188 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.329900 0.000000 0.000000 }, { -5.039950 12.670629 0.000000 }, { -3.152340 -6.588362 13.432809 }] La 0.629088 0.686071 7.703716 1.982247 La -1.273825 -2.958460 8.783982 1.979950 La 4.508522 5.396196 5.729093 1.982252 La 6.411467 9.040792 4.648692 1.979946 P 10.879869 -0.685132 5.944152 1.284420 P 2.126926 -1.981697 9.867741 1.342896 P 1.123376 -1.911630 5.906137 1.324355 P 1.911855 2.741390 4.955229 1.372118 P 6.516856 9.962845 0.952118 1.313325 P -5.742259 6.767399 7.488657 1.284427 P 3.010684 8.063964 3.565068 1.342898 P 4.014234 7.993897 7.526672 1.324343 P 3.225755 3.340877 8.477580 1.372119 P -1.379246 -3.880578 12.480691 1.313329 H -2.881960 1.747272 7.163717 0.270298 H 0.903153 -1.853373 12.526094 0.277793 H 3.420045 -2.972731 7.510284 0.274104 H 0.515092 2.174123 1.689847 0.268833 H 11.730755 -0.445365 3.059994 0.273645 H -4.161152 -0.103328 11.673111 0.125176 H -4.745085 1.670192 13.071466 0.114291 H -3.716673 3.727186 12.806840 0.107127 H -2.085316 4.000220 11.227142 0.121822 H 9.155806 -0.242515 7.492821 0.161223 H 8.629066 0.014254 6.036704 0.156896 H 7.723872 2.122684 7.413567 0.135998 H 8.678574 1.807269 8.619834 0.132016 H 10.224904 1.971024 4.904319 0.131638 H 8.691165 2.236454 5.107154 0.120929 H 3.404173 -1.121187 11.627439 0.148081 H 2.979980 -2.593403 11.957887 0.156517 H 5.580858 4.692411 0.781789 0.124200 H 5.970783 6.174258 0.444626 0.115356 H 1.662760 0.718243 11.948484 0.128499 H 0.577213 -0.085857 11.149231 0.129371 H -2.433858 9.286843 4.915065 0.159249 H -3.138357 8.591360 6.118644 0.162517 H 4.707699 -2.286047 5.159542 0.129974 H 4.116961 -1.244645 6.175062 0.147774 H -1.292477 7.499732 6.962225 0.127460 H -0.551571 7.952595 5.656556 0.124941 H 2.201744 3.081418 2.694621 0.186396 H 0.968847 3.895545 3.197009 0.170285 H 1.808526 0.497672 2.604622 0.139220 H 0.749937 0.394209 3.758500 0.130897 H -1.049149 1.935621 3.925067 0.124530 H -1.223835 3.101240 2.886711 0.125587 H 11.579457 1.566883 1.202236 0.122538 H 10.590035 1.367530 2.401786 0.115494 H -4.744232 11.419945 2.190891 0.152514 H 0.239856 -0.184355 1.042386 0.106184 H 5.087548 11.687128 1.628056 0.167648 H 5.950445 12.167363 0.416417 0.139752 H 2.668506 0.887033 5.140736 0.438338 H 8.019570 4.334995 6.269092 0.270298 H 4.234457 7.935640 0.906715 0.277791 H 1.717565 9.054998 5.922525 0.274104 H 4.622518 3.908144 11.742962 0.268833 H -6.593145 6.527632 10.372815 0.273649 H 9.298762 6.185595 1.759698 0.125175 H 9.882695 4.412075 0.361343 0.114292 H 8.854283 2.355081 0.625969 0.107128 H 7.222926 2.082047 2.205667 0.121825 H -4.018196 6.324782 5.939988 0.161222 H -3.491456 6.068013 7.396105 0.156897 H -2.586262 3.959583 6.019242 0.135998 H -3.540964 4.274998 4.812975 0.132015 H -5.087294 4.111243 8.528490 0.131639 H -3.553555 3.845813 8.325655 0.120929 H 1.733437 7.203454 1.805370 0.148082 H 2.157630 8.675670 1.474922 0.156519 H -0.443248 1.389856 12.651020 0.124199 H -0.833173 -0.091991 12.988183 0.115358 H 3.474850 5.364024 1.484325 0.128501 H 4.560397 6.168124 2.283578 0.129369 H 7.571468 -3.204576 8.517744 0.159247 H 8.275967 -2.509093 7.314165 0.162514 H 0.429911 8.368314 8.273267 0.129975 H 1.020649 7.326912 7.257747 0.147775 H 6.430087 -1.417465 6.470584 0.127461 H 5.689181 -1.870328 7.776253 0.124942 H 2.935866 3.000849 10.738188 0.186395 H 4.168763 2.186722 10.235800 0.170284 H 3.329084 5.584595 10.828187 0.139219 H 4.387673 5.688058 9.674309 0.130899 H 6.186759 4.146646 9.507742 0.124531 H 6.361445 2.981027 10.546098 0.125585 H -6.441847 4.515384 12.230573 0.122536 H -5.452425 4.714737 11.031023 0.115494 H 9.881842 -5.337678 11.241918 0.152517 H 4.897754 6.266622 12.390423 0.106181 H 0.050062 -5.604861 11.804753 0.167650 H -0.812835 -6.085096 13.016392 0.139747 H 2.469104 5.195234 8.292073 0.438339 C -1.061270 2.288573 9.470130 0.557792 C -2.358045 -0.306059 9.789831 0.578052 C -2.136083 2.121146 10.488337 -0.028821 C -2.758995 0.880745 10.619979 -0.066342 C -3.736218 0.719500 11.579081 -0.111983 C -4.094530 1.787048 12.417289 -0.113151 C -3.473318 3.011382 12.264155 -0.089232 C -2.503793 3.175567 11.317142 -0.140774 C 9.379318 0.153140 6.634464 -0.399069 C 8.621963 2.247980 7.757447 -0.103464 C 9.568267 2.355011 5.506108 -0.101312 C 2.662993 -1.746103 11.607290 -0.399140 C 5.235712 5.539814 0.459402 -0.095031 C 0.966561 0.047107 12.027737 -0.104634 C -2.687026 9.404908 5.844615 -0.393591 C 4.541625 -2.113701 6.099839 -0.099891 C -0.717827 8.183479 6.583420 -0.097066 C 1.399194 3.026240 3.235964 -0.411349 C 0.868626 0.609534 2.820890 -0.113457 C -0.945664 2.178112 2.991487 -0.103090 C 11.515342 1.275787 2.126414 -0.113604 C 0.045818 -0.337593 1.979996 -0.103354 C 5.987331 11.702171 1.266714 -0.409437 C 6.198880 3.793694 3.962679 0.557792 C 7.495655 6.388326 3.642978 0.578054 C 7.273693 3.961121 2.944472 -0.028820 C 7.896605 5.201522 2.812830 -0.066342 C 8.873828 5.362767 1.853728 -0.111984 C 9.232140 4.295219 1.015520 -0.113150 C 8.610928 3.070885 1.168654 -0.089232 C 7.641403 2.906700 2.115667 -0.140775 C -4.241708 5.929127 6.798345 -0.399070 C -3.484353 3.834287 5.675362 -0.103464 C -4.430657 3.727256 7.926701 -0.101311 C 2.474617 7.828370 1.825519 -0.399143 C -0.098102 0.542453 12.973407 -0.095032 C 4.171049 6.035160 1.405072 -0.104635 C 7.824636 -3.322641 7.588194 -0.393591 C 0.595985 8.195968 7.332970 -0.099891 C 5.855437 -2.101212 6.849389 -0.097066 C 3.738416 3.056027 10.196845 -0.411350 C 4.268984 5.472733 10.611919 -0.113457 C 6.083274 3.904155 10.441322 -0.103090 C -6.377732 4.806480 11.306395 -0.113605 C 5.091792 6.419860 11.452813 -0.103353 C -0.849721 -5.619904 12.166095 -0.409436 N 9.616510 1.635456 6.810434 0.040356 N 1.563644 -1.227596 12.500572 0.036879 N 3.622906 -3.168034 6.645211 0.040883 N 0.475839 2.030513 2.587159 0.042875 N 11.908957 -0.163340 2.213727 0.043223 N -4.478900 4.446811 6.622375 0.040356 N 3.573966 7.309863 0.932237 0.036879 N 1.514704 9.250301 6.787598 0.040882 N 4.661771 4.051754 10.845650 0.042874 N -6.771347 6.245607 11.219082 0.043225 O -1.397584 2.299437 8.254461 -0.635537 O 0.140077 2.311340 9.842219 -0.558130 O -1.170868 -0.359339 9.322369 -0.660400 O -3.175815 -1.228588 9.593712 -0.569970 O 10.952491 -2.023825 6.676106 -0.845456 O -1.336806 0.295293 6.218047 -0.816412 O 10.663846 -0.991229 4.459693 -0.812091 O 2.056610 -0.590605 9.256549 -0.859220 O 3.216501 -2.838172 9.245802 -0.843202 O 0.802382 -2.700904 9.996696 -0.836215 O 0.453518 -1.903286 7.272523 -0.874804 O 1.828302 -0.558668 5.778794 -0.838298 O 0.207778 -2.273741 4.775364 -0.795666 O 0.742664 2.280464 5.764018 -0.826916 O 2.991006 1.587914 4.861334 -0.714978 O 2.535429 4.044104 5.366407 -0.798845 O 5.310789 9.284286 0.342537 -0.811692 O 4.528824 3.465882 13.393854 -0.860168 O 6.964909 9.428784 2.290294 -0.828667 O 6.535194 3.782830 5.178348 -0.635537 O 4.997533 3.770927 3.590590 -0.558131 O 6.308478 6.441606 4.110440 -0.660400 O 8.313425 7.310855 3.839097 -0.569978 O -5.814881 8.106092 6.756703 -0.845476 O 6.474416 5.786974 7.214762 -0.816411 O -5.526236 7.073496 8.973116 -0.812100 O 3.081000 6.672872 4.176260 -0.859219 O 1.921109 8.920439 4.187007 -0.843202 O 4.335228 8.783171 3.436113 -0.836208 O 4.684092 7.985553 6.160286 -0.874803 O 3.309308 6.640935 7.654015 -0.838302 O 4.929832 8.356008 8.657445 -0.795647 O 4.394946 3.801803 7.668791 -0.826916 O 2.146604 4.494353 8.571475 -0.714978 O 2.602181 2.038163 8.066402 -0.798845 O -0.173179 -3.202019 13.090272 -0.811699 O 0.608786 2.616385 0.038955 -0.860175 O -1.827299 -3.346517 11.142515 -0.828690 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 La 0.629088 0.686071 7.703716 1.982247 184.078626 0.53763248E+04 0.21656936E+06 25.204301 23.304867 0.959807 1.917619 0.999439 104.012165 291.458561 0.401380 0.378825 -1.192610 0.050432 -0.000161 -0.028536 0.057946 0.008960 0.042902 -0.062782 0.072178 -0.025169 -0.093201 0.020090 0.073111 27.518844 27.313061 5.734512 -0.998077 30.023825 0.191847 25.219646 0.000112 2 La -1.273825 -2.958460 8.783982 1.979950 186.279464 0.52764319E+04 