52 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.716600 0.000000 0.000000 }, { 0.000000 11.926000 0.000000 }, { -2.026239 0.000000 12.213057 }] Nd 6.289051 6.184108 8.191786 1.963808 Nd 5.246491 0.221108 10.127800 1.963809 Nd 1.401310 5.741892 4.021271 1.963810 Nd 2.443870 11.704892 2.085257 1.963811 C -0.501470 5.983274 6.682985 0.539085 C 3.790528 6.728649 6.084545 0.531309 C 5.208923 8.937344 9.553053 0.531970 C 6.331828 9.456125 8.600435 0.522103 C 2.320412 0.020274 11.636601 0.539085 C 0.054652 0.765649 0.021984 0.531308 C 6.326619 2.974344 8.766532 0.531973 C 5.203714 3.493125 9.719151 0.522106 C 8.191831 5.942726 5.530072 0.539085 C 3.899833 5.197351 6.128512 0.531309 C 2.481438 2.988656 2.660004 0.531970 C 1.358533 2.469875 3.612622 0.522103 C 5.369949 -0.020274 0.576456 0.539085 C 9.661948 11.160351 -0.021984 0.531308 C 1.363742 8.951656 3.446525 0.531972 C 2.486647 8.432875 2.493906 0.522106 O 0.698982 5.805577 6.387429 -0.512180 O -0.963030 6.177668 7.831012 -0.515305 O 3.011673 7.230734 5.250393 -0.522360 O 4.500883 7.373846 6.904041 -0.523023 O 5.137963 7.701811 9.728921 -0.512152 O 4.470741 9.803172 10.084321 -0.505225 O 7.017144 8.580757 8.012987 -0.494430 O 6.461519 10.692852 8.503952 -0.503601 O 1.119960 11.768577 11.932157 -0.512181 O 2.781972 0.214668 10.488573 -0.515305 O 0.833507 1.267734 0.856135 -0.522361 O 7.034658 1.410846 11.415544 -0.523024 O 6.397578 1.738811 8.590664 -0.512152 O 7.064801 3.840172 8.235264 -0.505224 O 4.518398 2.617757 10.306599 -0.494430 O 5.074022 4.729852 9.815634 -0.503601 O 6.991379 6.120423 5.825628 -0.512180 O 8.653391 5.748332 4.382045 -0.515305 O 4.678688 4.695266 6.962664 -0.522360 O 3.189478 4.552154 5.309016 -0.523023 O 2.552398 4.224189 2.484136 -0.512153 O 3.219620 2.122828 2.128736 -0.505224 O 0.673217 3.345243 4.200070 -0.494430 O 1.228842 1.233148 3.709105 -0.503602 O 6.570401 0.157423 0.280900 -0.512181 O 4.908389 11.711332 1.724484 -0.515305 O 6.856854 10.658266 11.356922 -0.522361 O 0.655703 10.515154 0.797513 -0.523024 O 1.292783 10.187189 3.622393 -0.512153 O 0.625560 8.085828 3.977793 -0.505225 O 3.171963 9.308243 1.906458 -0.494431 O 2.616339 7.196148 2.397423 -0.503603 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 6.289051 6.184108 8.191786 1.963808 159.032087 0.40102021E+04 0.14655707E+06 19.114027 16.955333 2.786436 2.498583 0.999759 88.585857 218.582631 0.623430 0.268830 -1.331006 0.005967 0.003446 0.016344 0.017737 0.001790 0.084314 0.001552 0.141964 0.291783 -0.119637 -0.032447 0.152084 21.549405 19.938781 -0.096233 -1.326978 26.727047 0.690661 17.982386 0.022090 2 Nd 5.246491 0.221108 10.127800 1.963809 159.031688 0.40101898E+04 0.14655650E+06 19.113989 16.955301 2.786436 2.498583 0.999759 88.585808 218.582388 0.623431 0.268830 -1.331006 -0.005967 0.003448 -0.016343 0.017737 -0.001789 0.084313 -0.001553 0.141963 0.291782 -0.119636 -0.032447 0.152083 21.549360 19.938738 0.096227 -1.326971 26.726988 -0.690638 17.982355 0.022096 3 Nd 1.401310 5.741892 4.021271 1.963810 159.031566 0.40101853E+04 0.14655629E+06 19.113976 16.955289 2.786437 2.498584 0.999759 88.585788 218.582276 0.623432 