180 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.579200 0.000000 0.000000 }, { 0.000000 13.895800 0.000000 }, { -5.328641 0.000000 20.051853 }] Mg 4.436377 1.861342 0.993168 1.470117 Mg 7.803183 0.597380 1.036681 1.433419 Mg 6.478503 8.809242 9.032758 1.470117 Mg 3.111697 7.545280 8.989246 1.433419 Mg 3.814182 12.034458 19.058685 1.470117 Mg 0.447376 13.298420 19.015172 1.433419 Mg 1.772056 5.086558 11.019095 1.470117 Mg 5.138862 6.350520 11.062607 1.433419 P 2.618304 0.514839 3.639411 0.851384 P 8.296576 7.462739 6.386515 0.851384 P 5.632255 13.380961 16.412442 0.851384 P -0.046017 6.433061 13.665338 0.851384 H 5.489978 13.531730 1.461780 0.397655 H 3.381564 3.226605 3.872013 0.103463 H 3.437901 4.796830 5.586446 0.116738 H 1.739509 2.144122 8.088918 0.116252 H 1.655240 0.558611 6.382505 0.109915 H 0.053559 1.825908 3.922142 0.107024 H 11.567574 1.614692 2.853379 0.121921 H 12.985373 12.427014 0.711841 0.118346 H 1.500683 12.654905 1.726465 0.113334 H 1.192249 12.043490 4.650025 0.106095 H 1.821183 10.264827 6.013551 0.120779 H 5.609608 11.664135 6.085737 0.113700 H 5.015757 13.351085 4.625962 0.119410 H 5.424902 6.583830 8.564146 0.397655 H 7.533316 10.174505 6.153914 0.103463 H 7.476979 11.744730 4.439480 0.116738 H 9.175370 9.092022 1.937009 0.116252 H 9.259639 7.506511 3.643422 0.109915 H 10.861320 8.773808 6.103784 0.107024 H -0.652695 8.562592 7.172548 0.121921 H -2.070494 5.479114 9.314086 0.118346 H 9.414197 5.707005 8.299462 0.113334 H 9.722630 5.095590 5.375902 0.106095 H 9.093696 3.316927 4.012376 0.120779 H 5.305272 4.716235 3.940189 0.113700 H 5.899123 6.403185 5.399964 0.119410 H 2.760581 0.364070 18.590073 0.397655 H 4.868995 10.669195 16.179840 0.103463 H 4.812658 9.098970 14.465407 0.116738 H 6.511050 11.751678 11.962935 0.116252 H 6.595319 13.337189 13.669348 0.109915 H 8.197000 12.069892 16.129711 0.107024 H -3.317015 12.281108 17.198474 0.121921 H -4.734814 1.468786 19.340012 0.118346 H 6.749876 1.240895 18.325388 0.113334 H 7.058310 1.852310 15.401828 0.106095 H 6.429376 3.630973 14.038302 0.120779 H 2.640951 2.231665 13.966116 0.113700 H 3.234802 0.544715 15.425891 0.119410 H 2.825657 7.311970 11.487707 0.397655 H 0.717243 3.721295 13.897939 0.103463 H 0.773580 2.151070 15.612373 0.116738 H -0.924811 4.803778 18.114844 0.116252 H -1.009080 6.389289 16.408431 0.109915 H -2.610761 5.121992 13.948069 0.107024 H 8.903254 5.333208 12.879305 0.121921 H 10.321053 8.416686 10.737767 0.118346 H -1.163638 8.188795 11.752391 0.113334 H -1.472071 8.800210 14.675951 0.106095 H -0.843137 10.578873 16.039477 0.120779 H 2.945287 9.179565 16.111664 0.113700 H 2.351436 7.492615 14.651889 0.119410 C 2.540025 1.745312 4.959024 -0.141325 C 3.051946 2.997324 4.734242 -0.086830 C 3.090324 3.928343 5.754882 -0.097787 C 2.625057 3.604571 7.025367 -0.007708 C 2.085714 2.362286 7.230698 -0.090217 C 2.030560 1.415982 6.222090 -0.095732 C 2.711023 4.606458 8.153083 0.630457 C 0.977383 0.318214 2.929175 -0.146381 C -0.068805 1.157520 3.258426 -0.097552 C 12.282013 1.031068 2.622782 -0.094335 C 12.094625 0.070869 1.672325 -0.010905 C 13.125287 13.110687 1.355505 -0.095570 C 0.788186 13.235749 1.965082 -0.078751 C 10.734026 13.811036 