208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.362000 0.000000 0.000000 }, { -1.033242 19.459388 0.000000 }, { -1.033242 -4.079116 19.027049 }] Gd 3.211427 5.556424 18.327995 2.014704 Gd 1.403089 -1.375772 9.752124 2.014704 Gd 8.084089 9.823848 0.699054 2.014704 Gd 9.892427 16.756044 9.274925 2.014704 H 7.000598 6.707738 3.748329 0.142880 H 3.557005 6.058316 1.876067 0.132721 H 3.112796 3.017877 8.451815 0.149125 H 4.149924 0.160904 5.875553 0.145320 H 7.672432 2.996558 17.737015 0.140352 H 5.464896 3.467917 14.449141 0.153838 H 10.975918 13.121311 11.682608 0.142880 H 1.057511 14.815843 12.710069 0.132721 H 1.501720 7.748848 14.304535 0.149125 H 0.464592 9.668988 17.638074 0.145320 H 10.304084 -1.334526 12.378998 0.140352 H -0.850380 1.979106 12.607323 0.153838 H 4.294918 8.672534 15.278720 0.142880 H 7.738511 9.321956 17.150982 0.132721 H 8.182720 12.362395 10.575234 0.149125 H 7.145592 15.219368 13.151496 0.145320 H 3.623084 12.383714 1.290034 0.140352 H 5.830620 11.912355 4.577908 0.153838 H 0.319598 2.258961 7.344441 0.142880 H 10.238005 0.564429 6.316980 0.132721 H 9.793796 7.631424 4.722514 0.149125 H 10.830924 5.711284 1.388975 0.145320 H 0.991432 16.714798 6.648051 0.140352 H 12.145896 13.401166 6.419726 0.153838 C 5.629692 7.669259 1.668672 0.678210 C 5.333345 6.527080 2.648565 -0.003483 C 6.209116 6.229973 3.653193 -0.091895 C 5.889957 5.200966 4.522730 0.020755 C 4.727288 4.428676 4.458038 0.026091 C 3.813552 4.864352 3.451507 0.036750 C 4.149999 5.847660 2.559138 -0.109871 C 4.371183 3.385773 5.474082 0.000591 C 3.816361 3.699169 6.689910 0.036461 C 3.427678 2.751330 7.616528 -0.104672 C 3.507404 1.414075 7.300679 0.016245 C 4.080216 1.058403 6.109585 -0.107320 C 4.560036 2.046860 5.247660 0.042467 C 2.947604 0.371106 8.244420 0.608101 C 5.422297 4.139098 17.036820 0.636639 C 6.455863 3.441275 16.207240 0.015385 C 7.567209 2.923910 16.814203 -0.137276 C 8.546775 2.284626 16.047413 0.021792 C 8.446955 2.204073 14.662244 0.001264 C 7.256567 2.652361 14.114265 0.056666 C 6.269011 3.225764 14.852514 -0.101564 C -1.015176 15.356319 11.178391 0.678210 C -0.718829 14.158771 12.089787 -0.003483 C 11.767400 13.114183 12.169701 -0.091895 C -1.275441 12.048263 12.993572 0.020755 C -0.112772 11.949629 13.762265 0.026091 C 0.800964 13.025124 13.547259 0.036750 C 0.464517 14.103790 12.772858 -0.109870 C 0.243333 10.737543 14.569011 0.000591 C 0.798155 9.614422 14.007713 0.036461 C 1.186838 8.509704 14.740255 -0.104672 C 1.107112 8.538217 16.114008 0.016245 C 0.534300 9.628291 16.711457 -0.107320 C 0.054480 10.678269 15.925640 0.042467 C 1.666912 7.396814 16.935976 0.608101 C 12.554219 -0.410386 11.408619 0.636639 C 11.520653 0.254483 12.264836 0.015385 C 10.409307 -0.447446 12.643474 -0.137276 C 9.429741 0.168300 13.429291 0.021792 C 9.529561 1.505809 13.798416 0.001264 C 10.719949 2.135584 13.474956 0.056666 C 11.707505 1.533935 12.759539 -0.101564 C 5.665824 7.711013 17.358377 0.678210 C 5.962171 8.853192 16.378484 -0.003483 C 5.086400 9.150299 15.373856 -0.091895 C 5.405559 10.179306 14.504319 0.020755 C 6.568228 10.951596 14.569011 0.026091 C 7.481964 10.515920 15.575542 0.036750 C 7.145517 9.532612 16.467911 -0.109871 C 6.924333 11.994499 13.552967 0.000591 C 7.479155 11.681103 12.337139 0.036461 C 7.867838 12.628942 11.410521 -0.104672 C 