212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.558300 0.000000 0.000000 }, { -6.779265 12.145492 0.000000 }, { 0.000000 -5.700116 15.249494 }] Mn 10.369476 0.063343 13.179223 0.879592 Mn 3.590306 3.531975 9.695018 0.879344 Mn -3.590441 6.382033 2.070271 0.879591 Mn 3.188729 2.913401 5.554476 0.879306 H -2.332070 2.734110 4.753267 0.165759 H -1.568724 1.395809 4.460477 0.158007 H 10.591715 1.660917 3.803224 0.148609 H 8.571520 1.402447 6.645729 0.146425 H 9.321282 2.765260 6.450536 0.156483 H 8.652869 2.055723 5.222952 0.157443 H 9.509778 -0.301623 4.680070 0.151929 H 10.879169 -0.785130 5.271750 0.156321 H 9.620954 -0.668309 6.200444 0.143558 H -0.103090 1.147158 10.090590 0.121735 H -0.526102 1.866652 6.183670 0.121888 H 9.972096 0.416892 8.288100 0.111281 H -0.374268 1.457860 12.840074 0.096806 H 0.730714 3.427639 12.905647 0.134516 H -2.673795 5.182426 14.014285 0.125914 H -3.666244 3.198168 13.902964 0.088218 H -0.775645 6.565706 13.712345 0.106892 H 1.632322 5.459163 12.987994 0.125782 H 7.603462 -1.496522 13.238086 0.089656 H 6.662535 -3.502782 13.270110 0.123349 H 3.533180 7.002517 13.148114 0.138154 H 11.153040 -3.034939 13.155738 0.097247 H 4.447050 6.561324 2.871480 0.166019 H 5.210369 7.899625 3.164270 0.157821 H 3.812508 7.634517 3.821523 0.149846 H 1.792329 7.892987 0.979018 0.146338 H 2.542115 6.530174 1.174211 0.155856 H 1.873680 7.239711 2.401795 0.157039 H 2.730540 9.597057 2.944677 0.151091 H 4.099926 10.080564 2.352997 0.155958 H 2.841720 9.963743 1.424303 0.142190 H 6.676038 2.448160 12.783651 0.123325 H 6.253013 7.428782 1.441077 0.120752 H 3.192898 3.178426 14.586141 0.109670 H 6.404885 2.137458 10.034167 0.098099 H 7.509906 0.167679 9.968594 0.133479 H 4.105437 -1.587108 8.859956 0.125742 H 3.112950 0.397150 8.971277 0.086418 H 6.003611 -2.970388 9.161896 0.106966 H 8.411552 -1.863845 9.886247 0.126309 H 0.824262 5.091840 9.636155 0.090737 H -0.116703 7.098100 9.604131 0.122183 H 10.312441 -3.407199 9.726127 0.137580 H 4.373810 6.630257 9.718503 0.096627 H 9.111105 3.711266 10.496227 0.165759 H 8.347759 5.049567 10.789017 0.158007 H -3.812680 4.784459 11.446270 0.148609 H -1.792485 5.042929 8.603765 0.146425 H -2.542247 3.680116 8.798958 0.156483 H -1.873834 4.389653 10.026542 0.157443 H -2.730743 6.746999 10.569424 0.151929 H -4.100134 7.230506 9.977744 0.156321 H -2.841919 7.113685 9.049050 0.143558 H 6.882125 5.298218 5.158904 0.121735 H 7.305137 4.578724 9.065824 0.121888 H -3.193061 6.028484 6.961394 0.111281 H 7.153303 4.987516 2.409420 0.096806 H 6.048321 3.017737 2.343847 0.134516 H 9.452830 1.262950 1.235209 0.125913 H 10.445279 3.247208 1.346530 0.088218 H 7.554680 -0.120330 1.537149 0.106892 H 5.146713 0.986213 2.261500 0.125782 H -0.824427 7.941898 2.011408 0.089656 H 0.116500 9.948158 1.979384 0.123349 H 3.245855 -0.557141 2.101380 0.138154 H -4.374005 9.480315 2.093756 0.097247 H 2.331985 -0.115948 12.378014 0.166019 H 1.568666 -1.454249 12.085224 0.157821 H 2.966527 -1.189141 11.427971 0.149846 H 4.986706 -1.447611 14.270476 0.146338 H 4.236920 -0.084798 14.075283 0.155856 H 4.905355 -0.794335 12.847699 0.157040 H 4.048495 -3.151681 12.304817 0.151091 H 2.679109 -3.635188 12.896497 0.155958 H 3.937315 -3.518367 13.825191 0.142190 H 0.102997 3.997216 2.465843 0.123325 H 0.526022 -0.983406 13.808417 0.120751 H 3.586137 3.266950 0.663353 0.109669 H 0.374150 4.307918 5.215327 0.098099 H -0.730871 6.277697 5.280900 0.133479 H 2.673598 8.032484 6.389538 0.125742 H 3.666085 6.048226 6.278217 0.086418 H 0.775424 9.415764 6.087598 0.106966 H -1.632517 8.309221 5.363247 0.126308 H 5.954773 1.353536 5.613339 0.090737 H 6.895738 -0.652724 5.645363 0.122183 H -3.533406 9.852575 5.523367 0.137581 H 2.405225 -0.184881 5.530991 0.096628 C 11.124552 1.794312 4.590098 -0.533605 C 9.120629 1.916813 6.049474 -0.531476 C 10.080579 -0.281553 5.451694 -0.537555 C -1.922607 0.712063 9.383014 -0.003907 C -0.638640 1.173539 9.331165 -0.151273 C -0.139695 1.676174 