152 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.024500 0.000000 0.000000 }, { -0.716016 13.004804 0.000000 }, { -6.154138 -6.502292 14.204022 }] Y 2.944535 3.219554 10.961244 1.885411 Y -2.944375 -3.219384 10.961244 1.885019 Y 9.565009 3.117021 3.859233 1.885411 Y 2.743532 9.887842 3.859233 1.885019 Y 6.154344 6.502510 13.975621 1.852704 Y -0.357958 6.502455 6.873610 1.852704 Y 6.512303 0.000056 7.210814 1.869376 Y 6.154243 6.502403 0.108803 1.869376 H 6.456662 4.559568 10.843350 0.123067 H -3.559964 6.466058 8.971260 0.117750 H 7.523386 3.517854 7.087807 0.124626 H 4.244090 0.295240 4.005534 0.122135 H 6.188532 3.230409 2.053902 0.111794 H 3.126359 1.316088 0.298284 0.118589 H 6.567997 -4.559400 10.843350 0.121993 H 2.844080 6.538885 8.971260 0.122016 H 4.785202 9.487059 7.087807 0.124935 H 8.780469 -0.295178 4.005534 0.122253 H 6.119982 9.774427 2.053902 0.112839 H 9.182130 11.688720 0.298284 0.118101 H 10.709919 6.697503 3.741339 0.123067 H -0.576331 9.805637 1.869249 0.117750 H 9.611138 7.705346 -0.014204 0.124626 H 0.419537 -2.248445 11.107545 0.122135 H 3.243372 -0.145583 9.155913 0.111794 H 1.500288 -3.308365 7.400295 0.118589 H 1.598620 6.307359 3.741339 0.121993 H -0.139658 3.199196 1.869249 0.122016 H 2.697346 5.299458 -0.014204 0.124935 H -0.419374 2.248617 11.107545 0.122253 H -3.243238 0.145725 9.155913 0.112839 H -1.500180 3.308479 7.400295 0.118101 C 6.791041 3.855994 8.965579 -0.043247 C 6.986678 4.679207 10.087696 -0.104823 C 7.978715 5.680576 10.079174 -0.043960 C -4.233126 5.823621 8.968419 -0.094259 C 8.617605 5.029019 7.863347 -0.031727 C 7.630864 4.049757 7.843461 -0.103562 C 5.767803 2.829915 8.988305 0.652676 C -4.894604 6.577917 11.263789 0.689912 C 9.503944 5.205874 6.636119 0.662653 C 3.515437 0.684070 2.178897 -0.045995 C 4.364724 0.824530 3.249880 -0.111699 C 5.413813 1.759575 3.215791 -0.042439 C 5.531859 2.572366 2.073787 -0.122843 C 4.714261 2.424103 0.997122 -0.027904 C 3.682005 1.443541 1.034053 -0.110202 C 2.392126 -0.345911 2.227191 0.663894 C 6.397153 1.854519 4.337908 0.689883 C -1.283589 -3.202975 14.008006 0.665521 C 6.233591 -3.855855 8.965579 -0.046663 C 5.321954 8.325754 10.087696 -0.104067 C 4.329917 7.324384 10.079174 -0.041651 C 3.517241 7.181322 8.968419 -0.100729 C 3.690994 7.975907 7.863347 -0.033424 C 4.677735 8.955169 7.843461 -0.100898 C 7.256828 -2.829776 8.988305 0.656597 C 4.178753 6.427061 11.263789 0.687337 C 2.804637 7.799032 6.636119 0.661092 C 9.509095 -0.684036 2.178897 -0.048707 C 8.659824 -0.824479 3.249880 -0.110382 C 6.894719 11.245279 3.215791 -0.042026 C 6.776655 10.432470 2.073787 -0.125259 C 7.594238 10.580716 0.997122 -0.025841 C 8.626494 11.561279 1.034053 -0.109278 C 10.632406 0.345945 2.227191 0.662472 C 6.627410 -1.854451 4.337908 0.694742 C 1.283794 3.203192 14.008006 0.663136 C 