0.21167378E+06 25.496049 23.150553 1.025128 1.935192 0.999585 104.010278 291.405717 0.400835 0.380902 -1.190291 0.026542 -0.007176 0.026098 0.037909 0.015649 -0.017383 -0.022152 0.100537 0.125067 -0.076740 0.017123 0.059616 28.363936 22.921296 4.410648 2.211913 32.075855 1.869881 30.094657 0.000097 3 La 4.508522 5.396196 5.729093 1.982252 184.078503 0.53763220E+04 0.21656920E+06 25.204281 23.304857 0.959791 1.917616 0.999439 104.011983 291.457921 0.401380 0.378825 -1.192610 -0.050432 0.000169 0.028539 0.057947 0.008965 0.042903 -0.062784 0.072179 -0.025171 -0.093205 0.020094 0.073111 27.518796 27.313070 5.734418 -0.998104 30.023650 0.191858 25.219668 0.000117 4 La 6.411467 9.040792 4.648692 1.979946 186.288855 0.52766936E+04 0.21168574E+06 25.496250 23.150627 1.025400 1.935270 0.999586 104.009144 291.398290 0.400850 0.380886 -1.190311 -0.026507 0.007120 -0.026071 0.037855 0.015692 -0.017383 -0.022092 0.100584 0.124864 -0.076722 0.017139 0.059582 28.364213 22.921384 4.410971 2.212227 32.075605 1.869854 30.095650 0.000102 5 P 10.879869 -0.685132 5.944152 1.284420 60.552476 0.11233789E+04 0.33167897E+05 12.956630 11.048835 0.411724 1.907175 0.999747 50.040531 156.282235 0.509069 0.407510 -1.080199 0.058436 -0.044658 -0.003554 0.073632 0.012247 -0.010735 -0.013433 0.067691 -0.009238 -0.038364 -0.003053 0.041418 14.464459 11.751294 -0.798295 -0.230331 18.466008 1.266349 13.176076 -0.000007 6 P 2.126926 -1.981697 9.867741 1.342896 67.465545 0.12587198E+04 0.38089768E+05 13.205802 11.084496 0.235214 1.861270 0.999715 49.216609 153.677638 0.552959 0.366045 -1.113827 -0.024977 -0.017271 -0.076813 0.082598 0.016254 0.008824 -0.009530 -0.027633 0.062076 -0.034326 0.009340 0.024985 14.557341 13.954526 -0.614958 -1.727459 12.968618 1.573679 16.748880 -0.000006 7 P 1.123376 -1.911630 5.906137 1.324355 61.239093 0.10982693E+04 0.32222519E+05 12.836499 10.746236 0.379244 1.907086 0.999710 48.875288 151.834404 0.529444 0.394308 -1.089848 -0.051366 0.035629 -0.009955 0.063301 0.008314 -0.011275 -0.037960 -0.015360 0.047073 -0.031050 -0.018502 0.049551 14.325089 14.878837 0.045910 0.873765 15.058311 0.775023 13.038120 -0.000012 8 P 1.911855 2.741390 4.955229 1.372118 66.318851 0.11888612E+04 0.35401526E+05 13.266699 10.943951 0.286932 1.894834 0.999659 47.109782 145.057058 0.544461 0.377788 -1.107078 0.067794 0.011869 0.072316 0.099832 -0.049270 -0.032736 -0.011988 0.062326 -0.063462 -0.065024 -0.009662 0.074685 15.129292 14.599315 5.715944 0.896285 16.735816 0.139515 14.052744 -0.000006 9 P 6.516856 9.962845 0.952118 1.313325 73.868613 0.12971028E+04 0.39421144E+05 13.856855 11.136235 0.330106 1.881127 0.999494 49.566885 153.497706 0.562105 0.358537 -1.123191 0.027269 -0.089608 0.004936 0.093795 -0.033203 -0.010350 -0.006406 0.001080 -0.069470 -0.034299 -0.010613 0.044912 15.856645 12.610193 4.051368 -0.452227 15.623609 -0.183646 19.336133 0.000001 10 P -5.742259 6.767399 7.488657 1.284427 60.552124 0.11233673E+04 0.33167536E+05 12.956702 11.048870 0.411765 1.907188 0.999746 50.040712 156.283825 0.509060 0.407517 -1.080192 -0.058441 0.044658 0.003550 0.073637 0.012244 -0.010735 -0.013432 0.067703 -0.009230 -0.038369 -0.003052 0.041421 14.464564 11.751365 -0.798229 -0.230334 18.466272 1.266339 13.176055 -0.000007 11 P 3.010684 8.063964 3.565068 1.342898 67.466087 0.12587299E+04 0.38090149E+05 13.205894 11.084565 0.235220 1.861271 0.999715 49.216638 153.677886 0.552955 0.366046 -1.113826 0.024979 0.017271 0.076817 0.082602 0.016255 0.008827 -0.009528 -0.027626 0.062083 -0.034326 0.009342 0.024985 14.557447 13.954639 -0.614943 -1.727507 12.968708 1.573679 16.748994 -0.000006 12 P 4.014234 7.993897 7.526672 1.324343 61.239286 0.10982812E+04 0.32222923E+05 12.836463 10.746243 0.379268 1.907091 0.999710 48.875450 151.834504 0.529448 0.394304 -1.089852 0.051364 -0.035632 0.009955 0.063300 0.008312 -0.011278 -0.037962 -0.015358 0.047052 -0.031053 -0.018497 0.049550 14.325021 14.878763 0.045866 0.873749 15.058313 0.775015 13.037987 -0.000013 13 P 3.225755 3.340877 8.477580 1.372119 