136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.878500 0.000000 0.000000 }, { -2.807122 10.841066 0.000000 }, { -1.901465 -1.533396 14.541865 }] La 0.622165 4.336246 12.832469 1.895433 La -1.055905 5.328592 8.939466 1.890554 La 4.547748 4.971424 1.709396 1.895432 La 6.225818 3.979078 5.602399 1.890556 H -2.688883 8.407539 11.738193 0.078309 H -0.144770 8.469365 12.796841 0.092608 H -0.575325 8.810398 11.331021 0.104911 H -3.698314 7.917429 13.558835 0.097642 H -2.361200 7.842553 14.371725 0.094016 H 1.457847 0.536876 0.378088 0.100072 H -0.825539 -0.673314 13.438137 0.091311 H 1.415560 -0.032212 11.902517 0.103031 H 2.710823 -0.140938 12.779391 0.104267 H 3.486997 0.837883 0.021813 0.072687 H -1.650397 1.280184 11.762915 0.097967 H 6.495508 0.786490 10.183668 0.104838 H 6.274638 0.220095 11.627675 0.097213 H -2.045616 3.108941 13.254910 0.084539 H 7.079259 1.791239 13.650449 0.108345 H 5.621272 3.611811 13.842401 0.105486 H 5.863443 3.985324 12.335864 0.109360 H 4.257080 1.099200 10.939845 0.105096 H 4.930583 2.450323 10.515223 0.109203 H 4.659789 1.559984 13.180746 0.089000 H 5.616377 7.286626 9.290798 0.090013 H 4.159803 8.459265 7.916591 0.105235 H 3.097354 7.308347 8.005297 0.111165 H 5.089112 5.161124 10.140042 0.107130 H 3.685856 5.195075 9.437670 0.111795 H 3.408877 5.725866 11.682934 0.103471 H 4.464308 6.881712 11.568054 0.104090 H 3.855895 8.977824 10.164764 0.097178 H 2.457451 9.013780 9.453666 0.112135 H 2.400001 7.863256 11.533153 0.103001 H 7.858796 0.900131 2.803672 0.078309 H 5.314683 0.838305 1.745024 0.092607 H 5.745238 0.497272 3.210844 0.104911 H 8.868227 1.390241 0.983030 0.097643 H 7.531113 1.465117 0.170140 0.094016 H 3.712066 8.770794 14.163777 0.100071 H 5.995452 9.980984 1.103728 0.091311 H 3.754353 9.339882 2.639348 0.103031 H 2.459090 9.448608 1.762474 0.104267 H 3.584381 10.003183 -0.021813 0.072686 H 6.820310 8.027486 2.778950 0.097967 H -1.325595 8.521180 4.358197 0.104838 H -1.104725 9.087575 2.914190 0.097214 H 7.215529 6.198729 1.286955 0.084539 H -1.909346 7.516431 0.891416 0.108346 H -0.451359 5.695859 0.699464 0.105487 H -0.693530 5.322346 2.206001 0.109360 H 0.912833 8.208470 3.602020 0.105095 H 0.239330 6.857347 4.026642 0.109203 H 0.510124 7.747686 1.361119 0.089000 H -0.446464 2.021044 5.251067 0.090012 H 1.010110 0.848405 6.625274 0.105234 H 2.072559 1.999323 6.536568 0.111165 H 0.080801 4.146546 4.401823 0.107130 H 1.484057 4.112595 5.104195 0.111795 H 1.761036 3.581804 2.858931 0.103471 H 0.705605 2.425958 2.973811 0.104090 H 1.314018 0.329846 4.377101 0.097177 H 2.712462 0.293890 5.088199 0.112135 H 2.769912 1.444414 3.008712 0.103001 C -1.832667 6.636442 12.053752 0.672639 C -2.090862 8.076543 12.440566 -0.103584 C -0.847610 8.867441 12.260246 -0.192963 C -2.811917 8.301759 13.646086 -0.192978 C -0.138807 -1.063309 14.000908 -0.183569 C 1.826107 -0.514174 12.638335 -0.187679 C 1.008929 -0.314331 13.868577 -0.100028 C 0.960283 1.152260 14.261207 0.666531 C -1.909456 2.964351 10.667912 0.655337 C 7.475083 1.889762 11.616042 -0.128336 C 6.317210 1.035256 11.104168 -0.195182 C 7.126881 2.499547 12.988794 -0.194314 C 5.806367 3.247088 12.962618 -0.185569 C 4.953051 1.735193 11.169607 -0.206417 C 4.669849 2.308743 12.546721 -0.118416 C 3.337487 3.004847 12.648514 0.636403 C 5.458857 6.048896 7.683921 0.644758 C 4.889377 6.789961 8.860358 -0.123908 C 3.793189 7.773637 8.496812 -0.198061 C 4.361137 5.742692 9.868110 -0.189526 C 3.766842 6.406216 11.091080 -0.187866 C 3.184248 8.432057 9.727053 -0.199967 C 2.652834 7.385698 10.715900 -0.129047 C 1.402199 6.692560 10.195302 0.664831 C 7.002580 2.671228 2.488113 0.672639 C 7.260775 1.231127 2.101299 -0.103583 C 6.017523 0.440229 2.281619 -0.192963 C 7.981830 1.005911 0.895779 -0.192979 C 5.308720 10.370979 0.540957 -0.183569 C 3.343806 9.821844 1.903530 -0.187679 C 4.160984 9.622001 0.673288 -0.100028 C 4.209630 8.155410 0.280658 0.666532 C 7.079369 6.343319 3.873953 0.655336 C -2.305170 7.417908 2.925823 -0.128336 C -1.147297 8.272414 3.437697 -0.195183 C -1.956968 6.808123 1.553071 -0.194313 C -0.636454 6.060582 1.579247 -0.185570 C 0.216862 7.572477 3.372258 -0.206416 C 0.500064 6.998927 1.995144 -0.118417 C 1.832426 6.302823 1.893351 0.636403 C -0.288944 3.258774 6.857944 0.644758 C 0.280536 2.517709 5.681507 -0.123908 C 1.376724 1.534033 6.045053 -0.198061 C 0.808776 3.564978 4.673755 -0.189526 C 1.403071 2.901454 3.450785 -0.187867 C 1.985665 0.875613 4.814812 -0.199965 C 2.517079 1.921972 3.825965 -0.129047 C 3.767714 2.615110 4.346563 0.664831 O -1.330531 5.842518 12.889909 -0.623132 O -2.101915 6.326380 10.871498 -0.659112 O 3.414739 2.999476 0.793986 -0.645246 O 0.407923 1.967919 13.475946 -0.634584 O -0.791923 3.514885 10.926757 -0.694290 O 7.345034 3.292714 9.671794 -0.587264 O 2.987945 3.489549 13.778417 -0.713406 O 2.586509 3.136220 11.659667 -0.569207 O 1.004694 5.625141 10.746438 -0.675052 O 0.735971 7.169214 9.273347 -0.622263 O 6.629437 5.550774 7.781352 -0.704881 O 4.783720 5.811620 6.644178 -0.575752 O 6.500444 3.465152 1.651956 -0.623132 O 7.271828 2.981290 3.670367 -0.659112 O 1.755174 6.308194 13.747879 -0.645246 O 4.761990 7.339751 1.065919 -0.634584 O 5.961836 5.792785 3.615108 -0.694290 O -2.175121 6.014956 4.870071 -0.587264 O 2.181968 5.818121 0.763448 -0.713406 O 2.583404 6.171450 2.882198 -0.569207 O 4.165219 3.682529 3.795427 -0.675052 O 4.433942 2.138456 5.268518 -0.622263 O -1.459524 3.756896 6.760513 -0.704881 O 0.386193 3.496050 7.897687 -0.575752 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 0.622165 4.336246 12.832469 1.895433 223.792595 0.60948282E+04 0.25264603E+06 28.167070 24.540812 1.094768 1.938474 0.999682 106.569603 300.256873 0.398756 0.370551 -1.202474 -0.015335 0.008239 -0.027514 0.032559 0.055692 -0.062357 0.022916 -0.043020 0.119173 -0.107979 0.033579 0.074401 31.607593 33.266000 -2.354555 5.168840 31.685070 -4.432232 29.871709 0.000174 2 La -1.055905 5.328592 8.939466 1.890554 201.550635 0.59295552E+04 0.24295495E+06 24.637827 22.520836 1.484322 2.053151 0.999161 104.521907 288.274352 0.466041 0.320759 -1.252580 -0.032580 0.014770 -0.026684 0.044628 -0.054160 -0.046831 -0.117193 0.011899 0.071622 -0.151313 0.029268 0.122044 26.998099 25.287659 1.660090 3.253234 19.859108 6.053244 35.847530 0.000079 3 La 4.547748 4.971424 1.709396 1.895432 223.792631 0.60948298E+04 0.25264613E+06 28.167081 24.540821 1.094767 1.938473 0.999682 106.569657 300.257114 0.398756 0.370551 -1.202474 0.015339 -0.008240 0.027515 0.032561 0.055691 -0.062357 0.022916 -0.043020 0.119166 -0.107978 0.033578 0.074399 31.607604 33.266012 -2.354555 5.168842 31.685081 -4.432234 29.871720 0.000173 4 La 6.225818 3.979078 5.602399 1.890556 201.550189 0.59295381E+04 0.24295406E+06 24.637785 22.520799 1.484326 2.053153 0.999161 104.521817 288.273939 0.466042 0.320758 -1.252581 0.032581 -0.014768 0.026681 0.044626 -0.054160 -0.046831 -0.117192 0.011901 0.071622 -0.151313 0.029270 0.122043 26.998052 25.287619 1.660087 3.253227 19.859075 6.053232 35.847463 0.000077 5 H -2.688883 8.407539 11.738193 0.078309 1.194948 0.10070893E+02 0.10399196E+03 1.811379 1.811291 -0.946684 2.405433 0.996634 3.744234 10.506351 0.485551 1.221630 -0.722268 -0.018262 0.017840 -0.016791 0.030556 0.000901 0.000965 -0.002608 0.001402 -0.000256 -0.003411 0.001148 0.002263 1.803878 1.892359 -0.080083 0.321404 1.658117 -0.017556 1.861157 0.000000 6 H -0.144770 8.469365 12.796841 0.092608 0.972131 0.75905789E+01 0.74032757E+02 1.654253 1.632698 -0.933413 