9.989026 6.992698 1.863568 -0.043247 C 10.800239 7.233295 2.985685 -0.104823 C -1.278942 8.278881 2.977163 -0.043960 C -1.180790 9.098175 1.866408 -0.094259 C 11.059862 8.880987 0.761336 -0.031727 C 10.136327 7.841903 0.741450 -0.103562 C 9.020751 5.914599 1.886294 0.652676 C -0.391270 8.479164 4.161778 0.689912 C 5.033587 3.273416 13.738130 0.662653 C 0.847835 -2.954620 9.280908 -0.045995 C 0.941394 -2.098895 10.351891 -0.111699 C 1.817352 -0.999990 10.317802 -0.042439 C 2.622425 -0.837438 9.175798 -0.122843 C 2.519333 -1.661951 8.099133 -0.027904 C 1.597002 -2.746552 8.136064 -0.110202 C -0.118834 -4.132854 9.329202 0.663894 C 1.858093 -0.012916 11.439919 0.689883 C 3.384632 -1.457785 6.905995 0.665521 C 2.319485 6.012135 1.863568 -0.046663 C 1.508289 5.771555 2.985685 -0.104067 C 0.562970 4.725969 2.977163 -0.041651 C 0.464801 3.906658 1.866408 -0.100729 C 1.248633 4.123829 0.761336 -0.033424 C 2.172168 5.162913 0.741450 -0.100898 C 3.287761 7.090234 1.886294 0.656597 C -0.324685 4.525704 4.161778 0.687337 C -5.033386 -3.273203 13.738130 0.661092 C -0.847700 2.954763 9.280908 -0.048707 C -0.941242 2.099056 10.351891 -0.110382 C -1.817201 1.000149 10.317802 -0.042025 C -2.622290 0.837580 9.175798 -0.125259 C -2.519214 1.662077 8.099133 -0.025841 C -1.596883 2.746678 8.136064 -0.109277 C 0.118970 4.132999 9.329202 0.662472 C -1.857926 0.013093 11.439919 0.694742 C 9.639970 1.457892 6.905995 0.663136 O 5.697403 1.979393 8.030954 -0.634935 O 4.910740 2.854631 9.928611 -0.643863 O -5.377495 6.241101 12.340454 -0.626013 O -4.236112 7.628704 11.087660 -0.652073 O -2.498797 5.927642 6.749751 -0.648160 O 9.177912 4.621950 5.567977 -0.618127 O 1.521882 -0.318607 1.340860 -0.628315 O 2.412080 -1.133994 3.201587 -0.616915 O 7.426527 2.485250 4.141893 -0.657960 O 6.096698 1.303123 5.394688 -0.608911 O -1.749663 -3.585325 12.902934 -0.604442 O 5.532392 4.383919 -0.031249 -0.666445 O 7.327214 -1.979269 8.030954 -0.635737 O 8.113905 -2.854478 9.928611 -0.644556 O 4.661660 6.763894 12.340454 -0.625257 O 3.520259 5.376272 11.087660 -0.650113 O 1.782880 7.077267 6.749751 -0.647863 O 3.130654 8.382940 5.567977 -0.616782 O 11.502638 0.318628 1.340860 -0.627261 O 10.612467 1.134044 3.201587 -0.616315 O 4.882018 10.519618 4.141893 -0.660915 O 6.927881 -1.303040 5.394688 -0.610792 O 1.749852 3.585524 12.902934 -0.603118 O 6.776092 8.620884 -0.031249 -0.666071 O 8.175386 5.797549 0.928943 -0.634935 O 9.092547 5.060191 2.826600 -0.643863 O -0.701030 7.978488 5.238443 -0.626014 O 0.621728 9.194427 3.985649 -0.652073 O 5.698092 4.333308 13.851762 -0.648160 O 4.468469 2.915775 12.669988 -0.618127 O -0.759746 8.004522 8.442871 -0.628315 O -0.906822 -4.156256 10.303598 -0.616915 O 2.431282 1.049575 11.243904 -0.657960 O 1.324049 -0.343230 12.496699 -0.608911 O 3.028482 -1.944173 5.800923 -0.604442 