0.992567 0.644664 C 3.027487 12.885575 4.519688 -0.143612 C 2.096176 11.961505 4.932756 -0.096652 C 2.466506 10.912372 5.756887 -0.095727 C 3.770829 10.799816 6.214069 -0.006953 C 4.710477 11.730834 5.784960 -0.092808 C 4.354689 12.742449 4.936766 -0.085701 C 4.157212 9.724281 7.202626 0.628131 C 8.374855 8.693212 5.066903 -0.141325 C 7.862934 9.945224 5.291684 -0.086830 C 7.824556 10.876243 4.271045 -0.097787 C 8.289823 10.552471 3.000559 -0.007708 C 8.829166 9.310186 2.795228 -0.090217 C 8.884320 8.363882 3.803837 -0.095732 C 8.203856 11.554358 1.872843 0.630457 C 9.937497 7.266114 7.096752 -0.146381 C 10.983685 8.105420 6.767500 -0.097552 C -1.367134 7.978968 7.403144 -0.094335 C -1.179745 7.018769 8.353602 -0.010905 C -2.210408 6.162787 8.670421 -0.095570 C 10.126694 6.287849 8.060845 -0.078751 C 0.180853 6.863136 9.033360 0.644663 C 7.887392 5.937675 5.506239 -0.143612 C 8.818704 5.013605 5.093171 -0.096652 C 8.448374 3.964472 4.269040 -0.095727 C 7.144051 3.851916 3.811857 -0.006953 C 6.204403 4.782934 4.240967 -0.092808 C 6.560191 5.794549 5.089160 -0.085701 C 6.757667 2.776381 2.823301 0.628130 C 5.710534 12.150488 15.092829 -0.141325 C 5.198613 10.898476 15.317611 -0.086830 C 5.160235 9.967457 14.296971 -0.097787 C 5.625502 10.291229 13.026486 -0.007708 C 6.164845 11.533514 12.821155 -0.090217 C 6.219999 12.479818 13.829763 -0.095732 C 5.539536 9.289342 11.898770 0.630457 C 7.273176 13.577586 17.122678 -0.146381 C 8.319364 12.738280 16.793427 -0.097552 C -4.031454 12.864732 17.429071 -0.094335 C -3.844066 13.824931 18.379528 -0.010905 C -4.874728 0.785113 18.696348 -0.095570 C 7.462373 0.660050 18.086771 -0.078751 C -2.483467 0.084764 19.059286 0.644663 C 5.223072 1.010225 15.532165 -0.143612 C 6.154383 1.934295 15.119097 -0.096652 C 5.784053 2.983428 14.294966 -0.095727 C 4.479730 3.095984 13.837784 -0.006953 C 3.540082 2.164966 14.266893 -0.092808 C 3.895870 1.153351 15.115087 -0.085701 C 4.093347 4.171519 12.849227 0.628131 C -0.124296 5.202588 14.984950 -0.141325 C 0.387625 3.950576 14.760169 -0.086830 C 0.426003 3.019557 15.780808 -0.097787 C -0.039264 3.343329 17.051294 -0.007708 C -0.578607 4.585614 17.256625 -0.090217 C -0.633761 5.531918 16.248016 -0.095732 C 0.046703 2.341442 18.179010 0.630457 C -1.686938 6.629686 12.955101 -0.146381 C -2.733126 5.790380 13.284353 -0.097552 C 9.617693 5.916832 12.648709 -0.094335 C 9.430304 6.877031 11.698251 -0.010905 C 10.460967 7.733013 11.381432 -0.095570 C -1.876135 7.607950 11.991008 -0.078751 C 8.069706 7.032664 11.018493 0.644663 C 0.363167 7.958125 14.545614 -0.143612 C -0.568145 8.882195 14.958682 -0.096652 C -0.197815 9.931328 15.782813 -0.095727 C 1.106508 10.043884 16.239996 -0.006953 C 2.046156 9.112866 15.810886 -0.092808 C 1.690368 8.101251 14.962693 -0.085701 C 1.492892 11.119419 17.228552 0.628131 O 3.660550 0.865708 2.638222 -0.732908 O 2.952488 5.793159 7.872959 -0.633458 O 2.541135 4.127053 9.318698 -0.690323 O 10.608644 12.820265 0.227789 -0.690133 O 9.878094 0.775386 1.244619 -0.654376 O 3.371488 8.741848 7.323338 -0.640349 O 5.234523 9.925770 7.814007 -0.666382 O 5.762385 0.330720 0.797462 -1.150328 O 7.254330 7.813608 7.387704 -0.732908 O 7.962391 