66.318855 0.11888606E+04 0.35401508E+05 13.266703 10.943951 0.286927 1.894833 0.999659 47.109786 145.057102 0.544461 0.377788 -1.107078 -0.067794 -0.011869 -0.072315 0.099832 -0.049269 -0.032735 -0.011988 0.062324 -0.063463 -0.065022 -0.009661 0.074683 15.129303 14.599326 5.715949 0.896291 16.735830 0.139519 14.052753 -0.000005 14 P -1.379246 -3.880578 12.480691 1.313329 73.868170 0.12970976E+04 0.39420962E+05 13.856804 11.136214 0.330005 1.881097 0.999494 49.566987 153.498145 0.562105 0.358537 -1.123191 -0.027268 0.089607 -0.004937 0.093794 -0.033200 -0.010357 -0.006402 0.001087 -0.069477 -0.034300 -0.010611 0.044911 15.856560 12.610202 4.051380 -0.452246 15.623622 -0.183630 19.335856 0.000000 15 H -2.881960 1.747272 7.163717 0.270298 0.546788 0.36444560E+01 0.30499746E+02 1.271693 1.249024 -1.222054 2.373328 0.997123 3.100864 9.042657 0.455935 1.605240 -0.645592 0.031455 0.000683 0.008209 0.032515 0.003381 -0.005769 -0.009738 -0.003548 -0.011354 -0.011312 -0.001925 0.013237 1.289461 1.512367 -0.041021 0.223751 1.131318 0.024848 1.224699 -0.000002 16 H 0.903153 -1.853373 12.526094 0.277793 0.531486 0.34691164E+01 0.28636468E+02 1.244988 1.215835 -1.138265 2.424216 0.998537 2.982900 8.599630 0.464348 1.597945 -0.647235 -0.021723 -0.022373 -0.002701 0.031301 -0.007570 0.003084 0.000934 0.003617 0.005729 -0.009370 0.001882 0.007488 1.264621 1.324683 0.313181 -0.012084 1.384018 0.013570 1.085163 -0.000002 17 H 3.420045 -2.972731 7.510284 0.274104 0.537772 0.34891436E+01 0.28758172E+02 1.238785 1.206033 -1.070058 2.452443 0.998874 2.969650 8.472780 0.475371 1.563259 -0.652721 -0.010495 0.006864 0.024516 0.027537 0.000245 0.002501 -0.002447 -0.000810 -0.034032 -0.012046 0.005619 0.006426 1.255824 1.149665 -0.056189 -0.187672 1.061057 0.156279 1.556748 -0.000002 18 H 0.515092 2.174123 1.689847 0.268833 0.578611 0.36628946E+01 0.30615705E+02 1.308004 1.239473 -1.145604 2.410603 0.998084 3.079645 8.901772 0.465913 1.572828 -0.650525 -0.000019 0.006664 -0.024285 0.025183 -0.001979 0.004133 0.002551 0.003240 -0.030757 -0.011769 0.003632 0.008137 1.361299 1.103244 0.072875 -0.106114 1.116683 -0.119380 1.863971 -0.000001 19 H 11.730755 -0.445365 3.059994 0.273645 0.527211 0.34154293E+01 0.28043311E+02 1.231238 1.201869 -1.115331 2.436177 0.998755 2.949077 8.439821 0.470351 1.585989 -0.649383 -0.003124 -0.014377 0.030001 0.033414 0.001804 0.008622 0.002476 0.000364 -0.010479 -0.009899 0.000543 0.009356 1.252817 1.086546 0.059173 -0.155145 1.120879 -0.159765 1.551027 -0.000004 20 H -4.161152 -0.103328 11.673111 0.125176 1.075590 0.79806629E+01 0.77561786E+02 1.674325 1.608673 -1.004335 2.411718 0.998211 3.302192 8.917612 0.518286 1.215983 -0.724882 -0.016700 -0.037725 0.007186 0.041877 0.008275 -0.012129 -0.002528 -0.006208 -0.025030 -0.016957 0.000223 0.016735 1.672344 1.566275 0.288324 -0.110341 2.003351 -0.088636 1.447405 -0.000008 21 H -4.745085 1.670192 13.071466 0.114291 1.030491 0.70876313E+01 0.66109736E+02 1.558167 1.460432 -0.754427 2.519140 0.999829 3.087058 7.868046 0.581901 1.128478 -0.747026 -0.026478 -0.005758 0.028842 0.039574 0.006817 -0.016439 0.005232 -0.014471 -0.008903 -0.023157 0.010655 0.012503 1.597767 1.748902 0.018719 -0.467708 1.308321 -0.074130 1.736077 -0.000008 22 H -3.716673 3.727186 12.806840 0.107127 1.067022 0.73790673E+01 0.69317347E+02 1.576446 1.475339 -0.721509 2.530607 0.999867 3.110630 7.878900 0.589457 1.106149 -0.753017 -0.007165 0.028151 0.023481 0.037352 0.005339 -0.015105 0.006973 -0.014018 -0.011465 -0.022018 0.009674 0.012343 1.618766 1.454083 -0.300851 -0.152890 1.812101 0.379107 1.590113 -0.000014 23 H -2.085316 4.000220 11.227142 0.121822 1.019155 0.74119302E+01 0.69947715E+02 1.554526 1.503461 -0.792487 2.509447 0.999702 3.070077 7.883700 0.567518 1.143627 -0.744162 0.020556 0.033050 -0.000453 0.038924 0.007636 -0.012873 0.005158 -0.015265 -0.009035 -0.020369 0.008063 0.012306 1.547265 1.459271 0.223270 -0.026776 1.865104 -0.035980 1.317421 -0.000013 24 H 9.155806 -0.242515 7.492821 0.161223 0.973215 