O 4.431209 -0.737318 7.070762 -0.666445 O 4.133112 7.207270 0.928943 -0.635737 O 3.215979 7.944657 2.826600 -0.644556 O -0.014909 5.026397 5.238443 -0.625257 O -1.337685 3.810438 3.985649 -0.650113 O -5.697889 -4.333093 13.851762 -0.647863 O -4.468284 -2.915579 12.669988 -0.616782 O 0.043854 5.000413 8.442871 -0.627261 O 0.906973 4.156415 10.303598 -0.616315 O -2.431117 -1.049401 11.243904 -0.660915 O -1.323866 0.343424 12.496699 -0.610792 O 9.996103 1.944263 5.800923 -0.603118 O 8.593395 0.737427 7.070762 -0.666071 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 Y 2.944535 3.219554 10.961244 1.885411 195.770744 0.41912207E+04 0.16147387E+06 25.425987 20.056056 0.112777 1.765707 0.998753 70.635554 205.091957 0.441736 0.359900 -1.186796 0.009397 0.006218 -0.016643 0.020098 -0.052990 0.042834 0.021449 -0.034069 0.381280 -0.127977 -0.008287 0.136265 29.764459 33.606646 4.338569 -1.396352 30.066723 -1.667814 25.620009 0.000002 2 Y -2.944375 -3.219384 10.961244 1.885019 196.007320 0.41973750E+04 0.16177927E+06 25.451495 20.075258 0.112348 1.765479 0.998770 70.665660 205.259836 0.441352 0.360061 -1.186598 -0.008893 -0.006572 -0.016311 0.019705 -0.051904 -0.042547 -0.021366 -0.032292 0.384022 -0.127016 -0.010052 0.137068 29.795093 33.641164 4.345819 1.399668 30.098815 1.668855 25.645300 0.000003 3 Y 9.565009 3.117021 3.859233 1.885411 195.770792 0.41912217E+04 0.16147392E+06 25.425992 20.056059 0.112759 1.765702 0.998754 70.635561 205.091993 0.441736 0.359900 -1.186796 0.005692 0.009724 -0.016643 0.020098 -0.050799 0.019061 0.043949 0.045497 0.381280 -0.127977 -0.008288 0.136265 29.764465 29.601127 4.118031 -1.588529 34.072258 -1.485924 25.620011 0.000004 4 Y 2.743532 9.887842 3.859233 1.885019 196.007295 0.41973748E+04 0.16177925E+06 25.451494 20.075258 0.112347 1.765479 0.998770 70.665659 205.259837 0.441352 0.360061 -1.186598 -0.006073 -0.009240 -0.016311 0.019705 -0.049817 -0.018994 -0.043657 0.043494 0.384022 -0.127016 -0.010053 0.137068 29.795089 29.632416 4.125103 1.589383 34.107554 1.489298 25.645297 0.000004 5 Y 6.154344 6.502510 13.975621 1.852704 235.495902 0.47530867E+04 0.18870875E+06 28.503610 21.454224 0.081245 1.749760 0.998946 71.982422 211.205591 0.424824 0.363146 -1.185784 0.000221 -0.000147 0.006781 0.006786 -0.099273 0.000035 -0.000033 0.005160 -0.127331 -0.078085 -0.042444 0.120529 34.252433 33.169889 6.695305 -0.000410 31.721607 0.000914 37.865803 0.000014 6 Y -0.357958 6.502455 6.873610 1.852704 235.495882 0.47530864E+04 0.18870874E+06 28.503609 21.454223 0.081245 1.749760 0.998946 71.982421 211.205587 0.424824 0.363146 -1.185784 -0.000159 0.000212 0.006780 0.006786 -0.098956 -0.000035 0.000033 0.016668 -0.127331 -0.078085 -0.042444 0.120528 34.252432 30.990958 6.575341 0.000935 33.900538 -0.000357 37.865799 0.000013 7 Y 6.512303 0.000056 7.210814 