7.788112 13.966197 11.726370 0.016245 C 7.215300 14.321869 12.917464 -0.107320 C 6.735480 13.333412 13.779389 0.042467 C 8.347912 15.009166 10.782629 0.608101 C 5.873219 11.241174 1.990229 0.636639 C 4.839653 11.938997 2.819809 0.015385 C 3.728307 12.456362 2.212846 -0.137276 C 2.748741 13.095646 2.979636 0.021792 C 2.848561 13.176199 4.364805 0.001264 C 4.038949 12.727911 4.912784 0.056666 C 5.026505 12.154508 4.174535 -0.101564 C 12.310692 0.023953 7.848658 0.678210 C 12.014345 1.221501 6.937262 -0.003483 C -0.471884 2.266089 6.857348 -0.091895 C 12.570957 3.332009 6.033477 0.020755 C 11.408288 3.430643 5.264784 0.026091 C 10.494552 2.355148 5.479790 0.036750 C 10.830999 1.276482 6.254191 -0.109871 C 11.052183 4.642729 4.458038 0.000591 C 10.497361 5.765850 5.019336 0.036461 C 10.108678 6.870568 4.286794 -0.104672 C 10.188404 6.842055 2.913041 0.016245 C 10.761216 5.751981 2.315592 -0.107320 C 11.241036 4.702003 3.101409 0.042467 C 9.628604 7.983458 2.091073 0.608101 C -1.258703 15.790658 7.618430 0.636639 C -0.225137 15.125789 6.762213 0.015385 C 0.886209 15.827718 6.383575 -0.137276 C 1.865775 15.211972 5.597758 0.021792 C 1.765955 13.874463 5.228633 0.001264 C 0.575567 13.244688 5.552093 0.056666 C -0.411989 13.846337 6.267510 -0.101564 N 6.842152 4.947994 5.630104 0.597335 N 2.539358 4.212015 3.299290 0.569684 N 3.657826 5.140916 7.144657 0.527148 N 5.190952 1.611277 4.029929 0.555664 N 9.724503 1.752669 16.713360 0.605348 N 7.077843 2.593207 12.611128 0.540618 N 11.134364 10.912463 13.008793 0.597335 N 2.075158 13.037215 14.217011 0.569684 N 0.956690 9.472001 12.502674 0.527148 N -0.576436 11.777637 16.606808 0.555664 N 8.252013 -0.594361 13.809832 0.605348 N 10.898673 3.592925 13.847886 0.540618 N 4.453364 10.432278 13.396945 0.597335 N 8.756158 11.168257 15.727759 0.569684 N 7.637690 10.239356 11.882392 0.527148 N 6.104564 13.768995 14.997120 0.555664 N 1.571013 13.627603 2.313689 0.605348 N 4.217673 12.787065 6.415921 0.540618 N 0.161152 4.467809 6.018256 0.597335 N 9.220358 2.343057 4.810038 0.569684 N 10.338826 5.908271 6.524375 0.527148 N 11.871952 3.602635 2.420241 0.555664 N 3.043503 15.974633 5.217217 0.605348 N 0.396843 11.787347 5.179163 0.540618 O 4.731150 7.928651 0.858120 -0.679246 O 6.727411 8.239399 1.868456 -0.614557 O 2.696734 0.692848 9.403168 -0.612370 O 2.684643 -0.728503 7.745912 -0.648930 O 7.572606 5.850548 5.904093 -0.391803 O 6.736027 4.176787 6.404505 -0.285621 O 1.692581 4.752919 2.673300 -0.323856 O 2.282657 3.220281 3.940502 -0.349382 O 3.520060 5.965192 6.277023 -0.324017 O 3.643477 5.348510 8.354777 -0.299315 O 5.699894 2.363747 3.261236 -0.331404 O 5.400908 0.416244 3.894837 -0.346885 O 4.245865 4.217003 16.555435 -0.584297 O 5.761793 4.664783 18.115653 -0.728004 O 9.678240 1.521416 17.828345 -0.314068 O 10.757540 1.812839 16.214851 -0.352814 O 8.037914 2.546839 11.865268 -0.336080 O 5.968317 2.605017 12.202047 -0.293426 O -0.116634 16.203237 11.094672 -0.679246 O 11.249105 15.280488 10.579039 -0.614557 O 1.917782 6.331255 16.378484 -0.612370 O 1.929873 7.653745 18.115653 -0.648930 O 10.403910 10.833757 12.068857 -0.391803 O 11.240489 9.993606 13.600535 -0.285621 O 2.921935 13.762682 13.819346 -0.323856 O 2.331859 12.202360 15.052298 -0.349382 O 1.094456 10.493144 11.878587 -0.324017 O 0.971039 8.332282 12.046025 -0.299315 