 -1.005255 0.027192 0.062233 0.000246 0.067915 -0.041457 -0.098022 0.001406 0.105425 0.194020 -0.107851 -0.038382 0.146233 9.098571 6.574244 2.067975 2.495281 12.895850 -0.055971 7.825619 -0.000013 16 C 1.319915 6.327892 0.186780 -0.024675 36.945809 0.43205596E+03 0.10055138E+05 9.584418 6.878327 0.089835 2.038694 0.999293 26.909844 74.841631 0.640916 0.410636 -1.077137 -0.002688 -0.046313 -0.007933 0.047064 0.000148 0.003269 -0.001947 0.015746 -0.010915 -0.007329 -0.003127 0.010456 11.692136 6.287282 4.346533 0.856178 17.736754 0.645472 11.052373 -0.000013 17 C 1.224781 5.449118 1.256691 -0.088135 32.611077 0.41063916E+03 0.95185090E+04 8.892699 6.781374 0.184874 2.043778 0.999730 28.447266 81.236565 0.629204 0.419958 -1.061826 -0.005426 -0.015505 -0.018574 0.024796 -0.002766 0.009615 0.005172 0.033661 0.054615 -0.026983 0.002879 0.024104 10.216924 5.715567 3.263254 0.172934 14.819651 -0.333080 10.115553 -0.000005 18 C 4.410723 10.222951 8.500866 -0.112520 34.668093 0.44268988E+03 0.10478849E+05 9.316753 7.082989 0.028417 1.983493 0.999611 29.466838 85.641855 0.608874 0.424976 -1.056375 0.007009 -0.029936 0.012284 0.033109 0.010448 0.002956 -0.017984 0.023631 0.064721 -0.032500 0.004510 0.027990 10.709151 5.840589 3.381798 0.746588 15.171620 0.795303 11.115244 -0.000005 19 C 3.870372 3.320065 6.335180 0.600044 22.714136 0.25298982E+03 0.52531087E+04 7.407452 5.639971 -0.031558 2.045808 0.999549 22.372326 62.687985 0.625620 0.471500 -1.020211 -0.041980 0.026736 0.008479 0.050487 0.007838 0.077890 -0.080471 -0.072550 0.125525 -0.118553 -0.009219 0.127772 8.601943 10.404890 -0.854792 -3.142066 7.944833 2.818097 7.456107 -0.000004 20 C 4.975628 2.703555 5.534423 -0.008276 35.634619 0.41637775E+03 0.95976024E+04 9.320241 6.731438 0.124555 2.053897 0.999262 26.516687 73.306647 0.651136 0.408093 -1.079208 0.024733 -0.014887 -0.027408 0.039806 0.000795 0.003737 -0.006323 0.000659 -0.008359 -0.008655 0.002248 0.006407 11.153778 13.756624 -0.672416 -4.526007 10.715902 3.969097 8.988809 -0.000008 21 C 6.205708 3.350588 5.453006 -0.106932 34.874908 0.45724978E+03 0.10951703E+05 9.443074 7.258760 -0.177583 1.915717 0.999071 30.089018 89.032037 0.591800 0.432118 -1.048112 -0.009138 -0.017746 -0.023042 0.030485 -0.010593 0.007869 0.002103 -0.034414 0.017840 -0.025302 0.008068 0.017234 10.678327 13.645656 0.688690 -3.559606 10.453027 2.941151 7.936298 0.000006 22 C 6.423228 11.584875 4.872552 -0.107307 34.016198 0.44479710E+03 0.10559731E+05 9.232161 7.123334 -0.045418 1.961187 0.999396 29.599798 86.649624 0.603086 0.427795 -1.052783 0.019244 0.011791 0.004026 0.022925 0.004838 0.001713 -0.018418 0.026003 -0.044196 -0.029533 0.008190 0.021343 10.413533 11.526059 -0.362877 -3.176458 11.211963 4.047788 8.502575 -0.000002 23 C 8.590466 5.673559 6.500887 0.606296 23.385353 0.26025509E+03 0.54554349E+04 7.648779 5.780199 -0.152552 2.006643 0.999185 22.659717 64.297228 0.606958 0.481413 -1.012485 0.030664 -0.005741 0.032457 0.045019 0.088277 -0.018075 0.070565 -0.047236 -0.086777 -0.117966 -0.003044 0.121010 9.013162 10.408281 -3.449186 2.387042 6.957433 -2.390090 9.673773 0.000010 24 C 7.676362 6.483545 5.625418 -0.009499 34.761216 0.41761899E+03 0.96531561E+04 9.252876 6.805171 0.087024 2.048405 0.999128 26.557918 74.017499 0.637218 0.415843 -1.071944 -0.022977 0.022681 -0.021836 0.038976 0.011765 -0.001049 0.005051 0.006725 -0.006533 -0.013161 -0.000488 0.013649 11.084785 12.159373 -4.715308 