8.155429 -0.015343 C -0.907090 1.619275 6.994943 -0.178270 C 11.340126 1.210073 7.023917 0.067558 C 10.845248 0.730343 8.242352 -0.178592 C 11.078447 0.180830 10.680746 0.556265 C 1.248669 2.264683 8.108156 0.591249 C 10.446639 1.149079 5.770409 0.281460 C -0.847461 2.223981 13.077966 0.105433 C -0.176337 3.407127 13.109990 -0.186049 C -0.817656 4.559851 13.437854 0.161962 C -2.181621 4.437149 13.759618 -0.208366 C -2.760549 3.242972 13.698620 0.088448 C -0.222459 5.857884 13.474453 -0.143637 C 1.052019 6.154244 13.201487 -0.139752 C 8.166138 -2.236827 13.236561 0.093194 C 7.589922 -3.440792 13.247235 -0.207427 C 8.364112 -4.608495 13.225886 0.159733 C 9.734855 -4.416500 13.180138 -0.204521 C 10.228365 -3.133217 13.184713 0.088035 C 4.345353 7.501122 3.034649 -0.535048 C 2.341443 7.378621 1.575273 -0.530429 C 3.301348 9.576987 2.173053 -0.534517 C 4.856508 2.883255 13.491227 -0.003132 C 6.140483 2.421779 13.543076 -0.154303 C 6.639429 1.919144 14.718812 -0.015636 C 5.872025 7.676159 0.629804 -0.176129 C 4.560933 8.085361 0.600830 0.068226 C 4.066055 2.864975 14.631889 -0.178048 C 4.299261 3.414488 12.193495 0.555701 C 8.027805 1.330635 14.766085 0.591657 C 3.667436 8.146355 1.854338 0.280784 C 5.931709 1.371337 9.796275 0.102086 C 6.602856 0.188191 9.764251 -0.183498 C 5.961560 -0.964533 9.436387 0.160937 C 4.597595 -0.841831 9.114623 -0.209217 C 4.018644 0.352346 9.175621 0.091785 C 6.556782 -2.262566 9.399788 -0.142490 C 7.831264 -2.558926 9.672754 -0.141825 C 1.386925 5.832145 9.637680 0.088546 C 0.810686 7.036110 9.627006 -0.202626 C 1.584853 8.203813 9.648355 0.159477 C 2.955599 8.011818 9.694103 -0.205329 C 3.449134 6.728535 9.689528 0.092228 C -4.345517 4.651064 10.659396 -0.533606 C -2.341594 4.528563 9.200020 -0.531476 C -3.301544 6.726929 9.797800 -0.537555 C 8.701642 5.733313 5.866480 -0.003908 C 7.417675 5.271837 5.918329 -0.151273 C 6.918730 4.769202 7.094065 -0.015343 C 7.686125 4.826101 8.254551 -0.178269 C -4.561091 5.235303 8.225577 0.067558 C -4.066213 5.715033 7.007142 -0.178592 C -4.299412 6.264546 4.568748 0.556265 C 5.530366 4.180693 7.141338 0.591249 C -3.667604 5.296297 9.479085 0.281460 C 7.626496 4.221395 2.171528 0.105433 C 6.955372 3.038249 2.139504 -0.186049 C 7.596691 1.885525 1.811640 0.161962 C 8.960656 2.008227 1.489876 -0.208366 C 9.539584 3.202404 1.550874 0.088447 C 7.001494 0.587492 1.775041 -0.143638 C 5.727016 0.291132 2.048007 -0.139752 C -1.387103 8.682203 2.012933 0.093194 C -0.810887 9.886168 2.002259 -0.207427 C -1.585077 11.053871 2.023608 0.159734 C -2.955820 10.861876 2.069356 -0.204521 C -3.449330 9.578593 2.064781 0.088035 C 2.433682 -1.055746 12.214845 -0.535048 C 4.437592 -0.933245 13.674221 -0.530429 C 3.477687 -3.131611 13.076441 -0.534517 C 1.922527 3.562121 1.758267 -0.003133 C 0.638552 4.023597 1.706418 -0.154303 C 0.139606 4.526232 0.530682 -0.015636 C 0.907010 -1.230783 14.619690 -0.176128 C 2.218102 -1.639985 14.648664 0.068227 C 2.712980 3.580401 0.617605 -0.178048 C 2.479774 3.030888 3.055999 0.555701 C -1.248770 5.114741 0.483409 0.591657 C 3.111599 -1.700979 13.395156 0.280784 C 0.847326 5.074039 5.453219 0.102086 C 0.176179 6.257185 5.485243 -0.183498 C 0.817475 7.409909 5.813107 0.160937 C 2.181440 7.287207 6.134871 -0.209217 C 2.760391 6.093030 6.073873 0.091786 C 0.222253 8.707942 5.849706 -0.142490 C -1.052229 9.004302 5.576740 -0.141824 C 5.392110 0.613231 5.611814 0.088546 C 5.968349 -0.590734 5.622488 -0.202626 C 5.194182 -1.758437 5.601139 0.159477 C 3.823436 -1.566442 5.555391 -0.205329 C 3.329901 -0.283159 5.559966 0.092228 N -2.146346 2.096816 13.366181 -0.229218 N 9.490782 -2.003932 13.224361 -0.224793 N 4.632823 1.498502 9.508060 -0.228938 N 2.711573 5.599250 9.649880 -0.226656 N 8.925381 4.348560 1.883313 -0.229218 N -2.711747 8.449308 2.025133 -0.224794 N 2.146212 4.946874 5.741434 -0.228939 N 4.067462 0.846126 5.599614 -0.226656 O -1.681267 -0.305265 11.539292 -0.575844 O 9.864978 0.298530 10.924738 -0.566772 