0.268830 -1.331006 -0.005967 -0.003446 -0.016343 0.017737 0.001790 0.084314 0.001552 0.141963 0.291783 -0.119636 -0.032448 0.152084 21.549346 19.938724 -0.096233 -1.326974 26.726976 0.690659 17.982339 0.022094 4 Nd 2.443870 11.704892 2.085257 1.963811 159.031440 0.40101816E+04 0.14655612E+06 19.113964 16.955279 2.786437 2.498584 0.999759 88.585777 218.582215 0.623432 0.268830 -1.331006 0.005967 -0.003447 0.016343 0.017736 -0.001789 0.084313 -0.001553 0.141964 0.291782 -0.119636 -0.032447 0.152083 21.549332 19.938712 0.096225 -1.326969 26.726953 -0.690637 17.982330 0.022090 5 C -0.501470 5.983274 6.682985 0.539085 23.886864 0.26017080E+03 0.53997460E+04 7.469034 5.658296 0.256338 2.150281 0.999656 21.993116 60.129240 0.639510 0.461471 -1.033385 0.087233 0.003113 0.100791 0.133335 0.021969 0.025666 -0.026661 -0.233404 -0.217141 -0.106898 -0.050619 0.157518 8.661819 12.454181 -0.796843 -2.378149 4.335864 0.649962 9.195412 0.042377 6 C 3.790528 6.728649 6.084545 0.531309 24.488622 0.26295689E+03 0.54773113E+04 7.572805 5.671271 0.102128 2.092195 0.999421 22.309097 61.292791 0.641085 0.458678 -1.033974 -0.008027 0.131657 -0.002763 0.131930 0.002585 -0.131321 -0.005988 0.086789 0.059654 -0.104955 -0.053379 0.158334 8.798180 9.131451 -0.132040 4.575912 8.674777 0.006304 8.588311 0.035590 7 C 5.208923 8.937344 9.553053 0.531970 24.985880 0.27888444E+03 0.58993124E+04 7.721887 5.878333 -0.051516 2.035752 0.999131 22.751367 63.138221 0.623180 0.464639 -1.029908 -0.099635 -0.044886 0.083560 0.137565 0.027766 0.095390 -0.001620 0.131784 0.215765 -0.110862 -0.038783 0.149645 8.899719 6.960999 -0.822358 -2.216934 12.835671 2.146455 6.902487 0.046577 8 C 6.331828 9.456125 8.600435 0.522103 25.060089 0.27878123E+03 0.58913509E+04 7.710184 5.862430 0.005182 2.053776 0.999287 22.741570 62.897447 0.626948 0.462299 -1.032124 0.100261 0.046041 -0.083862 0.138582 0.017639 0.099301 -0.013936 0.140989 0.207526 -0.112882 -0.040346 0.153228 8.892943 6.746204 -0.591021 -2.233750 12.831696 2.377470 7.100929 0.043207 9 C 2.320412 0.020274 11.636601 0.539085 23.886842 0.26017058E+03 0.53997402E+04 7.469031 5.658295 0.256337 2.150281 0.999656 21.993093 60.129166 0.639510 0.461471 -1.033385 -0.087231 0.003113 -0.100790 0.133333 -0.021969 0.025667 0.026660 -0.233402 -0.217138 -0.106898 -0.050618 0.157516 8.661815 12.454176 0.796840 -2.378143 4.335861 -0.649959 9.195408 0.042377 10 C 0.054652 0.765649 0.021984 0.531308 24.488628 0.26295694E+03 0.54773123E+04 7.572803 5.671270 0.102130 2.092195 0.999421 22.309103 61.292792 0.641086 0.458677 -1.033974 0.008027 0.131657 0.002763 0.131931 -0.002585 -0.131321 0.005988 0.086791 0.059656 -0.104955 -0.053380 0.158335 8.798178 9.131447 0.132045 4.575911 8.674775 -0.006298 8.588311 0.035590 11 C 6.326619 2.974344 8.766532 0.531973 24.985720 0.27888237E+03 0.58992591E+04 7.721871 5.878323 -0.051521 2.035752 0.999131 22.751250 63.137899 0.623179 0.464641 -1.029907 0.099629 -0.044884 -0.083555 0.137557 -0.027768 0.095383 0.001622 0.131786 0.215764 -0.110864 -0.038775 0.149639 8.899700 6.960982 0.822362 -2.216927 12.835646 -2.146452 6.902472 0.046577 12 C 5.203714 