72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.109200 0.000000 0.000000 }, { 0.000000 7.686600 0.000000 }, { -0.656357 0.000000 22.689208 }] Nd 2.220793 3.867897 19.377037 2.044944 Nd 2.903871 0.024597 14.656775 2.044943 Nd 3.232050 3.818703 3.312171 2.044944 Nd 2.548972 -0.024597 8.032433 2.044943 H 1.345491 5.557412 17.266487 0.385170 H 2.182501 4.865618 13.885795 0.425235 H -0.207630 3.677269 16.279507 0.112490 H 0.338548 4.374444 14.167141 0.113082 H 3.779174 1.714112 16.767325 0.385170 H 2.942163 1.022318 20.148017 0.425235 H 5.332294 7.520569 17.754305 0.112490 H 4.786117 0.531144 19.866671 0.113082 H 4.107352 2.129188 5.422721 0.385170 H 3.270342 2.820982 8.803413 0.425234 H 5.660473 4.009331 6.409701 0.112490 H 5.114295 3.312156 8.522067 0.113082 H 1.673669 5.972488 5.921883 0.385170 H 2.510680 6.664282 2.541191 0.425235 H 0.120549 0.166031 4.934903 0.112490 H 0.666726 7.155456 2.822537 0.113082 C 1.771064 3.034670 16.134296 0.614414 C 0.660493 4.128473 16.215977 0.068096 C 0.692169 4.937103 14.888658 0.043263 C -0.147568 6.237676 14.963533 0.621508 C 3.566728 4.426713 -0.027227 0.504707 C 3.353600 6.877970 17.899516 0.614414 C 4.464172 0.285173 17.817835 0.068096 C 4.432495 1.093803 19.145154 0.043263 C 5.272232 2.394376 19.070279 0.621508 C 2.214294 0.583413 11.371831 0.504707 C 3.681779 4.651930 6.554912 0.614414 C 4.792350 3.558127 6.473231 0.068096 C 4.760674 2.749497 7.800550 0.043264 C 5.600411 1.448924 7.725675 0.621508 C 2.542472 3.259887 0.027227 0.504704 C 2.099243 0.808630 4.789692 0.614414 C 0.988671 7.401427 4.871373 0.068096 C 1.020348 6.592797 3.544054 0.043264 C 0.180611 5.292224 3.618929 0.621508 C 3.238549 7.103187 11.317377 0.504704 O 2.653531 3.083095 17.053209 -0.643133 O 1.746461 2.196830 15.210845 -0.614214 O 0.834009 4.925573 17.398085 -0.605198 O 2.053042 5.314515 14.559665 -0.587065 O 0.479857 7.326867 14.836473 -0.624825 O 4.726842 6.115459 15.115550 -0.622204 O 3.186774 4.862543 21.491218 -0.624558 O 4.028038 4.851013 1.068662 -0.611712 O 2.471134 6.926395 16.980603 -0.643132 O 3.378204 6.040130 18.822967 -0.614214 O 4.290655 1.082273 16.635727 -0.605198 O 3.071623 1.471215 19.474147 -0.587066 O 4.644807 3.483567 19.197339 -0.624826 O 0.397823 2.272159 18.918262 -0.622203 O 1.937891 1.019243 12.542594 -0.624557 O 1.752983 1.007713 10.275942 -0.611712 O 2.799312 4.603505 5.635999 -0.643133 O 3.706382 5.489770 7.478363 -0.614214 O 4.618834 2.761027 5.291123 -0.605198 O 3.399801 2.372085 8.129543 -0.587065 O 4.972986 0.359733 7.852735 -0.624826 O 0.726001 1.571141 7.573658 -0.622203 O 2.266069 2.824057 1.197990 -0.624557 O 1.424805 2.835587 21.620546 -0.611712 O 2.981709 0.760205 5.708605 -0.643132 O 2.074639 1.646470 3.866241 -0.614214 O 1.162188 6.604327 6.053481 -0.605198 O 2.381220 6.215385 3.215061 -0.587065 O 0.808036 4.203033 3.491869 -0.624826 O 5.055020 5.414441 3.770946 -0.622204 O 3.514952 6.667357 10.146614 -0.624557 O 3.699860 6.678887 12.413266 -0.611712 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 Nd 2.220793 3.867897 19.377037 2.044944 141.720106 0.36482563E+04 0.13006008E+06 17.560244 16.041775 2.771774 2.502219 0.999645 86.372202 209.683010 0.649526 0.264515 -1.337976 0.030755 0.001619 0.010255 0.032460 -0.026169 -0.079461 0.078760 0.006977 -0.425620 -0.186077 0.044649 0.141429 19.034117 18.175539 1.093387 1.340577 16.434544 -0.618007 22.492266 0.000023 2 Nd 2.903871 0.024597 14.656775 2.044943 141.720278 0.36482616E+04 0.13006032E+06 17.560259 16.041788 2.771775 2.502219 0.999645 86.372236 209.683142 0.649526 0.264515 -1.337976 -0.030755 0.001619 -0.010255 0.032460 0.026169 -0.079462 -0.078760 0.006977 -0.425621 -0.186078 0.044649 0.141429 19.034134 18.175551 -1.093386 1.340576 16.434562 0.618008 22.492289 