178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.456700 0.000000 0.000000 }, { -6.728350 11.653844 0.000000 }, { 0.000000 0.000000 14.698200 }] Nd 0.000000 7.769152 9.821631 2.065113 Nd 6.728350 3.884692 12.225669 2.065114 Nd 6.728350 3.884692 4.876569 2.065113 Nd 0.000000 7.769152 2.472531 2.065113 Cu 3.364175 5.826922 7.349100 0.779830 Cu -3.364175 5.826922 7.349100 0.779823 Cu 6.728350 0.000000 7.349100 0.779832 Cu -3.364175 5.826922 0.000000 0.779830 Cu 3.364175 5.826922 0.000000 0.779824 Cu 6.728350 0.000000 0.000000 0.779831 H 4.694370 7.550526 6.214399 0.253949 H 3.651476 9.531679 7.028679 0.125908 H 4.483772 8.691437 8.061963 0.142879 H 3.506816 7.968899 4.543214 0.144210 H 2.369725 8.523622 5.469200 0.145066 H 10.920112 3.813138 6.214399 0.253954 H -0.299412 3.725734 7.028679 0.125909 H -1.443231 3.425065 8.061963 0.142882 H -1.580489 4.632403 4.543214 0.144210 H -0.531540 5.339791 5.469200 0.145061 H 4.570568 0.290181 6.214399 0.253953 H -3.352064 10.050275 7.028679 0.125904 H -3.040541 11.191186 8.061963 0.142878 H -1.926327 10.706386 4.543214 0.144209 H -1.838185 9.444275 5.469200 0.145060 H -2.033980 4.103318 1.134701 0.253949 H 10.379826 2.122165 0.320421 0.125907 H 11.212122 2.962407 13.985337 0.142879 H 10.235166 3.684945 2.805886 0.144211 H 9.098075 3.130222 1.879900 0.145066 H 4.191762 7.840706 1.134701 0.253955 H 6.428938 7.928110 0.320421 0.125909 H 5.285119 8.228779 13.985337 0.142883 H 5.147861 7.021441 2.805886 0.144210 H 6.196810 6.314053 1.879900 0.145061 H -2.157782 11.363663 1.134701 0.253952 H 3.376286 1.603569 0.320421 0.125905 H 3.687809 0.462658 13.985337 0.142879 H 4.802023 0.947458 2.805886 0.144210 H 4.890165 2.209569 1.879900 0.145061 H 2.033980 4.103318 8.483801 0.253949 H 3.076874 2.122165 7.669521 0.125908 H 2.244578 2.962407 6.636237 0.142880 H 3.221534 3.684945 10.154986 0.144210 H 4.358625 3.130222 9.229000 0.145066 H -4.191762 7.840706 8.483801 0.253954 H 7.027762 7.928110 7.669521 0.125909 H 8.171581 8.228779 6.636237 0.142882 H 8.308839 7.021441 10.154986 0.144211 H 7.259890 6.314053 9.229000 0.145061 H 2.157782 11.363663 8.483801 0.253953 H 10.080414 1.603569 7.669521 0.125904 H 9.768891 0.462658 6.636237 0.142878 H 8.654677 0.947458 10.154986 0.144210 H 8.566535 2.209569 9.229000 0.145060 H 8.762330 7.550526 13.563499 0.253949 H -3.651476 9.531679 14.377779 0.125907 H -4.483772 8.691437 0.712863 0.142879 H -3.506816 7.968899 11.892314 0.144211 H -2.369725 8.523622 12.818300 0.145066 H 2.536588 3.813138 13.563499 0.253955 H 0.299412 3.725734 14.377779 0.125908 H 1.443231 3.425065 0.712863 0.142883 H 1.580489 4.632403 11.892314 0.144210 H 0.531540 5.339791 12.818300 0.145061 H 8.886132 0.290181 13.563499 0.253952 H 3.352064 10.050275 14.377779 0.125905 H 3.040541 11.191186 0.712863 0.142879 H 1.926327 10.706386 11.892314 0.144210 H 1.838185 9.444275 12.818300 0.145061 C 2.449792 8.487495 8.341228 0.650762 C 3.700592 8.679783 7.490203 -0.228479 C 2.956437 7.766122 5.316339 -0.244035 C 2.120103 6.543633 5.019435 0.683977 C -0.602860 5.288514 8.341228 0.650755 C -1.061734 4.109145 7.490203 -0.228486 C -1.480910 5.210434 5.316339 -0.244041 C -2.121449 6.545964 5.019435 0.683987 C -1.846932 9.531679 8.341228 0.650762 C -2.638859 10.518760 7.490203 -0.228480 C -1.475527 10.331133 5.316339 -0.244034 C 0.001346 10.218090 5.019435 0.684017 C 9.178142 3.166349 13.706072 0.650763 C 10.428942 2.974061 14.557097 -0.228479 C 9.684787 3.887722 2.032761 -0.244036 C 8.848453 5.110211 2.329665 0.683977 C 6.125490 6.365330 13.706072 0.650755 C 5.666616 7.544699 14.557097 -0.228485 C 5.247440 6.443410 2.032761 -0.244040 C 4.606901 5.107880 2.329665 0.683986 C 4.881418 2.122165 13.706072 0.650762 C 4.089491 1.135084 14.557097 -0.228482 C 5.252823 1.322711 2.032761 -0.244036 C 6.729696 1.435754 2.329665 0.684017 C 4.278558 3.166349 6.356972 0.650762 