3.493125 9.719151 0.522106 25.059914 0.27877909E+03 0.58912955E+04 7.710164 5.862418 0.005177 2.053776 0.999287 22.741443 62.897077 0.626947 0.462301 -1.032123 -0.100256 0.046039 0.083857 0.138574 -0.017642 0.099294 0.013937 0.140991 0.207524 -0.112883 -0.040338 0.153221 8.892918 6.746184 0.591016 -2.233740 12.831660 -2.377461 7.100910 0.043206 13 C 8.191831 5.942726 5.530072 0.539085 23.886868 0.26017085E+03 0.53997475E+04 7.469035 5.658296 0.256338 2.150281 0.999656 21.993117 60.129244 0.639510 0.461471 -1.033385 -0.087232 -0.003113 -0.100791 0.133335 0.021969 0.025666 -0.026661 -0.233404 -0.217141 -0.106898 -0.050619 0.157518 8.661820 12.454182 -0.796843 -2.378150 4.335864 0.649962 9.195414 0.042377 14 C 3.899833 5.197351 6.128512 0.531309 24.488618 0.26295685E+03 0.54773101E+04 7.572804 5.671271 0.102127 2.092195 0.999421 22.309095 61.292782 0.641085 0.458678 -1.033974 0.008027 -0.131657 0.002763 0.131930 0.002585 -0.131321 -0.005988 0.086789 0.059654 -0.104955 -0.053379 0.158334 8.798179 9.131449 -0.132040 4.575911 8.674776 0.006304 8.588310 0.035590 15 C 2.481438 2.988656 2.660004 0.531970 24.985902 0.27888473E+03 0.58993197E+04 7.721889 5.878335 -0.051515 2.035752 0.999131 22.751382 63.138262 0.623180 0.464638 -1.029908 0.099635 0.044887 -0.083561 0.137566 0.027766 0.095390 -0.001620 0.131784 0.215765 -0.110862 -0.038784 0.149645 8.899721 6.961001 -0.822357 -2.216935 12.835674 2.146456 6.902489 0.046578 16 C 1.358533 2.469875 3.612622 0.522103 25.060115 0.27878156E+03 0.58913595E+04 7.710187 5.862432 0.005182 2.053776 0.999287 22.741588 62.897498 0.626948 0.462299 -1.032125 -0.100262 -0.046042 0.083862 0.138583 0.017639 0.099301 -0.013935 0.140989 0.207527 -0.112881 -0.040347 0.153228 8.892947 6.746207 -0.591020 -2.233751 12.831701 2.377471 7.100932 0.043207 17 C 5.369949 -0.020274 0.576456 0.539085 23.886840 0.26017055E+03 0.53997395E+04 7.469031 5.658294 0.256337 2.150281 0.999656 21.993093 60.129166 0.639510 0.461471 -1.033385 0.087231 -0.003113 0.100790 0.133333 -0.021969 0.025667 0.026660 -0.233402 -0.217138 -0.106898 -0.050618 0.157516 8.661815 12.454176 0.796840 -2.378143 4.335861 -0.649959 9.195408 0.042377 18 C 9.661948 11.160351 -0.021984 0.531308 24.488627 0.26295693E+03 0.54773119E+04 7.572803 5.671270 0.102130 2.092195 0.999421 22.309102 61.292787 0.641086 0.458677 -1.033974 -0.008027 -0.131657 -0.002763 0.131931 -0.002585 -0.131321 0.005988 0.086790 0.059656 -0.104955 -0.053380 0.158335 8.798177 9.131447 0.132045 4.575911 8.674774 -0.006298 8.588311 0.035590 19 C 1.363742 8.951656 3.446525 0.531972 24.985730 0.27888249E+03 0.58992618E+04 7.721869 5.878322 -0.051519 2.035753 0.999131 22.751259 63.137909 0.623179 0.464640 -1.029907 -0.099630 0.044884 0.083556 0.137558 -0.027768 0.095385 0.001622 0.131785 0.215764 -0.110863 -0.038777 0.149640 8.899698 6.960981 0.822362 -2.216927 12.835643 -2.146451 6.902471 0.046577 20 C 2.486647 8.432875 2.493906 0.522106 25.059922 0.27877918E+03 0.58912974E+04 7.710162 5.862417 0.005179 2.053777 0.999287 22.741451 62.897086 0.626947 0.462300 -1.032124 0.100257 -0.046040 -0.083858 0.138576 -0.017641 0.099295 0.013937 