O 1.831680 2.248684 6.981218 -0.578794 O 1.742184 2.689437 9.187820 -0.543296 O 5.097844 3.900583 11.334949 -0.575181 O 3.085796 3.296788 11.949503 -0.566429 O 8.610807 7.046750 0.643529 -0.578164 O 8.521335 0.905881 13.686421 -0.543612 O 8.460302 6.750641 3.710202 -0.575844 O -3.085943 6.146846 4.324756 -0.566771 O 4.947355 4.196692 8.268276 -0.578797 O 5.036851 3.755939 6.061674 -0.543296 O 1.681191 2.544793 3.914545 -0.575181 O 3.693239 3.148588 3.299991 -0.566427 O -1.831772 -0.601374 14.605965 -0.578164 O -1.742300 5.539495 1.563073 -0.543612 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 10.369476 0.063343 13.179223 0.879592 147.454300 0.32917040E+04 0.12118771E+06 23.508266 19.449544 0.374909 1.868550 0.999588 58.316021 173.821261 0.386046 0.430952 -1.117656 0.003971 -0.004282 -0.012868 0.014131 -0.109475 0.012445 -0.033005 0.181615 0.045060 -0.153381 0.013446 0.139935 28.069056 24.775361 7.180085 -0.906120 29.672789 -1.853463 29.759016 4.620298 2 Mn 3.590306 3.531975 9.695018 0.879344 147.503567 0.32923699E+04 0.12121243E+06 23.509045 19.448117 0.379240 1.869762 0.999586 58.305882 173.763444 0.386180 0.430802 -1.117809 0.003699 0.004488 0.012781 0.014042 0.108665 -0.012258 -0.032929 0.181650 0.043939 -0.152625 0.013208 0.139416 28.073088 24.785199 -7.186971 0.908211 29.675422 -1.854487 29.758643 4.618969 3 Mn -3.590441 6.382033 2.070271 0.879591 147.454481 0.32917090E+04 0.12118793E+06 23.508278 19.449553 0.374913 1.868551 0.999588 58.316068 173.821397 0.386046 0.430952 -1.117657 -0.003971 0.004282 0.012870 0.014133 -0.109476 0.012445 -0.033006 0.181617 0.045059 -0.153382 0.013446 0.139937 28.069070 24.775372 7.180091 -0.906122 29.672807 -1.853464 29.759030 4.620295 4 Mn 3.188729 2.913401 5.554476 0.879306 147.504915 0.32924100E+04 0.12121439E+06 23.509260 19.448293 0.379214 1.869750 0.999586 58.306563 173.766367 0.386176 0.430805 -1.117806 -0.003698 -0.004487 -0.012780 0.014041 0.108667 -0.012258 -0.032930 0.181652 0.043947 -0.152628 0.013211 0.139417 28.073345 24.785416 -7.187060 0.908224 29.675709 -1.854503 29.758910 4.618990 5 H -2.332070 2.734110 4.753267 0.165759 0.837271 0.61361596E+01 0.56635817E+02 1.501186 1.474788 -0.785559 2.526191 0.999745 3.204237 8.829959 0.499250 1.329211 -0.699004 -0.002664 0.013142 0.007620 0.015423 0.001026 -0.003353 0.003074 -0.003578 0.000263 -0.005417 0.000994 0.004423 1.499878 1.297674 0.123931 0.020298 1.895426 0.049583 1.306533 -0.000051 6 H -1.568724 1.395809 4.460477 0.158007 1.034057 0.78223070E+01 0.75810060E+02 1.655329 1.607854 -0.922032 2.452386 0.999029 3.244267 8.812265 0.509946 1.239338 -0.719851 0.011257 -0.007805 0.004810 0.014518 -0.003672 0.001812 -0.003709 0.001844 -0.010248 -0.005590 -0.001290 0.006880 1.657168 2.074549 -0.201500 -0.056723 1.425075 0.032669 1.471879 0.000029 7 H 10.591715 1.660917 3.803224 0.148609 0.939706 0.67652476E+01 0.63716136E+02 1.586969 1.517879 -0.999891 2.402849 0.998695 3.362466 9.232396 0.509235 1.277091 -0.709003 -0.007578 -0.004073 -0.004102 0.009531 0.003691 -0.002655 0.000477 0.000057 0.002851 -0.005025 0.000886 0.004139 1.617557 1.555223 0.071860 0.451881 1.285848 0.026173 2.011600 -0.000046 8 H 8.571520 1.402447 6.645729 0.146425 0.906935 0.68711745E+01 0.65493434E+02 1.600238 1.573170 -0.937038 2.438054 0.998351 3.470867 9.844058 0.475760 1.350678 -0.693508 -0.001502 -0.008923 0.007013 0.011448 -0.000432 -0.000909 -0.003114 -0.002594 -0.000997 -0.003157 -0.000658 0.003815 1.599455 1.661803 0.248930 -0.227337 1.565186 -0.221554 1.571375 -0.000035 9 H 9.321282 2.765260 6.450536 0.156483 0.882930 0.66375901E+01 0.63250783E+02 1.614677 1.578110 -1.356430 2.248402 0.993660 3.659803 10.666961 0.456831 1.407004 -0.680725 0.008048 0.011836 0.004237 0.014927 0.003619 -0.000305 0.002232 0.000294 -0.004374 -0.004201 -0.000460 0.004660 1.618272 1.356981 0.099187 0.079151 2.042310 0.343426 1.455525 0.000005 10 H 8.652869 2.055723 5.222952 0.157443 0.838500 0.61535239E+01 0.57002977E+02 1.516258 