C 3.027757 2.974061 7.207997 -0.228479 C 3.771913 3.887722 9.381861 -0.244035 C 4.608247 5.110211 9.678765 0.683977 C 7.331210 6.365330 6.356972 0.650755 C 7.790084 7.544699 7.207997 -0.228486 C 8.209260 6.443410 9.381861 -0.244041 C 8.849799 5.107880 9.678765 0.683987 C 8.575282 2.122165 6.356972 0.650762 C 9.367209 1.135084 7.207997 -0.228480 C 8.203877 1.322711 9.381861 -0.244034 C 6.727004 1.435754 9.678765 0.684017 C -2.449792 8.487495 0.992129 0.650763 C -3.700593 8.679783 0.141103 -0.228479 C -2.956437 7.766122 12.665439 -0.244036 C -2.120103 6.543633 12.368535 0.683977 C 0.602860 5.288514 0.992129 0.650755 C 1.061734 4.109145 0.141103 -0.228485 C 1.480910 5.210434 12.665439 -0.244040 C 2.121449 6.545964 12.368535 0.683986 C 1.846932 9.531679 0.992129 0.650762 C 2.638859 10.518760 0.141103 -0.228482 C 1.475527 10.331133 12.665439 -0.244036 C -0.001346 10.218090 12.368535 0.684017 N 3.829777 7.586652 6.495135 -0.277126 N -2.073005 4.543834 6.495135 -0.277124 N -1.756772 11.177202 6.495135 -0.277127 N 10.558127 4.067192 0.853965 -0.277127 N 4.655345 7.110010 0.853965 -0.277125 N 4.971578 0.476642 0.853965 -0.277125 N 2.898573 4.067192 8.203065 -0.277126 N 8.801355 7.110010 8.203065 -0.277124 N 8.485122 0.476642 8.203065 -0.277127 N -3.829777 7.586652 13.844235 -0.277127 N 2.073005 4.543834 13.844235 -0.277125 N 1.756772 11.177202 13.844235 -0.277124 O 1.787050 7.418837 8.179548 -0.673077 O 2.128850 9.344052 9.186375 -0.616838 O 2.216318 5.542568 5.785212 -0.531234 O 1.384022 6.583256 4.024367 -0.654225 O -1.196973 6.396795 8.179548 -0.673042 O 0.299412 5.138180 9.186375 -0.616808 O -3.036504 6.963172 5.785212 -0.531234 O -1.719093 7.163618 4.024367 -0.654252 O -0.590076 9.492056 8.179548 -0.673076 O -2.428262 8.825456 9.186375 -0.616852 O 0.820186 10.801948 5.785212 -0.531238 O 0.335072 9.560814 4.024367 -0.654341 O 8.515400 4.235007 13.867752 -0.673078 O 8.857200 2.309792 12.860925 -0.616838 O 8.944668 6.111276 1.563888 -0.531235 O 8.112372 5.070588 3.324733 -0.654225 O 5.531377 5.257049 13.867752 -0.673043 O 7.027762 6.515664 12.860925 -0.616807 O 3.691846 4.690672 1.563888 -0.531234 O 5.009257 4.490226 3.324733 -0.654252 O 6.138274 2.161788 13.867752 -0.673077 O 4.300088 2.828388 12.860925 -0.616851 O 7.548536 0.851896 1.563888 -0.531238 O 7.063422 2.093030 3.324733 -0.654341 O 4.941300 4.235007 6.518652 -0.673077 O 4.599500 2.309792 5.511825 -0.616838 O 4.512032 6.111276 8.912988 -0.531234 O 5.344328 5.070588 10.673833 -0.654225 O 7.925323 5.257049 6.518652 -0.673043 O 6.428938 6.515664 5.511825 -0.616808 O 9.764854 4.690672 8.912988 -0.531234 O 8.447443 4.490226 10.673833 -0.654252 O 7.318426 2.161788 6.518652 -0.673076 O 9.156612 2.828388 5.511825 -0.616852 O 5.908164 0.851896 8.912988 -0.531238 O 6.393278 2.093030 10.673833 -0.654341 O -1.787050 7.418837 0.830448 -0.673078 O -2.128850 9.344052 1.837275 -0.616838 O -2.216318 5.542568 13.134312 -0.531235 O -1.384022 6.583256 11.373467 -0.654225 O 1.196973 6.396795 0.830448 -0.673043 O -0.299412 5.138180 1.837275 -0.616807 O 3.036504 6.963172 13.134312 -0.531234 O 1.719093 7.163618 11.373467 -0.654252 O 0.590076 9.492056 0.830448 -0.673076 O 2.428262 8.825456 1.837275 -0.616851 O -0.820186 10.801948 13.134312 -0.531238 O -0.335072 9.560814 11.373467 -0.654341 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 0.000000 7.769152 9.821631 2.065113 189.120914 0.50353853E+04 0.19306575E+06 21.011950 18.658142 2.655895 2.473012 0.999209 86.385967 212.041844 0.616167 0.259260 -1.355190 0.000014 0.000265 -0.007676 0.007681 -0.000029 -0.000006 0.000166 -0.000041 -0.034626 -0.011544 0.005736 0.005808 23.621863 20.187698 0.000196 0.000097 20.187222 0.000209 30.490668 0.003908 2 Nd 6.728350 3.884692 12.225669 2.065114 189.120728 0.50353793E+04 0.19306546E+06 21.011934 18.658128 2.655895 2.473012 0.999209 86.385934 212.041716 