1.869376 199.332747 0.42010406E+04 0.16206132E+06 25.703815 20.059896 0.096074 1.759237 0.998890 71.067000 206.954740 0.442030 0.359196 -1.186539 0.000913 0.000410 0.011590 0.011633 -0.071565 -0.000315 -0.000069 0.084025 0.390683 -0.148099 0.017871 0.130228 30.326157 29.259566 4.871555 -0.001295 35.958481 0.001083 25.760424 0.000009 8 Y 6.154243 6.502403 0.108803 1.869376 199.332713 0.42010405E+04 0.16206131E+06 25.703812 20.059896 0.096074 1.759237 0.998890 71.067001 206.954743 0.442030 0.359196 -1.186539 0.000359 0.000934 0.011590 0.011633 -0.075744 -0.000052 -0.000319 -0.067803 0.390683 -0.148099 0.017870 0.130228 30.326152 35.403411 5.209819 0.001155 29.814624 -0.001234 25.760421 0.000009 9 H 6.456662 4.559568 10.843350 0.123067 1.026965 0.76241596E+01 0.75191275E+02 1.778313 1.688387 -1.380094 2.232235 0.993199 3.827213 11.337467 0.442943 1.402114 -0.681514 -0.020774 -0.010635 0.033003 0.040421 -0.000674 -0.007543 -0.005498 -0.003177 0.011766 -0.009684 -0.000752 0.010436 1.817469 1.810882 0.109405 -0.461734 1.541970 -0.002028 2.099554 0.000000 10 H -3.559964 6.466058 8.971260 0.117750 1.082603 0.80948899E+01 0.80140806E+02 1.760555 1.676568 -1.412725 2.209669 0.993348 3.734514 10.688081 0.475117 1.302156 -0.702009 0.028206 0.023696 0.001733 0.036879 0.006498 0.006288 -0.005396 0.000012 -0.005245 -0.012179 0.004707 0.007472 1.782916 1.937388 0.439376 -0.092549 1.865795 0.104499 1.545564 0.000000 11 H 7.523386 3.517854 7.087807 0.124626 1.048276 0.77932226E+01 0.77241078E+02 1.800156 1.705201 -1.392203 2.227578 0.993093 3.823963 11.336745 0.441682 1.399154 -0.682229 -0.008186 -0.020097 -0.034893 0.041090 -0.000532 0.006853 0.008721 0.005232 0.015027 -0.011611 -0.001111 0.012722 1.841947 1.560268 0.104834 -0.007749 1.837953 0.473121 2.127621 0.000000 12 H 4.244090 0.295240 4.005534 0.122135 1.094998 0.81346416E+01 0.81092524E+02 1.816396 1.713168 -1.384747 2.227178 0.993081 3.805963 11.135018 0.454120 1.352984 -0.691381 -0.008589 -0.016071 0.036083 0.040423 -0.002535 -0.006533 -0.007949 0.007858 0.021118 -0.012955 0.000230 0.012725 1.860889 1.587220 0.117583 0.025244 1.844316 -0.488890 2.151131 0.000000 13 H 6.188532 3.230409 2.053902 0.111794 1.147093 0.87215566E+01 0.87570818E+02 1.792848 1.710962 -1.515594 2.153460 0.992710 3.791962 10.768267 0.484644 1.258688 -0.711216 0.022493 0.024749 -0.000731 0.033451 0.007245 -0.005175 0.006831 -0.002558 0.003151 -0.012938 0.004784 0.008154 1.810726 1.932930 0.444763 0.101400 1.908344 -0.119917 1.590903 0.000001 14 H 3.126359 1.316088 0.298284 0.118589 1.063839 0.79037115E+01 0.78663275E+02 1.818661 1.717393 -1.408109 2.213834 0.992823 3.901668 11.615780 0.439770 1.399393 -0.681758 -0.018434 -0.007289 -0.033249 0.038709 -0.001479 0.006459 0.002848 -0.002208 0.022894 -0.008707 -0.001975 0.010683 1.864741 1.896083 0.112904 