0.76887797E+01 0.75818295E+02 1.711134 1.690130 -1.309381 2.273040 0.995193 3.664150 10.774364 0.445836 1.393202 -0.684136 -0.002748 -0.018239 0.022341 0.028971 0.007253 -0.001890 0.000934 -0.016908 -0.004643 -0.010838 -0.001078 0.011916 1.716202 1.437692 0.068372 -0.041099 1.804576 -0.288991 1.906338 -0.000006 25 H 8.629066 0.014254 6.036704 0.156896 0.955253 0.74558123E+01 0.71864581E+02 1.610667 1.604414 -0.812147 2.511298 0.999339 3.261198 9.024686 0.490814 1.294701 -0.707391 -0.016841 -0.011700 -0.022266 0.030270 0.003711 0.014692 0.000778 -0.015598 -0.005417 -0.019458 0.006640 0.012819 1.601663 1.693041 0.153068 0.250205 1.552004 0.055744 1.559943 -0.000005 26 H 7.723872 2.122684 7.413567 0.135998 0.916743 0.69847143E+01 0.65820760E+02 1.529865 1.523076 -0.676167 2.573673 0.999824 3.147072 8.436783 0.521875 1.245448 -0.718770 -0.039457 0.000983 -0.009966 0.040708 0.000382 0.000893 0.005810 0.018294 -0.017606 -0.011858 -0.000295 0.012153 1.523731 1.862986 -0.007279 0.163100 1.346703 0.017631 1.361503 -0.000004 27 H 8.678574 1.807269 8.619834 0.132016 1.021697 0.78675991E+01 0.77088881E+02 1.696279 1.655962 -0.923936 2.447467 0.997769 3.455683 9.735907 0.478263 1.307044 -0.703618 -0.002223 -0.013605 0.030716 0.033667 -0.004114 -0.008668 -0.001682 -0.006341 0.009682 -0.011765 0.002894 0.008871 1.702182 1.397518 -0.118686 0.079093 1.630370 -0.338957 2.078658 -0.000006 28 H 10.224904 1.971024 4.904319 0.131638 0.883073 0.62695166E+01 0.58712051E+02 1.605181 1.524957 -0.989823 2.418823 0.996768 3.528230 10.089964 0.470219 1.390953 -0.684834 0.023478 -0.011639 -0.022049 0.034247 -0.001211 -0.008354 -0.000815 -0.000551 0.015579 -0.008462 -0.001975 0.010437 1.661013 1.768575 -0.349471 -0.473556 1.518754 0.236702 1.695709 -0.000006 29 H 8.691165 2.236454 5.107154 0.120929 1.038936 0.83893679E+01 0.83766109E+02 1.727827 1.718028 -1.045955 2.380691 0.996245 3.649769 10.475643 0.464948 1.319357 -0.700005 -0.030947 -0.004264 -0.016533 0.035345 0.011118 0.006971 -0.001067 0.008080 -0.004477 -0.013285 -0.001037 0.014322 1.724591 2.048588 -0.097418 0.316157 1.506226 -0.049036 1.618959 -0.000005 30 H 3.404173 -1.121187 11.627439 0.148081 1.074699 0.87566461E+01 0.87799673E+02 1.742778 1.739868 -0.870926 2.478984 0.998773 3.384281 9.528522 0.471221 1.296362 -0.707695 0.020498 0.017362 -0.007681 0.027939 0.003845 -0.012441 0.002141 0.000088 -0.035372 -0.018752 0.005544 0.013208 1.724254 1.884890 0.298352 -0.053751 1.715856 0.004552 1.572017 -0.000003 31 H 2.979980 -2.593403 11.957887 0.156517 1.093613 0.88097566E+01 0.88714258E+02 1.783319 1.761246 -0.966871 2.441430 0.997529 3.404711 9.695156 0.460648 1.320406 -0.702478 0.006689 -0.028749 0.002834 0.029653 -0.003799 -0.010235 -0.003902 -0.009331 -0.028918 -0.017155 0.006314 0.010842 1.769103 1.587939 -0.265341 0.074899 2.035189 -0.146000 1.684181 -0.000010 32 H 5.580858 4.692411 0.781789 0.124200 1.013889 0.78208783E+01 0.77058630E+02 1.727479 1.680422 -1.055192 2.381442 0.995653 3.654314 10.564803 0.459122 1.353980 -0.692538 0.006491 -0.030741 0.013676 0.034266 -0.004343 0.003643 0.001685 -0.016147 0.000285 -0.010664 0.001477 0.009187 1.743366 1.592571 -0.333831 0.230567 1.938450 -0.303125 1.699078 -0.000008 33 H 5.970783 6.174258 0.444626 0.115356 0.994030 0.80586188E+01 0.79528778E+02 1.671758 1.680701 -0.906440 2.448836 0.997164 3.550532 10.077610 0.472162 1.314473 -0.701798 0.023547 0.026445 0.007236 0.036141 0.012730 0.002032 0.003846 0.003921 0.012179 -0.015048 0.002294 0.012754 1.659183 1.808405 0.293023 0.087773 1.678549 0.031764 1.490596 -0.000006 34 H 1.662760 0.718243 11.948484 0.128499 0.893715 0.68939360E+01 0.65873057E+02 1.596983 1.585268 -0.979483 2.425942 0.996555 3.512418 10.027990 0.468917 1.367003 -0.690291 0.021356 0.028382 -0.007723 0.036349 0.002520 -0.006555 -0.007248 0.001166 -0.029363 -0.014224 0.002391 0.011833 1.601978 1.652895 0.360861 -0.032725 1.727206 -0.039956 1.425833 -0.000004 35 H 0.577213 -0.085857 11.149231 0.129371 0.953791 0.70149225E+01 0.68327675E+02 1.745702 1.655388 -1.502203 2.164215 0.992348 4.030623 12.195414 0.429264 1.464901 -0.668464 -0.014788 -0.003018 -0.029442 0.033085 -0.000591 0.005089 0.000641 -0.001052 0.001245 -0.005412 0.000448 0.004964 1.813572 1.587325 -0.015986 0.389330 1.438298 0.136096 2.415095 -0.000003 36 H -2.433858 9.286843 4.915065 0.159249 1.027418 0.82732079E+01 0.81577074E+02 1.676924 1.678689 -0.862260 2.490836 0.999027 3.264833 9.040928 0.486311 1.277315 -0.712112 -0.000600 -0.002340 -0.032584 0.032674 0.005402 0.001863 0.000178 0.012162 0.044927 -0.015630 0.000422 0.015207 1.663955 1.609338 -0.008284 -0.033506 1.443410 0.014109 1.939117 -0.000007 37 H -3.138357 8.591360 6.118644 0.162517 0.829750 0.60481894E+01 0.56463067E+02 1.576158 1.527383 -1.130890 2.370673 0.995062 3.503195 10.196312 0.453592 1.446444 -0.674202 -0.020343 -0.020666 0.008182 0.030131 0.009347 0.005125 -0.004863 0.001295 0.016860 -0.014635 0.006459 0.008177 1.612896 1.703258 0.369100 -0.067059 1.839241 -0.152482 1.296189 -0.000007 38 H 4.707699 -2.286047 5.159542 0.129974 1.066509 0.85427115E+01 0.84329236E+02 1.669103 1.665009 -0.755935 2.527343 0.999485 3.286088 8.902283 0.509864 1.216939 -0.725768 0.010349 0.000508 -0.034424 0.035949 0.007739 -0.000132 -0.003819 -0.002499 0.025962 -0.012441 0.002203 0.010238 1.652251 1.571076 -0.059304 -0.139678 1.430356 0.093569 1.955320 -0.000004 39 H 4.116961 -1.244645 6.175062 0.147774 0.885752 0.62515670E+01 0.57573625E+02 1.519247 1.456566 -0.672444 2.575545 0.999985 3.141181 8.454804 0.522599 1.272631 -0.711517 -0.012267 0.037428 0.003055 0.039505 0.003955 -0.004296 -0.000477 -0.021907 -0.018834 -0.011709 -0.003147 0.014857 1.554054 1.590827 -0.399760 0.011821 1.879112 0.011878 1.192223 -0.000002 40 H -1.292477 7.499732 6.962225 0.127460 0.917359 0.65501485E+01 0.60205420E+02 1.473399 1.426804 -0.629149 2.584752 0.999935 3.057553 7.863858 0.571759 1.165490 -0.737309 -0.015488 -0.024897 0.017932 0.034370 -0.001815 -0.005938 -0.006187 -0.007284 -0.023268 -0.012881 0.003160 0.009722 1.494101 1.641917 0.352676 -0.131738 1.615925 -0.169075 1.224462 -0.000004 41 H -0.551571 7.952595 5.656556 0.124941 1.063389 0.85107946E+01 0.83753359E+02 1.647491 1.646206 -0.820720 2.492540 0.999037 3.297565 8.856400 0.521248 1.194069 -0.730805 0.012652 -0.013625 -0.031610 0.036673 -0.008384 0.002234 0.006310 -0.015264 0.012085 -0.014552 0.002108 0.012443 1.632223 1.558809 -0.055605 -0.139418 1.465200 0.200738 1.872659 -0.000001 42 H 2.201744 3.081418 2.694621 0.186396 0.872561 0.65148558E+01 0.61727540E+02 1.614476 1.576127 -1.157838 2.378130 0.995516 3.343062 9.682797 0.452088 1.429911 -0.678693 0.027358 0.005930 -0.015214 0.031861 0.005707 -0.001507 0.008530 0.002967 -0.033737 -0.015664 0.003290 0.012374 1.635910 1.911634 0.211954 -0.267971 1.412031 -0.064086 1.584064 -0.000006 43 H 0.968847 3.895545 3.197009 0.170285 0.936325 0.72576159E+01 0.69394892E+02 1.588580 1.582866 -0.741701 2.556439 0.999880 3.140183 8.618539 0.494820 1.294570 -0.708324 -0.005711 0.030123 -0.001806 0.030713 -0.000460 0.001513 0.005423 -0.009699 -0.035053 -0.013106 0.001168 0.011938 1.578141 1.491866 -0.093291 -0.002749 1.894336 0.037985 1.348220 -0.000001 44 H 1.808526 0.497672 2.604622 0.139220 0.968328 0.74063618E+01 0.70491362E+02 1.564666 1.552298 -0.648665 2.589035 0.999871 3.085425 8.185703 0.527471 1.220047 -0.725896 0.036671 -0.008720 -0.006075 0.038180 -0.005457 -0.007199 -0.002143 0.003352 -0.048298 -0.018464 0.003967 0.014496 1.555920 1.913784 -0.019741 -0.102766 1.330060 0.030635 1.423917 -0.000008 45 H 0.749937 0.394209 3.758500 0.130897 0.892080 0.66991673E+01 0.64236090E+02 1.648074 1.601825 -1.339375 2.247855 0.993083 3.828623 11.337848 0.444741 1.436284 -0.674583 -0.007206 -0.016212 0.032282 0.036836 -0.002323 -0.006059 -0.002400 -0.004560 0.008964 -0.008459 0.001759 0.006699 1.681725 1.382671 0.029584 0.035198 1.452723 -0.198663 2.209782 -0.000006 46 H -1.049149 1.935621 3.925067 0.124530 0.899591 0.68239923E+01 0.65331596E+02 1.622326 1.590074 -1.148561 2.333893 0.995246 3.690562 10.702773 