0.616167 0.259260 -1.355190 0.000014 -0.000266 0.007677 0.007682 0.000029 0.000005 0.000166 -0.000034 -0.034625 -0.011543 0.005737 0.005806 23.621844 20.187679 -0.000195 -0.000086 20.187212 0.000198 30.490640 0.003902 3 Nd 6.728350 3.884692 4.876569 2.065113 189.120961 0.50353871E+04 0.19306583E+06 21.011954 18.658146 2.655895 2.473012 0.999209 86.385975 212.041879 0.616167 0.259260 -1.355190 -0.000014 -0.000265 0.007676 0.007681 -0.000029 -0.000006 0.000166 -0.000041 -0.034627 -0.011544 0.005736 0.005808 23.621867 20.187701 0.000195 0.000098 20.187226 0.000209 30.490674 0.003910 4 Nd 0.000000 7.769152 2.472531 2.065113 189.120902 0.50353860E+04 0.19306578E+06 21.011951 18.658144 2.655895 2.473012 0.999209 86.385960 212.041838 0.616167 0.259260 -1.355190 -0.000014 0.000265 -0.007677 0.007681 0.000029 0.000005 0.000166 -0.000035 -0.034626 -0.011543 0.005737 0.005806 23.621862 20.187694 -0.000195 -0.000086 20.187227 0.000198 30.490663 0.003912 5 Cu 3.364175 5.826922 7.349100 0.779830 56.787940 0.11170924E+04 0.30881137E+05 12.514680 11.340851 1.418059 2.384758 0.995055 40.984443 100.351312 0.513179 0.431751 -1.135555 0.000000 -0.000000 -0.000000 0.000000 -0.002696 0.067920 0.051450 0.035544 0.077159 -0.082471 -0.013340 0.095810 14.015253 11.673270 -4.366264 3.032305 15.824785 -3.077373 14.547704 0.746529 6 Cu -3.364175 5.826922 7.349100 0.779823 56.788804 0.11171116E+04 0.30881757E+05 12.514688 11.340846 1.418205 2.384796 0.995056 40.985059 100.352497 0.513186 0.431743 -1.135561 -0.000000 0.000000 0.000000 0.000000 0.016731 0.010586 -0.084550 -0.013117 0.077166 -0.082464 -0.013355 0.095819 14.015277 18.568226 0.385465 -4.181276 8.929867 -1.087361 14.547738 0.746527 7 Cu 6.728350 0.000000 7.349100 0.779832 56.787849 0.11170898E+04 0.30880993E+05 12.514540 11.340729 1.418211 2.384802 0.995056 40.984682 100.351202 0.513190 0.431743 -1.135562 0.000000 0.000000 -0.000000 0.000000 -0.014044 -0.078516 0.033102 -0.022427 0.077168 -0.082466 -0.013351 0.095816 14.015080 11.005565 3.980813 1.148919 16.492245 4.164639 14.547431 0.746542 8 Cu -3.364175 5.826922 0.000000 0.779830 56.788327 0.11171013E+04 0.30881408E+05 12.514644 11.340816 1.418167 2.384787 0.995056 40.984812 100.351889 0.513185 0.431745 -1.135560 -0.000000 -0.000000 -0.000000 0.000000 0.002691 -0.067931 0.051447 0.035535 0.077164 -0.082471 -0.013349 0.095820 14.015213 11.673216 4.366241 -3.032294 15.824763 -3.077372 14.547659 0.746535 9 Cu 3.364175 5.826922 0.000000 0.779824 56.788681 0.11171083E+04 0.30881650E+05 12.514690 11.340845 1.418189 2.384792 0.995056 40.984951 100.352279 0.513185 0.431745 -1.135560 -0.000000 -0.000000 0.000000 0.000000 -0.016734 -0.010586 -0.084549 -0.013119 0.077163 -0.082463 -0.013355 0.095818 14.015282 18.568252 -0.385470 4.181271 8.929863 -1.087363 14.547730 0.746532 10 Cu 6.728350 0.000000 0.000000 0.779831 56.787955 0.11170928E+04 0.30881097E+05 12.514559 11.340748 1.418197 2.384798 0.995056 40.984725 100.351361 0.513189 0.431743 -1.135562 0.000000 -0.000000 0.000000 0.000000 0.014042 0.078516 0.033099 -0.022429 0.077167 -0.082466 -0.013347 0.095813 14.015100 11.005566 -3.980797 -1.148916 16.492271 4.164649 14.547464 0.746522 11 H 4.694370 7.550526 6.214399 0.253949 0.691432 0.46401272E+01 0.40544810E+02 1.395703 1.338530 -1.001879 2.468757 0.999028 3.014955 8.492275 0.484109 1.447962 -0.673963 0.031176 0.004582 -0.012325 0.033836 0.003211 0.005923 0.007176 0.006647 0.020534 -0.009883 -0.003415 0.013298 1.440362 1.880646 -0.215430 -0.125524 1.189573 0.065761 1.250868 0.000777 12 H 3.651476 9.531679 7.028679 0.125908 1.036214 0.77714034E+01 0.75110397E+02 1.648752 1.594131 -0.711459 2.540023 0.999673 3.297611 8.912479 0.516804 1.226253 -0.722566 -0.003514 0.021990 -0.019574 0.029649 -0.003066 -0.004304 -0.001004 -0.014685 0.020756 -0.012425 0.004492 0.007933 1.669141 1.382438 -0.155150 0.046399 