1.487120 -0.766914 2.526987 0.999571 3.307500 9.218907 0.490606 1.347719 -0.694554 0.000400 0.003170 -0.012746 0.013140 -0.000799 -0.000963 -0.001361 0.002496 0.006656 -0.003069 0.000268 0.002801 1.522371 1.494809 -0.049832 0.327205 1.268644 -0.081713 1.803660 -0.000018 11 H 9.509778 -0.301623 4.680070 0.151929 0.894198 0.65426823E+01 0.61382630E+02 1.567337 1.520078 -0.834950 2.490209 0.999434 3.337014 9.280372 0.492957 1.324363 -0.699432 -0.004383 0.008905 -0.009372 0.013650 -0.001421 0.003320 -0.002509 -0.000240 0.004007 -0.003282 -0.001910 0.005192 1.583080 1.547684 0.087214 0.385307 1.371644 0.130666 1.829914 -0.000023 12 H 10.879169 -0.785130 5.271750 0.156321 1.020121 0.78013756E+01 0.75093375E+02 1.604288 1.578428 -0.847957 2.485696 0.999686 3.149365 8.355831 0.531332 1.197594 -0.730522 0.015297 0.001845 -0.000813 0.015430 -0.000089 -0.001724 -0.001655 0.006383 -0.014394 -0.005638 -0.000236 0.005874 1.588222 1.758935 -0.287823 -0.119058 1.631746 0.165088 1.373985 0.000001 13 H 9.620954 -0.668309 6.200444 0.143558 1.004782 0.76459554E+01 0.74285166E+02 1.662182 1.617923 -1.049147 2.376058 0.998598 3.477206 9.712924 0.491044 1.283853 -0.707713 -0.003168 0.003609 0.013526 0.014353 0.000037 -0.004141 -0.000462 -0.003781 0.012074 -0.005675 -0.000150 0.005825 1.663381 1.553680 0.246519 -0.260800 1.600075 -0.198560 1.836387 0.000019 14 H -0.103090 1.147158 10.090590 0.121735 1.020995 0.74505514E+01 0.72498040E+02 1.723437 1.633115 -1.261796 2.283895 0.995845 3.641844 10.450489 0.468913 1.342382 -0.694286 0.022744 -0.003340 0.029986 0.037784 -0.002605 0.009906 -0.000825 0.018228 0.020755 -0.012959 -0.003450 0.016409 1.760497 1.806748 0.030216 0.345626 1.386952 -0.083331 2.087792 -0.000134 15 H -0.526102 1.866652 6.183670 0.121888 1.003807 0.73353100E+01 0.71132954E+02 1.702132 1.617495 -1.313162 2.259406 0.994422 3.688127 10.581679 0.472231 1.337515 -0.694586 0.016771 0.006706 -0.031094 0.035959 0.003411 -0.005080 -0.003775 0.005706 0.021968 -0.008250 -0.002875 0.011125 1.736489 1.748520 0.174639 -0.183955 1.395158 -0.202019 2.065790 -0.000251 16 H 9.972096 0.416892 8.288100 0.111281 1.011310 0.74790125E+01 0.72841372E+02 1.708533 1.632713 -1.220160 2.295747 0.995548 3.702619 10.628296 0.470506 1.336617 -0.695062 -0.031011 -0.009166 0.002283 0.032418 0.007402 0.002588 -0.004167 0.014673 -0.004974 -0.011890 0.000587 0.011303 1.737712 2.102230 0.333930 0.018396 1.486125 -0.055124 1.624783 0.000232 17 H -0.374268 1.457860 12.840074 0.096806 0.991719 0.69965263E+01 0.66956132E+02 1.689689 1.580881 -0.961185 2.421846 0.997994 3.574451 10.141255 0.477805 1.339514 -0.695303 0.026221 -0.037393 -0.013262 0.047558 -0.005657 -0.008853 0.000942 0.003865 -0.042680 -0.017251 0.002022 0.015229 1.733563 1.596861 -0.351971 -0.064953 2.144382 0.185201 1.459447 0.000013 18 H 0.730714 3.427639 12.905647 0.134516 0.891920 0.62074897E+01 0.57985127E+02 1.604920 1.513754 -1.105850 2.364923 0.997215 3.519918 10.052550 0.473674 1.384287 -0.685678 0.031159 0.001295 -0.010870 0.033026 0.001551 -0.003952 0.003251 -0.008849 -0.024841 -0.010579 0.001335 0.009245 1.637131 2.140292 0.052078 -0.164740 1.445066 -0.003306 1.326035 -0.000080 19 H -2.673795 5.182426 14.014285 0.125914 1.031767 0.77168715E+01 0.74721645E+02 1.661455 1.608580 -0.852934 2.480829 0.999357 3.309683 9.059687 0.503067 1.257406 -0.715459 -0.019291 0.025620 0.008955 0.033298 -0.002241 -0.006152 0.004165 0.002479 -0.056131 -0.020419 0.006800 0.013618 1.657856 1.550298 -0.227071 -0.078085 1.937519 0.172566 1.485751 0.000125 20 H -3.666244 3.198168 13.902964 0.088218 1.128178 0.81984879E+01 0.81085908E+02 1.800862 1.680358 -0.917757 2.435305 0.998148 3.590314 10.131277 0.479505 1.291520 -0.706390 -0.044632 0.002291 0.009080 0.045603 -0.006660 -0.006323 0.004254 0.012503 -0.047474 -0.017565 -0.001114 0.018679 1.860828 2.524573 0.308233 -0.240338 1.545524 -0.076795 1.512386 0.000019 21 H -0.775645 6.565706 13.712345 0.106892 0.961521 0.72879001E+01 