168 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.805000 0.000000 0.000000 }, { 0.000000 17.747000 0.000000 }, { 0.000000 -4.851937 20.800615 }] Mg 0.964714 0.497021 14.745140 1.374116 Mg 7.541124 9.372707 19.519089 1.406886 Mg 1.101003 1.101719 18.269804 1.521767 Mg 5.867214 9.972074 16.455783 1.374116 Mg 2.638624 1.096388 11.681833 1.406886 Mg 6.003503 9.367375 12.931118 1.521767 Mg 8.840286 12.398042 6.055475 1.374116 Mg 2.263876 3.522356 1.281526 1.406886 Mg 8.703997 11.793344 2.530811 1.521767 Mg 3.937786 2.922989 4.344832 1.374116 Mg 7.166376 11.798675 9.118782 1.406886 Mg 3.801497 3.527688 7.869497 1.521767 H 0.084323 13.105797 19.334172 0.130362 H 0.868723 -2.397491 18.753834 0.118459 H 7.516513 6.564309 14.418986 0.114642 H 8.242083 4.249657 14.063296 0.133480 H 5.471190 1.076025 12.619733 0.134235 H 7.732223 0.778836 13.482959 0.148281 H 4.986823 -2.636702 11.866751 0.130362 H 5.771223 12.866585 12.447088 0.118459 H 2.614013 3.904785 16.781936 0.114642 H 3.339583 6.219437 17.137627 0.133480 H 0.568690 9.393069 18.581189 0.134235 H 2.829723 9.690258 17.717964 0.148281 H 9.720677 -0.210734 1.466443 0.130362 H 8.936277 15.292554 2.046781 0.118459 H 2.288487 6.330754 6.381629 0.114642 H 1.562917 8.645406 6.737319 0.133480 H 4.333810 11.819038 8.180882 0.134235 H 2.072777 12.116227 7.317656 0.148281 H 4.818177 15.531765 8.933864 0.130362 H 4.033777 0.028478 8.353527 0.118459 H 7.190987 8.990278 4.018679 0.114642 H 6.465417 6.675626 3.662988 0.133480 H 9.236310 3.501994 2.219426 0.134235 H 6.975277 3.204805 3.082651 0.148281 C 0.152958 1.531626 11.906688 0.635441 C 5.074087 2.201082 10.024232 0.660419 C 9.611842 -4.180204 18.575157 -0.123225 C 8.036178 11.733320 17.698827 0.662402 C 0.011766 -1.187073 16.331811 0.647827 C 7.880278 7.818417 16.925460 0.662631 C 8.490149 1.603177 11.796237 -0.107728 C 8.260712 6.514961 16.308930 -0.108022 C 9.557914 2.822028 16.124637 0.689602 C 8.722528 13.061084 17.673243 -0.115006 C 8.995107 4.185259 15.949288 -0.122580 C 9.512811 -2.429932 17.076057 -0.119642 C 6.220292 1.878181 10.906386 -0.131869 C 0.262774 -2.884047 18.241515 -0.117932 C 7.953816 6.055652 15.062765 -0.129127 C 8.375431 4.715596 14.857255 -0.108900 C 6.237941 1.320006 12.152759 -0.092796 C 7.542006 1.154448 12.654054 -0.090192 C 5.055458 8.937469 19.294234 0.635441 C 0.171587 13.119949 0.376075 0.660419 C 4.709341 14.649299 12.625765 -0.123225 C 3.133678 -1.264226 13.502095 0.662402 C 4.914266 11.656167 14.869112 0.647827 C 2.977778 2.650677 14.275462 0.662631 C 3.587649 8.865918 19.404686 -0.107728 C 3.358212 3.954134 14.891992 -0.108022 C 4.655414 7.647066 15.076286 0.689602 C 3.820028 -2.591990 13.527680 -0.115007 C 4.092607 6.283836 15.251635 -0.122580 C 4.610311 12.899026 14.124866 -0.119642 C 1.317792 8.590913 20.294536 -0.131869 C 5.165274 13.353142 12.959407 -0.117932 C 3.051316 4.413442 16.138157 -0.129127 C 3.472931 5.753498 16.343667 -0.108900 C 1.335441 9.149089 19.048163 -0.092796 C 2.639506 9.314647 18.546868 -0.090192 C 9.652042 11.363437 8.893927 0.635441 C 4.730912 