12.741059 2.152967 -0.633458 O 8.373744 11.074953 0.707229 -0.690323 O 0.306235 5.872365 9.798137 -0.690133 O 1.036786 7.723286 8.781308 -0.654376 O 7.543391 1.793948 2.702589 -0.640349 O 5.680356 2.977870 2.211920 -0.666382 O 5.152495 7.278620 9.228464 -1.150328 O 4.590009 13.030092 17.413631 -0.732908 O 5.298071 8.102641 12.178894 -0.633458 O 5.709424 9.768747 10.733155 -0.690323 O -2.358085 1.075535 19.824064 -0.690133 O -1.627535 13.120414 18.807234 -0.654376 O 4.879071 5.153952 12.728515 -0.640349 O 3.016036 3.970030 12.237846 -0.666382 O 2.488174 13.565080 19.254391 -1.150328 O 0.996229 6.082192 12.664149 -0.732908 O 0.288168 1.154741 17.898886 -0.633458 O -0.123185 2.820847 19.344624 -0.690323 O 7.944324 8.023435 10.253716 -0.690133 O 7.213773 6.172514 11.270545 -0.654376 O 0.707168 12.101852 17.349264 -0.640349 O 2.570203 10.917930 17.839933 -0.666382 O 3.098064 6.617180 10.823389 -1.150328 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 Mg 4.436377 1.861342 0.993168 1.470117 28.233423 0.38655501E+03 0.89146887E+04 10.707466 8.687329 -1.153456 1.780762 0.999533 17.875949 52.611144 0.362759 0.732137 -0.914867 -0.044284 0.054037 0.017222 0.071956 -0.095627 -0.014975 0.002160 -0.052966 -0.205998 -0.077883 -0.056251 0.134134 13.383270 12.551746 2.639113 0.158109 9.437679 -0.055430 18.160385 0.000001 2 Mg 7.803183 0.597380 1.036681 1.433419 26.695896 0.40892342E+03 0.95903588E+04 10.378628 8.949119 -1.104902 1.779072 0.999368 18.798823 56.295858 0.355601 0.734429 -0.911651 -0.014431 0.048164 -0.028742 0.057915 0.008766 0.028009 -0.065614 -0.091616 0.012572 -0.074296 -0.018871 0.093167 12.310664 14.797515 -1.974053 -0.185523 10.771320 2.068855 11.363156 0.000000 3 Mg 6.478503 8.809242 9.032758 1.470117 28.233420 0.38655501E+03 0.89146885E+04 10.707465 8.687329 -1.153456 1.780762 0.999533 17.875949 52.611141 0.362759 0.732137 -0.914867 0.044284 0.054037 -0.017222 0.071956 0.095627 -0.014975 -0.002160 -0.052966 -0.205998 -0.077883 -0.056251 0.134134 13.383268 12.551747 -2.639113 0.158107 9.437678 0.055432 18.160379 0.000001 4 Mg 3.111697 7.545280 8.989246 1.433419 26.695900 0.40892347E+03 0.95903600E+04 10.378629 8.949119 -1.104902 1.779072 0.999368 18.798824 56.295860 0.355601 0.734429 -0.911651 0.014431 0.048164 0.028742 0.057915 -0.008766 0.028009 0.065614 -0.091616 0.012572 -0.074296 -0.018871 0.093167 12.310665 14.797520 1.974054 -0.185523 10.771317 -2.068856 11.363158 0.000000 5 Mg 3.814182 12.034458 19.058685 1.470117 28.233425 0.38655506E+03 0.89146900E+04 10.707467 8.687330 -1.153456 1.780762 0.999533 17.875950 52.611147 0.362759 0.732137 -0.914867 0.044284 -0.054037 -0.017222 0.071956 -0.095627 -0.014975 0.002160 -0.052966 -0.205998 -0.077883 -0.056251 0.134134 13.383270 12.551747 2.639113 0.158109 9.437679 -0.055430 18.160385 0.000001 6 Mg 0.447376 13.298420 19.015172 1.433419 26.695897 0.40892344E+03 0.95903592E+04 10.378629 8.949119 -1.104902 1.779072 0.999368 18.798823 56.295859 0.355601 0.734429 -0.911651 0.014431 -0.048164 0.028742 0.057915 0.008766 0.028009 -0.065614 -0.091616 0.012572 -0.074296 -0.018871 0.093167 12.310664 14.797516 -1.974053 -0.185523 10.771320 2.068855 11.363156 0.000000 7 Mg 1.772056 5.086558 