0.70714378E+02 1.674176 1.627336 -1.179145 2.320058 0.994920 3.708696 10.720679 0.463252 1.362647 -0.689839 -0.017102 0.026041 0.007851 0.032128 0.000194 -0.004622 0.002368 -0.002089 -0.036447 -0.013579 0.006079 0.007500 1.686122 1.624246 -0.166292 -0.097734 2.022494 0.126946 1.411625 -0.000069 22 H 1.632322 5.459163 12.987994 0.125782 0.896675 0.65780541E+01 0.62484186E+02 1.627511 1.569977 -1.113654 2.361269 0.996258 3.618004 10.496371 0.458895 1.405143 -0.681585 0.018928 -0.029621 -0.009755 0.036480 0.002622 -0.001620 0.001885 0.002110 -0.031815 -0.011060 0.002926 0.008133 1.650932 1.646911 -0.253121 -0.117176 1.931970 0.117587 1.373915 -0.000133 23 H 7.603462 -1.496522 13.238086 0.089656 0.992201 0.71408116E+01 0.68733902E+02 1.689949 1.596885 -0.988502 2.400443 0.997822 3.662474 10.444609 0.475173 1.339155 -0.694871 -0.027468 0.034310 -0.001510 0.043977 -0.005931 -0.000330 -0.001598 0.004018 -0.035032 -0.011890 -0.000229 0.012119 1.724527 1.714429 -0.400010 -0.012199 2.119627 0.035374 1.339525 0.000036 24 H 6.662535 -3.502782 13.270110 0.123349 0.894840 0.65046884E+01 0.61395359E+02 1.602015 1.545481 -1.015152 2.403556 0.997435 3.547496 10.140529 0.471265 1.376994 -0.687484 -0.031288 -0.001702 0.000217 0.031335 -0.000802 -0.000055 -0.000258 0.002591 -0.042566 -0.014192 0.005574 0.008618 1.609306 2.076686 0.060993 -0.024759 1.476447 -0.004264 1.274785 0.000079 25 H 3.533180 7.002517 13.148114 0.138154 0.990291 0.71559162E+01 0.67823047E+02 1.607280 1.542128 -0.799914 2.519002 0.999742 3.137804 8.427832 0.518546 1.246254 -0.718871 0.022783 -0.029610 -0.002634 0.037453 -0.001933 -0.000264 0.000633 0.001096 -0.055898 -0.018649 0.007312 0.011337 1.616775 1.610978 -0.344454 -0.025360 1.917019 0.051930 1.322328 0.000139 26 H 11.153040 -3.034939 13.155738 0.097247 1.146801 0.83305804E+01 0.81676214E+02 1.741859 1.636561 -0.847580 2.475779 0.999035 3.334064 8.985813 0.518162 1.205648 -0.727850 0.048483 0.003580 -0.002237 0.048667 -0.004791 -0.002340 -0.000101 0.012757 -0.058525 -0.019669 0.001809 0.017860 1.781282 2.409431 0.281350 0.017030 1.535972 0.031146 1.398441 0.000194 27 H 4.447050 6.561324 2.871480 0.166019 0.835020 0.61151361E+01 0.56392317E+02 1.498569 1.472362 -0.792982 2.523271 0.999688 3.198748 8.810434 0.499618 1.329396 -0.698992 -0.002824 -0.013096 -0.007526 0.015366 -0.001101 0.003415 0.003058 -0.003548 0.000043 -0.005503 0.001119 0.004383 1.497245 1.295767 -0.123723 -0.020259 1.891429 0.049419 1.304537 -0.000051 28 H 5.210369 7.899625 3.164270 0.157821 1.031340 0.77940025E+01 0.75444336E+02 1.650176 1.603109 -0.910748 2.457264 0.999100 3.239822 8.786117 0.511733 1.236507 -0.720482 0.011465 0.007947 -0.004596 0.014688 0.003715 -0.001761 -0.003716 0.001834 -0.010111 -0.005575 -0.001305 0.006880 1.651955 2.067156 0.200369 0.056361 1.421098 0.032533 1.467611 0.000028 29 H 3.812508 7.634517 3.821523 0.149846 0.937265 0.67462926E+01 0.63517956E+02 1.586916 1.517924 -1.014617 2.397243 0.998602 3.360140 9.236401 0.507936 1.280755 -0.708218 -0.007405 0.004187 0.003514 0.009204 -0.003663 0.002605 0.000581 -0.000146 0.002937 -0.005042 0.001039 0.004003 1.617465 1.554858 -0.071799 -0.451475 1.285962 0.026075 2.011573 -0.000046 30 H 1.792329 7.892987 0.979018 0.146338 0.905979 0.68609982E+01 0.65365848E+02 1.598640 1.571643 -0.938623 2.437211 0.998349 3.467233 9.828326 0.476201 1.350057 -0.693655 -0.001327 0.009085 -0.007148 0.011636 0.000426 0.000887 -0.003056 -0.002083 -0.001112 -0.003137 -0.000459 0.003596 1.597848 1.659873 -0.248576 0.226932 1.563845 -0.221337 1.569825 -0.000035 31 H 2.542115 6.530174 1.174211 0.155856 0.884144 0.66514829E+01 0.63435960E+02 1.618233 1.581422 -1.358053 2.247479 0.993628 3.667565 10.704863 0.455492 1.409964 -0.680156 0.008203 -0.011892 -0.004258 0.015061 -0.003429 0.000381 0.002305 0.000219 -0.004285 -0.004173 -0.000300 0.004473 1.621890 1.359587 -0.099461 -0.079492 2.047475 0.344782 1.458607 0.000005 32 H 1.873680 7.239711 2.401795 0.157039 0.838994 