1.951658 9.146771 -3.650040 11.948212 -0.000002 25 C 8.010291 6.694765 4.311256 -0.092506 31.955395 0.42397435E+03 0.99179481E+04 8.805106 6.921146 0.136172 2.025851 0.999704 28.757163 82.811333 0.617982 0.423689 -1.058252 -0.016323 0.019781 0.012221 0.028409 0.009495 -0.007803 0.005524 0.007269 -0.097906 -0.034780 0.008099 0.026681 9.868857 9.435605 -3.203247 0.704394 8.201951 -3.234040 11.969014 0.000006 26 C 6.483382 6.989482 6.117750 -0.094030 32.053173 0.42888101E+03 0.10081516E+05 8.847156 6.974679 0.026194 1.989991 0.999422 29.105159 84.560580 0.612596 0.425347 -1.055134 -0.001060 -0.004834 -0.023834 0.024343 0.021727 0.000799 -0.003844 -0.002836 0.027419 -0.026632 0.008824 0.017808 9.892440 10.973714 -3.954608 0.256906 8.445925 -2.267587 10.257681 0.000005 27 C 11.805310 6.683539 9.168483 0.661783 23.167246 0.23418689E+03 0.47966687E+04 7.632362 5.526340 -0.174617 2.012478 0.999291 21.890322 62.052115 0.611484 0.489039 -1.005254 -0.027192 -0.062233 -0.000239 0.067915 -0.041460 -0.098026 0.001404 0.105438 0.194028 -0.107860 -0.038381 0.146241 9.098611 6.574269 2.067921 2.495304 12.895886 -0.056033 7.825678 -0.000013 28 C 12.337540 8.066628 9.391660 -0.024672 36.945656 0.43205463E+03 0.10055097E+05 9.584388 6.878314 0.089843 2.038698 0.999293 26.909784 74.841374 0.640917 0.410636 -1.077138 0.002688 0.046311 0.007934 0.047063 0.000147 0.003269 -0.001949 0.015746 -0.010915 -0.007331 -0.003125 0.010456 11.692093 6.287244 4.346489 0.856154 17.736704 0.645423 11.052330 -0.000014 29 C 3.918774 8.945402 8.321749 -0.088128 32.610956 0.41063707E+03 0.95184492E+04 8.892677 6.781355 0.184874 2.043779 0.999730 28.447211 81.236380 0.629205 0.419958 -1.061826 0.005427 0.015505 0.018574 0.024796 -0.002766 0.009614 0.005172 0.033660 0.054616 -0.026982 0.002878 0.024104 10.216900 5.715548 3.263236 0.172945 14.819609 -0.333062 10.115542 -0.000004 30 C 9.246732 4.171569 1.077575 -0.112509 34.667667 0.44268361E+03 0.10478660E+05 9.316670 7.082934 0.028421 1.983498 0.999611 29.466613 85.640934 0.608877 0.424976 -1.056375 -0.007007 0.029934 -0.012284 0.033107 0.010448 0.002956 -0.017984 0.023630 0.064709 -0.032497 0.004511 0.027986 10.709048 5.840538 3.381766 0.746561 15.171475 0.795268 11.115131 -0.000007 31 C 9.787083 11.074455 3.243260 0.600044 22.714099 0.25298958E+03 0.52531056E+04 7.407467 5.639986 -0.031547 2.045815 0.999548 22.372308 62.688073 0.625616 0.471503 -1.020209 0.041977 -0.026740 -0.008483 0.050488 0.007834 0.077885 -0.080470 -0.072544 0.125533 -0.118546 -0.009225 0.127771 8.601951 10.404824 -0.854772 -3.142044 7.944881 2.818126 7.456149 -0.000003 32 C 8.681827 11.690965 4.044017 -0.008271 35.634508 0.41637676E+03 0.95975743E+04 9.320223 6.731430 0.124545 2.053894 0.999262 26.516654 73.306547 0.651136 0.408093 -1.079208 -0.024733 0.014888 0.027406 0.039805 0.000794 0.003739 -0.006324 0.000656 -0.008355 -0.008655 0.002246 0.006410 11.153749 13.756538 -0.672409 -4.525978 10.715905 3.969107 8.988803 -0.000006 33 C 7.451747 11.043932 4.125434 -0.106931 34.874690 0.45724670E+03 0.10951607E+05 9.443031 7.258735 -0.177570 1.915723 0.999071 30.088870 89.031400 0.591802 0.432118 -1.048113 0.009135 0.017747 0.023039 0.030482 -0.010593 0.007872 0.002103 -0.034411 0.017843 -0.025303 0.008070 0.017233 10.678272 13.645562 0.688690 -3.559580 10.452991 2.941138 7.936263 0.000005 34 C 7.234227 2.809645 4.705888 -0.107313 34.016517 0.44480182E+03 0.10559877E+05 9.232233 7.123383 -0.045439 