0.460462 1.389400 -0.684410 -0.002508 -0.011858 0.034882 0.036928 -0.001897 -0.004890 -0.001214 0.001777 0.016724 -0.006259 -0.001738 0.007997 1.641844 1.478377 0.006936 -0.186321 1.356306 -0.120697 2.090849 -0.000007 47 H -1.223835 3.101240 2.886711 0.125587 0.990413 0.75051303E+01 0.71699946E+02 1.583393 1.556928 -0.632357 2.581886 0.999917 3.185241 8.478576 0.529341 1.211183 -0.726900 -0.007607 0.031349 -0.004465 0.032567 -0.001381 -0.003669 0.000845 -0.009127 -0.023746 -0.009442 0.000596 0.008847 1.582792 1.494567 -0.233374 -0.016696 1.945581 -0.035129 1.308226 -0.000005 48 H 11.579457 1.566883 1.202236 0.122538 1.047556 0.82817101E+01 0.82240638E+02 1.729518 1.701690 -0.960611 2.426597 0.997082 3.542010 10.064892 0.470400 1.311209 -0.702658 0.005896 0.015950 -0.033060 0.037177 -0.002999 0.003556 -0.004230 -0.015299 0.031512 -0.013789 0.000714 0.013075 1.740128 1.521295 -0.010979 -0.092914 1.546969 -0.178111 2.152120 -0.000006 49 H 10.590035 1.367530 2.401786 0.115494 1.037667 0.79147247E+01 0.77958919E+02 1.730932 1.670870 -1.013732 2.392340 0.996036 3.653331 10.447272 0.470105 1.322759 -0.698887 -0.030560 0.000854 0.010089 0.032193 0.003497 -0.006192 0.003520 0.007964 -0.028273 -0.012792 0.001631 0.011161 1.760720 2.258890 -0.241202 -0.268404 1.502204 0.083991 1.521065 -0.000010 50 H -4.744232 11.419945 2.190891 0.152514 1.050011 0.80856263E+01 0.79880846E+02 1.739739 1.687478 -1.152681 2.353755 0.995876 3.450077 9.805254 0.469444 1.320668 -0.700808 0.016200 -0.037824 0.009174 0.042157 -0.011268 0.000008 -0.002569 0.007737 -0.049168 -0.016784 -0.003386 0.020170 1.761262 1.442919 -0.098358 0.069760 2.278358 -0.168046 1.562509 -0.000006 51 H 0.239856 -0.184355 1.042386 0.106184 0.999622 0.73903464E+01 0.71937029E+02 1.720051 1.635478 -1.126233 2.333868 0.994332 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11.218007 9.949908 -0.420128 1.866649 0.995518 32.917911 93.165926 0.595578 0.365421 -1.135651 0.012265 0.038158 -0.027226 0.048453 0.010949 -0.004062 -0.015872 -0.001879 -0.139064 -0.049804 0.013052 0.036752 12.548065 8.423624 -0.234691 0.427805 18.727737 -3.136144 10.492832 -0.000034 175 O 6.474416 5.786974 7.214762 -0.816411 46.624384 0.93926994E+03 0.25885595E+05 10.281741 9.566718 -0.287409 1.919209 0.995283 31.959674 89.117471 0.608235 0.365399 -1.137199 -0.048738 -0.035260 0.020679 0.063610 0.008825 -0.024121 0.009264 -0.048615 -0.060366 -0.043582 0.007108 0.036473 10.904985 12.921399 2.691188 1.253996 11.275651 1.274185 8.517905 -0.000024 176 O -5.526236 7.073496 8.973116 -0.812100 40.515993 0.75716158E+03 0.19733929E+05 9.283479 8.474064 0.201893 2.077132 0.996941 30.969895 83.450255 0.660777 0.355653 -1.147133 0.007101 0.017025 0.086191 0.088143 0.029635 -0.013339 0.017025 0.029157 0.202398 -0.070122 -0.000778 0.070900 9.826412 6.317965 0.254028 -0.648109 8.417066 0.987681 14.744204 -0.000028 177 O 3.081000 6.672872 4.176260 -0.859219 44.014155 0.86210611E+03 0.23253357E+05 9.780044 9.073648 0.028300 2.002822 0.997127 32.350224 89.217674 0.634084 0.358125 -1.143023 -0.035057 -0.036611 0.007890 0.051299 0.014222 -0.008418 0.006170 -0.051590 -0.021680 -0.030008 -0.003445 0.033454 10.158980 7.157108 -0.515755 0.415166 13.175269 -2.881438 10.144562 -0.000029 178 O 1.921109 8.920439 4.187007 -0.843202 41.192892 0.69448852E+03 0.17695202E+05 9.303800 7.999562 0.522330 2.157389 0.998962 31.288133 83.074631 0.695692 0.345540 -1.156643 -0.003159 0.029362 0.037882 0.048033 -0.026206 -0.029899 0.032914 0.014980 0.180511 -0.058157 -0.024762 0.082919 10.256500 11.339018 -3.669214 -4.548376 8.095849 3.239861 11.334633 -0.000026 179 O 4.335228 8.783171 3.436113 -0.836208 45.241976 0.86832087E+03 0.23497749E+05 10.066026 9.179061 -0.189518 1.946696 0.995665 32.015288 88.866088 0.622032 0.363871 -1.136804 0.015310 0.043630 -0.038432 0.060125 0.008690 -0.020578 -0.010856 -0.006598 0.047942 -0.022782 -0.009344 0.032127 10.640102 13.649484 4.174429 0.414128 9.136289 0.413012 9.134532 -0.000029 180 O 4.684092 7.985553 6.160286 -0.874803 