2.413199 0.996850 3.759231 10.718136 0.476858 1.316946 -0.699240 0.012833 -0.009060 0.019259 0.024853 0.000852 0.001196 -0.001811 0.003123 0.000766 -0.003172 0.000971 0.002200 1.660982 1.902201 -0.260268 0.288861 1.563895 -0.121165 1.516850 -0.000000 7 H -0.575325 8.810398 11.331021 0.104911 1.112485 0.88096312E+01 0.88144099E+02 1.746664 1.712269 -0.743656 2.510196 0.998920 3.526266 9.801017 0.490516 1.248008 -0.717047 0.003228 0.004740 -0.028367 0.028941 0.003291 -0.002241 -0.003170 0.000466 0.015545 -0.005960 -0.001431 0.007390 1.745746 1.598941 -0.037796 -0.322542 1.524202 0.159427 2.114096 0.000000 8 H -3.698314 7.917429 13.558835 0.097642 1.016218 0.76266221E+01 0.73977413E+02 1.666492 1.607872 -0.837335 2.462627 0.998083 3.582218 9.965981 0.496749 1.271165 -0.710173 -0.022136 -0.007990 -0.009188 0.025264 0.005696 0.000691 0.004971 0.002288 -0.012209 -0.007813 -0.001152 0.008964 1.699617 2.167349 0.323216 0.004013 1.566136 0.034977 1.365365 0.000001 9 H -2.361200 7.842553 14.371725 0.094016 0.966069 0.74544159E+01 0.72186622E+02 1.634370 1.607927 -0.849787 2.455172 0.997558 3.658829 10.305846 0.486309 1.300619 -0.703268 0.018711 -0.008395 0.012696 0.024120 -0.000600 0.002771 -0.002294 -0.001799 0.012672 -0.003964 -0.001981 0.005945 1.641696 1.485750 -0.159902 0.198303 1.694063 -0.334787 1.745275 -0.000000 10 H 1.457847 0.536876 0.378088 0.100072 0.970283 0.73560005E+01 0.70546253E+02 1.604638 1.571341 -0.658858 2.549140 0.999595 3.467327 9.518961 0.507392 1.258724 -0.713582 0.002529 0.001206 0.026213 0.026362 0.003551 -0.001656 0.002587 -0.004496 0.021196 -0.008219 0.000386 0.007834 1.608730 1.545571 0.002190 -0.291001 1.385641 0.082115 1.894978 0.000002 11 H -0.825539 -0.673314 13.438137 0.091311 0.983023 0.75133651E+01 0.72325392E+02 1.607512 1.577691 -0.602175 2.566518 0.999716 3.506664 9.596195 0.512164 1.242340 -0.717035 -0.007039 0.013778 -0.019756 0.025093 -0.002974 0.003948 -0.001677 -0.000055 -0.007277 -0.004969 -0.001140 0.006109 1.623704 1.865158 -0.258726 0.269776 1.559008 -0.154289 1.446945 0.000001 12 H 1.415560 -0.032212 11.902517 0.103031 1.122052 0.91142293E+01 0.91365823E+02 1.714241 1.708558 -0.694197 2.528896 0.999566 3.451971 9.399135 0.508711 1.201077 -0.728738 -0.015756 0.010286 -0.018282 0.026235 -0.002200 0.003394 -0.002605 0.000032 0.020152 -0.005594 -0.002992 0.008587 1.701438 1.583604 -0.167266 0.181795 1.771670 -0.283111 1.749040 0.000000 13 H 2.710823 -0.140938 12.779391 0.104267 0.947880 0.69757614E+01 0.66225858E+02 1.599986 1.545017 -0.658241 2.554296 0.999325 3.462973 9.556717 0.502764 1.283234 -0.707919 0.026012 0.008102 0.007030 0.028136 0.003259 -0.000393 0.005893 0.009175 -0.014089 -0.009829 0.001653 0.008176 1.634386 2.052100 0.396065 0.033778 1.581190 0.033821 1.269866 -0.000000 14 H 3.486997 0.837883 0.021813 0.072687 1.034277 0.84604063E+01 0.84801161E+02 1.724284 1.722154 -1.099378 2.333448 0.994381 3.920628 11.339034 0.464849 1.314570 -0.699422 0.012736 -0.021038 0.017341 0.030092 -0.000422 -0.001743 -0.003004 0.001763 0.000731 -0.003903 0.000670 0.003233 1.726588 1.818570 -0.113067 0.283934 1.626291 -0.084136 1.734904 -0.000000 15 H -1.650397 1.280184 11.762915 0.097967 1.181129 0.93557325E+01 0.95275879E+02 1.823594 1.765890 -1.093823 2.342299 0.995599 3.740878 10.580033 0.481194 1.249917 -0.714895 0.024150 -0.024006 0.006411 0.034650 -0.006744 -0.005009 0.003004 -0.001284 -0.005113 -0.006867 -0.003409 0.010276 1.856673 2.136084 -0.432515 0.150210 1.907048 -0.121582 1.526889 -0.000000 16 H 6.495508 0.786490 10.183668 0.104838 1.104529 0.84439960E+01 0.82398437E+02 1.636544 1.594610 -0.843805 2.462506 0.998397 3.350702 8.774139 0.555832 1.129255 -0.745875 0.002819 0.001732 -0.029062 0.029249 -0.001244 -0.001038 0.005615 