0.000026 3 Nd 3.232050 3.818703 3.312171 2.044944 141.720158 0.36482580E+04 0.13006016E+06 17.560250 16.041780 2.771773 2.502219 0.999645 86.372201 209.683027 0.649526 0.264515 -1.337976 -0.030755 -0.001619 -0.010255 0.032459 -0.026169 -0.079461 0.078760 0.006978 -0.425622 -0.186078 0.044649 0.141429 19.034123 18.175545 1.093388 1.340577 16.434549 -0.618007 22.492274 0.000036 4 Nd 2.548972 -0.024597 8.032433 2.044943 141.720263 0.36482610E+04 0.13006029E+06 17.560258 16.041787 2.771774 2.502219 0.999645 86.372228 209.683118 0.649526 0.264515 -1.337976 0.030755 -0.001618 0.010254 0.032460 0.026169 -0.079461 -0.078760 0.006977 -0.425623 -0.186078 0.044650 0.141428 19.034133 18.175550 -1.093387 1.340577 16.434560 0.618008 22.492289 0.000026 5 H 1.345491 5.557412 17.266487 0.385170 0.410519 0.24477019E+01 0.18719202E+02 1.083671 1.050596 -1.286062 2.403258 0.998411 2.636178 7.578102 0.473623 1.691003 -0.631281 0.004464 0.015044 -0.005005 0.016472 -0.000072 -0.002728 0.009425 -0.004624 0.026309 -0.008571 -0.005922 0.014493 1.106788 1.118430 0.234965 0.023040 1.264225 0.024980 0.937707 0.000001 6 H 2.182501 4.865618 13.885795 0.425235 0.390942 0.23519117E+01 0.17425796E+02 0.986489 0.984579 -1.221297 2.505835 0.999847 2.016499 5.315276 0.534839 1.545652 -0.659787 0.006585 -0.022090 -0.026923 0.035443 -0.000110 -0.004938 0.016085 0.009651 0.021899 -0.018828 0.000441 0.018387 0.984736 0.968767 -0.015905 -0.109029 0.931658 0.070870 1.053782 0.000000 7 H -0.207630 3.677269 16.279507 0.112490 0.972743 0.73374778E+01 0.70914838E+02 1.664747 1.614717 -0.917880 2.451328 0.996887 3.515390 9.956590 0.475596 1.332532 -0.697630 -0.049211 -0.020589 0.008539 0.054023 0.008894 -0.002288 0.008362 0.005876 0.009506 -0.014721 0.004551 0.010170 1.697516 2.046330 0.349539 -0.105667 1.653936 -0.101496 1.392281 -0.000001 8 H 0.338548 4.374444 14.167141 0.113082 1.183414 0.95903190E+01 0.97561676E+02 1.810338 1.781926 -0.737610 2.533871 0.999185 3.368814 9.299913 0.484934 1.241588 -0.721300 -0.020142 -0.029934 -0.040328 0.054112 0.009942 -0.000678 0.004915 0.015377 0.023127 -0.017313 0.007125 0.010187 1.807661 1.678455 0.134045 0.213192 1.819450 0.284477 1.925077 -0.000002 9 H 3.779174 1.714112 16.767325 0.385170 0.410519 0.24476995E+01 0.18719178E+02 1.083670 1.050596 -1.286061 2.403258 0.998411 2.636177 7.578098 0.473623 1.691003 -0.631281 -0.004464 0.015044 0.005005 0.016472 0.000072 -0.002728 -0.009425 -0.004624 0.026309 -0.008571 -0.005922 0.014494 1.106787 1.118429 -0.234964 0.023040 1.264225 -0.024980 0.937707 0.000001 10 H 2.942163 1.022318 20.148017 0.425235 0.390941 0.23519084E+01 0.17425766E+02 0.986488 0.984579 -1.221297 2.505835 0.999847 2.016497 5.315270 0.534839 1.545652 -0.659787 -0.006585 -0.022090 0.026923 0.035443 0.000110 -0.004938 -0.016085 0.009651 0.021899 -0.018828 0.000441 0.018387 0.984735 0.968767 0.015905 -0.109029 0.931657 -0.070870 1.053781 -0.000000 11 H 5.332294 7.520569 17.754305 0.112490 0.972743 0.73374728E+01 0.70914775E+02 1.664747 1.614717 -0.917880 2.451328 0.996887 3.515390 9.956588 0.475596 1.332531 -0.697630 0.049211 -0.020589 -0.008539 0.054023 -0.008894 -0.002288 -0.008362 0.005876 0.009506 -0.014721 0.004551 0.010170 1.697515 2.046328 -0.349539 -0.105666 1.653935 0.101496 1.392281 -0.000001 12 H 4.786117 0.531144 19.866671 0.113082 1.183414 0.95903217E+01 0.97561696E+02 1.810337 1.781925 -0.737610 2.533871 0.999185 3.368814 9.299908 0.484934 1.241587 -0.721300 0.020142 -0.029934 0.040328 0.054112 -0.009942 -0.000678 -0.004915 0.015377 0.023127 -0.017313 0.007125 0.010187 1.807660 1.678454 -0.134046 0.213192 1.819449 -0.284477 1.925076 -0.000002 13 H 4.107352 2.129188 5.422721 0.385170 0.410519 0.24477020E+01 0.18719203E+02 1.083671 1.050597 -1.286062 2.403258 0.998411 