0.486774 1.564470 -0.000210 2.133671 -0.000000 15 H 6.567997 -4.559400 10.843350 0.121993 1.030948 0.76594487E+01 0.75622527E+02 1.782392 1.691839 -1.379252 2.231823 0.993141 3.834818 11.364270 0.442691 1.401367 -0.681642 0.020973 0.010676 0.033412 0.040868 -0.000498 0.007632 0.005556 -0.003166 0.011086 -0.009679 -0.000803 0.010482 1.821809 1.815182 0.109806 0.463993 1.544859 0.002140 2.105385 0.000000 16 H 2.844080 6.538885 8.971260 0.122016 1.072655 0.80064812E+01 0.79068538E+02 1.751692 1.668943 -1.409847 2.212421 0.993361 3.716629 10.632587 0.475413 1.304586 -0.701501 -0.027352 -0.022700 0.001518 0.035577 0.006316 -0.006397 0.005503 -0.000312 -0.005116 -0.012220 0.004966 0.007253 1.773707 1.926478 0.434832 0.091829 1.855612 -0.103718 1.539030 0.000000 17 H 4.785202 9.487059 7.087807 0.124935 1.047249 0.77839382E+01 0.77135421E+02 1.799988 1.704976 -1.393844 2.227039 0.993042 3.822609 11.336218 0.441350 1.400453 -0.681988 0.008305 0.020137 -0.034176 0.040527 -0.000430 -0.006736 -0.008754 0.004854 0.016132 -0.011475 -0.001405 0.012880 1.841790 1.559954 0.104786 0.007689 1.837793 -0.473268 2.127623 0.000000 18 H 8.780469 -0.295178 4.005534 0.122253 1.092475 0.81145153E+01 0.80881312E+02 1.817766 1.714342 -1.388188 2.226643 0.993077 3.805067 11.149446 0.452436 1.358200 -0.690379 0.009135 0.016304 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0.078790 11.123850 6.797197 -0.074030 -1.116561 14.285688 7.081924 12.288664 0.000000 136 O -0.906822 -4.156256 10.303598 -0.616915 36.297634 0.48580235E+03 0.11332941E+05 8.514025 6.680121 0.639411 2.255346 0.998032 27.300012 69.616357 0.762224 0.344461 -1.156232 0.094429 -0.073514 0.023991 0.122052 -0.042470 0.007303 -0.037585 0.053302 0.152212 -0.082274 0.012260 0.070014 9.766104 11.892167 0.134063 -5.937312 6.327067 0.780481 11.079079 -0.000000 137 O 2.431282 1.049575 11.243904 -0.657960 42.034009 0.58472651E+03 0.14351224E+05 9.524817 7.463869 0.293285 2.133525 0.995242 28.569235 75.818883 0.698495 0.357278 -1.140640 -0.006554 -0.100337 0.053182 0.113749 -0.021813 0.028446 -0.029350 0.065038 -0.134760 -0.063511 -0.009379 0.072889 10.872670 8.500455 4.931393 -0.141971 16.958062 0.740304 7.159492 -0.000000 138 O 1.324049 -0.343230 12.496699 -0.608911 40.346816 0.57508537E+03 0.14076212E+05 9.368734 7.474411 0.117994 2.088542 0.995553 28.081961 74.773565 0.686910 0.364295 -1.133482 0.057752 -0.007000 -0.043271 0.072503 -0.022577 0.024952 -0.057256 0.082809 -0.036393 -0.082178 0.006880 0.075298 10.650575 8.653703 0.783001 -3.971708 6.858993 -0.476516 16.439030 -0.000000 139 O 3.028482 -1.944173 5.800923 -0.604442 40.141502 0.57695225E+03 0.14114036E+05 9.307834 7.455344 0.199558 2.110995 0.995731 28.156530 74.617097 0.693055 0.361266 -1.137405 -0.021926 0.057041 0.045012 0.075898 -0.039085 0.064060 -0.007927 -0.065079 -0.048807 -0.088905 0.012460 0.076444 10.587665 6.740311 0.823455 1.157921 8.112126 3.345390 16.910557 -0.000001 140 O 4.431209 -0.737318 7.070762 -0.666445 44.207971 0.63388331E+03 0.15858521E+05 9.860560 7.765079 0.223721 2.101069 0.995703 29.133395 77.798026 0.686340 0.356709 -1.142270 -0.101171 -0.012828 -0.042968 0.110663 -0.017295 0.026607 -0.014854 -0.036312 -0.174173 -0.067787 0.008614 0.059173 11.269022 16.185179 5.867157 -1.202002 10.156264 -0.273438 7.465622 -0.000001 141 O 4.133112 7.207270 0.928943 -0.635737 39.048335 0.52446199E+03 0.12469541E+05 8.956358 6.942505 0.504199 2.198842 0.997729 27.948541 71.918024 0.747515 0.344627 -1.156253 -0.096963 0.049817 -0.010080 0.109477 -0.037130 -0.001134 -0.053669 0.067912 0.163176 -0.094433 0.016492 0.077941 10.389925 12.972919 0.647899 -6.617331 6.388319 0.234001 11.808539 0.000000 142 O 3.215979 7.944657 2.826600 -0.644556 41.929195 0.55655987E+03 0.13429365E+05 9.391188 7.166584 0.425733 2.171522 0.997756 28.134697 72.909831 0.733531 0.346054 -1.155172 0.028649 -0.099463 -0.015487 0.104659 -0.049316 0.047775 -0.010004 -0.020803 0.145923 -0.082747 0.001853 0.080894 10.955452 6.670973 -0.119476 -1.111413 13.536207 7.102082 12.659175 0.000001 143 O -0.014909 5.026397 5.238443 -0.625257 37.548223 0.52525356E+03 0.12569280E+05 8.867411 7.083698 0.224421 2.124391 0.995351 27.881090 73.420652 0.714467 0.358247 -1.138161 0.008816 -0.076168 -0.050938 0.092054 -0.033241 0.050630 -0.009250 -0.057669 -0.036767 -0.071841 0.007160 0.064681 10.063072 6.477853 0.851892 0.564449 8.009986 4.020617 15.701377 -0.000002 144 O -1.337685 3.810438 3.985649 -0.650113 42.990010 0.60878141E+03 0.15084295E+05 9.680981 7.618670 0.192890 2.095398 0.996271 28.769925 76.571251 0.691376 0.357543 -1.141085 0.096563 0.007925 0.042013 0.105604 -0.027894 0.031530 -0.020279 -0.050449 -0.165949 -0.069686 -0.003532 0.073217 11.037553 15.833184 5.649659 -1.026418 10.018765 0.008850 7.260709 -0.000001 145 O -5.697889 -4.333093 13.851762 -0.647863 41.239871 0.58454830E+03 0.14353452E+05 9.425283 7.471356 0.196038 2.102234 0.995099 28.632433 76.137341 0.696563 0.358104 -1.139371 0.010575 0.093134 -0.029136 0.098157 -0.016055 0.021945 -0.031271 0.051033 -0.148768 -0.066311 0.002910 0.063401 10.697368 8.783154 5.005254 0.277601 15.937811 1.121262 7.371139 -0.000001 146 O -4.468284 -2.915579 12.669988 -0.616782 39.549408 0.58074560E+03 0.14240025E+05 9.217116 7.484620 0.172160 2.096058 0.995944 28.446939 75.646332 0.690552 0.361730 -1.136250 -0.066351 0.003343 0.037457 0.076267 -0.028094 0.015376 -0.056342 0.064039 -0.008339 -0.076303 0.008749 0.067554 10.366239 8.377608 0.978540 -3.607318 6.822018 -0.775648 15.899090 -0.000001 147 O 0.043854 5.000413 8.442871 -0.627261 42.451737 0.55115157E+03 0.13297546E+05 9.518228 7.199881 0.255729 2.131043 0.995495 