11.019095 1.470117 28.233421 0.38655502E+03 0.89146888E+04 10.707465 8.687329 -1.153456 1.780762 0.999533 17.875949 52.611142 0.362759 0.732137 -0.914867 -0.044284 -0.054037 0.017222 0.071956 0.095627 -0.014975 -0.002160 -0.052966 -0.205998 -0.077883 -0.056251 0.134134 13.383268 12.551748 -2.639113 0.158107 9.437678 0.055432 18.160379 0.000001 8 Mg 5.138862 6.350520 11.062607 1.433419 26.695898 0.40892344E+03 0.95903592E+04 10.378629 8.949119 -1.104902 1.779072 0.999368 18.798823 56.295858 0.355601 0.734429 -0.911651 -0.014431 -0.048164 -0.028742 0.057915 -0.008766 0.028009 0.065614 -0.091616 0.012572 -0.074296 -0.018871 0.093167 12.310665 14.797520 1.974053 -0.185524 10.771317 -2.068856 11.363158 0.000000 9 P 2.618304 0.514839 3.639411 0.851384 114.969307 0.19583191E+04 0.65256301E+05 18.354615 13.468928 0.044795 1.795600 0.998719 54.883280 171.731171 0.529119 0.347387 -1.144529 0.094864 0.023141 -0.085203 0.129593 0.001739 -0.001511 0.015980 0.028831 -0.026489 -0.025526 0.006575 0.018951 23.853611 23.753572 0.511903 2.852985 20.801284 0.144571 27.005976 -0.000000 10 P 8.296576 7.462739 6.386515 0.851384 114.969308 0.19583188E+04 0.65256286E+05 18.354615 13.468927 0.044795 1.795600 0.998719 54.883280 171.731172 0.529119 0.347387 -1.144529 -0.094864 0.023141 0.085203 0.129593 -0.001739 -0.001511 -0.015980 0.028831 -0.026489 -0.025526 0.006575 0.018951 23.853614 23.753569 -0.511896 2.852994 20.801298 -0.144579 27.005977 -0.000000 11 P 5.632255 13.380961 16.412442 0.851384 114.969316 0.19583192E+04 0.65256304E+05 18.354616 13.468928 0.044795 1.795600 0.998719 54.883281 171.731173 0.529119 0.347387 -1.144529 -0.094864 -0.023141 0.085203 0.129593 0.001739 -0.001511 0.015980 0.028831 -0.026489 -0.025526 0.006575 0.018951 23.853612 23.753574 0.511903 2.852988 20.801284 0.144572 27.005978 0.000000 12 P -0.046017 6.433061 13.665338 0.851384 114.969313 0.19583188E+04 0.65256286E+05 18.354616 13.468927 0.044795 1.795600 0.998719 54.883280 171.731173 0.529119 0.347387 -1.144529 0.094864 -0.023141 -0.085203 0.129593 -0.001739 -0.001511 -0.015981 0.028831 -0.026489 -0.025526 0.006575 0.018951 23.853616 23.753571 -0.511896 2.852996 20.801298 -0.144580 27.005980 0.000000 13 H 5.489978 13.531730 1.461780 0.397655 0.837914 0.64303085E+01 0.61513077E+02 1.642868 1.623885 -1.761486 2.156995 0.998498 3.030329 9.197143 0.416352 1.537836 -0.657950 -0.009005 -0.018418 0.022931 0.030760 0.007317 -0.003460 -0.007281 -0.017036 0.003001 -0.011780 -0.003477 0.015257 1.681860 1.650199 0.013060 -0.143007 1.601054 -0.225245 1.794328 0.000000 14 H 3.381564 3.226605 3.872013 0.103463 1.330003 0.99594545E+01 0.10235360E+03 1.924887 1.788421 -1.242684 2.272583 0.995790 3.663879 10.190637 0.494884 1.204301 -0.726283 0.015001 0.012768 -0.033315 0.038703 0.005638 -0.002229 -0.007174 -0.019085 0.022201 -0.014787 -0.000113 0.014901 1.995609 1.790452 0.170167 -0.436993 1.676166 -0.028111 2.520209 -0.000000 15 H 3.437901 4.796830 5.586446 0.116738 1.214833 0.89789089E+01 0.89815948E+02 1.811644 1.699722 -1.063044 2.373972 0.996820 3.452191 9.438501 0.507473 1.206600 -0.726747 0.012569 0.038961 -0.009611 0.042051 0.010632 -0.004668 -0.008964 -0.022303 0.007476 -0.016717 -0.003244 0.019961 1.862596 1.682373 0.400112 -0.140213 2.322897 0.018582 1.582518 0.000000 16 H 1.739509 2.144122 8.088918 0.116252 1.244635 0.92620887E+01 0.92302108E+02 1.765687 1.669351 -1.032576 2.383330 0.997945 3.316935 8.717741 0.544736 1.128282 -0.747598 -0.013935 -0.011013 0.036149 0.040277 0.008976 -0.010289 -0.007245 -0.014627 0.010239 -0.015896 -0.002618 0.018514 1.791750 1.483506 0.079020 -0.299233 1.583582 -0.002303 2.308163 -0.000000 17 H 1.655240 0.558611 6.382505 0.109915 1.274264 0.94783957E+01 0.95824661E+02 1.855777 1.735607 -0.994201 2.399741 0.998022 3.448534 9.388930 0.508352 1.191789 -0.731122 -0.016524 -0.035175 0.014055 0.041326 0.010776 -0.007612 -0.005309 -0.012559 0.020791 -0.016687 0.000044 0.016642 1.918416 1.574532 0.326701 -0.041241 2.595045 0.032306 1.585671 -0.000001 18 H 0.053559 1.825908 3.922142 0.107024 1.270008 0.93381528E+01 0.93949214E+02 1.835691 1.709265 -1.081103 2.352326 0.997544 3.477626 9.410286 0.518901 1.173246 -0.734825 -0.003656 0.031237 0.027316 0.041657 -0.008349 -0.001635 0.016106 -0.006185 -0.013480 -0.017321 -0.002806 0.020127 1.899045 1.708814 0.154128 0.299756 1.924726 0.598755 2.063596 -0.000000 19 H 11.567574 1.614692 2.853379 0.121921 1.113183 0.78979051E+01 0.76166160E+02 1.677342 1.568753 -0.967366 2.418888 0.998595 3.280575 8.678461 0.543535 1.168499 -0.735900 -0.030232 0.023704 0.010941 0.039945 -0.007182 -0.001665 0.013733 -0.001095 -0.012694 -0.015562 -0.000882 0.016444 1.726487 2.103544 -0.441597 -0.099736 1.658606 0.193433 1.417311 -0.000000 20 H 12.985373 12.427014 0.711841 0.118346 1.293022 0.10041952E+02 0.10308453E+03 1.883358 1.795988 -1.058887 2.375213 0.997210 3.470576 9.547337 0.495349 1.204536 -0.728572 -0.004710 -0.030256 -0.027388 0.041082 -0.007470 -0.000201 0.014389 -0.010763 -0.009747 -0.015089 -0.003813 0.018903 1.910259 1.771897 0.140975 0.203137 1.875629 0.432004 2.083251 -0.000001 21 H 1.500683 12.654905 1.726465 0.113334 1.266143 0.97120773E+01 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0.13247504E+05 8.887329 7.165247 0.478213 2.183463 0.997591 28.635087 74.955699 0.724212 0.350590 -1.147840 0.061993 -0.024729 0.040319 0.077976 -0.006955 -0.003592 0.071284 0.072867 0.061073 -0.092016 0.025255 0.066760 10.415664 12.287123 -2.073384 4.802198 7.780528 -2.832581 11.179339 0.000000 172 O 2.488174 13.565080 19.254391 -1.150328 57.106490 0.12037158E+04 0.35204079E+05 11.385987 10.293317 -0.010678 1.928707 0.997695 37.365447 106.422481 0.634482 0.330079 -1.169515 -0.017668 -0.044024 -0.004134 0.047617 0.047922 -0.058799 -0.081074 -0.081389 0.095000 -0.086768 -0.051949 0.138717 13.055958 15.354287 -1.809366 -1.221810 9.829149 0.156866 13.984439 0.000000 173 O 0.996229 6.082192 12.664149 -0.732908 50.712869 0.75829409E+03 0.19803635E+05 11.042747 8.551222 0.078819 2.047453 0.996278 30.092764 81.609906 0.648558 0.361618 -1.140481 0.016381 0.045048 0.044249 0.065235 0.001001 -0.019615 -0.013975 0.047534 -0.012610 -0.030972 -0.005484 0.036456 13.742313 14.512603 -2.500706 -7.763065 8.285349 2.585887 18.428987 0.000000 174 O 0.288168 1.154741 17.898886 -0.633458 38.382452 0.58547323E+03 0.14380245E+05 9.067532 7.506759 0.276775 2.128213 0.996230 