2.636178 7.578103 0.473623 1.691004 -0.631281 -0.004464 -0.015044 0.005005 0.016472 -0.000072 -0.002728 0.009425 -0.004624 0.026309 -0.008571 -0.005922 0.014493 1.106788 1.118430 0.234965 0.023040 1.264226 0.024980 0.937708 0.000001 14 H 3.270342 2.820982 8.803413 0.425234 0.390942 0.23519119E+01 0.17425798E+02 0.986489 0.984580 -1.221296 2.505835 0.999847 2.016499 5.315277 0.534838 1.545653 -0.659787 -0.006585 0.022090 0.026923 0.035443 -0.000110 -0.004938 0.016085 0.009651 0.021899 -0.018828 0.000441 0.018387 0.984736 0.968768 -0.015905 -0.109029 0.931658 0.070870 1.053782 0.000000 15 H 5.660473 4.009331 6.409701 0.112490 0.972744 0.73374835E+01 0.70914901E+02 1.664748 1.614718 -0.917880 2.451328 0.996887 3.515391 9.956591 0.475596 1.332531 -0.697630 0.049211 0.020589 -0.008540 0.054023 0.008894 -0.002288 0.008362 0.005876 0.009506 -0.014721 0.004551 0.010170 1.697516 2.046330 0.349539 -0.105667 1.653936 -0.101496 1.392281 -0.000001 16 H 5.114295 3.312156 8.522067 0.113082 1.183413 0.95903109E+01 0.97561570E+02 1.810337 1.781925 -0.737610 2.533871 0.999185 3.368813 9.299908 0.484934 1.241588 -0.721300 0.020142 0.029934 0.040328 0.054112 0.009942 -0.000678 0.004915 0.015377 0.023127 -0.017313 0.007125 0.010187 1.807659 1.678454 0.134045 0.213192 1.819449 0.284477 1.925076 -0.000002 17 H 1.673669 5.972488 5.921883 0.385170 0.410518 0.24476982E+01 0.18719168E+02 1.083670 1.050596 -1.286061 2.403258 0.998411 2.636177 7.578100 0.473623 1.691005 -0.631281 0.004464 -0.015044 -0.005005 0.016472 0.000072 -0.002728 -0.009425 -0.004624 0.026309 -0.008571 -0.005922 0.014494 1.106787 1.118429 -0.234964 0.023040 1.264225 -0.024980 0.937707 0.000001 18 H 2.510680 6.664282 2.541191 0.425235 0.390942 0.23519134E+01 0.17425810E+02 0.986489 0.984579 -1.221296 2.505835 0.999847 2.016499 5.315274 0.534839 1.545650 -0.659788 0.006585 0.022090 -0.026923 0.035443 0.000110 -0.004938 -0.016085 0.009651 0.021899 -0.018828 0.000441 0.018387 0.984736 0.968767 0.015905 -0.109030 0.931658 -0.070870 1.053782 -0.000000 19 H 0.120549 0.166031 4.934903 0.112490 0.972743 0.73374778E+01 0.70914833E+02 1.664747 1.614717 -0.917879 2.451328 0.996887 3.515391 9.956590 0.475596 1.332531 -0.697630 -0.049211 0.020589 0.008539 0.054023 -0.008894 -0.002288 -0.008362 0.005876 0.009506 -0.014721 0.004551 0.010170 1.697515 2.046329 -0.349539 -0.105666 1.653935 0.101496 1.392281 -0.000001 20 H 0.666726 7.155456 2.822537 0.113082 1.183414 0.95903221E+01 0.97561704E+02 1.810338 1.781925 -0.737611 2.533870 0.999185 3.368814 9.299909 0.484934 1.241587 -0.721300 -0.020142 0.029934 -0.040328 0.054112 -0.009942 -0.000678 -0.004915 0.015377 0.023128 -0.017313 0.007125 0.010187 1.807660 1.678455 -0.134046 0.213192 1.819449 -0.284477 1.925076 -0.000002 21 C 1.771064 3.034670 16.134296 0.614414 21.398742 0.25680810E+03 0.53690884E+04 7.171395 5.753816 -0.095147 2.028360 0.999293 22.505711 63.925140 0.606010 0.483431 -1.010706 0.055917 -0.053608 -0.002232 0.077496 0.073726 -0.038272 -0.062579 0.009600 -0.032277 -0.078907 -0.039644 0.118551 7.991480 7.232898 -2.254591 1.481160 9.284804 1.730835 7.456739 0.000002 22 C 0.660493 4.128473 16.215977 0.068096 25.140839 0.39312618E+03 0.90197204E+04 7.641045 6.714538 -0.211102 1.975962 0.996573 26.149847 74.453686 0.620745 0.430063 -1.054842 -0.011435 0.116506 0.087285 0.146024 0.047904 -0.002665 0.042137 -0.018722 0.135851 -0.078691 0.006808 0.071884 8.325971 7.615409 -1.101731 0.105420 9.729357 -0.810402 7.633146 -0.000002 23 C 0.692169 4.937103 14.888658 0.043263 24.586900 0.37232126E+03 0.83660599E+04 7.263264 6.321278 0.081360 2.064086 0.998727 25.517442 70.213614 0.677298 0.402460 -1.080299 0.128884 -0.006403 0.009192 0.129369 0.066821 -0.009842 0.008810 0.135708 -0.002673 -0.096270 0.000247 