50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.606600 0.000000 0.000000 }, { 1.993505 9.958427 0.000000 }, { 3.493371 4.064249 9.790105 }] Gd 9.799782 6.988324 3.394327 1.970091 Gd 4.293694 7.034352 6.395778 1.970087 H 11.930009 10.549675 6.668041 0.118367 H 1.177544 1.412070 2.744166 0.127333 H 5.702087 9.736016 2.225291 0.113798 H 11.704681 13.007926 8.996127 0.116427 H 5.650769 6.921239 1.197330 0.106712 H 3.260286 3.878212 0.144894 0.117890 H 2.163467 3.473001 3.122064 0.118368 H 12.915932 12.610606 7.045939 0.127334 H 8.391389 4.286660 7.564814 0.113798 H 2.388795 1.014750 0.793978 0.116427 H 8.442707 7.101437 8.592775 0.106712 H 10.833190 10.144464 9.645211 0.117891 C 11.106273 9.438533 4.380093 0.639318 C 11.755715 10.755391 4.664006 -0.021193 C 12.095911 11.124977 5.957279 -0.113272 C 1.406765 1.661807 3.609612 -0.089842 C 7.966180 8.380043 1.763198 0.603558 C 7.096992 9.214353 0.870340 -0.006456 C 5.944764 9.823038 1.331454 -0.098893 C 10.934132 13.417488 9.318222 -0.095612 C 3.204750 6.053861 1.655507 0.604692 C 4.290890 5.490372 0.806705 -0.008635 C 5.510158 6.139299 0.714678 -0.111427 C 4.076931 4.320694 0.088111 -0.106522 C 2.987203 4.584143 5.410012 0.639319 C 2.337761 3.267285 5.126099 -0.021193 C 1.997565 2.897699 3.832826 -0.113263 C 12.686711 12.360869 6.180493 -0.089834 C 6.127296 5.642633 8.026907 0.603557 C 6.996484 4.808323 8.919765 -0.006458 C 8.148712 4.199638 8.458651 -0.098885 C 3.159344 0.605188 0.471883 -0.095605 C 10.888726 7.968815 8.134598 0.604692 C 9.802586 8.532304 8.983400 -0.008635 C 8.583318 7.883377 9.075427 -0.111428 C 10.016545 9.701982 9.701994 -0.106523 O 11.372603 8.420195 5.085372 -0.756602 O 10.294537 9.371078 3.435348 -0.569972 O 7.642947 8.212527 2.981283 -0.688910 O 8.995076 7.852064 1.282993 -0.604635 O 3.408112 7.122181 2.308898 -0.624144 O 2.104546 5.457688 1.713170 -0.622086 O 2.720873 5.602481 4.704733 -0.756602 O 3.798939 4.651598 6.354757 -0.569971 O 6.450529 5.810149 6.808822 -0.688909 O 5.098400 6.170612 8.507112 -0.604635 O 10.685364 6.900495 7.481207 -0.624144 O 11.988930 8.564988 8.076935 -0.622085 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 9.799782 6.988324 3.394327 1.970091 131.444397 0.33423621E+04 0.11738316E+06 17.672653 16.085881 1.657523 2.240751 0.997202 80.773285 199.071164 0.600740 0.290314 -1.298203 -0.002808 -0.023616 0.029165 0.037632 0.159468 -0.052548 -0.014140 -0.003436 0.146521 -0.187177 0.031082 0.156095 19.506091 20.516546 -5.199251 4.196009 19.424419 -1.895643 18.577309 -0.000045 2 Gd 4.293694 7.034352 6.395778 1.970087 131.444919 0.33423791E+04 0.11738392E+06 17.672709 16.085931 1.657509 2.240746 0.997202 80.773376 199.071587 0.600738 0.290314 -1.298202 0.002808 0.023616 -0.029165 0.037633 0.159469 -0.052548 -0.014141 -0.003437 0.146521 -0.187177 0.031082 0.156095 19.506154 20.516614 -5.199268 4.196026 19.424481 -1.895650 18.577367 -0.000045 3 H 11.930009 10.549675 6.668041 0.118367 1.000048 0.69385962E+01 0.66115719E+02 1.676883 1.556368 -1.082322 2.363018 0.997147 