27.819147 72.642091 0.719772 0.352704 -1.146999 0.016953 -0.053593 0.073945 0.092884 -0.046998 -0.046246 0.015643 -0.005098 0.106341 -0.070735 -0.006922 0.077658 11.124691 6.797346 -0.073940 1.116712 14.286625 -7.082576 12.290101 0.000000 148 O 0.906973 4.156415 10.303598 -0.616315 36.307555 0.48592371E+03 0.11336749E+05 8.516491 6.681733 0.642772 2.256348 0.998074 27.299999 69.624716 0.761981 0.344541 -1.156138 -0.095395 0.074058 0.023552 0.123043 -0.042512 -0.006759 0.036991 0.054228 0.151001 -0.082277 0.013219 0.069057 9.769124 11.896017 0.133974 5.940154 6.328306 -0.780383 11.083049 -0.000000 149 O -2.431117 -1.049401 11.243904 -0.660915 42.035812 0.58486401E+03 0.14354100E+05 9.520665 7.460979 0.294957 2.133817 0.995354 28.581850 75.827890 0.699225 0.356918 -1.141035 0.004909 0.097310 0.053648 0.111227 -0.022565 -0.027723 0.030068 0.066619 -0.131530 -0.063249 -0.010002 0.073251 10.867777 8.497212 4.928898 0.142069 16.949130 -0.740008 7.156989 -0.000000 150 O -1.323866 0.343424 12.496699 -0.610792 40.375246 0.57566689E+03 0.14093643E+05 9.371681 7.476995 0.123373 2.090261 0.995587 28.096502 74.814461 0.686973 0.364178 -1.133602 -0.056356 0.007704 -0.041725 0.070543 -0.023765 -0.024934 0.056587 0.082643 -0.033921 -0.081438 0.005822 0.075617 10.653907 8.656693 0.783079 3.972731 6.861370 0.475499 16.443657 -0.000000 151 O 9.996103 1.944263 5.800923 -0.603118 40.127028 0.57671301E+03 0.14107224E+05 9.306991 7.455043 0.193364 2.108978 0.995685 28.148678 74.602439 0.692871 0.361386 -1.137270 0.021785 -0.057101 0.046263 0.076651 -0.038947 -0.064319 0.007993 -0.064709 -0.044007 -0.088831 0.012672 0.076159 10.586306 6.739795 0.823255 -1.157397 8.110746 -3.343712 16.908376 -0.000001 152 O 8.593395 0.737427 7.070762 -0.666071 44.180789 0.63341127E+03 0.15843579E+05 9.855933 7.761719 0.223677 2.101165 0.995618 29.124990 77.764988 0.686558 0.356666 -1.142318 0.102440 0.013920 -0.042795 0.111889 -0.016970 -0.026370 0.014937 -0.037253 -0.175463 -0.068085 0.008699 0.059386 11.263240 16.176664 5.863506 1.200047 10.151145 0.272671 7.461912 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000015 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= 86936 The rms potential error without charges in kcal/mol is= 5.64207 The rms potential error with partial charges in kcal/mol is= 2.03602 The RRMSE value at monopole order= 0.36086 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.05177 The RRMSE value at monopole order with cloud penetration is= 0.36366 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39009 The RRMSE value at dipole order= 0.06914 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40167 The RRMSE value at dipole order with cloud penetration= 0.07119 ****************************************************** 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.