2.131399 -0.255069 1.493586 0.001826 13 H 4.483772 8.691437 8.061963 0.142879 1.133450 0.86662210E+01 0.85781989E+02 1.734078 1.671656 -0.971364 2.430279 0.997790 3.284155 8.884117 0.511734 1.209193 -0.727554 0.022338 -0.002709 0.020348 0.030337 -0.002278 0.007177 0.008720 0.005365 0.018530 -0.012906 -0.000151 0.013057 1.750532 2.103938 -0.114068 0.376987 1.474987 -0.017584 1.672672 -0.000049 14 H 3.506816 7.968899 4.543214 0.144210 0.988192 0.73598970E+01 0.70545434E+02 1.638231 1.583789 -0.665804 2.577151 0.999927 3.231761 8.850360 0.499982 1.278069 -0.711345 0.018970 0.006674 -0.022756 0.030368 0.003527 -0.001966 -0.000546 0.010033 0.014714 -0.008585 0.002163 0.006422 1.664192 1.612777 -0.017192 -0.364329 1.322294 -0.056383 2.057505 0.000611 15 H 2.369725 8.523622 5.469200 0.145066 0.971257 0.74392068E+01 0.72891427E+02 1.722342 1.671512 -1.308299 2.272110 0.993399 3.717639 10.963959 0.443846 1.408392 -0.681003 -0.018591 0.023381 0.010028 0.031510 -0.003853 -0.001733 0.002724 0.011194 -0.000246 -0.007387 -0.000266 0.007652 1.750235 1.803919 -0.507271 -0.027164 1.935576 0.129071 1.511210 0.000151 16 H 10.920112 3.813138 6.214399 0.253954 0.691421 0.46400447E+01 0.40543999E+02 1.395701 1.338528 -1.001885 2.468760 0.999028 3.014955 8.492326 0.484103 1.447984 -0.673959 -0.011622 -0.029291 -0.012326 0.033837 0.001273 0.003254 -0.008718 -0.008884 0.020535 -0.009884 -0.003414 0.013298 1.440361 1.548908 0.406958 0.119712 1.521308 0.075826 1.250866 0.000777 17 H -0.299412 3.725734 7.028679 0.125909 1.036213 0.77714129E+01 0.75110597E+02 1.648761 1.594139 -0.711458 2.540023 0.999673 3.297616 8.912532 0.516798 1.226263 -0.722564 0.020800 -0.007953 -0.019575 0.029649 -0.004826 0.001282 0.004229 0.012654 0.020755 -0.012425 0.004493 0.007932 1.669150 2.078533 -0.246734 -0.244097 1.435321 0.087352 1.493594 0.001827 18 H -1.443231 3.425065 8.061963 0.142882 1.133458 0.86663080E+01 0.85783157E+02 1.734094 1.671670 -0.971371 2.430278 0.997790 3.284175 8.884218 0.511729 1.209200 -0.727552 -0.013516 -0.017991 0.020347 0.030338 0.003462 0.003963 -0.010575 0.001264 0.018531 -0.012906 -0.000151 0.013057 1.750548 1.731026 0.329383 -0.203724 1.847932 -0.317691 1.672687 -0.000049 19 H -1.580489 4.632403 4.543214 0.144210 0.988205 0.73600302E+01 0.70547093E+02 1.638250 1.583808 -0.665820 2.577143 0.999927 3.231795 8.850503 0.499977 1.278075 -0.711344 -0.003707 -0.019765 -0.022755 0.030368 0.002581 0.000511 0.001975 -0.011125 0.014712 -0.008585 0.002164 0.006421 1.664212 1.409820 0.134382 0.133338 1.525285 0.343715 2.057532 0.000611 20 H -0.531540 5.339791 5.469200 0.145061 0.971291 0.74395393E+01 0.72895492E+02 1.722378 1.671546 -1.308333 2.272088 0.993398 3.717723 10.964264 0.443843 1.408386 -0.681004 0.029543 0.004409 0.010029 0.031509 0.006773 0.003227 0.000139 0.001075 -0.000249 -0.007386 -0.000266 0.007652 1.750273 2.342027 0.196633 0.125364 1.397550 -0.041013 1.511242 0.000151 21 H 4.570568 0.290181 6.214399 0.253953 0.691419 0.46400299E+01 0.40543852E+02 1.395702 1.338529 -1.001878 2.468763 0.999028 3.014943 8.492301 0.484101 1.447991 -0.673958 -0.019555 0.024711 -0.012326 0.033838 -0.004484 -0.009177 0.001540 0.002236 0.020534 -0.009884 -0.003413 0.013297 1.440361 1.175772 -0.191527 0.005811 1.894444 -0.141587 1.250867 0.000777 22 H -3.352064 10.050275 7.028679 0.125904 1.036255 0.77718138E+01 0.75115516E+02 1.648810 1.594184 -0.711478 2.540010 0.999673 3.297698 8.912845 0.516789 1.226269 -0.722562 -0.017286 -0.014038 -0.019574 0.029648 0.007893 0.003022 -0.003225 0.002030 0.020756 -0.012426 0.004493 0.007933 1.669200 1.809860 0.401907 0.197707 1.704105 0.167727 1.493636 0.001827 23 H -3.040541 11.191186 8.061963 0.142878 1.133484 0.86665566E+01 0.85786252E+02 1.734121 1.671695 -0.971394 2.430264 0.997789 3.284216 8.884368 0.511725 1.209202 -0.727552 -0.008821 0.020700 0.020348 0.030337 -0.001184 -0.011140 0.001855 -0.006630 0.018533 -0.012907 -0.000150 0.013057 1.750576 1.533473 -0.215317 -0.173271 2.045543 0.335287 1.672713 -0.000049 24 H -1.926327 10.706386 4.543214 0.144209 0.988198 0.73599515E+01 0.70546102E+02 1.638239 1.583797 -0.665792 2.577156 0.999927 3.231769 8.850397 0.499980 1.278072 -0.711345 -0.015262 0.013092 -0.022756 0.030368 -0.006108 0.001454 -0.001429 0.001090 0.014717 -0.008585 0.002165 0.006421 1.664201 1.380032 -0.117188 0.230996 1.555053 -0.287330 2.057517 0.000611 25 H -1.838185 9.444275 5.469200 0.145060 0.971285 0.74394802E+01 0.72894753E+02 1.722371 1.671538 -1.308310 2.272099 0.993399 3.717709 10.964203 0.443845 1.408385 -0.681004 -0.010952 -0.027790 0.010029 0.031509 -0.002920 -0.001494 -0.002864 -0.012270 -0.000246 -0.007387 -0.000265 0.007653 1.750265 1.463374 0.310652 -0.098200 2.276189 -0.088061 1.511234 0.000151 26 H -2.033980 4.103318 1.134701 0.253949 0.691434 0.46401525E+01 0.40545148E+02 1.395714 1.338540 -1.001881 2.468757 0.999028 3.014976 8.492388 0.484103 1.447977 -0.673960 0.031176 -0.004582 0.012325 0.033836 -0.003211 -0.005924 0.007177 0.006647 0.020534 -0.009883 -0.003415 0.013298 1.440374 1.880663 0.215434 0.125526 1.189583 0.065763 1.250878 0.000777 27 H 10.379826 2.122165 0.320421 0.125907 1.036241 0.77716866E+01 0.75114004E+02 1.648799 1.594174 -0.711479 2.540013 0.999673 3.297673 8.912770 0.516789 1.226273 -0.722561 -0.003514 -0.021990 0.019574 0.029649 0.003067 0.004304 -0.001004 -0.014686 0.020756 -0.012426 0.004493 0.007933 1.669189 1.382473 0.155158 -0.046401 2.131468 -0.255080 1.493626 0.001826 28 H 11.212122 2.962407 13.985337 0.142879 1.133482 0.86665372E+01 0.85786003E+02 1.734118 1.671693 -0.971386 2.430268 0.997789 3.284209 8.884343 0.511725 1.209201 -0.727552 0.022337 0.002710 -0.020348 0.030337 0.002279 -0.007176 0.008720 0.005366 0.018532 -0.012907 -0.000150 0.013057 1.750573 2.103992 0.114073 -0.377001 1.475018 -0.017586 1.672710 -0.000049 29 H 10.235166 3.684945 2.805886 0.144211 0.988194 0.73599275E+01 0.70545872E+02 1.638240 1.583798 -0.665803 2.577152 0.999927 3.231774 8.850434 0.499978 1.278078 -0.711343 0.018969 -0.006673 0.022756 0.030368 -0.003527 0.001966 -0.000546 0.010033 0.014715 -0.008585 0.002164 0.006421 1.664202 1.612786 0.017192 0.364332 1.322301 -0.056384 2.057519 0.000611 30 H 9.098075 3.130222 1.879900 0.145066 0.971263 0.74392686E+01 0.72892187E+02 1.722348 1.671518 -1.308304 2.272107 0.993399 3.717659 10.964031 0.443846 1.408391 -0.681003 -0.018591 -0.023381 -0.010029 0.031510 0.003853 0.001733 0.002724 0.011194 -0.000245 -0.007387 -0.000265 0.007652 1.750242 1.803927 0.507273 0.027164 1.935583 0.129072 1.511216 0.000151 31 H 4.191762 7.840706 1.134701 0.253955 0.691414 0.46399790E+01 0.40543264E+02 1.395689 1.338517 -1.001886 2.468760 0.999028 3.014926 8.492216 0.484106 1.447982 -0.673960 -0.011622 0.029291 0.012326 0.033838 -0.001273 -0.003254 -0.008718 -0.008885 0.020535 -0.009883 -0.003414 0.013297 1.440349 1.548894 -0.406952 -0.119711 1.521294 0.075825 1.250857 0.000777 32 H 6.428938 7.928110 0.320421 0.125909 1.036211 0.77713830E+01 0.75110172E+02 1.648751 1.594131 -0.711453 2.540026 0.999673 3.297611 8.912486 0.516803 1.226255 -0.722565 0.020800 0.007953 0.019575 0.029649 0.004826 -0.001282 0.004229 0.012653 0.020755 -0.012425 0.004492 0.007933 1.669140 2.078520 0.246733 0.244094 1.435314 0.087351 1.493586 0.001826 33 H 5.285119 8.228779 13.985337 0.142883 1.133438 0.86661049E+01 0.85780582E+02 1.734068 1.671647 -0.971364 2.430281 0.997790 3.284140 8.884073 0.511735 1.209195 -0.727554 -0.013516 0.017992 -0.020347 0.030338 -0.003462 -0.003963 -0.010575 0.001263 0.018530 -0.012906 -0.000151 0.013057 1.750522 1.731000 -0.329375 0.203720 1.847903 -0.317684 1.672662 -0.000049 34 H 5.147861 7.021441 2.805886 0.144210 0.988201 0.73599906E+01 0.70546578E+02 1.638243 1.583800 -0.665822 