O -1.085378 12.686986 16.032191 -0.331404 O -0.786392 11.659222 17.803610 -0.346885 O 0.368651 0.076634 11.433354 -0.584297 O 12.214723 -1.355056 10.668466 -0.728004 O 8.298276 -1.733049 13.802221 -0.314068 O 7.218976 -0.094315 13.855497 -0.352813 O 9.938602 4.312494 14.049573 -0.336080 O 12.008199 3.995393 13.922092 -0.293426 O 6.564366 7.451621 18.168929 -0.679246 O 4.568105 7.140873 17.158593 -0.614557 O 8.598782 14.687424 9.623881 -0.612370 O 8.610873 16.108775 11.281137 -0.648930 O 3.722910 9.529724 13.122956 -0.391803 O 4.559489 11.203485 12.622544 -0.285621 O 9.602935 10.627353 16.353749 -0.323856 O 9.012859 12.159991 15.086547 -0.349383 O 7.775456 9.415080 12.750026 -0.324017 O 7.652039 10.031762 10.672272 -0.299315 O 5.595622 13.016525 15.765813 -0.331404 O 5.894608 14.964028 15.132212 -0.346885 O 7.049651 11.163269 2.471614 -0.584297 O 5.533723 10.715489 0.911396 -0.728004 O 1.617276 13.858856 1.198704 -0.314068 O 0.537976 13.567433 2.812198 -0.352814 O 3.257602 12.833433 7.161781 -0.336080 O 5.327199 12.775255 6.825002 -0.293426 O 11.412150 -0.822965 7.932377 -0.679246 O 0.046411 0.099784 8.448010 -0.614557 O 9.377734 9.049017 2.648565 -0.612370 O 9.365643 7.726527 0.911396 -0.648930 O 0.891606 4.546515 6.958192 -0.391803 O 0.055027 5.386666 5.426514 -0.285621 O 8.373581 1.617590 5.207703 -0.323856 O 8.963657 3.177912 3.974751 -0.349383 O 10.201060 4.887128 7.148462 -0.324017 O 10.324477 7.047990 6.981024 -0.299315 O 12.380894 2.693286 2.994858 -0.331404 O 12.081908 3.721050 1.223439 -0.346885 O 10.926865 15.303638 7.593695 -0.584297 O -0.919207 16.735328 8.358583 -0.728004 O 2.997240 17.113321 5.224828 -0.314068 O 4.076540 15.474587 5.171552 -0.352814 O 1.356914 11.067778 4.977476 -0.336080 O -0.712683 11.384879 5.104957 -0.293426 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 Gd 3.211427 5.556424 18.327995 2.014704 130.624305 0.29355807E+04 0.99747010E+05 17.496406 14.928239 1.880881 2.315785 0.998058 78.920672 190.950207 0.633207 0.284678 -1.305351 -0.008003 -0.015910 0.015305 0.023483 0.180334 -0.082278 0.031458 0.085774 -0.137148 -0.200696 -0.015744 0.216440 21.486398 18.869491 -5.660166 2.382284 24.286518 -6.765426 21.303183 -0.000000 2 Gd 1.403089 -1.375772 9.752124 2.014704 130.624288 0.29355803E+04 0.99746996E+05 17.496404 14.928238 1.880881 2.315785 0.998058 78.920671 190.950202 0.633207 0.284678 -1.305351 0.008003 -0.018300 0.012349 0.023483 -0.118252 0.159080 0.023429 0.123228 -0.024787 -0.200696 -0.015744 0.216440 21.486394 18.869491 3.515850 -5.035030 24.207616 -6.782337 21.382076 -0.000000 3 Gd 8.084089 9.823848 0.699054 2.014704 130.624283 0.29355801E+04 0.99746986E+05 17.496404 14.928238 1.880881 2.315785 0.998058 78.920670 190.950195 0.633207 0.284678 -1.305351 0.008003 0.015910 -0.015305 0.023483 0.180334 -0.082278 0.031458 0.085774 -0.137148 -0.200696 -0.015744 0.216440 21.486394 18.869489 -5.660165 2.382283 24.286514 -6.765424 21.303180 -0.000000 4 Gd 9.892427 16.756044 9.274925 2.014704 130.624278 0.29355801E+04 0.99746984E+05 17.496403 14.928237 1.880882 2.315785 0.998058 78.920670 190.950195 0.633207 0.284678 -1.305351 -0.008003 0.018300 -0.012349 0.023482 -0.118252 0.159080 0.023429 0.123228 -0.024787 -0.200696 -0.015744 0.216440 21.486393 18.869489 3.515850 -5.035029 24.207614 -6.782337 21.382074 -0.000000 5 