0.140990 0.207524 -0.112882 -0.040340 0.153222 8.892916 6.746183 0.591015 -2.233740 12.831657 -2.377460 7.100908 0.043206 21 O 0.698982 5.805577 6.387429 -0.512180 33.664234 0.45327772E+03 0.10418642E+05 8.224824 6.547273 0.522957 2.229773 0.998530 26.460569 67.527696 0.751401 0.354640 -1.144974 -0.016439 0.001451 0.109313 0.110552 -0.000048 -0.024987 -0.006221 -0.039638 -0.141741 -0.057771 0.013822 0.043949 9.673427 16.566412 -1.021193 -3.321041 5.346106 0.324008 7.107764 0.095498 22 O -0.963030 6.177668 7.831012 -0.515305 28.549989 0.41006168E+03 0.92050240E+04 7.308736 6.190158 0.500793 2.220745 0.998161 26.449113 67.010618 0.778655 0.350417 -1.146802 0.109324 -0.000208 -0.008864 0.109683 0.003109 -0.043168 -0.001377 -0.087812 -0.036610 -0.070053 0.019732 0.050320 8.061455 8.588417 -0.496219 -3.379170 5.343894 0.875230 10.252055 0.095047 23 O 3.011673 7.230734 5.250393 -0.522360 35.517136 0.49046797E+03 0.11503623E+05 8.551177 6.846248 0.470618 2.206518 0.998717 26.920171 69.511009 0.728713 0.358365 -1.141420 0.055864 0.071593 0.056601 0.107004 -0.016145 -0.023577 -0.019253 0.096962 0.088783 -0.071242 0.015926 0.055316 9.920230 10.904618 -2.171910 5.503132 7.615231 -2.886804 11.240843 0.074286 24 O 4.500883 7.373846 6.904041 -0.523023 34.052155 0.47732331E+03 0.11112655E+05 8.281437 6.725607 0.520283 2.221695 0.998603 26.858108 68.954432 0.740320 0.355371 -1.144526 -0.068560 0.061649 -0.058626 0.109262 0.021331 -0.019811 0.023336 0.076522 0.080632 -0.065627 0.019871 0.045757 9.481584 10.050138 2.341332 4.800436 8.007520 3.124497 10.387094 0.096979 25 O 5.137963 7.701811 9.728921 -0.512152 31.260847 0.43200433E+03 0.98301833E+04 7.825950 6.390480 0.457589 2.208270 0.998094 26.547623 67.839814 0.759316 0.354495 -1.142863 -0.086163 0.049980 0.070500 0.122035 0.000701 0.041325 0.002736 -0.058572 0.006025 -0.058520 0.026434 0.032086 8.912320 5.309583 0.108367 -0.322125 15.173507 1.204307 6.253871 0.090035 26 O 4.470741 9.803172 10.084321 -0.505225 32.570973 0.44580619E+03 0.10213426E+05 8.045161 6.491318 0.470935 2.210192 0.998563 26.536829 67.806716 0.754275 0.354447 -1.144120 -0.039756 -0.109718 0.030257 0.120558 -0.016255 0.031543 0.025867 0.022263 0.005891 -0.049959 0.011447 0.038512 9.289224 8.281605 -3.155754 -2.319955 11.937902 4.023950 7.648164 0.117363 27 O 7.017144 8.580757 8.012987 -0.494430 31.686180 0.43123428E+03 0.97944167E+04 7.879921 6.367424 0.519546 2.226781 0.998704 26.376511 67.029341 0.764883 0.352570 -1.146040 0.042819 0.109250 -0.033325 0.121982 -0.018777 0.028399 0.024857 0.020500 0.001570 -0.048815 0.014660 0.034155 9.099983 7.608038 -2.855615 -2.299922 11.964465 4.087608 7.727448 0.128362 28 O 6.461519 10.692852 8.503952 -0.503601 30.289094 0.41923567E+03 0.94646345E+04 7.638407 6.279696 0.504292 2.223894 0.998446 26.378360 67.055769 0.769149 0.352736 -1.144734 0.084638 -0.047167 -0.070672 0.119928 0.001582 0.041552 0.001621 -0.062757 0.013117 -0.060276 0.027727 0.032549 8.647077 5.209961 0.343731 -0.312811 14.536155 1.209554 6.195116 0.095664 29 O 1.119960 11.768577 11.932157 -0.512181 33.664164 0.45327667E+03 0.10418613E+05 8.224816 6.547268 