0.096023 7.915970 8.148287 -1.230053 -0.157943 8.735504 -1.237613 6.864118 0.000001 24 C -0.147568 6.237676 14.963533 0.621508 21.845132 0.24805680E+03 0.51411165E+04 7.274621 5.668284 -0.066450 2.047400 0.999229 22.133603 62.584858 0.608438 0.485717 -1.009564 -0.045017 0.057701 0.007771 0.073595 0.008515 0.018512 0.010839 -0.011885 0.367007 -0.072276 -0.052601 0.124877 8.249215 11.787680 -0.548478 -0.467420 8.704768 -0.436596 4.255196 0.000002 25 C 3.566728 4.426713 -0.027227 0.504707 25.849686 0.28914060E+03 0.61760091E+04 7.825526 5.931405 -0.008933 2.031000 0.999243 23.551361 65.825398 0.628449 0.456286 -1.033873 0.108941 0.109446 -0.006911 0.154578 -0.116691 -0.023017 0.013213 0.044881 -0.311672 -0.106856 -0.066389 0.173245 8.893987 6.100248 2.097657 0.395180 6.467385 0.166372 14.114328 0.000008 26 C 3.353600 6.877970 17.899516 0.614414 21.398733 0.25680800E+03 0.53690859E+04 7.171393 5.753815 -0.095147 2.028360 0.999293 22.505711 63.925142 0.606010 0.483431 -1.010706 -0.055917 -0.053608 0.002232 0.077496 -0.073726 -0.038272 0.062579 0.009600 -0.032277 -0.078907 -0.039644 0.118551 7.991478 7.232895 2.254585 1.481163 9.284796 -1.730834 7.456742 0.000002 27 C 4.464172 0.285173 17.817835 0.068096 25.140829 0.39312609E+03 0.90197180E+04 7.641044 6.714538 -0.211102 1.975961 0.996573 26.149848 74.453693 0.620745 0.430063 -1.054842 0.011435 0.116506 -0.087285 0.146024 -0.047904 -0.002665 -0.042137 -0.018722 0.135851 -0.078691 0.006808 0.071884 8.325969 7.615407 1.101725 0.105420 9.729354 0.810403 7.633145 -0.000003 28 C 4.432495 1.093803 19.145154 0.043263 24.586904 0.37232127E+03 0.83660602E+04 7.263264 6.321278 0.081359 2.064085 0.998727 25.517445 70.213620 0.677298 0.402460 -1.080299 -0.128884 -0.006403 -0.009193 0.129370 -0.066821 -0.009842 -0.008810 0.135708 -0.002673 -0.096270 0.000247 0.096024 7.915970 8.148289 1.230049 -0.157945 8.735503 1.237615 6.864117 0.000001 29 C 5.272232 2.394376 19.070279 0.621508 21.845141 0.24805699E+03 0.51411214E+04 7.274623 5.668286 -0.066451 2.047399 0.999229 22.133602 62.584856 0.608438 0.485717 -1.009564 0.045017 0.057701 -0.007771 0.073595 -0.008515 0.018512 -0.010839 -0.011885 0.367007 -0.072276 -0.052601 0.124877 8.249217 11.787683 0.548479 -0.467420 8.704771 0.436596 4.255198 0.000001 30 C 2.214294 0.583413 11.371831 0.504707 25.849684 0.28914058E+03 0.61760089E+04 7.825527 5.931406 -0.008933 2.031000 0.999243 23.551360 65.825407 0.628449 0.456286 -1.033873 -0.108941 0.109446 0.006911 0.154578 0.116691 -0.023017 -0.013214 0.044882 -0.311673 -0.106856 -0.066389 0.173245 8.893988 6.100251 -2.097659 0.395182 6.467389 -0.166371 14.114325 0.000008 31 C 3.681779 4.651930 6.554912 0.614414 21.398739 0.25680806E+03 0.53690872E+04 7.171394 5.753815 -0.095147 2.028360 0.999293 22.505709 63.925132 0.606010 0.483431 -1.010706 -0.055917 0.053608 0.002231 0.077496 0.073726 -0.038272 -0.062579 0.009600 -0.032277 -0.078907 -0.039644 0.118551 7.991480 7.232898 -2.254591 1.481160 9.284803 1.730835 7.456738 0.000002 32 C 4.792350 3.558127 6.473231 0.068096 25.140839 0.39312618E+03 0.90197205E+04 7.641046 6.714539 -0.211101 1.975962 0.996573 26.149848 74.453693 0.620745 0.430063 -1.054842 0.011435 -0.116506 -0.087285 0.146025 0.047903 -0.002665 0.042137 -0.018722 0.135850 -0.078691 0.006808 0.071884 8.325971 7.615410 -1.101731 0.105420 9.729358 -0.810402 7.633147 -0.000003 33 C 4.760674 2.749497 7.800550 0.043264 24.586899 0.37232124E+03 0.83660592E+04 7.263263 6.321278 0.081360 2.064086 0.998727 25.517439 70.213598 0.677298 0.402460 -1.080299 -0.128884 0.006403 -0.009193 0.129369 0.066821 -0.009842 0.008810 0.135708 -0.002672 -0.096270 0.000247 0.096023 7.915969 8.148286 -1.230053 -0.157943 8.735503 -1.237613 6.864117 0.000002 34 C 5.600411 1.448924 