0.018760 0.023468 -0.014737 0.005100 0.009637 1.644792 1.368649 -0.022807 -0.154753 1.567428 0.253023 1.998298 0.000000 17 H 6.274638 0.220095 11.627675 0.097213 0.982972 0.73767109E+01 0.70532673E+02 1.593616 1.553334 -0.596158 2.571673 0.999840 3.433325 9.298197 0.522252 1.226586 -0.720878 -0.007007 -0.016632 0.017700 0.025279 0.004676 0.000925 -0.007034 -0.002070 -0.014329 -0.009764 0.000537 0.009227 1.615565 1.336412 0.040226 -0.021404 2.034459 -0.257257 1.475823 0.000001 18 H -2.045616 3.108941 13.254910 0.084539 1.085712 0.83626660E+01 0.84464707E+02 1.841587 1.759086 -1.479284 2.157345 0.990507 4.233967 12.723114 0.437034 1.387589 -0.682793 0.014203 0.017188 0.004777 0.022803 0.003853 0.002363 0.005257 0.005119 -0.008200 -0.007333 -0.000793 0.008126 1.891809 2.139545 0.435954 0.187961 1.919014 0.189966 1.616867 -0.000001 19 H 7.079259 1.791239 13.650449 0.108345 0.922517 0.70052088E+01 0.66842970E+02 1.593124 1.567412 -0.803052 2.487829 0.997814 3.533617 9.905271 0.488084 1.315154 -0.700769 -0.005532 -0.018980 0.017999 0.026736 -0.004177 -0.000450 -0.002494 -0.004008 0.017218 -0.007726 0.001065 0.006661 1.606713 1.384586 0.030789 -0.028906 1.798590 -0.381285 1.636964 -0.000000 20 H 5.621272 3.611811 13.842401 0.105486 0.946233 0.71189201E+01 0.68770966E+02 1.665968 1.614385 -1.090724 2.348516 0.994382 3.777021 10.946120 0.461831 1.372877 -0.687548 -0.004334 0.006255 0.027192 0.028236 -0.000821 0.001475 0.004169 -0.003720 0.014977 -0.005258 -0.002023 0.007281 1.678439 1.445100 -0.033730 -0.082864 1.519378 0.351913 2.070839 -0.000002 21 H 5.863443 3.985324 12.335864 0.109360 0.870702 0.66009347E+01 0.61956396E+02 1.525199 1.515529 -0.642653 2.566040 0.999334 3.430124 9.486218 0.500117 1.304831 -0.703283 0.004200 0.017591 -0.021324 0.027961 -0.000359 0.001081 -0.005367 -0.004974 -0.010349 -0.006328 -0.000732 0.007060 1.530415 1.323015 0.018168 -0.003995 1.714255 -0.336668 1.553974 -0.000002 22 H 4.257080 1.099200 10.939845 0.105096 1.095376 0.83227507E+01 0.81424934E+02 1.671902 1.619059 -0.716631 2.521497 0.999350 3.380665 9.045175 0.530061 1.181108 -0.732997 -0.018234 -0.018618 -0.004606 0.026464 0.007292 0.001152 0.005444 -0.000116 -0.008369 -0.008142 -0.002273 0.010416 1.687049 1.850501 0.416215 0.074655 1.821471 0.118232 1.389175 0.000001 23 H 4.930583 2.450323 10.515223 0.109203 1.119980 0.89608231E+01 0.90306991E+02 1.765246 1.734064 -1.002487 2.389745 0.996180 3.651848 10.286149 0.482969 1.258385 -0.713442 0.003136 0.021707 -0.016807 0.027631 -0.003979 0.003191 -0.002156 -0.013055 0.022262 -0.011689 0.002366 0.009323 1.770930 1.507518 -0.022399 -0.017379 1.985902 -0.423591 1.819369 -0.000002 24 H 4.659789 1.559984 13.180746 0.089000 1.030542 0.82528190E+01 0.82365319E+02 1.730392 1.710383 -1.134405 2.320491 0.993681 3.912564 11.361995 0.461688 1.329278 -0.696150 0.007884 -0.024430 0.017309 0.030961 0.001893 -0.003027 -0.001687 -0.006657 -0.005359 -0.005165 -0.000428 0.005592 1.746853 1.582715 0.052865 -0.033404 1.935416 -0.370971 1.722426 -0.000001 25 H 5.616377 7.286626 9.290798 0.090013 1.264074 0.10588941E+02 0.11072858E+03 1.878511 1.856227 -1.122176 2.326813 0.994640 3.792206 10.710607 0.480019 1.220228 -0.722427 0.016540 0.020900 0.018820 0.032628 0.005684 -0.003444 -0.000622 -0.008513 -0.008686 -0.007476 -0.001462 0.008938 1.880355 2.078279 0.223235 0.260489 1.725329 0.194458 1.837457 -0.000001 26 H 4.159803 8.459265 7.916591 0.105235 1.026537 0.75385084E+01 0.70779833E+02 1.498746 1.460254 -0.588536 2.578461 0.999955 3.114198 7.736903 0.615006 1.060724 -0.765411 0.010742 0.019337 -0.011590 0.024972 -0.000342 -0.004481 -0.003229 -0.000357 -0.009405 -0.006905 0.001948 0.004957 1.503623 1.313182 0.153991 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1.761928 -1.106797 2.341287 0.995204 3.618957 10.026183 0.498390 1.205003 -0.726202 0.020907 0.013944 0.009224 0.026769 0.000434 0.008238 -0.000087 -0.000095 -0.002580 -0.008515 0.000483 0.008032 1.767251 1.881987 0.204328 0.240003 1.604058 0.200257 1.815708 0.000000 58 H 0.080801 4.146546 4.401823 0.107130 0.973950 0.73065040E+01 0.70913536E+02 1.687627 1.627387 -1.074018 2.357129 0.994631 3.749343 10.826353 0.464284 1.359262 -0.690526 -0.020958 0.013774 -0.011438 0.027564 -0.005142 0.000362 -0.003622 0.000887 0.004039 -0.006637 0.000454 0.006184 1.712147 1.894198 -0.433123 0.183220 1.725959 -0.212939 1.516284 -0.000003 59 H 1.484057 4.112595 5.104195 0.111795 1.022983 0.82810641E+01 0.81944941E+02 1.678263 1.683587 -0.745601 2.517824 0.998778 3.512893 9.851164 0.482230 1.283559 -0.708892 0.025299 0.013906 0.009151 0.030284 0.005683 0.002099 0.002855 0.001086 -0.004392 -0.005162 -0.002593 0.007755 1.662023 1.768740 0.227765 0.183937 1.601431 0.141704 1.615898 -0.000002 60 H 1.761036 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1.579247 -0.185570 24.924654 0.42665226E+03 0.10032987E+05 7.523467 6.919619 -0.096264 1.969992 0.997615 29.135951 85.134320 0.618911 0.420844 -1.056161 -0.019573 0.089083 0.030382 0.096135 0.000084 0.009606 0.017652 0.014027 -0.039477 -0.027090 0.007842 0.019248 7.955102 10.330796 0.028491 0.024977 7.015120 0.595949 6.519391 -0.000010 102 C 0.216862 7.572477 3.372258 -0.206416 25.210441 0.42632146E+03 0.10033443E+05 7.563514 6.916136 -0.214465 1.916575 0.998790 29.897468 87.685563 0.618546 0.420747 -1.055151 -0.070902 0.002236 -0.064337 0.095768 -0.005477 0.002027 0.032048 0.016054 0.027782 -0.036367 0.004112 0.032255 7.854652 9.059069 -0.854205 -1.004811 7.338179 0.870510 7.166708 -0.000010 103 C 0.500064 6.998927 1.995144 -0.118417 28.586646 0.45234516E+03 0.10778879E+05 8.368089 7.228273 -0.387815 1.890701 0.997135 28.608606 83.768572 0.593434 0.433142 -1.050037 -0.089452 -0.013730 0.045427 0.101261 0.010641 0.002041 0.014591 0.002994 0.032379 -0.019788 -0.001341 0.021129 9.256381 12.676192 -1.051412 -1.253476 7.654209 1.020510 7.438741 -0.000005 104 C 1.832426 6.302823 1.893351 0.636403 20.170655 0.24421515E+03 0.50595342E+04 7.009644 5.669136 -0.145058 2.023435 0.999131 22.197790 63.478729 0.599067 0.493506 -1.002029 0.039618 -0.035716 -0.014856 0.055371 0.081256 -0.019529 -0.022401 -0.106779 -0.078179 -0.084982 -0.031190 0.116173 7.766179 10.488839 -2.672808 -0.281263 5.535181 0.586424 7.274518 -0.000001 105 C -0.288944 3.258774 6.857944 0.644758 22.284766 0.24337325E+03 0.49997065E+04 7.324375 5.544498 -0.054922 2.048169 0.999611 21.660813 60.174029 0.629436 0.473678 -1.020056 -0.031879 0.023607 0.043221 0.058665 0.047426 -0.018154 -0.091318 -0.080587 -0.120374 -0.095258 -0.035697 0.130955 8.518270 8.471256 -2.153929 -1.065700 5.550648 2.741434 11.532905 -0.000003 106 C 0.280536 2.517709 5.681507 -0.123908 28.840279 0.44466053E+03 0.10517182E+05 8.271616 7.038166 -0.335742 1.905299 0.997516 28.338697 81.820972 0.619889 0.417755 -1.062929 0.090542 -0.011680 -0.049973 0.104075 0.000366 -0.006373 -0.019659 -0.005377 -0.010419 -0.020718 -0.000666 0.021384 9.204724 9.132429 -2.069132 -2.556786 7.915540 1.041126 10.566203 -0.000006 107 C 1.376724 1.534033 6.045053 -0.198061 25.111654 0.41149031E+03 0.95719480E+04 7.504685 6.769524 -0.164618 1.936645 0.998891 29.279923 84.589683 0.630489 0.417626 -1.060109 -0.016410 0.014142 -0.095149 0.097584 -0.028062 -0.007312 -0.013245 -0.007888 -0.006998 -0.033697 0.003268 0.030429 7.852384 7.656039 -1.674047 -1.390043 7.465909 0.541931 8.435205 -0.000013 108 C 0.808776 3.564978 4.673755 -0.189526 24.916946 0.42812646E+03 0.10093292E+05 7.553926 6.954166 -0.188449 1.937195 0.997033 29.502192 86.789433 