0.61603304E+01 0.57100270E+02 1.518935 1.489624 -0.773180 2.524772 0.999524 3.312717 9.245982 0.489206 1.350767 -0.693937 0.000280 -0.002986 0.012863 0.013208 0.000663 0.000900 -0.001398 0.002542 0.006964 -0.003061 0.000177 0.002884 1.525110 1.497505 0.049958 -0.328317 1.270618 -0.081827 1.807208 -0.000018 33 H 2.730540 9.597057 2.944677 0.151091 0.896822 0.65657194E+01 0.61648815E+02 1.569883 1.522288 -0.832961 2.490506 0.999460 3.342350 9.296969 0.492857 1.323557 -0.699585 -0.004527 -0.008963 0.009605 0.013896 0.001447 -0.003378 -0.002348 -0.000293 0.003759 -0.003319 -0.001798 0.005117 1.585738 1.549977 -0.087396 -0.386798 1.373395 0.130973 1.833841 -0.000023 34 H 4.099926 10.080564 2.352997 0.155958 1.021660 0.78127551E+01 0.75209488E+02 1.603752 1.577746 -0.834313 2.490602 0.999700 3.151644 8.354682 0.532521 1.194817 -0.731149 0.015079 -0.001854 0.001295 0.015248 0.000197 0.001489 -0.001520 0.006576 -0.015266 -0.005757 -0.000275 0.006032 1.587730 1.758981 0.288194 0.119353 1.630935 0.165104 1.373274 0.000001 35 H 2.841720 9.963743 1.424303 0.142190 1.009126 0.76893295E+01 0.74832108E+02 1.668914 1.624051 -1.059839 2.370985 0.998576 3.487640 9.758688 0.489288 1.286299 -0.707189 -0.002943 -0.003402 -0.013727 0.014445 -0.000046 0.004301 -0.000523 -0.003548 0.012191 -0.005706 -0.000292 0.005998 1.670209 1.559536 -0.248393 0.262762 1.606509 -0.200217 1.844581 0.000019 36 H 6.676038 2.448160 12.783651 0.123325 1.017788 0.74256575E+01 0.72231038E+02 1.723489 1.633261 -1.276539 2.278842 0.995702 3.639996 10.460255 0.467423 1.347123 -0.693332 0.022241 0.003259 -0.029368 0.036983 0.002607 -0.009912 -0.000660 0.018127 0.020527 -0.012889 -0.003463 0.016352 1.760539 1.806850 -0.030235 -0.345329 1.387177 -0.083392 2.087589 -0.000135 37 H 6.253013 7.428782 1.441077 0.120752 1.005660 0.73493481E+01 0.71278151E+02 1.701712 1.617077 -1.301465 2.263626 0.994593 3.688369 10.570926 0.473320 1.334270 -0.695252 0.016752 -0.006847 0.031614 0.036427 -0.003532 0.005170 -0.003778 0.005922 0.022019 -0.008411 -0.002836 0.011247 1.736047 1.748013 -0.174610 0.184123 1.394892 -0.202022 2.065235 -0.000251 38 H 3.192898 3.178426 14.586141 0.109670 1.016842 0.75294596E+01 0.73448464E+02 1.713713 1.637351 -1.222066 2.293766 0.995532 3.714341 10.666759 0.470258 1.335215 -0.695316 -0.031651 0.008870 -0.001817 0.032921 -0.007614 -0.002448 -0.004340 0.014818 -0.005475 -0.012100 0.000537 0.011563 1.743098 2.109440 -0.335665 -0.018542 1.490253 -0.055380 1.629599 0.000233 39 H 6.404885 2.137458 10.034167 0.098099 0.989082 0.69739983E+01 0.66670360E+02 1.684901 1.576970 -0.950334 2.426434 0.998097 3.566216 10.104452 0.479136 1.337199 -0.695775 0.026108 0.037001 0.013383 0.047221 0.005715 0.008778 0.000725 0.003751 -0.043139 -0.017360 0.002136 0.015223 1.728440 1.592501 0.349808 0.064462 2.136861 0.184053 1.455958 0.000012 40 H 7.509906 0.167679 9.968594 0.133479 0.894377 0.62276072E+01 0.58219462E+02 1.607740 1.516083 -1.112824 2.361598 0.997130 3.525603 10.072428 0.473373 1.384063 -0.685713 0.031351 -0.001017 0.011115 0.033279 -0.001689 0.003837 0.003343 -0.008723 -0.025577 -0.010729 0.001371 0.009359 1.640144 2.145267 -0.052282 0.165410 1.447215 -0.003340 1.327951 -0.000081 41 H 4.105437 -1.587108 8.859956 0.125742 1.031907 0.77180411E+01 0.74726590E+02 1.660564 1.607865 -0.848497 2.482381 0.999392 3.310354 9.057489 0.503634 1.256097 -0.715733 -0.019340 -0.025722 -0.008996 0.033415 0.002294 0.006212 0.004092 0.002397 -0.056766 -0.020616 0.006875 0.013742 1.656933 1.549531 0.226627 0.077940 1.936104 0.172275 1.485164 0.000125 42 H 3.112950 0.397150 8.971277 0.086418 1.131963 0.82306006E+01 0.81487551E+02 1.805532 1.684134 -0.921449 2.433330 0.998124 3.596801 10.156628 0.478733 1.292269 -0.706250 -0.045375 -0.002037 -0.009539 0.046412 0.006750 0.006063 0.004345 0.011714 -0.047717 -0.017584 -0.000870 0.018453 1.865932 2.533230 -0.309680 0.241672 1.548899 -0.077150 1.515668 0.000018 43 H 6.003611 -2.970388 9.161896 0.106966 0.961474 