7.725675 0.621508 21.845127 0.24805675E+03 0.51411151E+04 7.274620 5.668283 -0.066450 2.047400 0.999229 22.133600 62.584845 0.608438 0.485717 -1.009564 0.045017 -0.057701 -0.007771 0.073595 0.008515 0.018512 0.010839 -0.011885 0.367007 -0.072276 -0.052601 0.124877 8.249213 11.787677 -0.548478 -0.467420 8.704766 -0.436596 4.255196 0.000002 35 C 2.542472 3.259887 0.027227 0.504704 25.849718 0.28914101E+03 0.61760204E+04 7.825534 5.931411 -0.008934 2.030999 0.999243 23.551379 65.825470 0.628448 0.456286 -1.033873 -0.108941 -0.109446 0.006911 0.154578 -0.116691 -0.023017 0.013214 0.044881 -0.311674 -0.106857 -0.066389 0.173246 8.893996 6.100254 2.097659 0.395181 6.467391 0.166372 14.114344 0.000008 36 C 2.099243 0.808630 4.789692 0.614414 21.398732 0.25680799E+03 0.53690855E+04 7.171392 5.753815 -0.095147 2.028360 0.999293 22.505710 63.925136 0.606010 0.483431 -1.010706 0.055917 0.053608 -0.002231 0.077496 -0.073726 -0.038272 0.062579 0.009599 -0.032277 -0.078907 -0.039644 0.118551 7.991477 7.232894 2.254585 1.481163 9.284795 -1.730834 7.456741 0.000002 37 C 0.988671 7.401427 4.871373 0.068096 25.140832 0.39312616E+03 0.90197203E+04 7.641045 6.714539 -0.211102 1.975961 0.996573 26.149852 74.453711 0.620745 0.430063 -1.054841 -0.011435 -0.116506 0.087285 0.146024 -0.047904 -0.002665 -0.042137 -0.018722 0.135850 -0.078691 0.006808 0.071884 8.325970 7.615408 1.101725 0.105420 9.729355 0.810403 7.633147 -0.000001 38 C 1.020348 6.592797 3.544054 0.043264 24.586899 0.37232119E+03 0.83660578E+04 7.263263 6.321277 0.081359 2.064085 0.998727 25.517441 70.213605 0.677298 0.402460 -1.080299 0.128884 0.006403 0.009192 0.129370 -0.066821 -0.009842 -0.008810 0.135708 -0.002672 -0.096270 0.000247 0.096023 7.915968 8.148287 1.230048 -0.157945 8.735502 1.237614 6.864116 0.000001 39 C 0.180611 5.292224 3.618929 0.621508 21.845138 0.24805696E+03 0.51411202E+04 7.274621 5.668285 -0.066450 2.047400 0.999229 22.133599 62.584836 0.608438 0.485717 -1.009564 -0.045017 -0.057701 0.007772 0.073596 -0.008515 0.018512 -0.010839 -0.011885 0.367007 -0.072276 -0.052601 0.124877 8.249215 11.787679 0.548479 -0.467420 8.704769 0.436596 4.255197 0.000001 40 C 3.238549 7.103187 11.317377 0.504704 25.849718 0.28914101E+03 0.61760207E+04 7.825535 5.931411 -0.008933 2.030999 0.999243 23.551381 65.825487 0.628448 0.456286 -1.033873 0.108941 -0.109446 -0.006911 0.154578 0.116691 -0.023017 -0.013213 0.044881 -0.311674 -0.106857 -0.066389 0.173245 8.893997 6.100257 -2.097661 0.395182 6.467395 -0.166371 14.114341 0.000008 41 O 2.653531 3.083095 17.053209 -0.643133 39.527893 0.67716431E+03 0.17230460E+05 9.229314 8.133406 0.070193 2.060898 0.994522 29.035812 78.301224 0.657084 0.366338 -1.134223 0.025261 -0.027974 -0.061846 0.072426 0.037682 0.024246 -0.053047 0.055849 0.001620 -0.086304 0.039211 0.047093 9.888002 11.057270 -1.755161 3.833565 8.199533 -0.032301 10.407204 -0.000007 42 O 1.746461 2.196830 15.210845 -0.614214 40.219518 0.59913715E+03 0.14791532E+05 9.311351 7.619750 0.324172 2.144329 0.995385 28.507348 75.824309 0.682704 0.363401 -1.136047 -0.047859 0.027574 0.014940 0.057219 0.071053 -0.027393 0.017290 -0.055125 0.099249 -0.100593 0.040848 0.059744 10.419932 6.269434 -0.816289 -0.028264 14.381993 5.435941 10.608368 -0.000007 43 O 0.834009 4.925573 17.398085 -0.605198 30.530885 0.57339026E+03 0.14172839E+05 8.032374 7.633401 -0.302598 1.940897 0.997554 28.865933 79.941468 0.650253 0.381081 -1.109047 -0.061258 -0.062324 -0.147613 0.171541 0.066409 0.013315 0.102940 -0.105347 0.084814 -0.111357 -0.040538 0.151895 8.300822 7.124045 1.221814 0.416043 9.628168 1.247645 8.150253 -0.000001 44 O 2.053042 5.314515 14.559665 -0.587065 30.462484 0.53603874E+03 0.12987033E+05 8.017423 7.385089 -0.325235 1.960509 0.996065 27.612263 