2.577142 0.999927 3.231782 8.850442 0.499980 1.278071 -0.711345 -0.003707 0.019766 0.022755 0.030368 -0.002581 -0.000512 0.001975 -0.011127 0.014711 -0.008585 0.002164 0.006422 1.664204 1.409814 -0.134381 -0.133337 1.525278 0.343713 2.057521 0.000611 35 H 6.196810 6.314053 1.879900 0.145061 0.971287 0.74395050E+01 0.72895078E+02 1.722375 1.671543 -1.308334 2.272088 0.993398 3.717715 10.964237 0.443843 1.408388 -0.681004 0.029543 -0.004409 -0.010030 0.031509 -0.006773 -0.003227 0.000139 0.001075 -0.000249 -0.007386 -0.000266 0.007653 1.750270 2.342023 -0.196632 -0.125364 1.397548 -0.041013 1.511239 0.000151 36 H -2.157782 11.363663 1.134701 0.253952 0.691427 0.46400892E+01 0.40544464E+02 1.395706 1.338532 -1.001880 2.468762 0.999028 3.014959 8.492331 0.484104 1.447979 -0.673960 -0.019555 -0.024711 0.012326 0.033838 0.004484 0.009177 0.001540 0.002235 0.020534 -0.009884 -0.003413 0.013297 1.440366 1.175775 0.191529 -0.005811 1.894451 -0.141588 1.250870 0.000777 37 H 3.376286 1.603569 0.320421 0.125905 1.036230 0.77715726E+01 0.75112506E+02 1.648776 1.594153 -0.711463 2.540018 0.999673 3.297646 8.912627 0.516797 1.226260 -0.722564 -0.017286 0.014038 0.019574 0.029648 -0.007893 -0.003022 -0.003225 0.002032 0.020756 -0.012426 0.004493 0.007933 1.669165 1.809820 -0.401893 -0.197700 1.704069 0.167721 1.493607 0.001827 38 H 3.687809 0.462658 13.985337 0.142879 1.133474 0.86664642E+01 0.85785092E+02 1.734110 1.671685 -0.971379 2.430271 0.997789 3.284202 8.884312 0.511727 1.209200 -0.727553 -0.008822 -0.020700 -0.020348 0.030337 0.001184 0.011140 0.001854 -0.006629 0.018532 -0.012906 -0.000150 0.013057 1.750565 1.533464 0.215316 0.173269 2.045528 0.335282 1.672702 -0.000049 39 H 4.802023 0.947458 2.805886 0.144210 0.988198 0.73599477E+01 0.70546029E+02 1.638236 1.583794 -0.665790 2.577157 0.999927 3.231767 8.850378 0.499982 1.278067 -0.711346 -0.015262 -0.013091 0.022756 0.030367 0.006108 -0.001454 -0.001429 0.001090 0.014716 -0.008585 0.002164 0.006421 1.664197 1.380030 0.117188 -0.230995 1.555050 -0.287328 2.057512 0.000611 40 H 4.890165 2.209569 1.879900 0.145061 0.971282 0.74394461E+01 0.72894319E+02 1.722365 1.671534 -1.308301 2.272104 0.993399 3.717696 10.964149 0.443846 1.408383 -0.681005 -0.010953 0.027790 -0.010029 0.031509 0.002920 0.001493 -0.002863 -0.012269 -0.000246 -0.007387 -0.000265 0.007652 1.750260 1.463370 -0.310650 0.098199 2.276181 -0.088060 1.511229 0.000151 41 H 2.033980 4.103318 8.483801 0.253949 0.691432 0.46401265E+01 0.40544805E+02 1.395703 1.338530 -1.001879 2.468757 0.999028 3.014955 8.492276 0.484109 1.447963 -0.673963 -0.031176 -0.004582 0.012325 0.033836 0.003211 0.005923 0.007176 0.006647 0.020534 -0.009883 -0.003415 0.013298 1.440363 1.880646 -0.215430 -0.125524 1.189573 0.065761 1.250868 0.000777 42 H 3.076874 2.122165 7.669521 0.125908 1.036214 0.77714067E+01 0.75110436E+02 1.648753 1.594132 -0.711460 2.540023 0.999673 3.297612 8.912482 0.516804 1.226253 -0.722566 0.003514 -0.021990 0.019574 0.029649 -0.003066 -0.004304 -0.001004 -0.014685 0.020756 -0.012425 0.004492 0.007933 1.669141 1.382438 -0.155151 0.046399 2.131400 -0.255069 1.493586 0.001826 43 H 2.244578 2.962407 6.636237 0.142880 1.133449 0.86662115E+01 0.85781867E+02 1.734077 1.671655 -0.971364 2.430279 0.997790 3.284155 8.884114 0.511735 1.209192 -0.727555 -0.022338 0.002709 -0.020348 0.030337 -0.002278 0.007177 0.008720 0.005365 0.018530 -0.012906 -0.000151 0.013057 1.750531 2.103935 -0.114068 0.376987 1.474985 -0.017584 1.672671 -0.000049 44 H 3.221534 3.684945 10.154986 0.144210 0.988192 0.73598929E+01 0.70545386E+02 1.638231 1.583789 -0.665804 2.577151 0.999927 3.231760 8.850357 0.499982 1.278069 -0.711345 -0.018970 -0.006674 0.022756 0.030368 0.003527 -0.001966 -0.000546 0.010033 0.014714 -0.008585 0.002163 0.006422 1.664192 1.612777 -0.017192 -0.364329 1.322294 -0.056383 2.057505 