0.72830900E+01 0.70615749E+02 1.670106 1.623596 -1.160306 2.327421 0.995295 3.700980 10.674532 0.465424 1.357287 -0.690913 -0.016989 -0.026297 -0.007808 0.032267 -0.000170 0.004634 0.002461 -0.001898 -0.036642 -0.013658 0.006161 0.007497 1.681949 1.620279 0.165548 0.097310 2.016931 0.126386 1.408636 -0.000070 44 H 8.411552 -1.863845 9.886247 0.126309 0.893066 0.65473621E+01 0.62137787E+02 1.625388 1.568162 -1.121821 2.358905 0.996211 3.613064 10.487232 0.458216 1.408467 -0.680987 0.018981 0.029543 0.009795 0.036455 -0.002656 0.001479 0.001814 0.002200 -0.031450 -0.010895 0.002776 0.008119 1.648714 1.644673 0.252109 0.116813 1.929015 0.117176 1.372455 -0.000133 45 H 0.824262 5.091840 9.636155 0.090737 0.988042 0.71080190E+01 0.68367438E+02 1.688328 1.595692 -0.997976 2.397356 0.997731 3.658588 10.443549 0.474051 1.343324 -0.694048 -0.027260 -0.034387 0.001443 0.043905 0.005597 0.000364 -0.001591 0.004190 -0.035030 -0.011887 0.000057 0.011830 1.722738 1.712656 0.398815 0.012165 2.116868 0.035307 1.338689 0.000034 46 H -0.116703 7.098100 9.604131 0.122183 0.897815 0.65323704E+01 0.61738098E+02 1.607232 1.550054 -1.022045 2.400400 0.997180 3.557627 10.184805 0.469861 1.379286 -0.687021 -0.031522 0.001784 -0.000482 0.031576 0.000850 -0.000041 -0.000318 0.002489 -0.042931 -0.014315 0.005653 0.008663 1.614667 2.085387 -0.061460 0.024916 1.480526 -0.004282 1.278088 0.000078 47 H 10.312441 -3.407199 9.726127 0.137580 0.990605 0.71564938E+01 0.67799523E+02 1.604075 1.539357 -0.775151 2.528886 0.999791 3.138705 8.416130 0.520679 1.241680 -0.719854 0.023014 0.029975 0.002717 0.037888 0.001899 0.000338 0.000629 0.001052 -0.055659 -0.018570 0.007310 0.011261 1.613449 1.607705 0.342969 0.025255 1.912457 0.051725 1.320185 0.000139 48 H 4.373810 6.630257 9.718503 0.096627 1.150876 0.83660436E+01 0.82125362E+02 1.747635 1.641314 -0.851614 2.474389 0.999010 3.338499 9.008451 0.516719 1.207521 -0.727441 0.048534 -0.003340 0.002129 0.048695 0.004718 0.002410 -0.000047 0.012758 -0.059127 -0.019875 0.001949 0.017926 1.787469 2.420020 -0.283056 -0.017099 1.540307 0.031313 1.402079 0.000192 49 H 9.111105 3.711266 10.496227 0.165759 0.837271 0.61361595E+01 0.56635814E+02 1.501185 1.474788 -0.785558 2.526192 0.999745 3.204237 8.829957 0.499250 1.329210 -0.699004 0.002664 -0.013142 -0.007620 0.015423 0.001026 -0.003353 0.003074 -0.003578 0.000263 -0.005417 0.000994 0.004423 1.499877 1.297674 0.123931 0.020298 1.895425 0.049583 1.306533 -0.000051 50 H 8.347759 5.049567 10.789017 0.158007 1.034056 0.78223029E+01 0.75810016E+02 1.655329 1.607854 -0.922032 2.452386 0.999029 3.244266 8.812264 0.509946 1.239339 -0.719851 -0.011257 0.007805 -0.004810 0.014518 -0.003672 0.001812 -0.003709 0.001844 -0.010248 -0.005590 -0.001290 0.006880 1.657168 2.074550 -0.201500 -0.056723 1.425075 0.032669 1.471879 0.000029 51 H -3.812680 4.784459 11.446270 0.148609 0.939707 0.67652518E+01 0.63716184E+02 1.586969 1.517879 -0.999891 2.402849 0.998695 3.362467 9.232399 0.509235 1.277090 -0.709003 0.007578 0.004073 0.004102 0.009531 0.003691 -0.002655 0.000477 0.000057 0.002851 -0.005025 0.000886 0.004139 1.617557 1.555223 0.071860 0.451881 1.285849 0.026173 2.011600 -0.000046 52 H -1.792485 5.042929 8.603765 0.146425 0.906935 0.68711709E+01 0.65493391E+02 1.600237 1.573170 -0.937037 2.438054 0.998351 3.470866 9.844054 0.475760 1.350678 -0.693508 0.001502 0.008923 -0.007013 0.011448 -0.000432 -0.000909 -0.003114 -0.002594 -0.000997 -0.003157 -0.000658 0.003815 1.599454 1.661802 0.248930 -0.227336 1.565186 -0.221554 1.571374 -0.000035 53 H -2.542247 3.680116 8.798958 0.156483 0.882930 0.66375851E+01 0.63250729E+02 1.614677 1.578110 -1.356430 2.248402 0.993660 3.659802 10.666960 0.456831 1.407005 -0.680725 -0.008048 -0.011836 -0.004237 0.014927 0.003619 -0.000305 0.002232 0.000294 -0.004374 -0.004201 -0.000460 0.004660 1.618272 1.356981 0.099187 0.079151 2.042310 0.343426 1.455525 0.000005 54 H -1.873834 4.389653 10.026542 0.157443 0.838501 