74.926766 0.662591 0.381546 -1.112236 -0.104197 -0.046473 0.070863 0.134307 0.023845 -0.088098 0.055173 0.186907 0.012277 -0.136778 -0.009642 0.146420 8.472084 10.921017 1.623619 -2.012895 7.458951 -0.411240 7.036284 0.000001 45 O 0.479857 7.326867 14.836473 -0.624825 39.086896 0.64140004E+03 0.16129794E+05 9.166539 7.931098 0.221970 2.100896 0.995894 29.175085 78.681045 0.662273 0.367764 -1.131067 -0.058972 0.008384 0.014556 0.061318 0.072032 0.008844 -0.004653 -0.082301 0.195346 -0.116066 0.050389 0.065677 9.874795 11.250522 3.778707 -0.774257 12.092724 -0.723184 6.281138 -0.000007 46 O 4.726842 6.115459 15.115550 -0.622204 42.180082 0.61700134E+03 0.15335795E+05 9.634230 7.736832 0.258433 2.126173 0.994777 28.496777 75.905910 0.677352 0.363807 -1.136401 0.043443 -0.030138 0.014252 0.054761 0.028115 0.001941 0.006169 0.109792 0.190360 -0.093599 0.029624 0.063975 11.054998 19.741071 -0.910734 -0.455124 6.894573 -0.180250 6.529351 -0.000007 47 O 3.186774 4.862543 21.491218 -0.624558 40.589861 0.58498101E+03 0.14353335E+05 9.317040 7.455289 0.290391 2.101324 0.998482 29.371427 77.835597 0.700610 0.356302 -1.141874 0.067912 0.029477 0.084415 0.112281 -0.079016 -0.033995 -0.024299 0.020223 0.173718 -0.118056 0.046627 0.071429 10.678698 6.277704 0.827438 -1.748301 7.039511 -2.371715 18.718878 -0.000008 48 O 4.028038 4.851013 1.068662 -0.611712 37.827949 0.54748120E+03 0.13198166E+05 8.841748 7.179430 0.577309 2.202694 0.999193 28.700387 75.120916 0.719647 0.353055 -1.145739 0.035962 0.039569 -0.096572 0.110387 -0.078198 0.026612 0.048581 0.042168 0.082730 -0.115749 0.045637 0.070112 10.022433 6.982169 1.164973 2.679641 6.388622 2.710978 16.696507 -0.000006 49 O 2.471134 6.926395 16.980603 -0.643132 39.527891 0.67716404E+03 0.17230452E+05 9.229313 8.133404 0.070193 2.060898 0.994522 29.035815 78.301233 0.657084 0.366338 -1.134223 -0.025261 -0.027974 0.061846 0.072426 -0.037682 0.024246 0.053047 0.055849 0.001620 -0.086304 0.039211 0.047093 9.888001 11.057265 1.755160 3.833566 8.199531 0.032300 10.407207 -0.000007 50 O 3.378204 6.040130 18.822967 -0.614214 40.219529 0.59913738E+03 0.14791539E+05 9.311353 7.619752 0.324171 2.144328 0.995385 28.507351 75.824323 0.682704 0.363401 -1.136047 0.047859 0.027574 -0.014940 0.057219 -0.071053 -0.027393 -0.017290 -0.055126 0.099250 -0.100593 0.040849 0.059744 10.419934 6.269435 0.816284 -0.028260 14.381994 -5.435943 10.608372 -0.000007 51 O 4.290655 1.082273 16.635727 -0.605198 30.530864 0.57338975E+03 0.14172823E+05 8.032370 7.633398 -0.302599 1.940897 0.997554 28.865926 79.941441 0.650253 0.381081 -1.109047 0.061258 -0.062324 0.147612 0.171541 -0.066409 0.013315 -0.102940 -0.105347 0.084815 -0.111357 -0.040538 0.151895 8.300819 7.124041 -1.221815 0.416045 9.628166 -1.247644 8.150249 -0.000001 52 O 3.071623 1.471215 19.474147 -0.587066 30.462478 0.53603839E+03 0.12987023E+05 8.017420 7.385085 -0.325234 1.960510 0.996066 27.612261 74.926747 0.662592 0.381546 -1.112236 0.104197 -0.046473 -0.070863 0.134307 -0.023845 -0.088098 -0.055173 0.186907 0.012278 -0.136778 -0.009642 0.146420 8.472081 10.921016 -1.623617 -2.012898 7.458946 0.411240 7.036282 0.000001 53 O 4.644807 3.483567 19.197339 -0.624826 39.086901 0.64140022E+03 0.16129800E+05 9.166541 7.931100 0.221968 2.100896 0.995894 29.175087 78.681058 0.662273 0.367764 -1.131067 0.058972 0.008384 -0.014557 0.061318 -0.072032 0.008844 0.004653 -0.082301 0.195347 -0.116066 0.050389 0.065677 9.874797 11.250522 -3.778706 -0.774257 12.092728 0.723184 6.281140 -0.000007 54 O 0.397823 2.272159 18.918262 -0.622203 42.180096 0.61700182E+03 0.15335810E+05 9.634233 7.736835 0.258432 2.126173 0.994777 28.496777 75.905909 0.677352 0.363807 -1.136401 -0.043443 -0.030138 -0.014252 0.054761 -0.028115 0.001941 -0.006169 0.109792 0.190360 -0.093599 0.029624 0.063975 11.055001 19.741075 0.910736 -0.455123 6.894575 0.180250 6.529353 -0.000007 55 O 1.937891 1.019243 12.542594 -0.624557 40.589841 0.58498065E+03 0.14353323E+05 9.317037 7.455286 0.290394 2.101325 0.998482 29.371417 77.835562 0.700611 0.356302 -1.141874 -0.067912 0.029477 -0.084416 0.112281 0.079016 -0.033996 0.024299 0.020224 0.173718 -0.118056 0.046627 0.071429 10.678694 6.277702 -0.827439 -1.748300 7.039509 2.371716 18.718871 -0.000007 56 O 1.752983 1.007713 10.275942 -0.611712 37.828001 0.54748226E+03 0.13198199E+05 8.841758 7.179439 0.577309 2.202694 0.999193 28.700398 75.120974 0.719647 0.353055 -1.145739 -0.035962 0.039569 0.096572 0.110387 0.078198 0.026612 -0.048581 0.042169 0.082731 -0.115750 0.045637 0.070112 10.022444 6.982181 -1.164976 2.679649 6.388629 -2.710981 16.696521 -0.000005 57 O 2.799312 4.603505 5.635999 -0.643133 39.527888 0.67716420E+03 0.17230457E+05 9.229313 8.133406 0.070194 2.060898 0.994522 29.035810 78.301216 0.657084 0.366338 -1.134223 -0.025261 0.027973 0.061846 0.072426 0.037682 0.024246 -0.053047 0.055850 0.001620 -0.086304 0.039211 0.047094 9.888002 11.057269 -1.755161 3.833565 8.199532 -0.032301 10.407204 -0.000007 58 O 3.706382 5.489770 7.478363 -0.614214 40.219532 0.59913739E+03 0.14791540E+05 9.311354 7.619753 0.324171 2.144328 0.995385 28.507351 75.824325 0.682704 0.363401 -1.136047 0.047859 -0.027574 -0.014940 0.057219 0.071053 -0.027393 0.017290 -0.055125 0.099249 -0.100593 0.040848 0.059744 10.419935 6.269435 -0.816289 -0.028264 14.381998 5.435944 10.608372 -0.000008 59 O 4.618834 2.761027 5.291123 -0.605198 30.530883 0.57339021E+03 0.14172837E+05 8.032372 7.633400 -0.302597 1.940897 0.997554 28.865933 79.941462 0.650253 0.381081 -1.109047 0.061258 0.062324 0.147613 0.171541 0.066409 0.013315 0.102940 -0.105347 0.084814 -0.111357 -0.040538 0.151895 8.300821 7.124044 1.221815 0.416043 9.628167 1.247645 8.150251 -0.000001 60 O 3.399801 2.372085 8.129543 -0.587065 30.462468 0.53603840E+03 0.12987023E+05 8.017419 7.385085 -0.325236 1.960509 0.996066 27.612256 74.926735 0.662592 0.381546 -1.112236 0.104197 0.046473 -0.070863 0.134307 0.023845 -0.088098 0.055173 0.186907 0.012278 -0.136778 -0.009642 0.146420 8.472079 10.921010 1.623618 -2.012894 7.458947 -0.411239 7.036281 0.000001 61 O 4.972986 0.359733 7.852735 -0.624826 39.086906 0.64140025E+03 0.16129801E+05 9.166542 7.931100 0.221969 2.100896 0.995894 29.175087 78.681057 0.662273 0.367764 -1.131067 0.058972 -0.008385 -0.014557 0.061318 0.072032 0.008844 -0.004653 -0.082301 0.195346 -0.116066 0.050389 0.065677 9.874797 11.250525 3.778708 -0.774257 12.092727 -0.723184 6.281139 -0.000007 62 O 0.726001 1.571141 7.573658 -0.622203 42.180069 0.61700112E+03 0.15335788E+05 9.634229 7.736831 0.258433 2.126173 0.994777 28.496771 75.905892 0.677352 0.363807 -1.136401 -0.043443 0.030138 -0.014252 0.054761 0.028115 0.001941 0.006169 0.109792 0.190360 -0.093599 0.029624 0.063975 11.054996 19.741067 -0.910733 -0.455123 6.894572 -0.180250 6.529350 -0.000008 63 O 2.266069 2.824057 1.197990 -0.624557 40.589816 0.58498020E+03 0.14353309E+05 9.317032 7.455283 0.290392 2.101325 0.998482 29.371410 77.835534 0.700611 0.356302 -1.141874 -0.067912 -0.029477 -0.084416 0.112281 -0.079016 -0.033995 -0.024299 0.020223 0.173718 -0.118057 0.046627 0.071429 10.678689 6.277699 0.827437 -1.748299 7.039505 -2.371713 18.718863 -0.000008 64 O 1.424805 2.835587 21.620546 -0.611712 37.827945 0.54748113E+03 0.13198164E+05 8.841747 7.179430 0.577309 2.202694 0.999193 28.700385 75.120911 0.719647 0.353055 -1.145739 -0.035962 -0.039569 0.096572 0.110387 -0.078198 0.026612 0.048581 0.042167 0.082730 -0.115749 0.045637 0.070112 10.022432 6.982169 1.164973 2.679641 6.388621 2.710977 