0.000611 45 H 4.358625 3.130222 9.229000 0.145066 0.971257 0.74392055E+01 0.72891412E+02 1.722341 1.671512 -1.308299 2.272110 0.993399 3.717639 10.963959 0.443846 1.408392 -0.681003 0.018591 -0.023381 -0.010028 0.031510 -0.003853 -0.001733 0.002724 0.011194 -0.000246 -0.007387 -0.000266 0.007652 1.750235 1.803919 -0.507270 -0.027164 1.935575 0.129071 1.511210 0.000151 46 H -4.191762 7.840706 8.483801 0.253954 0.691421 0.46400454E+01 0.40544005E+02 1.395701 1.338527 -1.001885 2.468760 0.999028 3.014955 8.492325 0.484103 1.447983 -0.673959 0.011622 0.029291 0.012326 0.033837 0.001273 0.003254 -0.008718 -0.008884 0.020535 -0.009884 -0.003414 0.013298 1.440361 1.548908 0.406958 0.119712 1.521308 0.075826 1.250866 0.000777 47 H 7.027762 7.928110 7.669521 0.125909 1.036213 0.77714117E+01 0.75110580E+02 1.648760 1.594139 -0.711458 2.540023 0.999673 3.297616 8.912531 0.516798 1.226263 -0.722564 -0.020800 0.007953 0.019575 0.029649 -0.004826 0.001282 0.004229 0.012654 0.020755 -0.012425 0.004493 0.007932 1.669149 2.078533 -0.246734 -0.244097 1.435320 0.087352 1.493594 0.001827 48 H 8.171581 8.228779 6.636237 0.142882 1.133457 0.86663001E+01 0.85783053E+02 1.734092 1.671669 -0.971370 2.430278 0.997790 3.284174 8.884212 0.511729 1.209200 -0.727553 0.013516 0.017991 -0.020347 0.030338 0.003462 0.003963 -0.010575 0.001264 0.018531 -0.012906 -0.000151 0.013057 1.750547 1.731025 0.329382 -0.203724 1.847931 -0.317691 1.672685 -0.000049 49 H 8.308839 7.021441 10.154986 0.144211 0.988205 0.73600296E+01 0.70547082E+02 1.638250 1.583807 -0.665820 2.577143 0.999927 3.231795 8.850501 0.499977 1.278074 -0.711344 0.003707 0.019765 0.022755 0.030368 0.002581 0.000511 0.001975 -0.011125 0.014712 -0.008585 0.002164 0.006421 1.664212 1.409820 0.134382 0.133338 1.525284 0.343715 2.057531 0.000612 50 H 7.259890 6.314053 9.229000 0.145061 0.971291 0.74395400E+01 0.72895499E+02 1.722378 1.671546 -1.308333 2.272088 0.993398 3.717723 10.964263 0.443843 1.408386 -0.681004 -0.029543 -0.004409 -0.010029 0.031509 0.006773 0.003227 0.000139 0.001075 -0.000249 -0.007386 -0.000266 0.007652 1.750273 2.342027 0.196633 0.125364 1.397550 -0.041013 1.511242 0.000151 51 H 2.157782 11.363663 8.483801 0.253953 0.691419 0.46400330E+01 0.40543884E+02 1.395702 1.338529 -1.001878 2.468763 0.999028 3.014944 8.492303 0.484101 1.447990 -0.673958 0.019555 -0.024711 0.012326 0.033838 -0.004484 -0.009177 0.001540 0.002236 0.020534 -0.009884 -0.003413 0.013297 1.440361 1.175772 -0.191527 0.005811 1.894445 -0.141587 1.250867 0.000777 52 H 10.080414 1.603569 7.669521 0.125904 1.036254 0.77718135E+01 0.75115519E+02 1.648810 1.594185 -0.711478 2.540010 0.999673 3.297698 8.912848 0.516788 1.226270 -0.722562 0.017286 0.014038 0.019574 0.029648 0.007893 0.003022 -0.003225 0.002030 0.020756 -0.012426 0.004493 0.007933 1.669201 1.809860 0.401907 0.197707 1.704106 0.167727 1.493636 0.001827 53 H 9.768891 0.462658 6.636237 0.142878 1.133483 0.86665457E+01 0.85786110E+02 1.734119 1.671693 -0.971393 2.430265 0.997789 3.284215 8.884361 0.511725 1.209201 -0.727552 0.008821 -0.020700 -0.020348 0.030337 -0.001184 -0.011140 0.001855 -0.006630 0.018533 -0.012907 -0.000150 0.013057 1.750574 1.533471 -0.215317 -0.173270 2.045540 0.335286 1.672711 -0.000049 54 H 8.654677 0.947458 10.154986 0.144210 0.988197 0.73599474E+01 0.70546058E+02 1.638239 1.583797 -0.665792 2.577156 0.999927 3.231768 8.850396 0.499980 1.278072 -0.711345 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-0.032817 0.003176 0.124564 -0.083838 0.023157 0.060681 8.704867 7.145803 1.798061 -2.571968 8.651636 -3.690487 10.317162 0.054550 170 O -1.384022 6.583256 11.373467 -0.654225 43.936597 0.63414758E+03 0.15875859E+05 9.862965 7.830351 0.269844 2.118384 0.995969 28.979180 77.557064 0.674770 0.362580 -1.136968 -0.050950 -0.060328 0.038718 0.087946 0.043531 0.015272 0.026463 0.073165 