3.563013 10.013529 0.491008 1.309135 -0.700869 -0.009455 -0.019561 0.034276 0.040582 0.012243 0.004141 0.000467 -0.001531 0.033513 -0.018105 0.005102 0.013003 1.738079 1.337618 0.197332 -0.179078 1.905798 -0.469270 1.970822 -0.000014 4 H 1.177544 1.412070 2.744166 0.127333 0.998764 0.70155424E+01 0.66310374E+02 1.625155 1.530268 -0.802785 2.511220 0.999630 3.218851 8.696172 0.517703 1.251713 -0.716502 -0.011961 -0.009126 -0.039113 0.041907 0.004372 0.005509 -0.000570 -0.013899 0.037596 -0.015537 0.001868 0.013670 1.663860 1.375890 0.104737 0.084044 1.496829 0.248152 2.118860 -0.000014 5 H 5.702087 9.736016 2.225291 0.113798 1.123496 0.83164203E+01 0.82657504E+02 1.800452 1.698451 -1.056410 2.378999 0.996949 3.591052 10.202974 0.473761 1.300771 -0.704184 -0.009963 -0.006281 0.034445 0.036403 -0.004705 -0.003588 -0.003213 0.012694 0.024224 -0.012788 0.002949 0.009839 1.835339 1.609794 -0.069557 -0.276938 1.537112 -0.086123 2.359111 -0.000008 6 H 11.704681 13.007926 8.996127 0.116427 0.982274 0.69371542E+01 0.65640684E+02 1.620214 1.530191 -0.943541 2.431961 0.998493 3.378859 9.250353 0.511415 1.265730 -0.711732 0.033977 -0.016167 -0.011522 0.039352 -0.008448 -0.007660 0.000741 0.010196 -0.002405 -0.010748 -0.003017 0.013765 1.656822 1.866712 -0.335941 -0.250148 1.517593 0.091620 1.586161 -0.000011 7 H 5.650769 6.921239 1.197330 0.106712 1.081709 0.78941246E+01 0.78413803E+02 1.822483 1.701742 -1.460606 2.181282 0.992319 3.964653 11.727978 0.448232 1.375671 -0.685815 0.002359 0.030681 0.019197 0.036269 0.002768 -0.000550 0.011593 0.002411 -0.009748 -0.013456 0.002737 0.010719 1.877271 1.640517 0.232693 0.008017 2.330272 0.461911 1.661025 -0.000007 8 H 3.260286 3.878212 0.144894 0.117890 1.002279 0.71993758E+01 0.69494259E+02 1.703273 1.605042 -1.215052 2.306387 0.994996 3.653231 10.460038 0.472871 1.341866 -0.693970 -0.036599 -0.017829 0.003305 0.040845 0.007626 -0.005592 0.004374 0.007841 -0.025376 -0.013514 0.000384 0.013130 1.745675 2.091083 0.379809 -0.092193 1.719025 0.067063 1.426918 -0.000014 9 H 2.163467 3.473001 3.122064 0.118368 1.000053 0.69386308E+01 0.66116125E+02 1.676886 1.556371 -1.082325 2.363016 0.997147 3.563020 10.013551 0.491008 1.309133 -0.700870 0.009455 0.019561 -0.034276 0.040582 0.012243 0.004142 0.000467 -0.001531 0.033514 -0.018105 0.005102 0.013003 1.738084 1.337620 0.197333 -0.179079 1.905803 -0.469272 1.970827 -0.000014 10 H 12.915932 12.610606 7.045939 0.127334 0.998767 0.70155617E+01 0.66310597E+02 1.625157 1.530269 -0.802785 2.511219 0.999630 3.218853 8.696178 0.517704 1.251712 -0.716502 0.011961 0.009126 0.039113 0.041906 0.004372 0.005509 -0.000570 -0.013899 0.037596 -0.015537 0.001868 0.013670 1.663862 1.375891 0.104737 0.084044 1.496830 0.248153 2.118864 -0.000014 11 H 8.391389 4.286660 7.564814 0.113798 1.123502 0.83164708E+01 0.82658126E+02 1.800457 1.698455 -1.056415 2.378996 0.996949 3.591060 10.203002 0.473761 1.300770 -0.704184 0.009963 0.006281 -0.034445 0.036403 -0.004705 -0.003588 -0.003213 0.012694 0.024224 -0.012789 0.002949 