1.961178 0.999396 29.600001 86.650516 0.603082 0.427797 -1.052782 -0.019245 -0.011790 -0.004029 0.022926 0.004838 0.001712 -0.018420 0.026001 -0.044199 -0.029535 0.008192 0.021342 10.413619 11.526156 -0.362880 -3.176486 11.212051 4.047830 8.502649 -0.000004 35 C 5.066989 8.720961 3.077553 0.606304 23.385203 0.26025349E+03 0.54553953E+04 7.648764 5.780195 -0.152570 2.006639 0.999185 22.659641 64.297056 0.606955 0.481415 -1.012483 -0.030664 0.005746 -0.032457 0.045019 0.088277 -0.018074 0.070563 -0.047243 -0.086783 -0.117963 -0.003047 0.121011 9.013127 10.408208 -3.449123 2.387009 6.957371 -2.390063 9.673801 0.000005 36 C 5.981093 7.910975 3.953022 -0.009497 34.761113 0.41761818E+03 0.96531318E+04 9.252859 6.805164 0.087026 2.048406 0.999128 26.557876 74.017337 0.637218 0.415843 -1.071944 0.022975 -0.022681 0.021835 0.038975 0.011766 -0.001049 0.005052 0.006724 -0.006536 -0.013163 -0.000489 0.013651 11.084754 12.159344 -4.715282 1.951642 9.146727 -3.650017 11.948189 0.000004 37 C 5.647164 7.699755 5.267184 -0.092503 31.955302 0.42397284E+03 0.99179032E+04 8.805086 6.921131 0.136173 2.025852 0.999704 28.757115 82.811136 0.617984 0.423689 -1.058252 0.016322 -0.019781 -0.012221 0.028408 0.009495 -0.007801 0.005523 0.007270 -0.097904 -0.034779 0.008098 0.026680 9.868835 9.435594 -3.203249 0.704392 8.201932 -3.234020 11.968978 0.000005 38 C 7.174073 7.405038 3.460690 -0.094026 32.052986 0.42887798E+03 0.10081424E+05 8.847114 6.974648 0.026203 1.989996 0.999422 29.105057 84.560134 0.612598 0.425346 -1.055135 0.001060 0.004835 0.023833 0.024342 0.021726 0.000800 -0.003845 -0.002838 0.027416 -0.026631 0.008823 0.017808 9.892388 10.973647 -3.954570 0.256897 8.445867 -2.267578 10.257649 0.000003 39 O 4.954524 12.969616 9.262351 -0.769370 54.365274 0.83352773E+03 0.22402344E+05 11.447734 9.031494 0.059378 1.996609 0.998716 32.494721 90.886301 0.621015 0.366970 -1.130570 0.075477 -0.078634 0.011533 0.109605 -0.063058 -0.080992 -0.021312 0.012436 0.120621 -0.117501 0.015317 0.102184 13.263649 7.756020 -2.333545 2.453469 17.797847 -6.327957 14.237081 0.000008 40 O 2.702868 7.883987 1.307457 -0.602664 35.843717 0.52710067E+03 0.12595332E+05 8.609853 7.076509 0.468828 2.193725 0.998359 27.853865 72.743403 0.719472 0.356267 -1.142383 -0.016540 -0.076523 0.014502 0.079622 -0.020873 -0.004318 0.013658 0.144734 0.139633 -0.099732 0.043329 0.056403 9.687951 10.190107 2.436053 4.884260 8.524898 2.299123 10.348847 -0.000002 41 O 4.385623 12.834596 6.354337 -0.635563 34.139314 0.56408557E+03 0.13693208E+05 8.252910 7.303824 0.666212 2.244302 0.998459 28.531462 74.810050 0.711474 0.354639 -1.145058 0.045392 -0.039978 -0.089864 0.108324 0.034465 0.049788 -0.061676 0.015115 -0.011202 -0.099217 0.037150 0.062066 8.825798 12.066004 1.153404 -0.910968 7.581466 0.314425 6.829924 0.000005 42 O 4.077547 4.382002 6.994177 -0.624891 38.106983 0.62302958E+03 0.15528981E+05 9.006171 7.774202 0.358556 2.144858 0.996446 28.948228 77.308360 0.675519 0.363776 -1.136011 0.060217 0.000389 -0.052483 0.079879 -0.001775 0.035927 0.000027 -0.148537 0.095929 -0.100053 0.041742 0.058311 9.856266 7.851791 0.010866 -1.458297 12.216012 3.984053 9.500994 0.000016 43 O 9.636673 5.184627 6.003766 -0.615530 34.806083 0.53955890E+03 0.12962631E+05 8.421068 7.149468 0.541688 2.212120 0.998094 28.133214 73.561331 0.717649 0.355255 -1.143717 -0.013326 0.051297 -0.069821 0.087658 0.011840 -0.033480 0.065556 0.019252 -0.168306 -0.102921 0.043256 