0.114088 -0.078640 0.014557 0.064083 11.375316 11.512932 1.232279 -6.456187 6.442092 -1.453681 16.170924 0.008704 171 O 1.196973 6.396795 0.830448 -0.673043 39.302908 0.74055703E+03 0.19309882E+05 9.216646 8.528642 -0.023741 2.012420 0.994744 30.168972 82.918445 0.637753 0.368326 -1.130339 0.011643 -0.019866 -0.042072 0.047961 0.032682 0.057542 -0.044343 -0.040803 -0.026966 -0.094778 0.038162 0.056617 9.635957 10.076255 0.962177 -2.248149 10.866780 0.908365 7.964835 -0.001613 172 O -0.299412 5.138180 1.837275 -0.616807 35.137198 0.54001344E+03 0.12987368E+05 8.474814 7.170679 0.461053 2.190707 0.995036 28.183654 73.938412 0.713251 0.357065 -1.141290 -0.000473 -0.014115 -0.010810 0.017785 -0.009527 0.001479 -0.037218 0.185289 0.086401 -0.116976 0.037976 0.079000 9.432164 12.663132 1.109045 -4.046519 5.927937 0.182613 9.705425 0.000405 173 O 3.036504 6.963172 13.134312 -0.531234 32.408639 0.50500550E+03 0.11920803E+05 7.971119 6.899819 0.651432 2.274900 0.997818 26.709983 68.989250 0.733983 0.353517 -1.146332 -0.005246 -0.009320 -0.016563 0.019716 -0.029703 0.025210 0.021971 0.096533 0.124571 -0.083835 0.023152 0.060683 8.704885 9.832369 -0.246982 4.482074 5.965092 -0.382145 10.317196 0.054551 174 O 1.719093 7.163618 11.373467 -0.654252 43.940091 0.63421399E+03 0.15877988E+05 9.863607 7.830863 0.269582 2.118293 0.995965 28.980291 77.561988 0.674733 0.362589 -1.136957 0.077729 -0.013975 0.038729 0.087961 -0.053405 -0.030569 0.000050 0.038857 0.114029 -0.078587 0.014480 0.064106 11.376062 8.777627 -2.812033 4.487388 9.178510 -4.864616 16.172050 0.008704 175 O 0.590076 9.492056 0.830448 -0.673076 39.305443 0.74061953E+03 0.19311898E+05 9.216953 8.528930 -0.024109 2.012289 0.994735 30.170315 82.922675 0.637751 0.368320 -1.130345 0.011387 0.020035 -0.042078 0.047975 0.001319 0.009632 0.072026 0.077020 -0.027003 -0.094805 0.038179 0.056626 9.636266 11.502882 -0.138814 0.337464 9.440931 -2.401135 7.964986 -0.001614 176 O 2.428262 8.825456 1.837275 -0.616851 35.140217 0.54006971E+03 0.12989067E+05 8.475275 7.171038 0.461132 2.190694 0.995037 28.185071 73.943244 0.713235 0.357064 -1.141291 0.012487 0.006667 -0.010798 0.017803 -0.075502 0.031508 0.019914 -0.109195 0.086492 -0.117039 0.038010 0.079028 9.432698 8.572644 -3.471208 1.865265 10.019478 -3.595923 9.705971 0.000405 177 O -0.820186 10.801948 13.134312 -0.531238 32.408186 0.50499836E+03 0.11920582E+05 7.971014 6.899747 0.651506 2.274925 0.997818 26.709864 68.988592 0.733991 0.353515 -1.146335 0.010696 0.000121 -0.016568 0.019721 -0.026950 -0.031631 0.010850 -0.099723 0.124586 -0.083841 0.023152 0.060689 8.704748 6.717936 -1.551063 -1.910048 9.079301 4.072570 10.317006 0.054552 178 O -0.335072 9.560814 11.373467 -0.654341 43.941863 0.63425379E+03 0.15879182E+05 9.863683 7.830967 0.269881 2.118361 0.995969 28.981537 77.564984 0.674749 0.362576 -1.136971 -0.026797 0.074347 0.038779 0.088031 0.009907 0.015291 -0.026591 -0.111939 0.113861 -0.078591 0.014404 0.064187 11.376105 6.643095 1.579686 1.969299 11.313222 6.318418 16.171997 0.008705 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.998411 The total net atomic charge of the unit cell is -0.000002 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= 60810 The rms potential error without charges in kcal/mol is= 7.00553 The rms potential error with partial charges in kcal/mol is= 0.63794 The RRMSE value at monopole order= 0.09106 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63108 The RRMSE value at monopole order with cloud penetration is= 0.09008 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63422 The RRMSE value at dipole order= 0.09053 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62407 The RRMSE value at dipole order with cloud penetration= 0.08908 ****************************************************** 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.