0.009839 1.835345 1.609798 -0.069557 -0.276940 1.537115 -0.086124 2.359120 -0.000008 12 H 2.388795 1.014750 0.793978 0.116427 0.982276 0.69371649E+01 0.65640805E+02 1.620215 1.530191 -0.943540 2.431961 0.998493 3.378860 9.250355 0.511415 1.265729 -0.711732 -0.033977 0.016167 0.011522 0.039352 -0.008448 -0.007660 0.000741 0.010196 -0.002405 -0.010748 -0.003017 0.013765 1.656824 1.866715 -0.335942 -0.250148 1.517594 0.091621 1.586162 -0.000011 13 H 8.442707 7.101437 8.592775 0.106712 1.081709 0.78941291E+01 0.78413865E+02 1.822484 1.701743 -1.460606 2.181282 0.992319 3.964655 11.727988 0.448232 1.375672 -0.685815 -0.002359 -0.030681 -0.019197 0.036269 0.002768 -0.000550 0.011593 0.002411 -0.009748 -0.013456 0.002737 0.010719 1.877272 1.640518 0.232693 0.008016 2.330273 0.461911 1.661026 -0.000007 14 H 10.833190 10.144464 9.645211 0.117891 1.002278 0.71993596E+01 0.69494058E+02 1.703270 1.605040 -1.215048 2.306389 0.994996 3.653226 10.460017 0.472872 1.341865 -0.693970 0.036599 0.017829 -0.003305 0.040845 0.007626 -0.005592 0.004374 0.007841 -0.025376 -0.013514 0.000384 0.013130 1.745672 2.091079 0.379808 -0.092193 1.719022 0.067063 1.426915 -0.000014 15 C 11.106273 9.438533 4.380093 0.639318 23.409107 0.23910844E+03 0.49093625E+04 7.621620 5.535338 -0.115261 2.026882 0.999420 21.955892 61.751261 0.620799 0.480535 -1.012478 -0.027507 -0.055807 0.003306 0.062305 -0.048570 -0.099666 0.003428 0.099042 0.166287 -0.108378 -0.036649 0.145026 9.092831 6.708064 2.488377 2.457514 12.786709 -0.013357 7.783719 -0.000027 16 C 11.755715 10.755391 4.664006 -0.021193 36.696953 0.42704266E+03 0.99060294E+04 9.521075 6.827380 0.067957 2.031583 0.999281 26.803713 74.339398 0.645074 0.409325 -1.078377 0.003730 0.047882 0.007268 0.048574 0.001667 0.002861 -0.003351 0.009382 0.002536 -0.007268 0.001373 0.005895 11.617509 6.935537 5.109855 0.702098 16.676398 0.998731 11.240593 -0.000032 17 C 12.095911 11.124977 5.957279 -0.113272 34.131083 0.43377245E+03 0.10213820E+05 9.225764 7.019935 0.030827 1.986322 0.999609 29.266958 84.787212 0.610583 0.426025 -1.055914 -0.007517 0.030690 -0.004099 0.031862 0.014128 0.001113 -0.017263 0.022591 0.065549 -0.033730 0.005409 0.028320 10.614590 6.254030 3.882324 0.502975 14.305440 0.997465 11.284300 -0.000036 18 C 1.406765 1.661807 3.609612 -0.089842 32.415757 0.40786673E+03 0.94454719E+04 8.894525 6.788448 0.155875 2.036393 0.999639 28.426321 81.342149 0.624233 0.423696 -1.058666 0.004725 0.016450 0.015765 0.023270 -0.002904 0.006789 0.005012 0.029162 0.064868 -0.026363 0.002153 0.024211 10.231756 6.326711 3.980872 -0.179333 14.167790 -0.165296 10.200767 -0.000027 19 C 7.966180 8.380043 1.763198 0.603558 23.356346 0.26075638E+03 0.54643167E+04 7.629921 5.778236 -0.163380 2.003037 0.999223 22.628058 64.034765 0.608721 0.480161 -1.013933 0.030945 -0.010219 0.031656 0.045432 0.086774 -0.016908 0.067153 -0.041265 -0.102226 -0.114069 -0.005118 0.119187 8.972730 10.108419 -3.459990 2.311691 7.060652 -2.357523 9.749118 -0.000027 20 C 7.096992 9.214353 0.870340 -0.006456 34.955078 0.42163237E+03 0.97658866E+04 9.291560 6.841176 0.092412 2.050815 0.999209 26.537556 73.953089 0.635286 0.416254 -1.072048 -0.021784 0.023322 -0.021563 0.038515 0.011363 -0.003742 0.003446 0.009639 0.008812 -0.015164 0.004082 0.011081 11.142693 11.757868 -5.024725 2.085049 9.604528 -3.549533 12.065683 -0.000025 21 C 5.944764 9.823038 1.331454 -0.098893 31.740885 0.42089392E+03 0.98562413E+04 8.809261 6.928800 0.012512 1.985119 0.999405 29.121481 84.695922 0.611495 0.427735 -1.052711 0.001043 -0.004995 -0.025000 0.025515 0.020131 0.000732 -0.002830 0.001391 0.028425 -0.025068 0.009323 0.015745 9.865139 10.495223 -4.259649 0.375049 8.867299 -2.163806 10.232896 -0.000022 22 C 10.934132 13.417488 9.318222 -0.095612 31.759677 0.42290563E+03 0.98874589E+04 8.782213 6.924701 0.128989 2.023307 0.999717 28.771536 82.850306 0.616134 0.425197 -1.057232 -0.012244 0.019255 0.008665 0.024408 0.005501 -0.009866 0.007139 0.012676 -0.085358 -0.032003 0.008401 0.023602 9.838359 8.983740 -3.329250 0.761188 8.449014 -3.071952 12.082324 -0.000026 23 C 3.204750 6.053861 1.655507 0.604692 22.650326 0.25007648E+03 0.51756017E+04 7.393061 5.606783 -0.038027 2.044837 0.999670 22.237058 62.128343 0.627816 0.471396 -1.020662 -0.043227 0.025327 0.010597 0.051209 0.002144 0.078304 -0.076052 -0.065382 0.099500 -0.112334 -0.009784 0.122118 8.605536 10.267734 -0.689228 -3.416702 7.836828 2.760531 7.712047 -0.000016 24 C 4.290890 5.490372 0.806705 -0.008635 35.577985 0.41159525E+03 0.94588044E+04 9.299882 6.685027 0.114265 2.051462 0.999301 26.426690 72.917595 0.654595 0.407162 -1.079961 0.027416 -0.010674 -0.031941 0.043425 0.001689 0.004343 -0.004461 -0.004614 -0.019056 -0.009864 0.002878 0.006987 11.169485 13.672078 -0.386474 -4.733967 10.300863 3.986403 9.535515 -0.000013 25 C 5.510158 6.139299 0.714678 -0.111427 34.460297 0.45051181E+03 0.10757969E+05 9.385359 7.222060 -0.200072 1.908982 0.999072 30.085216 89.093235 0.590792 0.434158 -1.046138 -0.007437 -0.014478 -0.025907 0.030596 -0.012933 0.009703 0.002653 -0.030806 0.008252 -0.025098 0.006311 0.018788 10.612769 13.534911 0.997194 -3.683505 10.007112 2.859826 8.296284 -0.000018 26 C 4.076931 4.320694 0.088111 -0.106522 33.643345 0.43942151E+03 0.10402197E+05 9.183236 7.096447 -0.080205 1.951269 0.999303 29.510981 86.313053 0.602047 0.429766 -1.051397 0.018384 0.010715 0.001395 0.021324 0.003042 0.002113 -0.016274 0.028249 -0.043562 -0.027667 0.005953 0.021714 10.362925 11.261635 -0.090167 -3.212193 10.879460 4.124177 8.947680 -0.000029 27 C 2.987203 4.584143 5.410012 0.639319 23.409118 0.23910860E+03 0.49093671E+04 7.621624 5.535341 -0.115263 2.026881 0.999420 21.955905 61.751322 0.620799 0.480535 -1.012478 0.027507 0.055807 -0.003306 0.062305 -0.048570 -0.099666 0.003429 0.099042 0.166287 -0.108378 -0.036649 0.145026 9.092835 6.708067 2.488378 2.457515 12.786714 -0.013356 7.783723 -0.000027 28 C 2.337761 3.267285 5.126099 -0.021193 36.697045 0.42704392E+03 0.99060658E+04 9.521090 6.827390 0.067956 2.031582 0.999281 26.803749 