10.693981 10.776383 0.660419 C 0.193158 17.075267 2.225458 -0.123225 C 1.768822 1.161743 3.101788 0.662402 C -0.011766 14.082136 4.468804 0.647827 C 1.924721 5.076646 3.875155 0.662631 C 1.314850 11.291886 9.004378 -0.107728 C 1.544287 6.380102 4.491685 -0.108022 C 0.247086 10.073035 4.675978 0.689602 C 1.082472 -0.166021 3.127372 -0.115007 C 0.809893 8.709804 4.851327 -0.122580 C 0.292189 15.324995 3.724558 -0.119642 C 3.584708 11.016882 9.894229 -0.131869 C 9.542226 15.779110 2.559100 -0.117932 C 1.851184 6.839411 5.737850 -0.129127 C 1.429569 8.179467 5.943360 -0.108900 C 3.567059 11.575057 8.647856 -0.092796 C 2.262994 11.740615 8.146561 -0.090192 C 4.749542 3.957594 1.506381 0.635441 C 9.633412 -0.224886 20.424540 0.660419 C 5.095659 -1.754236 8.174850 -0.123225 C 6.671322 14.159289 7.298520 0.662402 C 4.890734 1.238896 5.931503 0.647827 C 6.827221 10.244386 6.525153 0.662631 C 6.217350 4.029145 1.395929 -0.107728 C 6.446787 8.940929 5.908623 -0.108022 C 5.149586 5.247997 5.724329 0.689602 C 5.984972 15.487053 7.272935 -0.115007 C 5.712393 6.611227 5.548980 -0.122580 C 5.194689 -0.003963 6.675749 -0.119642 C 8.487208 4.304150 0.506079 -0.131869 C 4.639726 -0.458079 7.841208 -0.117932 C 6.753684 8.481621 4.662458 -0.129127 C 6.332069 7.141565 4.456948 -0.108900 C 8.469559 3.745974 1.752452 -0.092796 C 7.165494 3.580416 2.253747 -0.090192 S 8.429358 -3.579709 16.391093 0.164983 S 9.079430 5.324799 17.242670 0.134028 S 7.800564 2.228610 10.356626 0.151300 S 3.526858 14.048803 14.809830 0.164983 S 4.176930 5.144295 13.958253 0.134028 S 2.898064 13.092421 0.043681 0.151300 S 1.375641 16.474772 4.409522 0.164983 S 0.725570 7.570264 3.557945 0.134028 S 2.004436 10.666453 10.443989 0.151301 S 6.278141 -1.153740 5.990785 0.164983 S 5.628070 7.750768 6.842362 0.134028 S 6.906936 -0.197358 20.756934 0.151301 O 0.855094 -0.356996 16.811681 -0.778597 O 8.400728 10.931905 18.592630 -0.689237 O 9.492221 2.041411 15.145136 -0.622654 O 7.389146 8.683959 16.153134 -0.681477 O 0.253949 2.561685 17.249118 -0.753619 O 9.309553 -1.010314 15.200465 -0.580688 O 7.155101 11.544230 16.827282 -0.628649 O 8.049905 7.939310 18.166217 -0.672008 O 3.913274 1.852343 10.353714 -0.698767 O 5.332743 2.816559 8.956745 -0.674868 O 0.680859 0.747836 12.759929 -0.708289 O 0.857545 2.155092 11.087976 -0.634991 O 5.757594 10.826091 14.389241 -0.778597 O 3.498228 -0.462811 12.608293 -0.689237 O 4.589720 8.427683 16.055787 -0.622654 O 2.486646 1.785136 15.047789 -0.681477 O 5.156449 7.907410 13.951805 -0.753619 O 4.407053 11.479408 16.000457 -0.580687 O 2.252601 -1.075136 14.373641 -0.628649 O 3.147405 2.529785 13.034705 -0.672008 O 8.815774 13.468688 0.046593 -0.698767 O 0.430243 12.504472 1.443563 -0.674868 O 5.583359 9.721259 18.440993 -0.708289 O 5.760045 8.314002 20.112947 -0.634991 O 8.949906 13.252059 3.988934 -0.778597 O 1.404272 1.963158 2.207985 -0.689237 O 0.312779 10.853652 5.655479 -0.622654 O 2.415854 4.211104 4.647481 -0.681477 O 9.551050 10.333378 3.551497 -0.753619 O 0.495447 13.905377 5.600150 -0.580688 O 2.649899 1.350833 