16.696505 -0.000006 65 O 2.981709 0.760205 5.708605 -0.643132 39.527885 0.67716391E+03 0.17230448E+05 9.229312 8.133403 0.070194 2.060898 0.994522 29.035813 78.301223 0.657085 0.366338 -1.134223 0.025261 0.027974 -0.061846 0.072426 -0.037682 0.024246 0.053048 0.055850 0.001620 -0.086304 0.039211 0.047093 9.888000 11.057264 1.755160 3.833565 8.199530 0.032299 10.407206 -0.000007 66 O 2.074639 1.646470 3.866241 -0.614214 40.219532 0.59913744E+03 0.14791541E+05 9.311354 7.619753 0.324171 2.144328 0.995385 28.507352 75.824328 0.682704 0.363401 -1.136047 -0.047859 -0.027574 0.014940 0.057219 -0.071053 -0.027393 -0.017290 -0.055126 0.099250 -0.100593 0.040849 0.059744 10.419934 6.269435 0.816284 -0.028260 14.381995 -5.435943 10.608373 -0.000008 67 O 1.162188 6.604327 6.053481 -0.605198 30.530870 0.57338989E+03 0.14172827E+05 8.032370 7.633398 -0.302598 1.940897 0.997554 28.865930 79.941451 0.650253 0.381081 -1.109047 -0.061258 0.062324 -0.147613 0.171541 -0.066409 0.013315 -0.102940 -0.105347 0.084815 -0.111357 -0.040538 0.151895 8.300819 7.124041 -1.221815 0.416045 9.628166 -1.247644 8.150249 -0.000001 68 O 2.381220 6.215385 3.215061 -0.587065 30.462468 0.53603816E+03 0.12987016E+05 8.017419 7.385084 -0.325236 1.960509 0.996065 27.612257 74.926735 0.662592 0.381546 -1.112236 -0.104197 0.046473 0.070863 0.134307 -0.023845 -0.088098 -0.055173 0.186907 0.012278 -0.136778 -0.009642 0.146420 8.472080 10.921013 -1.623616 -2.012898 7.458945 0.411240 7.036281 0.000001 69 O 0.808036 4.203033 3.491869 -0.624826 39.086907 0.64140035E+03 0.16129804E+05 9.166542 7.931101 0.221967 2.100896 0.995894 29.175089 78.681067 0.662273 0.367764 -1.131067 -0.058972 -0.008385 0.014557 0.061318 -0.072032 0.008844 0.004652 -0.082301 0.195347 -0.116066 0.050389 0.065677 9.874798 11.250524 -3.778706 -0.774257 12.092729 0.723184 6.281140 -0.000008 70 O 5.055020 5.414441 3.770946 -0.622204 42.180088 0.61700167E+03 0.15335805E+05 9.634231 7.736834 0.258433 2.126173 0.994777 28.496774 75.905897 0.677352 0.363807 -1.136401 0.043443 0.030138 0.014252 0.054761 -0.028115 0.001941 -0.006169 0.109792 0.190360 -0.093599 0.029624 0.063975 11.054999 19.741072 0.910736 -0.455123 6.894574 0.180250 6.529352 -0.000008 71 O 3.514952 6.667357 10.146614 -0.624557 40.589872 0.58498114E+03 0.14353339E+05 9.317044 7.455291 0.290392 2.101325 0.998482 29.371418 77.835588 0.700610 0.356302 -1.141874 0.067912 -0.029478 0.084416 0.112281 0.079016 -0.033996 0.024299 0.020223 0.173719 -0.118056 0.046627 0.071429 10.678703 6.277706 -0.827439 -1.748301 7.039514 2.371718 18.718888 -0.000007 72 O 3.699860 6.678887 12.413266 -0.611712 37.827985 0.54748191E+03 0.13198188E+05 8.841755 7.179436 0.577309 2.202694 0.999193 28.700391 75.120947 0.719647 0.353055 -1.145739 0.035962 -0.039569 -0.096573 0.110387 0.078198 0.026612 -0.048581 0.042168 0.082731 -0.115749 0.045637 0.070112 10.022441 6.982178 -1.164976 2.679648 6.388627 -2.710980 16.696518 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000028 The total net atomic charge of the unit cell is -0.000004 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= 11128 The rms potential error without charges in kcal/mol is= 6.36506 The rms potential error with partial charges in kcal/mol is= 1.67350 The RRMSE value at monopole order= 0.26292 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.67971 The RRMSE value at monopole order with cloud penetration is= 0.26390 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.83931 The RRMSE value at dipole order= 0.13186 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.81556 The RRMSE value at dipole order with cloud penetration= 0.12813 ****************************************************** 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.