0.059665 9.410498 13.215655 -3.688873 0.712271 7.561789 -0.167750 7.454050 -0.000003 44 O 8.295542 5.455533 7.719265 -0.701673 36.595960 0.61992063E+03 0.15466432E+05 8.686247 7.685298 0.439780 2.136562 0.998973 30.578996 82.296786 0.687125 0.357286 -1.138608 -0.061559 0.094370 -0.041085 0.119930 0.068401 -0.010383 0.026891 -0.028115 0.125338 -0.095340 0.033564 0.061777 9.240099 8.545755 -0.567431 0.576524 6.376269 -1.655892 12.798273 0.000011 45 O 8.702931 1.424904 0.316089 -0.769398 54.366939 0.83354917E+03 0.22403047E+05 11.447896 9.031558 0.059589 1.996664 0.998719 32.495251 90.887823 0.621019 0.366966 -1.130574 -0.075485 0.078654 -0.011530 0.109624 -0.063051 -0.081017 -0.021301 0.012472 0.120631 -0.117503 0.015286 0.102217 13.263882 7.756098 -2.333736 2.453465 17.798368 -6.328220 14.237182 0.000006 46 O 10.954587 6.510533 8.270983 -0.602667 35.842792 0.52708392E+03 0.12594804E+05 8.609609 7.076320 0.468903 2.193743 0.998359 27.853769 72.742263 0.719495 0.356260 -1.142391 0.016537 0.076526 -0.014500 0.079624 -0.020871 -0.004320 0.013668 0.144752 0.139656 -0.099746 0.043334 0.056412 9.687658 10.189867 2.435917 4.884159 8.524471 2.299040 10.348638 -0.000002 47 O 9.271832 1.559924 3.224103 -0.635551 34.139056 0.56408134E+03 0.13693076E+05 8.252853 7.303785 0.666206 2.244296 0.998459 28.531434 74.809827 0.711478 0.354638 -1.145060 -0.045394 0.039966 0.089852 0.108311 0.034472 0.049796 -0.061670 0.015100 -0.011154 -0.099219 0.037148 0.062071 8.825721 12.065879 1.153476 -0.910881 7.581400 0.314383 6.829885 0.000004 48 O 9.579908 10.012518 2.584263 -0.624896 38.107230 0.62303291E+03 0.15529087E+05 9.006216 7.774225 0.358541 2.144855 0.996443 28.948275 77.308575 0.675518 0.363776 -1.136011 -0.060215 -0.000384 0.052485 0.079879 -0.001775 0.035931 0.000022 -0.148536 0.095914 -0.100053 0.041740 0.058313 9.856331 7.851765 0.010825 -1.458357 12.216115 3.984114 9.501111 0.000015 49 O 4.020782 9.209893 3.574674 -0.615539 34.806930 0.53957649E+03 0.12963160E+05 8.421199 7.149584 0.541846 2.212164 0.998095 28.133604 73.562670 0.717643 0.355255 -1.143717 0.013324 -0.051293 0.069830 0.087662 0.011853 -0.033489 0.065571 0.019266 -0.168333 -0.102946 0.043275 0.059672 9.410632 13.215882 -3.688892 0.712238 7.561861 -0.167674 7.454153 -0.000005 50 O 5.361913 8.938987 1.859175 -0.701680 36.595440 0.61990814E+03 0.15466023E+05 8.686099 7.685163 0.439750 2.136547 0.998973 30.578984 82.296152 0.687139 0.357281 -1.138613 0.061558 -0.094364 0.041092 0.119927 0.068402 -0.010380 0.026890 -0.028101 0.125336 -0.095340 0.033564 0.061776 9.239946 8.545574 -0.567378 0.576559 6.376129 -1.655887 12.798135 0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000047 The total net atomic charge of the unit cell is -0.000000 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= 24943 The rms potential error without charges in kcal/mol is= 7.99299 The rms potential error with partial charges in kcal/mol is= 2.10458 The RRMSE value at monopole order= 0.26330 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.09629 The RRMSE value at monopole order with cloud penetration is= 0.26227 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64501 The RRMSE value at dipole order= 0.08070 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62465 The RRMSE value at dipole order with cloud penetration= 0.07815 ****************************************************** 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.