3.973333 -0.628649 O 1.755095 4.955753 2.634398 -0.672008 O 5.891726 11.042720 10.446901 -0.698767 O 4.472257 10.078504 11.843870 -0.674868 O 9.124141 12.147227 8.040686 -0.708289 O 8.947455 10.739971 9.712639 -0.634991 O 4.047406 2.068972 6.411374 -0.778597 O 6.306772 13.357874 8.192322 -0.689237 O 5.215279 4.467380 4.744828 -0.622654 O 7.318354 11.109927 5.752826 -0.681477 O 4.648550 4.987653 6.848810 -0.753619 O 5.397947 1.415655 4.800158 -0.580688 O 7.552399 13.970199 6.426974 -0.628648 O 6.657595 10.365278 7.765910 -0.672008 O 0.989226 -0.573625 20.754022 -0.698767 O 9.374757 0.390591 19.357052 -0.674868 O 4.221641 3.173804 2.359622 -0.708289 O 4.044955 4.581061 0.687668 -0.634991 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 0.964714 0.497021 14.745140 1.374116 25.709560 0.36653773E+03 0.84288244E+04 10.232964 8.514764 -0.994993 1.777091 0.999303 20.403325 62.040079 0.359087 0.741750 -0.902433 -0.001744 -0.007833 -0.004366 0.009135 -0.004761 0.035452 -0.013791 -0.025896 0.035788 -0.042426 0.001361 0.041066 12.420108 10.743979 -0.619277 -2.582510 15.014155 -1.377944 11.502191 0.000002 2 Mg 7.541124 9.372707 19.519089 1.406886 29.861389 0.44667335E+03 0.10662885E+05 10.969745 9.215304 -0.999535 1.795936 0.998883 19.265613 57.383088 0.359883 0.712952 -0.922457 0.000132 0.037579 0.075100 0.083978 -0.033971 -0.028708 0.083731 -0.039522 0.000861 -0.074367 -0.035148 0.109515 12.981845 16.876527 0.633544 2.879111 10.349947 -0.319078 11.719059 0.000001 3 Mg 1.101003 1.101719 18.269804 1.521767 25.354281 0.37386136E+03 0.84982258E+04 10.006897 8.589613 -1.315613 1.762910 0.999748 16.338647 46.797583 0.364100 0.740062 -0.917997 0.146626 0.055255 0.045063 0.163043 0.033799 0.045333 0.081813 0.196804 -0.225940 -0.150587 -0.007292 0.157879 11.604100 7.806764 0.738628 -0.841686 12.281237 -3.797729 14.724300 -0.000004 4 Mg 5.867214 9.972074 16.455783 1.374116 25.709560 0.36653770E+03 0.84288234E+04 10.232964 8.514763 -0.994992 1.777091 0.999303 20.403324 62.040073 0.359087 0.741750 -0.902433 -0.001744 0.007833 0.004366 0.009135 0.004761 -0.035452 -0.013791 -0.025896 0.035788 -0.042426 0.001361 0.041066 12.420108 10.743981 0.619276 2.582510 15.014149 -1.377946 11.502193 0.000002 5 Mg 2.638624 1.096388 11.681833 1.406886 29.861392 0.44667332E+03 0.10662884E+05 10.969746 9.215304 -0.999535 1.795936 0.998883 19.265612 57.383084 0.359883 0.712952 -0.922457 0.000132 -0.037579 -0.075100 0.083978 0.033971 0.028708 0.083731 -0.039522 0.000861 -0.074367 -0.035148 0.109515 12.981847 16.876538 -0.633543 -2.879117 10.349943 -0.319075 11.719062 0.000001 6 Mg 6.003503 9.367375 12.931118 1.521767 25.354285 0.37386134E+03 0.84982253E+04 10.006899 8.589614 -1.315613 1.762910 0.999748 16.338645 46.797578 0.364100 0.740062 -0.917997 0.146626 -0.055255 -0.045063 0.163043 -0.033799 -0.045333 0.081813 0.196804 -0.225940 -0.150587 -0.007292 0.157879 11.604103 7.806765 -0.738628 0.841684 12.281240 -3.797736 14.724304 -0.000004 7 Mg 8.840286 12.398042 6.055475 1.374116 25.709560 0.36653773E+03 0.84288245E+04 10.232964 8.514763 -0.994993 1.777091 0.999303 20.403325 62.040077 0.359087 0.741750 -0.902433 0.001744 0.007833 0.004366 0.009135 -0.004761 0.035452 -0.013791 -0.025896 0.035788 -0.042426 0.001361 0.041066 12.420108 10.743978 -0.619278 -2.582509 15.014154 -1.377943 11.502191 0.000002 8 Mg 2.263876 3.522356 1.281526 1.406886 29.861388 0.44667334E+03 0.10662885E+05 10.969745 9.215304 -0.999535 1.795936 0.998883 19.265613 57.383087 0.359883 0.712952 -0.922457 -0.000132 -0.037579 -0.075100 0.083978 -0.033971 -0.028708 0.083731 -0.039522 0.000861 -0.074367 -0.035148 0.109515 12.981844 16.876528 0.633545 2.879109 10.349947 -0.319077 11.719058 0.000001 9 Mg 8.703997 11.793344 2.530811 1.521767 25.354288 0.37386146E+03 0.84982288E+04 10.006900 8.589615 -1.315613 1.762910 0.999748 16.338648 46.797590 0.364100 0.740062 -0.917997 -0.146626 -0.055255 -0.045063 0.163043 0.033799 0.045333 0.081813 0.196804 -0.225940 -0.150587 -0.007292 0.157879 11.604104 7.806764 0.738627 -0.841685 12.281242 -3.797733 14.724305 -0.000004 10 Mg 3.937786 2.922989 4.344832 1.374116 25.709559 0.36653762E+03 0.84288214E+04 10.232964 8.514763 -0.994992 1.777091 0.999303 20.403323 62.040072 0.359087 0.741750 -0.902433 0.001744 -0.007833 -0.004366 0.009135 0.004761 -0.035452 -0.013791 -0.025896 0.035788 -0.042426 0.001361 0.041066 12.420109 10.743981 0.619279 2.582510 15.014152 -1.377944 11.502193 0.000002 11 Mg 7.166376 11.798675 9.118782 1.406886 29.861393 0.44667333E+03 0.10662884E+05 10.969747 9.215305 -0.999535 1.795936 0.998883 19.265612 57.383086 0.359883 0.712953 -0.922457 -0.000132 0.037579 0.075100 0.083978 0.033971 0.028708 0.083731 -0.039522 0.000861 -0.074367 -0.035148 0.109515 12.981849 16.876541 -0.633543 -2.879116 10.349943 -0.319074 11.719062 0.000001 12 Mg 3.801497 3.527688 7.869497 1.521767 25.354293 0.37386147E+03 0.84982291E+04 10.006901 8.589615 -1.315613 1.762910 0.999748 16.338648 46.797590 0.364100 0.740062 -0.917997 -0.146626 0.055255 0.045063 0.163043 -0.033799 -0.045333 0.081813 0.196804 -0.225940 -0.150587 -0.007292 0.157879 11.604106 7.806765 -0.738627 0.841683 12.281245 -3.797739 14.724308 -0.000004 13 H 0.084323 13.105797 19.334172 0.130362 1.019282 0.71868403E+01 0.68314165E+02 1.643423 1.546954 -0.849731 2.487862 0.999410 3.241651 8.771532 0.516042 1.248671 -0.717213 0.013544 -0.018716 0.029892 0.037779 0.004228 0.011149 -0.005577 -0.004225 0.013711 -0.014942 0.002374 0.012567 1.682998 1.395109 -0.086446 0.234127 1.664630 -0.351914 1.989256 0.000001 14 H 0.868723 -2.397491 18.753834 0.118459 1.178238 0.86370563E+01 0.86640886E+02 1.862187 1.735201 -1.073793 2.371134 0.996936 3.581120 10.214470 0.467072 1.307270 -0.703463 0.023575 0.015383 0.020890 0.035054 0.001981 0.009901 -0.005854 0.002300 0.008335 -0.011908 -0.000128 0.012035 1.926374 1.829917 0.369399 0.364852 1.956251 0.368872 1.992954 0.000000 15 H 7.516513 6.564309 14.418986 0.114642 1.220553 0.91263372E+01 0.92480074E+02 1.871207 1.756273 -1.227621 2.293326 0.995564 3.651605 10.344043 0.476909 1.267414 -0.711527 -0.017428 0.015491 -0.025153 0.034298 -0.005072 0.004160 