74.339515 0.645074 0.409325 -1.078377 -0.003730 -0.047882 -0.007268 0.048574 0.001667 0.002861 -0.003350 0.009381 0.002536 -0.007268 0.001373 0.005895 11.617530 6.935549 5.109867 0.702100 16.676433 0.998736 11.240607 -0.000031 29 C 1.997565 2.897699 3.832826 -0.113263 34.130881 0.43376922E+03 0.10213723E+05 9.225718 7.019900 0.030837 1.986327 0.999609 29.266860 84.786783 0.610585 0.426024 -1.055915 0.007517 -0.030690 0.004100 0.031862 0.014129 0.001113 -0.017263 0.022589 0.065550 -0.033730 0.005409 0.028321 10.614536 6.254000 3.882303 0.502971 14.305365 0.997450 11.284244 -0.000036 30 C 12.686711 12.360869 6.180493 -0.089834 32.415544 0.40786349E+03 0.94453761E+04 8.894477 6.788413 0.155887 2.036398 0.999639 28.426214 81.341691 0.624236 0.423695 -1.058667 -0.004725 -0.016451 -0.015765 0.023270 -0.002904 0.006789 0.005012 0.029161 0.064868 -0.026363 0.002152 0.024210 10.231698 6.326676 3.980845 -0.179328 14.167701 -0.165289 10.200717 -0.000028 31 C 6.127296 5.642633 8.026907 0.603557 23.356360 0.26075659E+03 0.54643224E+04 7.629925 5.778239 -0.163383 2.003036 0.999223 22.628072 64.034826 0.608721 0.480161 -1.013933 -0.030944 0.010219 -0.031656 0.045432 0.086774 -0.016908 0.067153 -0.041265 -0.102226 -0.114069 -0.005118 0.119187 8.972735 10.108425 -3.459991 2.311693 7.060656 -2.357524 9.749122 -0.000028 32 C 6.996484 4.808323 8.919765 -0.006458 34.955166 0.42163364E+03 0.97659235E+04 9.291577 6.841188 0.092410 2.050813 0.999209 26.537592 73.953218 0.635286 0.416255 -1.072048 0.021785 -0.023322 0.021563 0.038515 0.011363 -0.003742 0.003446 0.009639 0.008812 -0.015163 0.004082 0.011081 11.142714 11.757891 -5.024737 2.085057 9.604548 -3.549543 12.065704 -0.000025 33 C 8.148712 4.199638 8.458651 -0.098885 31.740694 0.42089070E+03 0.98561449E+04 8.809215 6.928765 0.012523 1.985124 0.999405 29.121380 84.695480 0.611498 0.427734 -1.052712 -0.001043 0.004995 0.025000 0.025516 0.020131 0.000732 -0.002830 0.001392 0.028426 -0.025068 0.009324 0.015744 9.865088 10.495163 -4.259620 0.375044 8.867248 -2.163794 10.232852 -0.000021 34 C 3.159344 0.605188 0.471883 -0.095605 31.759491 0.42290256E+03 0.98873678E+04 8.782173 6.924670 0.128999 2.023311 0.999717 28.771434 82.849888 0.616136 0.425196 -1.057233 0.012244 -0.019255 -0.008665 0.024408 0.005501 -0.009866 0.007139 0.012676 -0.085357 -0.032003 0.008401 0.023602 9.838312 8.983703 -3.329235 0.761181 8.448973 -3.071932 12.082261 -0.000026 35 C 10.888726 7.968815 8.134598 0.604692 22.650322 0.25007644E+03 0.51756005E+04 7.393059 5.606782 -0.038025 2.044837 0.999670 22.237054 62.128316 0.627816 0.471396 -1.020662 0.043227 -0.025327 -0.010597 0.051209 0.002144 0.078304 -0.076051 -0.065382 0.099500 -0.112334 -0.009784 0.122118 8.605533 10.267732 -0.689228 -3.416701 7.836824 2.760529 7.712043 -0.000016 36 C 9.802586 8.532304 8.983400 -0.008635 35.577955 0.41159485E+03 0.94587930E+04 9.299878 6.685024 0.114265 2.051462 0.999301 26.426676 72.917550 0.654595 0.407162 -1.079961 -0.027416 0.010675 0.031940 0.043425 0.001689 0.004343 -0.004461 -0.004614 -0.019056 -0.009864 0.002878 0.006987 11.169480 13.672073 -0.386473 -4.733964 10.300857 3.986400 9.535510 -0.000013 37 C 8.583318 7.883377 9.075427 -0.111428 34.460346 0.45051255E+03 0.10757993E+05 9.385373 7.222070 -0.200077 1.908980 0.999072 30.085240 89.093366 0.590791 0.434158 -1.046137 0.007438 0.014477 0.025908 0.030596 -0.012933 0.009703 0.002652 -0.030806 0.008254 -0.025099 0.006311 0.018788 10.612786 13.534935 0.997194 -3.683513 10.007125 2.859830 8.296297 -0.000018 38 C 10.016545 9.701982 9.701994 -0.106523 33.643355 0.43942172E+03 0.10402203E+05 9.183238 7.096450 -0.080204 1.951269 0.999303 29.510983 86.313059 0.602047 0.429766 -1.051397 -0.018383 -0.010715 -0.001395 0.021324 0.003042 0.002113 -0.016274 0.028249 -0.043561 -0.027667 0.005953 0.021714 10.362928 11.261636 -0.090167 -3.212193 10.879465 4.124179 8.947682 -0.000029 39 O 11.372603 8.420195 5.085372 -0.756602 52.400677 0.80876161E+03 0.21548694E+05 11.147657 8.862724 0.080555 2.010762 0.998482 32.016856 88.828191 0.631191 0.364204 -1.134009 -0.047368 0.079145 0.000754 0.092240 -0.056403 -0.077048 -0.018286 -0.018398 0.062365 -0.108639 0.022555 0.086084 12.903042 7.276918 -1.323539 1.860241 18.134866 -5.727417 13.297342 -0.000022 40 O 10.294537 9.371078 3.435348 -0.569972 33.088325 0.49016939E+03 0.11500795E+05 8.142124 6.808746 0.503598 2.212831 0.998243 27.310473 70.650439 0.736046 0.354666 -1.143795 0.012967 0.065966 -0.019102 0.069889 -0.024220 -0.001744 0.015572 0.150322 0.148492 -0.105193 0.048168 0.057025 9.067611 9.644241 1.796505 4.674924 7.577464 1.543795 9.981127 -0.000017 41 O 7.642947 8.212527 2.981283 -0.688910 33.995257 0.56857878E+03 0.13853321E+05 8.173574 7.276676 0.577137 2.184121 0.999455 29.893272 78.964775 0.719840 0.349226 -1.147509 -0.055507 0.087402 -0.047407 0.113875 0.063973 -0.012546 0.025133 -0.021490 0.126235 -0.090951 0.034477 0.056474 8.651308 7.915872 -0.479803 0.399212 5.982213 -1.417967 12.055840 -0.000004 42 O 8.995076 7.852064 1.282993 -0.604635 34.040188 0.52439666E+03 0.12512240E+05 8.293713 7.045026 0.552366 2.219312 0.997820 27.930578 72.844733 0.723260 0.354925 -1.143679 -0.013251 0.046349 -0.066364 0.082025 0.011652 -0.028776 0.059839 0.018453 -0.173692 -0.097431 0.043811 0.053620 9.262540 12.873521 -3.767180 0.821970 7.599752 -0.111796 7.314348 -0.000032 43 O 3.408112 7.122181 2.308898 -0.624144 37.171574 0.60475059E+03 0.14953459E+05 8.824490 7.628687 0.419855 2.165677 0.996839 28.792212 76.449504 0.686414 0.360873 -1.138907 0.052476 0.000820 -0.056652 0.077226 -0.004913 0.034105 0.005087 -0.138921 0.081539 -0.093001 0.036246 0.056755 9.649051 7.638540 -0.158682 -1.485652 11.861444 4.048059 9.447168 -0.000025 44 O 2.104546 5.457688 1.713170 -0.622086 32.325203 0.52553961E+03 0.12525021E+05 7.914329 7.011889 0.715722 2.268108 0.998552 27.981231 72.530648 0.732550 0.350829 -1.148954 0.043640 -0.033125 -0.082254 0.098830 0.028029 0.042064 -0.060445 0.013167 -0.016690 -0.090067 0.031212 0.058856 8.452246 11.290952 1.293396 -1.325183 7.447296 0.106005 