0.613333 0.423593 -1.052672 0.019706 -0.096513 -0.019846 0.100483 -0.001491 -0.018081 -0.020446 -0.028478 0.029915 -0.030922 -0.002071 0.032994 7.947409 7.777081 -0.789490 -1.890585 6.826565 -0.408157 9.238583 -0.000011 109 C 1.403071 2.901454 3.450785 -0.187867 25.461686 0.43582341E+03 0.10326907E+05 7.689259 7.046387 -0.198964 1.928054 0.998369 29.740271 87.886120 0.605052 0.427222 -1.049791 0.015407 -0.018206 0.094136 0.097110 -0.030048 -0.002569 -0.003354 -0.008235 0.009719 -0.032430 0.003693 0.028737 8.079406 8.632484 -1.195629 -1.020217 7.086597 -0.139197 8.519138 -0.000008 110 C 1.985665 0.875613 4.814812 -0.199965 25.721307 0.42190534E+03 0.98620613E+04 7.596414 6.826279 -0.061029 1.966217 0.999193 29.320969 84.530944 0.632658 0.414175 -1.063784 -0.013917 0.096410 0.021165 0.099682 -0.008285 -0.021430 -0.017131 -0.004841 0.045019 -0.032105 0.001116 0.030989 8.005499 7.095976 -0.164146 -1.614619 8.920487 0.442082 8.000034 -0.000011 111 C 2.517079 1.921972 3.825965 -0.129047 28.185411 0.46655788E+03 0.11164789E+05 8.145556 7.239925 -0.299101 1.918363 0.997395 28.464545 82.575690 0.607529 0.421302 -1.061039 -0.089555 0.000025 0.034379 0.095927 -0.025119 -0.014093 -0.014300 -0.029004 0.034160 -0.041800 0.015315 0.026485 8.704927 10.460721 0.496610 -0.698570 8.094397 -0.589803 7.559663 -0.000010 112 C 3.767714 2.615110 4.346563 0.664831 19.192524 0.23774662E+03 0.48938331E+04 6.807479 5.638769 -0.161933 2.025207 0.999289 21.815672 62.237123 0.593316 0.501517 -0.997748 0.034871 0.030826 0.021145 0.051121 -0.058649 -0.072765 0.034978 -0.030150 0.031531 -0.087132 -0.024066 0.111198 7.323300 9.058681 2.043212 1.243274 6.661924 -1.372484 6.249297 -0.000004 113 O -1.330531 5.842518 12.889909 -0.623132 36.644458 0.61351698E+03 0.15169451E+05 8.592338 7.604603 0.431372 2.193748 0.993079 27.898649 73.197389 0.700818 0.353474 -1.149006 -0.058079 0.024323 -0.002633 0.063021 0.013224 -0.002330 -0.067418 0.072344 -0.045725 -0.090151 0.034461 0.055690 9.186106 7.879966 -2.599966 1.889487 10.827489 -3.041857 8.850862 -0.000026 114 O -2.101915 6.326380 10.871498 -0.659112 39.485151 0.63880053E+03 0.16005725E+05 9.127623 7.809255 0.299558 2.127891 0.994959 29.007555 77.414384 0.682827 0.358002 -1.141716 -0.038478 -0.003516 0.076551 0.085750 0.050206 -0.003409 0.022934 0.108014 0.085385 -0.092206 0.031745 0.060460 10.001912 7.342437 0.455589 1.931383 8.078503 4.045678 14.584796 -0.000022 115 O 3.414739 2.999476 0.793986 -0.645246 39.543748 0.66600385E+03 0.16848697E+05 9.097010 7.980828 0.288575 2.129623 0.994864 28.825708 77.097852 0.675097 0.358633 -1.142129 -0.043663 -0.024005 -0.026273 0.056329 0.028484 -0.021528 0.017450 0.134558 0.145251 -0.100385 0.032699 0.067686 9.666232 7.957003 1.561492 3.016163 8.626763 2.663327 12.414931 -0.000023 116 O 0.407923 1.967919 13.475946 -0.634584 40.725236 0.65407328E+03 0.16476827E+05 9.355241 7.930647 0.218167 2.114611 0.993299 28.614063 76.438687 0.674275 0.360597 -1.140255 -0.002982 -0.045608 0.030700 0.055059 -0.023322 -0.017820 -0.053851 0.084614 -0.014034 -0.085601 0.034315 0.051287 10.412367 9.185560 -3.173782 2.542837 13.682141 -3.738859 8.369399 -0.000027 117 O -0.791923 3.514885 10.926757 -0.694290 43.849450 0.71251404E+03 0.18420725E+05 9.931177 8.351182 -0.034216 2.005286 0.994296 30.394093 83.484361 0.645445 0.367057 -1.130056 -0.013737 -0.067126 -0.024399 0.072732 0.011218 -0.018091 0.048294 0.073145 -0.166975 -0.088847 0.021488 0.067359 10.986202 15.061084 4.545606 2.062199 9.239049 0.031465 8.658474 -0.000020 118 O 7.345034 3.292714 9.671794 -0.587264 31.986808 0.51496103E+03 0.12229646E+05 7.884651 6.984368 0.511109 2.216096 0.996122 27.507052 71.537656 0.726032 0.355231 -1.143601 -0.009450 -0.037484 0.027391 0.047377 -0.065027 