H 7.000598 6.707738 3.748329 0.142880 1.011424 0.72268518E+01 0.69441668E+02 1.683433 1.584844 -1.227138 2.312841 0.996311 3.458588 9.703642 0.489080 1.303332 -0.702912 0.031176 0.026918 -0.000616 0.041194 0.009270 -0.004121 0.006746 -0.000998 -0.038903 -0.017154 0.001222 0.015932 1.736940 2.133358 0.375614 0.055985 1.623362 -0.154951 1.454099 -0.000000 6 H 3.557005 6.058316 1.876067 0.132721 1.171044 0.87224475E+01 0.86461415E+02 1.750534 1.661116 -1.255858 2.291015 0.996172 3.399314 9.196331 0.520870 1.186295 -0.731182 -0.019962 0.010643 -0.031944 0.039143 -0.006033 0.009983 0.002229 -0.002448 0.031440 -0.014874 -0.000242 0.015116 1.777527 1.823575 0.000843 0.324731 1.583190 -0.317799 1.925817 0.000000 7 H 3.112796 3.017877 8.451815 0.149125 1.127188 0.83623950E+01 0.82651692E+02 1.771615 1.679695 -1.169264 2.350395 0.996634 3.322748 9.202682 0.489805 1.265207 -0.714035 -0.014290 0.006885 0.042633 0.045488 -0.005089 -0.009819 0.003469 0.010366 0.041776 -0.014239 -0.005314 0.019553 1.807262 1.582870 -0.005608 -0.261478 1.670126 0.104814 2.168791 -0.000000 8 H 4.149924 0.160904 5.875553 0.145320 1.070617 0.75346500E+01 0.73279284E+02 1.754621 1.621544 -1.433947 2.218223 0.993611 3.567734 10.125103 0.481240 1.308657 -0.701035 -0.002012 -0.039246 -0.004680 0.039576 -0.001153 0.007346 -0.001476 -0.009358 -0.017495 -0.011432 0.003097 0.008334 1.836127 1.426982 0.018461 -0.134343 2.573716 0.121155 1.507683 0.000000 9 H 7.672432 2.996558 17.737015 0.140352 1.106847 0.77645087E+01 0.76303396E+02 1.812234 1.658118 -1.471502 2.193802 0.993117 3.686562 10.616083 0.469384 1.327847 -0.696482 -0.002149 -0.002511 0.040669 0.040803 0.006239 -0.005606 -0.003878 0.015640 0.030493 -0.015227 0.000532 0.014695 1.927668 1.558290 -0.142847 0.031506 1.455239 0.177437 2.769475 0.000000 10 H 5.464896 3.467917 14.449141 0.153838 1.043540 0.74181467E+01 0.70371772E+02 1.608621 1.523792 -1.106239 2.381261 0.997970 3.095598 8.101091 0.550068 1.173781 -0.735652 -0.039295 0.011345 -0.012923 0.042893 -0.005611 0.007648 -0.007178 0.012934 -0.030980 -0.014999 -0.002225 0.017224 1.644071 1.940249 -0.271312 0.211322 1.393174 0.000317 1.598790 0.000000 11 H 10.975918 13.121311 11.682608 0.142880 1.011424 0.72268523E+01 0.69441674E+02 1.683433 1.584844 -1.227138 2.312841 0.996311 3.458588 9.703642 0.489080 1.303332 -0.702912 -0.031176 0.006245 -0.026191 0.041194 -0.005973 0.008200 0.002064 0.020841 0.026615 -0.017154 0.001222 0.015932 1.736940 2.133358 -0.023996 0.379005 1.525055 -0.176026 1.552406 -0.000000 12 H 1.057511 14.815843 12.710069 0.132721 1.171044 0.87224469E+01 0.86461403E+02 1.750533 1.661115 -1.255858 2.291015 0.996172 3.399314 9.196329 0.520870 1.186295 -0.731182 0.019962 0.033465 -0.003711 0.039143 0.011026 -0.003807 0.005004 -0.015393 -0.007396 -0.014874 -0.000242 0.015116 1.777527 1.823574 0.317340 0.068895 2.041036 -0.219643 1.467969 0.000000 13 H 1.501720 7.748848 14.304535 0.149125 1.127189 0.83624048E+01 0.82651814E+02 1.771616 1.679697 -1.169264 2.350395 0.996634 3.322748 9.202684 0.489805 1.265208 -0.714035 0.014290 -0.040242 -0.015669 0.045488 -0.008534 -0.007035 0.008507 -0.013138 -0.028734 -0.014239 -0.005314 0.019553 1.807263 1.582870 -0.254493 -0.060295 2.103914 0.197812 1.735005 -0.000000 14 H 0.464592 9.668988 17.638074 0.145320 1.070617 0.75346502E+01 0.73279285E+02 