6.618490 -0.000037 45 O 2.720873 5.602481 4.704733 -0.756602 52.400716 0.80876244E+03 0.21548723E+05 11.147664 8.862729 0.080553 2.010762 0.998482 32.016869 88.828252 0.631190 0.364204 -1.134009 0.047368 -0.079145 -0.000754 0.092240 -0.056403 -0.077048 -0.018286 -0.018399 0.062365 -0.108639 0.022555 0.086084 12.903049 7.276922 -1.323539 1.860242 18.134874 -5.727420 13.297351 -0.000022 46 O 3.798939 4.651598 6.354757 -0.569971 33.088346 0.49016978E+03 0.11500806E+05 8.142127 6.808749 0.503596 2.212831 0.998243 27.310483 70.650478 0.736046 0.354666 -1.143795 -0.012967 -0.065965 0.019102 0.069889 -0.024220 -0.001744 0.015572 0.150322 0.148492 -0.105193 0.048168 0.057025 9.067614 9.644245 1.796506 4.674926 7.577467 1.543796 9.981132 -0.000017 47 O 6.450529 5.810149 6.808822 -0.688909 33.995256 0.56857878E+03 0.13853321E+05 8.173573 7.276675 0.577138 2.184121 0.999455 29.893272 78.964777 0.719840 0.349226 -1.147509 0.055507 -0.087401 0.047407 0.113875 0.063972 -0.012546 0.025133 -0.021490 0.126237 -0.090951 0.034476 0.056474 8.651308 7.915872 -0.479802 0.399213 5.982213 -1.417967 12.055839 -0.000005 48 O 5.098400 6.170612 8.507112 -0.604635 34.040197 0.52439683E+03 0.12512245E+05 8.293714 7.045027 0.552366 2.219312 0.997820 27.930583 72.844751 0.723260 0.354925 -1.143679 0.013251 -0.046349 0.066364 0.082025 0.011652 -0.028776 0.059839 0.018454 -0.173692 -0.097431 0.043811 0.053620 9.262542 12.873523 -3.767180 0.821970 7.599752 -0.111796 7.314349 -0.000032 49 O 10.685364 6.900495 7.481207 -0.624144 37.171598 0.60475112E+03 0.14953475E+05 8.824495 7.628691 0.419852 2.165676 0.996839 28.792220 76.449541 0.686414 0.360873 -1.138907 -0.052476 -0.000820 0.056652 0.077226 -0.004913 0.034105 0.005087 -0.138921 0.081540 -0.093001 0.036246 0.056755 9.649056 7.638546 -0.158683 -1.485655 11.861449 4.048061 9.447173 -0.000025 50 O 11.988930 8.564988 8.076935 -0.622085 32.325154 0.52553862E+03 0.12524990E+05 7.914319 7.011880 0.715725 2.268109 0.998552 27.981214 72.530572 0.732551 0.350829 -1.148954 -0.043640 0.033125 0.082253 0.098830 0.028029 0.042063 -0.060445 0.013167 -0.016690 -0.090067 0.031212 0.058856 8.452235 11.290938 1.293395 -1.325181 7.447286 0.106005 6.618481 -0.000037 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001099 The total net atomic charge of the unit cell is 0.000000 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= 28932 The rms potential error without charges in kcal/mol is= 9.53380 The rms potential error with partial charges in kcal/mol is= 2.25087 The RRMSE value at monopole order= 0.23609 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.24406 The RRMSE value at monopole order with cloud penetration is= 0.23538 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62608 The RRMSE value at dipole order= 0.06567 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60869 The RRMSE value at dipole order with cloud penetration= 0.06385 ****************************************************** 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.