128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.853000 0.000000 0.000000 }, { -0.007423 13.290998 0.000000 }, { 0.000000 0.000000 14.337000 }] Gd 8.194372 10.437288 11.214401 2.015760 Gd 0.048291 1.757734 12.354050 2.138658 Gd 8.073993 9.499209 4.045901 2.015759 Gd 5.374498 4.887765 5.185550 2.138658 Gd 2.651205 2.853710 3.122599 2.015759 Gd 10.797286 11.533264 1.982950 2.138658 Gd 2.771584 3.791789 10.291099 2.015759 Gd 5.471079 8.403233 9.151450 2.138658 H 6.085717 1.154988 12.440215 0.131837 H 9.504045 11.528612 7.810798 0.132911 H 0.331169 7.500110 12.226594 0.139951 H 10.190071 5.490511 5.271715 0.131838 H 6.764320 8.407885 0.642298 0.132911 H 5.084197 12.436387 5.058094 0.139951 H 4.759860 12.136010 1.896785 0.131837 H 1.341532 1.762386 6.526202 0.132911 H 10.514408 5.790888 2.110406 0.139951 H 0.655506 7.800487 9.065285 0.131838 H 4.081257 4.883113 13.694702 0.132911 H 5.761380 0.854611 9.278906 0.139951 C 8.174702 13.204607 13.382156 0.688565 C 6.752931 13.253783 13.929829 -0.020456 C 6.368040 12.556006 0.749825 -0.040695 C 7.386471 11.803735 1.597142 0.677623 C 5.815737 0.691132 13.200076 -0.122923 C 9.873302 13.015874 9.875326 0.678903 C 10.420193 13.195303 8.497540 -0.037799 C 0.384740 0.968914 8.116176 -0.014975 C 0.936566 2.028206 9.036611 0.616497 C 10.045213 12.239680 7.549864 -0.104874 C 10.412519 9.445912 13.666028 0.708818 C 10.609756 8.017130 14.090404 -0.040767 C 10.386483 7.482832 1.036565 -0.041639 C 9.798894 8.273646 2.189260 0.581837 C 0.202210 7.155873 13.079645 -0.108902 C 8.093664 6.731890 6.213656 0.688565 C 9.515434 6.682714 6.761329 -0.020456 C 9.900326 7.380491 7.918325 -0.040695 C 8.881894 8.132762 8.765642 0.677623 C 10.460052 5.954367 6.031576 -0.122923 C 6.395064 6.920623 2.706826 0.678903 C 5.848173 6.741194 1.329040 -0.037799 C 5.038048 5.676585 0.947676 -0.014975 C 4.486222 4.617293 1.868111 0.616497 C 6.223153 7.696817 0.381364 -0.104874 C 5.855846 10.490585 6.497528 0.708818 C 5.658609 11.919367 6.921904 -0.040767 C 5.881882 12.453665 8.205065 -0.041639 C 6.469471 11.662851 9.357760 0.581837 C 5.213155 12.780624 5.911145 -0.108902 C 2.670875 0.086391 0.954844 0.688565 C 4.092646 0.037215 0.407171 -0.020456 C 4.477537 0.734992 13.587175 -0.040695 C 3.459106 1.487263 12.739858 0.677623 C 5.029840 12.599866 1.136924 -0.122923 C 0.972275 0.275124 4.461674 0.678903 C 0.425384 0.095695 5.839460 -0.037799 C 10.460837 12.322084 6.220824 -0.014975 C 9.909011 11.262792 5.300389 0.616497 C 0.800364 1.051318 6.787136 -0.104874 C 0.433058 3.845086 0.670972 0.708818 C 0.235821 5.273868 0.246596 -0.040767 C 0.459094 5.808166 13.300435 -0.041638 C 1.046683 5.017352 12.147740 0.581837 C 10.643367 6.135125 1.257355 -0.108900 C 2.751913 6.559108 8.123344 0.688565 C 1.330143 6.608284 7.575671 -0.020456 C 0.945251 5.910507 6.418675 -0.040695 C 1.963683 5.158236 5.571358 0.677623 C 0.385525 7.336631 8.305424 -0.122923 C 4.450513 6.370375 11.630174 0.678903 C 4.997404 6.549804 13.007960 -0.037799 C 5.807529 