0.522956 2.229774 0.998530 26.460533 67.527595 0.751400 0.354640 -1.144974 0.016438 0.001451 -0.109314 0.110553 0.000048 -0.024985 0.006221 -0.039636 -0.141735 -0.057768 0.013821 0.043947 9.673416 16.566392 1.021189 -3.321033 5.346101 -0.324005 7.107756 0.095498 30 O 2.781972 0.214668 10.488573 -0.515305 28.549868 0.41005982E+03 0.92049707E+04 7.308713 6.190141 0.500798 2.220748 0.998161 26.449072 67.010445 0.778656 0.350417 -1.146802 -0.109324 -0.000208 0.008863 0.109683 -0.003109 -0.043165 0.001378 -0.087808 -0.036606 -0.070049 0.019731 0.050318 8.061427 8.588382 0.496213 -3.379152 5.343878 -0.875225 10.252022 0.095049 31 O 0.833507 1.267734 0.856135 -0.522361 35.517188 0.49046860E+03 0.11503641E+05 8.551183 6.846251 0.470619 2.206518 0.998717 26.920197 69.511088 0.728713 0.358365 -1.141420 -0.055864 0.071592 -0.056600 0.107004 0.016145 -0.023577 0.019254 0.096966 0.088787 -0.071245 0.015927 0.055318 9.920239 10.904626 2.171916 5.503139 7.615239 2.886810 11.240853 0.074283 32 O 7.034658 1.410846 11.415544 -0.523024 34.052176 0.47732384E+03 0.11112670E+05 8.281438 6.725609 0.520282 2.221694 0.998603 26.858127 68.954478 0.740320 0.355371 -1.144527 0.068561 0.061649 0.058626 0.109262 -0.021331 -0.019811 -0.023336 0.076522 0.080633 -0.065628 0.019871 0.045757 9.481585 10.050138 -2.341328 4.800437 8.007519 -3.124494 10.387099 0.096977 33 O 6.397578 1.738811 8.590664 -0.512152 31.260671 0.43200144E+03 0.98301021E+04 7.825931 6.390467 0.457590 2.208273 0.998094 26.547500 67.839471 0.759315 0.354496 -1.142862 0.086167 0.049977 -0.070503 0.122037 -0.000705 0.041315 -0.002734 -0.058564 0.006027 -0.058508 0.026429 0.032079 8.912298 5.309571 -0.108362 -0.322123 15.173467 -1.204303 6.253857 0.090039 34 O 7.064801 3.840172 8.235264 -0.505224 32.570752 0.44580264E+03 0.10213326E+05 8.045137 6.491300 0.470938 2.210195 0.998563 26.536688 67.806317 0.754275 0.354448 -1.144119 0.039760 -0.109719 -0.030261 0.120560 0.016249 0.031534 -0.025862 0.022267 0.005892 -0.049947 0.011442 0.038505 9.289193 8.281578 3.155742 -2.319944 11.937863 -4.023933 7.648139 0.117368 35 O 4.518398 2.617757 10.306599 -0.494430 31.685899 0.43122993E+03 0.97942940E+04 7.879885 6.367399 0.519551 2.226785 0.998704 26.376357 67.028885 0.764883 0.352571 -1.146040 -0.042824 0.109250 0.033330 0.121985 0.018770 0.028389 -0.024852 0.020507 0.001567 -0.048802 0.014655 0.034147 9.099937 7.608001 2.855595 -2.299906 11.964402 -4.087581 7.727410 0.128366 36 O 5.074022 4.729852 9.815634 -0.503601 30.288894 0.41923250E+03 0.94645458E+04 7.638384 6.279679 0.504294 2.223897 0.998446 26.378228 67.055393 0.769148 0.352737 -1.144733 -0.084642 -0.047164 0.070675 0.119932 -0.001585 0.041542 -0.001618 -0.062750 0.013123 -0.060264 0.027722 0.032542 8.647048 5.209947 -0.343733 -0.312809 14.536099 -1.209547 6.195098 0.095668 37 O 6.991379 6.120423 5.825628 -0.512180 33.664234 0.45327775E+03 0.10418643E+05 8.224824 6.547273 0.522956 2.229773 0.998530 26.460569 67.527699 0.751401 0.354640 -1.144974 0.016439 -0.001451 -0.109313 0.110552 -0.000048 -0.024987 -0.006221 -0.039638 -0.141741 -0.057771 0.013822 0.043949 9.673427 16.566411 -1.021193 -3.321040 5.346106 0.324008 7.107765 0.095498 38 O 8.653391 5.748332 4.382045 -0.515305 28.549956 0.41006111E+03 0.92050076E+04 7.308729 6.190152 0.500794 2.220746 0.998161 26.449110 67.010587 0.778655 0.350417 -1.146802 -0.109324 0.000208 0.008864 0.109683 0.003109 -0.043168 -0.001377 -0.087811 -0.036610 -0.070052 0.019732 0.050320 8.061447 8.588406 -0.496218 -3.379166 5.343889 0.875229 10.252044 0.095047 39 O 4.678688 4.695266 6.962664 -0.522360 35.517138 0.49046801E+03 0.11503624E+05 8.551177 6.846248 0.470618 2.206518 0.998717 26.920172 69.511014 0.728713 0.358365 -1.141420 -0.055864 -0.071593 -0.056601 0.107004 -0.016144 -0.023577 -0.019253 0.096962 0.088783 -0.071242 0.015926 0.055316 9.920231 10.904619 -2.171910 5.503132 7.615231 -2.886803 11.240843 0.074286 40 O 3.189478 4.552154 5.309016 -0.523023 34.052159 0.47732337E+03 0.11112657E+05 8.281437 6.725607 0.520283 2.221695 0.998603 26.858112 68.954441 0.740320 0.355371 -1.144527 0.068560 -0.061649 0.058626 0.109262 0.021331 -0.019811 0.023336 0.076522 0.080632 -0.065628 0.019871 0.045757 9.481584 10.050137 2.341332 4.800436 8.007521 3.124498 10.387095 0.096979 41 O 2.552398 4.224189 2.484136 -0.512153 31.260884 0.43200494E+03 0.98302003E+04 7.825954 6.390483 0.457590 2.208270 0.998094 26.547650 67.839888 0.759316 0.354495 -1.142863 0.086163 -0.049981 -0.070500 0.122034 0.000701 0.041326 0.002736 -0.058573 0.006025 -0.058521 0.026435 0.032086 8.912325 5.309586 0.108367 -0.322125 15.173516 1.204308 6.253874 0.090035 42 O 3.219620 2.122828 2.128736 -0.505224 32.570974 0.44580620E+03 0.10213427E+05 8.045161 6.491317 0.470936 2.210192 0.998563 26.536834 67.806726 0.754275 0.354447 -1.144120 0.039756 0.109719 -0.030257 0.120558 -0.016255 0.031544 0.025867 0.022263 0.005891 -0.049959 0.011447 0.038513 9.289223 8.281604 -3.155754 -2.319955 11.937901 4.023949 7.648163 0.117364 43 O 0.673217 3.345243 4.200070 -0.494430 31.686189 0.43123440E+03 0.97944201E+04 7.879921 6.367425 0.519546 2.226781 0.998704 26.376520 67.029364 0.764883 0.352570 -1.146040 -0.042819 -0.109250 0.033325 0.121982 -0.018777 0.028399 0.024857 0.020500 0.001571 -0.048815 0.014660 0.034155 9.099984 7.608038 -2.855616 -2.299922 11.964466 4.087608 7.727448 0.128363 44 O 1.228842 1.233148 3.709105 -0.503602 30.289137 0.41923637E+03 0.94646540E+04 7.638412 6.279699 0.504292 2.223893 0.998446 26.378391 67.055854 0.769149 0.352736 -1.144734 -0.084637 0.047168 0.070671 0.119928 0.001581 0.041553 0.001621 -0.062759 0.013117 -0.060277 0.027728 0.032550 8.647083 5.209963 0.343732 -0.312811 14.536165 1.209554 6.195120 0.095664 45 O 6.570401 0.157423 0.280900 -0.512181 33.664171 0.45327677E+03 0.10418615E+05 8.224817 6.547269 0.522956 2.229774 0.998530 26.460535 67.527603 0.751400 0.354640 -1.144974 -0.016438 -0.001451 0.109314 0.110553 0.000048 -0.024985 0.006221 -0.039636 -0.141735 -0.057768 0.013821 0.043947 9.673418 16.566396 1.021190 -3.321035 5.346102 -0.324005 7.107757 0.095497 46 O 4.908389 11.711332 1.724484 -0.515305 28.549890 0.41006021E+03 0.92049818E+04 7.308718 6.190145 0.500798 2.220748 0.998161 26.449078 67.010474 0.778656 0.350417 -1.146802 0.109324 