0.61535279E+01 0.57003023E+02 1.516258 1.487120 -0.766915 2.526986 0.999571 3.307501 9.218910 0.490606 1.347719 -0.694554 -0.000400 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2.576322 11.199742 0.049260 205 O 8.460302 6.750641 3.710202 -0.575844 33.725940 0.53116261E+03 0.12740864E+05 8.263428 7.118107 0.382626 2.163866 0.996760 28.070759 73.905107 0.713842 0.357711 -1.139070 0.019204 -0.013781 0.003819 0.023944 0.001668 0.062722 -0.011267 -0.059676 0.103773 -0.081628 0.011590 0.070038 9.074913 7.871253 -0.579882 1.875641 6.881572 -2.326990 12.471915 0.034818 206 O -3.085943 6.146846 4.324756 -0.566771 34.408344 0.55056770E+03 0.13273227E+05 8.278330 7.202163 0.674776 2.266677 0.997305 27.524745 71.727107 0.719108 0.353302 -1.147093 -0.020942 0.004672 -0.007152 0.022617 0.006189 -0.036842 0.053661 0.045310 -0.108584 -0.085246 0.024712 0.060533 8.992974 12.006480 1.200928 -1.766082 5.878675 -0.690869 9.093766 0.037331 207 O 4.947355 4.196692 8.268276 -0.578797 45.998987 0.65365373E+03 0.16517845E+05 10.226932 7.970444 0.008897 2.044399 0.995117 28.621882 77.406251 0.665046 0.364459 -1.133489 0.020872 -0.000166 -0.013533 0.024876 -0.044686 -0.034073 -0.014168 -0.043322 0.113198 -0.079826 0.029124 0.050703 12.004800 12.773423 0.367768 -6.842928 7.186391 -1.173337 16.054585 0.056615 208 O 5.036851 3.755939 6.061674 -0.543296 38.370828 0.57597384E+03 0.14086075E+05 9.021512 7.456722 0.175649 2.120816 0.994372 27.409668 72.660345 0.691822 0.362013 -1.136660 -0.000760 0.010760 0.016390 0.019621 -0.012749 0.055036 0.016560 -0.077987 0.022110 -0.081443 0.033487 0.047956 10.024194 11.017666 1.995147 3.905014 7.840849 2.580754 11.214067 0.049309 209 O 1.681191 2.544793 3.914545 -0.575181 33.710432 0.53084408E+03 0.12731475E+05 8.261998 7.116849 0.390295 2.166457 0.996774 28.057807 73.869003 0.713764 0.357800 -1.138986 0.019610 0.013991 -0.003861 0.024397 -0.001683 -0.062884 -0.011122 -0.059311 0.104179 -0.081639 0.011389 0.070250 9.073503 7.870152 0.579754 -1.875174 6.880628 -2.326832 12.469729 0.034771 210 O 3.693239 3.148588 3.299991 -0.566427 34.395414 0.55032135E+03 0.13266115E+05 8.277402 7.201619 0.676003 2.267353 0.997306 27.515275 71.704761 0.718958 0.353407 -1.146981 -0.021355 -0.004586 0.006890 0.022903 -0.006583 0.037412 0.053722 0.046579 -0.107270 -0.085603 0.024512 0.061090 8.991770 12.003713 -1.200755 1.766047 5.878164 -0.690810 9.093432 0.037316 211 O -1.831772 -0.601374 14.605965 -0.578164 45.957635 0.65296464E+03 0.16496045E+05 10.221219 7.966497 0.017774 2.047274 0.995091 28.606851 77.354758 0.665180 0.364482 -1.133474 0.021361 0.000250 0.014132 0.025614 0.044872 0.034523 -0.013357 -0.043001 0.113005 -0.079865 0.028691 0.051174 11.997429 12.764528 -0.367551 6.838186 7.182854 -1.173024 16.044905 0.056570 212 O -1.742300 5.539495 1.563073 -0.543612 38.323416 0.57514100E+03 0.14059469E+05 9.010714 7.448747 0.175005 2.120938 0.994484 27.396764 72.590632 0.692609 0.361762 -1.136950 -0.000541 -0.010283 -0.015822 0.018878 0.013034 -0.055148 0.016152 -0.078412 0.021565 -0.081674 0.034135 0.047539 10.011236 11.002773 -1.991372 -3.898784 7.831197 2.576321 11.199739 0.049260 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 19.617287 The total net atomic charge of the unit cell is -0.000001 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= 27136 The rms potential error without charges in kcal/mol is= 2.70398 The rms potential error with partial charges in kcal/mol is= 0.35000 The RRMSE value at monopole order= 0.12944 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.36314 The RRMSE value at monopole order with cloud penetration is= 0.13430 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.16016 The RRMSE value at dipole order= 0.05923 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.14990 The RRMSE value at dipole order with cloud penetration= 0.05544 ****************************************************** 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.