0.001974 0.012993 -0.010294 0.073030 -0.078433 0.023142 0.055291 8.380964 7.150804 -0.198004 1.860045 6.421292 -2.485583 11.570797 -0.000015 119 O 2.987945 3.489549 13.778417 -0.713406 45.198686 0.80390288E+03 0.21389150E+05 10.067503 8.840447 -0.037507 1.994538 0.994815 31.019306 86.028406 0.631452 0.364566 -1.133614 0.046853 -0.011392 -0.057702 0.075197 0.037326 -0.043769 0.014479 -0.075310 0.016805 -0.080425 0.029781 0.050644 10.743640 10.249610 -1.760567 -3.190764 8.529742 2.244845 13.451568 -0.000032 120 O 2.586509 3.136220 11.659667 -0.569207 29.695392 0.49299759E+03 0.11576792E+05 7.481565 6.821372 0.652630 2.276542 0.995212 27.021589 69.794097 0.736941 0.353940 -1.145074 0.027916 -0.013734 -0.017528 0.035710 0.043577 0.057967 -0.047563 -0.008445 -0.026698 -0.100573 0.046754 0.053819 7.803709 9.221288 -1.284112 2.331293 6.076639 -1.063915 8.113198 -0.000023 121 O 1.004694 5.625141 10.746438 -0.675052 42.941737 0.71059925E+03 0.18321037E+05 9.741942 8.314320 -0.001734 2.031930 0.992439 29.617007 80.693205 0.651210 0.364804 -1.134133 0.049102 0.020844 -0.028004 0.060248 -0.001950 -0.057160 0.008182 -0.094186 -0.055708 -0.086254 0.027811 0.058443 10.545531 10.336034 3.664976 -1.254623 11.801354 -3.620998 9.499206 -0.000020 122 O 0.735971 7.169214 9.273347 -0.622263 26.919019 0.44074974E+03 0.10050333E+05 6.853925 6.315247 0.894274 2.332066 0.998878 27.324406 69.238515 0.791586 0.339328 -1.158785 0.049538 0.032370 0.021791 0.063061 -0.051271 0.006131 0.011506 0.027856 0.102522 -0.071779 0.033781 0.037998 6.990589 7.674200 -0.242990 2.175586 5.457396 -1.175470 7.840171 -0.000011 123 O 6.629437 5.550774 7.781352 -0.704881 44.809028 0.68854525E+03 0.17582734E+05 9.958816 8.108291 0.169154 2.068023 0.996219 30.015552 80.930474 0.669876 0.358061 -1.141401 -0.057093 0.017395 0.002899 0.059754 -0.006121 -0.020250 -0.051284 0.002228 -0.172946 -0.085488 0.033247 0.052241 11.074228 15.757352 -4.030106 0.469693 7.326467 0.744295 10.138864 -0.000016 124 O 4.783720 5.811620 6.644178 -0.575752 30.355794 0.46364274E+03 0.10691813E+05 7.561405 6.541190 0.884080 2.346808 0.998133 26.785291 67.938078 0.767497 0.346068 -1.154745 -0.015405 0.058751 0.007306 0.061175 0.050914 0.038968 -0.021419 -0.051944 0.137151 -0.094126 0.034146 0.059980 8.325098 6.626263 -0.009830 1.893023 5.299615 2.119294 13.049416 -0.000014 125 O 6.500444 3.465152 1.651956 -0.623132 36.644435 0.61351650E+03 0.15169437E+05 8.592335 7.604600 0.431371 2.193748 0.993079 27.898638 73.197354 0.700818 0.353474 -1.149006 0.058078 -0.024323 0.002633 0.063021 0.013224 -0.002330 -0.067417 0.072344 -0.045725 -0.090151 0.034461 0.055690 9.186102 7.879963 -2.599965 1.889486 10.827484 -3.041856 8.850859 -0.000026 126 O 7.271828 2.981290 3.670367 -0.659112 39.485169 0.63880091E+03 0.16005738E+05 9.127627 7.809258 0.299557 2.127891 0.994959 29.007562 77.414414 0.682827 0.358002 -1.141716 0.038479 0.003516 -0.076551 0.085750 0.050205 -0.003409 0.022935 0.108015 0.085385 -0.092205 0.031745 0.060460 10.001916 7.342440 0.455589 1.931385 8.078506 4.045680 14.584802 -0.000022 127 O 1.755174 6.308194 13.747879 -0.645246 39.543744 0.66600380E+03 0.16848695E+05 9.097010 7.980828 0.288575 2.129623 0.994864 28.825707 77.097846 0.675097 0.358633 -1.142129 0.043662 0.024005 0.026274 0.056329 0.028484 -0.021528 0.017450 0.134558 0.145251 -0.100385 0.032699 0.067686 9.666231 7.957002 1.561492 3.016162 8.626762 2.663327 12.414929 -0.000022 128 O 4.761990 7.339751 1.065919 -0.634584 40.725219 0.65407293E+03 0.16476816E+05 9.355239 7.930645 0.218167 2.114611 0.993299 28.614056 76.438662 0.674275 0.360597 -1.140255 0.002982 0.045608 -0.030700 0.055059 -0.023321 -0.017820 -0.053852 0.084614 -0.014035 -0.085602 0.034315 0.051287 10.412363 9.185558 -3.173781 2.542836 13.682136 -3.738858 8.369396 -0.000028 129 O 5.961836 5.792785 3.615108 -0.694290 43.849430 0.71251363E+03 0.18420712E+05 9.931174 8.351179 -0.034215 2.005286 0.994296 30.394086 83.484331 0.645445 0.367057 -1.130056 0.013737 0.067126 0.024399 0.072732 0.011218 -0.018091 0.048294 0.073145 -0.166975 -0.088847 0.021489 0.067359 10.986198 15.061079 4.545605 2.062198 9.239046 0.031465 8.658470 -0.000020 130 O -2.175121 6.014956 4.870071 -0.587264 31.986796 0.51496079E+03 0.12229639E+05 7.884649 6.984366 0.511109 2.216097 0.996122 27.507046 71.537634 0.726032 0.355231 -1.143601 0.009450 0.037484 -0.027390 0.047378 -0.065027 0.001974 0.012994 -0.010294 0.073030 -0.078433 0.023142 0.055291 8.380962 7.150802 -0.198004 1.860045 6.421291 -2.485582 11.570794 -0.000015 131 O 2.181968 5.818121 0.763448 -0.713406 45.198687 0.80390291E+03 0.21389151E+05 10.067503 8.840447 -0.037505 1.994539 0.994815 31.019307 86.028408 0.631452 0.364566 -1.133614 -0.046853 0.011392 0.057702 0.075197 0.037325 -0.043769 0.014478 -0.075310 0.016806 -0.080425 0.029781 0.050644 10.743640 10.249610 -1.760567 -3.190764 8.529742 2.244845 13.451568 -0.000031 132 O 2.583404 6.171450 2.882198 -0.569207 29.695382 0.49299736E+03 0.11576785E+05 7.481563 6.821371 0.652631 2.276542 0.995212 27.021584 69.794079 0.736941 0.353940 -1.145074 -0.027916 0.013734 0.017528 0.035710 0.043578 0.057967 -0.047563 -0.008445 -0.026697 -0.100573 0.046754 0.053819 7.803707 9.221286 -1.284111 2.331292 6.076638 -1.063914 8.113196 -0.000024 133 O 4.165219 3.682529 3.795427 -0.675052 42.941746 0.71059943E+03 0.18321043E+05 9.741943 8.314321 -0.001734 2.031930 0.992439 29.617011 80.693220 0.651210 0.364804 -1.134133 -0.049103 -0.020844 0.028005 0.060248 -0.001950 -0.057160 0.008182 -0.094185 -0.055708 -0.086254 0.027811 0.058442 10.545533 10.336035 3.664976 -1.254623 11.801355 -3.621000 9.499208 -0.000021 134 O 4.433942 2.138456 5.268518 -0.622263 26.919034 0.44075007E+03 0.10050342E+05 6.853928 6.315249 0.894273 2.332065 0.998878 27.324417 69.238551 0.791585 0.339328 -1.158785 -0.049538 -0.032370 -0.021791 0.063061 -0.051271 0.006131 0.011506 0.027856 0.102522 -0.071779 0.033781 0.037998 6.990592 7.674203 -0.242990 2.175587 5.457398 -1.175471 7.840174 -0.000011 135 O -1.459524 3.756896 6.760513 -0.704881 44.809053 0.68854573E+03 0.17582750E+05 9.958821 8.108295 0.169153 2.068023 0.996219 30.015562 80.930514 0.669876 0.358061 -1.141401 0.057093 -0.017395 -0.002899 0.059754 -0.006120 -0.020250 -0.051284 0.002228 -0.172946 -0.085488 0.033247 0.052241 11.074233 15.757358 -4.030108 0.469694 7.326470 0.744296 10.138869 -0.000016 136 O 0.386193 3.496050 7.897687 -0.575752 30.355794 0.46364273E+03 0.10691812E+05 7.561406 6.541190 0.884081 2.346808 0.998133 26.785288 67.938072 0.767497 0.346068 -1.154745 0.015405 -0.058751 -0.007306 0.061175 0.050914 0.038968 -0.021419 -0.051943 0.137150 -0.094126 0.034146 0.059979 8.325098 6.626263 -0.009830 1.893023 5.299616 2.119295 13.049417 -0.000014 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000354 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= 10799 The rms potential error without charges in kcal/mol is= 6.82889 The rms potential error with partial charges in kcal/mol is= 1.32063 The RRMSE value at monopole order= 0.19339 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.32022 The RRMSE value at monopole order with cloud penetration is= 0.19333 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59549 The RRMSE value at dipole order= 0.08720 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57550 The RRMSE value at dipole order with cloud penetration= 0.08427 ****************************************************** 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.