7.614413 13.389324 -0.014975 C 6.359355 8.673705 12.468889 0.616497 C 4.622424 5.594181 13.955636 -0.104874 C 4.989731 2.800413 7.839472 0.708818 C 5.186968 1.371631 7.415096 -0.040767 C 4.963695 0.837333 6.131935 -0.041638 C 4.376106 1.628147 4.979240 0.581837 C 5.632422 0.510374 8.425855 -0.108900 O 8.889157 0.958281 13.496852 -0.710172 O 8.530175 12.166580 12.788604 -0.680583 O 8.595357 12.050948 1.347678 -0.669113 O 6.970144 11.038174 2.513276 -0.629937 O 9.673956 0.731005 10.599344 -0.682787 O 9.662340 11.813039 10.189306 -0.641112 O 1.157330 3.169903 8.563490 -0.571931 O 1.276411 1.767703 10.240919 -0.779104 O 9.763434 9.581480 12.605090 -0.637412 O 0.104902 10.382928 14.282519 -0.665720 O 9.627726 7.719412 3.293209 -0.554499 O 9.408605 9.467178 1.991409 -0.755962 O 7.386631 5.687218 6.328352 -0.710172 O 7.738191 7.769917 5.620104 -0.680583 O 7.673008 7.885549 8.516178 -0.669113 O 9.298222 8.898323 9.681776 -0.629937 O 6.601833 5.914494 3.430844 -0.682788 O 6.606025 8.123458 3.020806 -0.641112 O 4.265458 3.475596 1.394990 -0.571931 O 4.146378 4.877796 3.072419 -0.779104 O 6.504931 10.355017 5.436590 -0.637412 O 5.310464 9.553569 7.114019 -0.665720 O 6.640639 12.217085 10.461709 -0.554499 O 6.859761 10.469319 9.159909 -0.755962 O 1.956420 12.332717 0.840148 -0.710172 O 2.315402 1.124418 1.548396 -0.680583 O 2.250220 1.240050 12.989322 -0.669113 O 3.875433 2.252824 11.823724 -0.629937 O 1.171621 12.559993 3.737656 -0.682788 O 1.183237 1.477959 4.147694 -0.641112 O 9.688247 10.121095 5.773510 -0.571931 O 9.569166 11.523295 4.096081 -0.779104 O 1.082143 3.709518 1.731910 -0.637412 O 10.740675 2.908070 0.054481 -0.665720 O 1.217851 5.571586 11.043791 -0.554499 O 1.436972 3.823820 12.345591 -0.755962 O 3.458946 7.603780 8.008648 -0.710172 O 3.107386 5.521081 8.716896 -0.680583 O 3.172569 5.405449 5.820822 -0.669113 O 1.547355 4.392675 4.655224 -0.629937 O 4.243744 7.376504 10.906156 -0.682788 O 4.239552 5.167540 11.316194 -0.641112 O 6.580119 9.815402 12.942010 -0.571931 O 6.699199 8.413202 11.264581 -0.779104 O 4.340646 2.935981 8.900410 -0.637412 O 5.535113 3.737429 7.222981 -0.665720 O 4.204938 1.073913 3.875291 -0.554499 O 3.985816 2.821679 5.177091 -0.755962 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 8.194372 10.437288 11.214401 2.015760 186.521626 0.44854054E+04 0.16824881E+06 22.516447 19.054789 1.310820 2.138072 0.998087 80.666355 200.366508 0.537920 0.303555 -1.293716 0.076797 0.011740 0.011783 0.078578 -0.023290 -0.013207 -0.038234 0.035014 -0.013088 -0.057440 0.023726 0.033714 25.921021 21.753282 2.128275 2.054948 26.510981 -4.661889 29.498802 -0.000001 2 Gd 0.048291 1.757734 12.354050 2.138658 125.297730 0.27645981E+04 0.92048551E+05 16.707543 14.330817 2.096007 2.406247 0.999590 75.213378 177.044908 0.660359 0.278574 -1.319429 -0.001550 -0.012431 0.012584 0.017757 -0.189775 0.069770 -0.112973 -0.207103 -0.119879 -0.196256 -0.093388 0.289645 18.939073 19.984359 6.844671 0.628998 17.525402 3.865308 