51.943922 0.10875538E+04 0.31187041E+05 11.112160 10.308248 -0.494942 1.827920 0.997098 33.974718 97.616508 0.582951 0.366396 -1.132922 0.007750 0.026836 -0.042906 0.051197 -0.019981 0.015330 0.005663 0.019963 0.062790 -0.035836 0.006457 0.029379 11.800905 10.763184 0.641802 -3.110799 9.775699 0.016256 14.863831 -0.000035 181 O 3.309308 6.640935 7.654015 -0.838302 46.597693 0.84399637E+03 0.22565456E+05 10.165885 8.925077 0.044245 2.026896 0.995630 31.334342 85.060963 0.647274 0.353928 -1.150406 -0.037250 -0.046291 0.035406 0.069167 0.032540 0.014393 -0.006915 -0.010943 -0.069546 -0.037878 -0.006960 0.044838 11.125495 9.171474 2.988029 -0.642976 16.360799 -2.002444 7.844211 -0.000025 182 O 4.929832 8.356008 8.657445 -0.795647 43.957474 0.78729743E+03 0.20752095E+05 9.886706 8.713742 0.031717 2.028878 0.993240 30.749752 83.740637 0.642512 0.361661 -1.140603 0.014054 -0.012700 0.064480 0.067205 -0.010956 0.005256 0.001212 -0.027536 0.048887 -0.026416 0.009402 0.017014 10.856587 11.578793 1.903800 4.648988 9.030803 1.161529 11.960165 -0.000037 183 O 4.394946 3.801803 7.668791 -0.826916 44.112593 0.79676738E+03 0.21077092E+05 9.879907 8.742696 -0.019392 2.003945 0.996245 31.443809 85.950837 0.643630 0.359741 -1.141443 0.081896 -0.009507 -0.045089 0.093970 0.020291 -0.007214 0.012590 0.025784 -0.061846 -0.032085 -0.002264 0.034349 10.850283 12.248864 3.843340 -3.136274 9.324386 -2.553727 10.977601 -0.000034 184 O 2.146604 4.494353 8.571475 -0.714978 26.789428 0.48541718E+03 0.11445828E+05 7.147557 6.868940 -0.133378 2.015495 0.996964 27.867960 74.036427 0.712654 0.364498 -1.127642 -0.078476 -0.030045 0.001883 0.084052 -0.040575 0.006852 -0.016690 -0.090306 -0.116931 -0.041904 -0.040960 0.082864 7.256601 6.986310 0.200937 -0.043406 9.300444 -0.927374 5.483049 -0.000019 185 O 2.602181 2.038163 8.066402 -0.798845 49.542220 0.77731322E+03 0.20446676E+05 10.800533 8.666797 -0.044094 2.003680 0.993743 30.849505 84.235023 0.642580 0.362370 -1.138761 0.011707 -0.057538 -0.025149 0.063876 -0.008789 -0.007126 0.001009 -0.049314 0.027743 -0.031942 0.009977 0.021965 12.813402 12.377640 7.825843 1.876327 17.420744 2.148410 8.641823 -0.000028 186 O -0.173179 -3.202019 13.090272 -0.811699 41.299406 0.69517602E+03 0.17698155E+05 9.348206 8.030088 0.584775 2.191504 0.998793 30.604836 80.943570 0.691665 0.347838 -1.155964 0.052225 0.049486 0.002069 0.071976 0.059537 0.004441 0.007787 0.018698 -0.075271 -0.048131 -0.025403 0.073534 10.339170 11.260344 5.986274 2.140701 11.522263 1.976759 8.234902 -0.000019 187 O 0.608786 2.616385 0.038955 -0.860175 45.434331 0.76109402E+03 0.19847048E+05 10.022087 8.412543 0.398115 2.110992 0.998557 31.936404 85.864353 0.673598 0.348696 -1.153688 -0.028654 0.031333 0.028639 0.051215 0.019529 -0.033843 -0.027975 0.037556 0.247573 -0.069650 -0.029450 0.099101 11.455750 9.380442 1.747523 -5.459649 7.475441 -2.209522 17.511368 -0.000021 188 O -1.827299 -3.346517 11.142515 -0.828690 48.621419 0.83114604E+03 0.22222403E+05 10.584504 8.948986 -0.027211 2.001973 0.995418 31.606655 86.889602 0.634002 0.361328 -1.140062 -0.042839 0.041626 -0.000026 0.059732 -0.002092 0.010726 0.002531 0.009435 -0.024061 -0.014021 0.000018 0.014003 11.956739 6.977430 0.330509 1.131029 10.392415 -4.237391 18.500371 -0.000032 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001591 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= 21433 The rms potential error without charges in kcal/mol is= 5.84363 The rms potential error with partial charges in kcal/mol is= 1.10482 The RRMSE value at monopole order= 0.18906 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.09947 The RRMSE value at monopole order with cloud penetration is= 0.18815 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60265 The RRMSE value at dipole order= 0.10313 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60177 The RRMSE value at dipole order with cloud penetration= 0.10298 ****************************************************** 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.