0.000208 -0.008863 0.109683 -0.003109 -0.043166 0.001378 -0.087808 -0.036607 -0.070049 0.019731 0.050318 8.061433 8.588388 0.496214 -3.379155 5.343882 -0.875225 10.252029 0.095049 47 O 6.856854 10.658266 11.356922 -0.522361 35.517171 0.49046832E+03 0.11503633E+05 8.551180 6.846249 0.470620 2.206518 0.998717 26.920193 69.511068 0.728713 0.358365 -1.141420 0.055864 -0.071592 0.056600 0.107004 0.016145 -0.023577 0.019254 0.096966 0.088787 -0.071245 0.015927 0.055318 9.920235 10.904622 2.171915 5.503136 7.615235 2.886809 11.240848 0.074283 48 O 0.655703 10.515154 0.797513 -0.523024 34.052179 0.47732389E+03 0.11112671E+05 8.281439 6.725610 0.520283 2.221694 0.998603 26.858128 68.954481 0.740320 0.355371 -1.144527 -0.068561 -0.061649 -0.058626 0.109262 -0.021331 -0.019811 -0.023336 0.076522 0.080633 -0.065628 0.019871 0.045757 9.481586 10.050138 -2.341328 4.800437 8.007520 -3.124495 10.387099 0.096978 49 O 1.292783 10.187189 3.622393 -0.512153 31.260720 0.43200224E+03 0.98301247E+04 7.825937 6.390471 0.457589 2.208272 0.998094 26.547531 67.839559 0.759315 0.354496 -1.142863 -0.086166 -0.049978 0.070502 0.122036 -0.000704 0.041318 -0.002734 -0.058567 0.006027 -0.058511 0.026430 0.032081 8.912305 5.309575 -0.108362 -0.322124 15.173480 -1.204305 6.253861 0.090036 50 O 0.625560 8.085828 3.977793 -0.505225 32.570791 0.44580324E+03 0.10213343E+05 8.045144 6.491305 0.470934 2.210194 0.998563 26.536702 67.806370 0.754274 0.354448 -1.144119 -0.039760 0.109718 0.030261 0.120560 0.016250 0.031536 -0.025863 0.022266 0.005893 -0.049949 0.011443 0.038506 9.289202 8.281586 3.155745 -2.319947 11.937874 -4.023937 7.648146 0.117365 51 O 3.171963 9.308243 1.906458 -0.494431 31.685948 0.43123070E+03 0.97943162E+04 7.879894 6.367406 0.519546 2.226783 0.998704 26.376373 67.028949 0.764883 0.352571 -1.146039 0.042823 -0.109250 -0.033329 0.121985 0.018771 0.028391 -0.024852 0.020506 0.001568 -0.048803 0.014655 0.034148 9.099949 7.608009 2.855599 -2.299909 11.964418 -4.087587 7.727419 0.128363 52 O 2.616339 7.196148 2.397423 -0.503603 30.288936 0.41923318E+03 0.94645645E+04 7.638387 6.279682 0.504293 2.223896 0.998446 26.378261 67.055478 0.769148 0.352737 -1.144734 0.084641 0.047165 -0.070674 0.119931 -0.001584 0.041544 -0.001619 -0.062752 0.013121 -0.060267 0.027724 0.032543 8.647053 5.209949 -0.343733 -0.312809 14.536108 -1.209548 6.195101 0.095665 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.932327 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= 104344 The rms potential error without charges in kcal/mol is= 7.50215 The rms potential error with partial charges in kcal/mol is= 2.44426 The RRMSE value at monopole order= 0.32581 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.44456 The RRMSE value at monopole order with cloud penetration is= 0.32585 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73397 The RRMSE value at dipole order= 0.09783 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72393 The RRMSE value at dipole order with cloud penetration= 0.09650 ****************************************************** 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.