28.551081 75.904174 0.690904 0.360935 -1.137257 -0.021478 0.049255 -0.021132 0.057740 0.008352 0.012247 0.043315 0.050473 -0.230864 -0.094819 0.026640 0.068179 10.528544 6.841106 -2.073736 -0.164739 17.058728 -2.581468 7.685797 0.000000 175 O -0.123185 2.820847 19.344624 -0.690323 37.709735 0.56491119E+03 0.13720610E+05 8.874194 7.241273 0.523019 2.183994 0.998566 29.205220 76.639994 0.724489 0.348081 -1.150217 0.039125 0.016082 -0.063366 0.076188 0.003101 0.008762 0.053462 0.095922 0.052553 -0.084700 0.032630 0.052069 10.555255 5.908394 0.357461 -1.519274 7.562286 -1.775103 18.195086 0.000001 176 O 7.944324 8.023435 10.253716 -0.690133 38.212880 0.60539026E+03 0.14988484E+05 9.027860 7.574474 0.375905 2.139729 0.997298 29.460210 78.534075 0.696118 0.355386 -1.142115 0.039217 -0.045627 0.055534 0.081876 -0.026223 -0.040869 0.006943 -0.108862 0.126709 -0.092573 0.029569 0.063004 10.397775 11.010676 -2.981935 3.371462 8.647129 -3.646672 11.535521 -0.000000 177 O 7.213773 6.172514 11.270545 -0.654376 35.696640 0.51641721E+03 0.12292259E+05 8.584550 6.948454 0.445770 2.170584 0.998317 28.566612 74.762227 0.733953 0.350596 -1.145554 0.065303 0.019946 0.023081 0.072076 0.035991 -0.058791 0.036680 -0.042201 0.066833 -0.094086 0.030444 0.063642 10.157377 16.683059 3.559297 -0.550082 7.760577 -1.001397 6.028494 -0.000000 178 O 0.707168 12.101852 17.349264 -0.640349 38.815509 0.52638712E+03 0.12557906E+05 9.083544 7.012121 0.588905 2.230933 0.997684 28.083228 72.976612 0.732942 0.350288 -1.148699 0.021164 -0.017086 -0.070836 0.075878 -0.030766 -0.049289 -0.041670 -0.018895 -0.129369 -0.093372 0.039095 0.054277 11.136411 9.138597 -4.542731 -1.807623 15.648886 5.259041 8.621749 0.000000 179 O 2.570203 10.917930 17.839933 -0.666382 37.645665 0.54915350E+03 0.13247505E+05 8.887331 7.165248 0.478213 2.183463 0.997591 28.635086 74.955700 0.724212 0.350590 -1.147840 -0.061993 -0.024729 -0.040319 0.077976 0.006955 -0.003592 -0.071284 0.072867 0.061073 -0.092016 0.025255 0.066760 10.415667 12.287126 2.073387 4.802200 7.780531 2.832584 11.179343 0.000000 180 O 3.098064 6.617180 10.823389 -1.150328 57.106489 0.12037158E+04 0.35204078E+05 11.385986 10.293317 -0.010678 1.928707 0.997695 37.365447 106.422480 0.634482 0.330079 -1.169515 0.017668 -0.044024 0.004134 0.047617 -0.047922 -0.058799 0.081074 -0.081389 0.095000 -0.086768 -0.051949 0.138717 13.055958 15.354288 1.809364 -1.221811 9.829149 -0.156867 13.984437 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000019 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= 309748 The rms potential error without charges in kcal/mol is= 3.74341 The rms potential error with partial charges in kcal/mol is= 0.62958 The RRMSE value at monopole order= 0.16818 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62221 The RRMSE value at monopole order with cloud penetration is= 0.16621 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32297 The RRMSE value at dipole order= 0.08628 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30914 The RRMSE value at dipole order with cloud penetration= 0.08258 ****************************************************** 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.