0.002451 -0.008852 0.041218 -0.014420 -0.000155 0.014575 1.913524 1.859275 -0.403058 0.362477 1.968799 -0.336512 1.912500 -0.000000 16 H 8.242083 4.249657 14.063296 0.133480 1.024810 0.73652186E+01 0.70956914E+02 1.697855 1.604259 -0.875450 2.478935 0.999069 3.341958 9.323896 0.485180 1.310371 -0.703456 -0.005046 -0.018515 -0.034125 0.039150 -0.004584 0.006272 0.001935 -0.011650 0.030990 -0.014323 0.002243 0.012080 1.728037 1.406191 0.006817 0.127096 1.773172 0.476881 2.004748 0.000000 17 H 5.471190 1.076025 12.619733 0.134235 0.982522 0.67140511E+01 0.63430857E+02 1.665058 1.538968 -1.037214 2.398890 0.997912 3.400305 9.505041 0.490100 1.322835 -0.699282 -0.028854 -0.011796 0.026486 0.040905 -0.000060 -0.003479 -0.010636 0.011902 0.041064 -0.016632 -0.001363 0.017995 1.739419 2.241535 0.226996 -0.382358 1.423814 -0.111768 1.552908 0.000000 18 H 7.732223 0.778836 13.482959 0.148281 0.950827 0.65647152E+01 0.61198663E+02 1.589170 1.493980 -0.901078 2.480029 0.999175 3.156508 8.546984 0.515318 1.274985 -0.711213 0.005529 -0.018034 0.037296 0.041795 0.000630 -0.005532 -0.010348 0.014006 0.021074 -0.015481 0.001079 0.014402 1.628403 1.495137 -0.074782 0.278865 1.410500 -0.271259 1.979572 0.000000 19 H 4.986823 -2.636702 11.866751 0.130362 1.019282 0.71868374E+01 0.68314130E+02 1.643422 1.546953 -0.849731 2.487862 0.999410 3.241651 8.771531 0.516042 1.248671 -0.717213 0.013544 0.018716 -0.029892 0.037779 -0.004228 -0.011149 -0.005577 -0.004225 0.013711 -0.014942 0.002374 0.012567 1.682998 1.395109 0.086446 -0.234128 1.664629 -0.351914 1.989254 0.000001 20 H 5.771223 12.866585 12.447088 0.118459 1.178238 0.86370593E+01 0.86640925E+02 1.862187 1.735202 -1.073793 2.371134 0.996936 3.581120 10.214471 0.467072 1.307270 -0.703463 0.023575 -0.015383 -0.020890 0.035054 -0.001981 -0.009901 -0.005854 0.002300 0.008335 -0.011908 -0.000128 0.012035 1.926374 1.829917 -0.369399 -0.364852 1.956252 0.368872 1.992954 0.000000 21 H 2.614013 3.904785 16.781936 0.114642 1.220554 0.91263417E+01 0.92480130E+02 1.871208 1.756273 -1.227622 2.293325 0.995564 3.651606 10.344046 0.476909 1.267414 -0.711527 -0.017428 -0.015491 0.025153 0.034298 0.005072 -0.004160 0.002451 -0.008852 0.041218 -0.014420 -0.000155 0.014575 1.913525 1.859275 0.403059 -0.362478 1.968800 -0.336513 1.912500 -0.000000 22 H 3.339583 6.219437 17.137627 0.133480 1.024811 0.73652307E+01 0.70957057E+02 1.697856 1.604260 -0.875451 2.478935 0.999069 3.341960 9.323902 0.485180 1.310371 -0.703456 -0.005046 0.018515 0.034125 0.039150 0.004584 -0.006272 0.001935 -0.011650 0.030990 -0.014323 0.002243 0.012080 1.728038 1.406192 -0.006817 -0.127096 1.773173 0.476881 2.004749 0.000000 23 H 0.568690 9.393069 18.581189 0.134235 0.982522 0.67140489E+01 0.63430834E+02 1.665058 1.538968 -1.037215 2.398890 0.997912 3.400305 9.505042 0.490100 1.322835 -0.699281 -0.028854 0.011796 -0.026486 0.040905 0.000060 0.003479 -0.010636 0.011902 0.041064 -0.016632 -0.001363 0.017995 1.739419 2.241536 -0.226996 0.382358 1.423813 -0.111768 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0.056385 -0.020468 0.137857 0.012943 -0.067679 0.007364 -0.132847 0.164724 -0.121410 0.040205 0.081205 12.552301 7.709344 -0.648273 2.028346 9.485984 -6.357124 20.461574 0.000000 155 O 9.124141 12.147227 8.040686 -0.708289 42.102001 0.64123374E+03 0.16133894E+05 9.679152 7.833451 -0.020767 2.011758 0.995551 29.931796 80.895170 0.678363 0.358857 -1.137363 0.082989 0.000763 0.035979 0.090456 -0.023970 0.036111 0.020465 -0.148867 -0.028871 -0.091986 0.006481 0.085504 11.272781 12.614166 -3.019745 3.654450 8.369991 -3.426450 12.834186 0.000001 156 O 8.947455 10.739971 9.712639 -0.634991 34.394220 0.52572415E+03 0.12600716E+05 8.410804 7.086582 0.439630 2.170111 0.997176 28.745830 76.100368 0.713381 0.358218 -1.136616 0.058914 -0.053158 -0.018124 0.081394 0.060716 -0.040205 0.044636 -0.085510 0.030345 -0.106939 0.028510 0.078429 9.371330 13.081937 1.360467 -2.431743 6.422801 -1.906746 8.609253 -0.000000 157 O 4.047406 2.068972 6.411374 -0.778597 44.275886 0.71919482E+03 0.18630837E+05 9.974080 8.283113 0.039587 2.013778 0.996616 31.480324 86.463260 0.660919 0.357744 -1.137709 0.025281 -0.117573 -0.046030 0.128769 -0.001468 0.035705 0.030791 0.088552 -0.259933 -0.102815 0.007961 0.094855 11.422823 8.297017 -3.857712 0.195548 14.690472 1.063721 11.280981 0.000000 158 O 6.306772 13.357874 8.192322 -0.689237 38.692917 0.56699185E+03 0.13756333E+05 8.925539 7.221119 0.480858 2.184808 0.997404 28.617848 74.570605 0.732010 0.344876 -1.155183 -0.054425 0.058393 -0.077806 0.111470 0.070724 0.031499 -0.014550 0.015448 0.060732 -0.090535 0.024642 0.065892 10.163243 7.208511 0.145132 -1.401620 14.116988 -4.731760 9.164229 0.000000 159 O 5.215279 4.467380 4.744828 -0.622654 38.557985 0.57983227E+03 0.14193535E+05 9.123582 7.456554 0.220252 2.120522 0.995029 28.139148 74.446947 0.695845 0.359588 -1.139421 0.052028 0.043419 0.007081 0.068134 -0.067029 0.041201 0.031625 0.056109 0.070100 -0.103631 0.033580 0.070051 10.584076 7.162720 2.257153 0.628231 13.674682 5.248593 10.914826 0.000001 160 O 7.318354 11.109927 5.752826 -0.681477 39.268359 0.61326205E+03 0.15275153E+05 9.263107 7.685038 0.064993 2.038185 0.996684 29.746804 80.267273 0.680910 0.361141 -1.134360 -0.071072 -0.044056 0.017984 0.085531 -0.046597 -0.014915 -0.057842 0.036214 -0.197773 -0.104283 0.017927 0.086356 10.725392 10.028439 5.008164 -2.389920 14.201319 -2.171262 7.946418 -0.000000 161 O 4.648550 4.987653 6.848810 -0.753619 44.254345 0.65500931E+03 0.16544766E+05 9.952967 7.850607 0.351678 2.121062 0.997671 30.477167 82.147188 0.687231 0.352850 -1.143798 0.088615 0.071544 -0.068093 0.132695 -0.063848 0.005160 -0.031006 0.109128 0.039798 -0.096860 0.014705 0.082156 11.677331 7.595130 2.553194 -2.937240 12.789600 -5.805244 14.647263 -0.000001 162 O 5.397947 1.415655 4.800158 -0.580688 33.205056 0.50293132E+03 0.11901080E+05 8.224413 6.931102 0.450641 2.197775 0.996609 27.599121 72.191549 0.722605 0.358201 -1.138586 0.035002 -0.040234 0.002744 0.053399 0.082087 -0.002200 0.017512 0.082135 0.169683 -0.121517 0.052955 0.068562 9.181221 7.043618 -0.512609 -1.359359 8.640303 -3.398004 11.859742 0.000001 163 O 7.552399 13.970199 6.426974 -0.628648 45.742210 0.61801296E+03 0.15410077E+05 10.378970 7.789337 0.150648 2.089822 0.995352 28.772378 77.463800 0.667213 0.368158 -1.129879 -0.033538 0.044660 0.006890 0.056274 0.049975 0.006527 0.037896 0.129820 0.124818 -0.110328 0.036227 0.074101 12.773282 15.192794 -5.675513 -6.755819 11.834763 2.759819 11.292291 0.000000 164 O 6.657595 10.365278 7.765910 -0.672008 43.607887 0.66470289E+03 0.16884456E+05 9.956918 8.049902 0.111351 2.059417 0.995798 29.731224 80.878847 0.659571 0.365582 -1.131487 -0.020469 -0.048778 -0.050532 0.073156 -0.065450 -0.004083 -0.017351 0.138711 0.105714 -0.115050 0.037141 0.077909 11.420930 7.719919 0.306916 -1.644335 9.918955 5.310211 16.623915 0.000000 165 O 0.989226 -0.573625 20.754022 -0.698767 47.222771 0.64498889E+03 0.16214903E+05 10.409810 7.798906 0.327821 2.121366 0.997206 29.702612 79.644363 0.688966 0.353628 -1.144162 -0.085705 0.011970 0.013620 0.087602 -0.030050 0.057185 0.077609 -0.032904 -0.150853 -0.125580 0.039648 0.085932 12.616504 18.095858 -2.892377 6.149897 7.193811 -1.770002 12.559844 0.000001 166 O 9.374757 0.390591 19.357052 -0.674868 44.505118 0.60250425E+03 0.14927169E+05 10.105443 7.591264 0.329894 2.129759 0.996414 29.411066 78.911302 0.689270 0.358674 -1.137355 -0.124123 -0.056385 0.020468 0.137857 -0.012943 0.067679 0.007364 -0.132847 0.164724 -0.121410 0.040205 0.081205 12.552303 7.709345 0.648274 -2.028349 9.485984 -6.357123 20.461581 0.000000 167 O 4.221641 3.173804 2.359622 -0.708289 42.102003 0.64123362E+03 0.16133890E+05 9.679152 7.833450 -0.020767 2.011758 0.995551 29.931796 80.895167 0.678363 0.358857 -1.137363 0.082989 -0.000763 -0.035979 0.090456 0.023970 -0.036111 0.020465 -0.148867 -0.028871 -0.091986 0.006481 0.085504 11.272782 12.614167 3.019747 -3.654453 8.369991 -3.426450 12.834187 0.000001 168 O 4.044955 4.581061 0.687668 -0.634991 34.394212 0.52572435E+03 0.12600721E+05 8.410803 7.086583 0.439630 2.170111 0.997176 28.745826 76.100347 0.713381 0.358218 -1.136616 0.058914 0.053158 0.018124 0.081394 -0.060716 0.040205 0.044636 -0.085510 0.030345 -0.106939 0.028510 0.078429 9.371326 13.081924 -1.360466 2.431739 6.422801 -1.906746 8.609253 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000054 The total net atomic charge of the unit cell is -0.000007 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= 184022 The rms potential error without charges in kcal/mol is= 9.07995 The rms potential error with partial charges in kcal/mol is= 2.10486 The RRMSE value at monopole order= 0.23181 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.10045 The RRMSE value at monopole order with cloud penetration is= 0.23133 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.17858 The RRMSE value at dipole order= 0.12980 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.17428 The RRMSE value at dipole order with cloud penetration= 0.12933 ****************************************************** 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.