1.754620 1.621544 -1.433947 2.218223 0.993611 3.567734 10.125102 0.481240 1.308657 -0.701035 0.002012 -0.003651 0.039355 0.039576 0.007424 0.000412 -0.004098 0.002873 0.019199 -0.011432 0.003097 0.008334 1.836127 1.426982 -0.135228 -0.010111 1.504861 -0.107991 2.576538 0.000000 15 H 10.304084 -1.334526 12.378998 0.140352 1.106847 0.77645042E+01 0.76303342E+02 1.812234 1.658117 -1.471502 2.193802 0.993117 3.686562 10.616083 0.469384 1.327847 -0.696482 0.002149 -0.040292 -0.006070 0.040803 -0.006790 0.004926 0.001190 -0.008003 -0.040436 -0.015227 0.000532 0.014695 1.927667 1.558290 0.060750 -0.133069 2.638987 0.431215 1.585725 0.000000 16 H -0.850380 1.979106 12.607323 0.153838 1.043540 0.74181451E+01 0.70371756E+02 1.608621 1.523792 -1.106239 2.381261 0.997970 3.095598 8.101092 0.550067 1.173781 -0.735652 0.039295 0.015014 -0.008384 0.042893 0.008654 -0.003884 -0.008397 0.018618 -0.013927 -0.014999 -0.002225 0.017224 1.644071 1.940250 0.263500 -0.220986 1.589625 0.042434 1.402338 0.000000 17 H 4.294918 8.672534 15.278720 0.142880 1.011424 0.72268518E+01 0.69441668E+02 1.683433 1.584844 -1.227138 2.312841 0.996311 3.458588 9.703642 0.489080 1.303332 -0.702912 -0.031176 -0.026918 0.000616 0.041194 0.009270 -0.004121 0.006746 -0.000998 -0.038903 -0.017154 0.001222 0.015932 1.736940 2.133358 0.375614 0.055985 1.623362 -0.154951 1.454099 -0.000000 18 H 7.738511 9.321956 17.150982 0.132721 1.171044 0.87224417E+01 0.86461338E+02 1.750533 1.661115 -1.255858 2.291015 0.996172 3.399313 9.196326 0.520870 1.186295 -0.731182 0.019962 -0.010643 0.031944 0.039143 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-0.103575 0.016915 0.021707 0.118067 0.223099 -0.159579 0.075466 0.084113 6.337876 8.063808 -2.077771 -0.571795 6.949615 0.644027 4.000205 -0.000002 207 O 1.356914 11.067778 4.977476 -0.336080 21.784805 0.32691922E+03 0.69390094E+04 6.107937 5.573599 0.705891 2.321337 0.998091 24.298423 59.989770 0.809817 0.356338 -1.141263 -0.039389 0.005501 0.021508 0.045214 -0.135050 -0.040298 -0.040182 0.094222 0.136780 -0.179807 0.058161 0.121646 6.371359 7.281176 -1.878189 -0.947183 7.434014 0.620779 4.398889 0.000000 208 O -0.712683 11.384879 5.104957 -0.293426 20.187830 0.26371893E+03 0.52924613E+04 5.733088 4.911339 0.899110 2.400399 0.999383 23.073433 54.969624 0.889816 0.342997 -1.154901 0.060510 0.002451 0.006124 0.060869 0.076663 0.019788 -0.055829 0.198386 0.212226 -0.175011 0.084928 0.090083 6.244768 8.573536 2.724505 0.372845 6.119609 0.547277 4.041158 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000025 The total net atomic charge of the unit cell is -0.000008 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= 397330 The rms potential error without charges in kcal/mol is= 12.90406 The rms potential error with partial charges in kcal/mol is= 2.35532 The RRMSE value at monopole order= 0.18253 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.35622 The RRMSE value at monopole order with cloud penetration is= 0.18259 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85119 The RRMSE value at dipole order= 0.06596 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.84000 The RRMSE value at dipole order with cloud penetration= 0.06510 ****************************************************** 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.