19.307458 0.000005 3 Gd 8.073993 9.499209 4.045901 2.015759 186.521636 0.44854058E+04 0.16824883E+06 22.516449 19.054791 1.310819 2.138072 0.998087 80.666358 200.366521 0.537920 0.303555 -1.293716 -0.076797 -0.011740 0.011783 0.078578 -0.023290 0.013207 0.038234 0.035014 -0.013088 -0.057440 0.023726 0.033714 25.921023 21.753282 2.128271 -2.054948 26.510985 4.661881 29.498804 -0.000001 4 Gd 5.374498 4.887765 5.185550 2.138658 125.297759 0.27645982E+04 0.92048556E+05 16.707546 14.330818 2.096007 2.406247 0.999590 75.213378 177.044910 0.660359 0.278574 -1.319429 0.001550 0.012431 0.012584 0.017757 -0.189775 -0.069770 0.112973 -0.207103 -0.119879 -0.196256 -0.093388 0.289644 18.939079 19.984369 6.844676 -0.628996 17.525405 -3.865307 19.307463 0.000005 5 Gd 2.651205 2.853710 3.122599 2.015759 186.521645 0.44854059E+04 0.16824883E+06 22.516453 19.054793 1.310818 2.138072 0.998087 80.666364 200.366551 0.537920 0.303555 -1.293716 -0.076797 -0.011740 -0.011783 0.078578 -0.023290 -0.013207 -0.038234 0.035014 -0.013088 -0.057440 0.023726 0.033714 25.921029 21.753288 2.128276 2.054949 26.510987 -4.661891 29.498811 -0.000001 6 Gd 10.797286 11.533264 1.982950 2.138658 125.297781 0.27645995E+04 0.92048608E+05 16.707548 14.330821 2.096005 2.406246 0.999590 75.213386 177.044944 0.660359 0.278574 -1.319429 0.001550 0.012431 -0.012584 0.017757 -0.189775 0.069770 -0.112973 -0.207103 -0.119879 -0.196256 -0.093388 0.289645 18.939079 19.984365 6.844674 0.628999 17.525409 3.865310 19.307465 0.000005 7 Gd 2.771584 3.791789 10.291099 2.015759 186.521644 0.44854058E+04 0.16824883E+06 22.516452 19.054793 1.310819 2.138072 0.998087 80.666362 200.366542 0.537920 0.303555 -1.293716 0.076797 0.011740 -0.011783 0.078578 -0.023290 0.013207 0.038234 0.035014 -0.013088 -0.057440 0.023726 0.033714 25.921027 21.753285 2.128271 -2.054948 26.510989 4.661882 29.498809 -0.000001 8 Gd 5.471079 8.403233 9.151450 2.138658 125.297738 0.27645977E+04 0.92048533E+05 16.707544 14.330816 2.096007 2.406247 0.999590 75.213376 177.044898 0.660359 0.278574 -1.319429 -0.001550 -0.012431 -0.012584 0.017757 -0.189775 -0.069770 0.112973 -0.207103 -0.119879 -0.196256 -0.093388 0.289645 18.939076 19.984366 6.844674 -0.628996 17.525402 -3.865307 19.307460 0.000005 9 H 6.085717 1.154988 12.440215 0.131837 1.063178 0.79172099E+01 0.77570779E+02 1.732527 1.657550 -1.034965 2.405797 0.997477 3.386313 9.489683 0.480383 1.301345 -0.705533 0.013538 0.019991 -0.032533 0.040513 0.003308 -0.009160 -0.009625 0.007952 0.012244 -0.012200 -0.004105 0.016305 1.750406 1.636245 -0.002044 -0.177301 1.591649 -0.311119 2.023325 0.000002 10 H 9.504045 11.528612 7.810798 0.132911 0.905110 0.65267032E+01 0.61976554E+02 1.645152 1.570958 -1.292216 2.284456 0.994477 3.632261 10.592601 0.454889 1.417969 -0.678925 -0.020620 -0.035984 0.011475 0.043031 0.010354 -0.002499 -0.001466 0.001228 -0.025231 -0.008903 -0.006016 0.014920 1.672940 1.621945 0.394311 -0.170788 1.818750 -0.114949 1.578126 0.000001 11 H 0.331169 7.500110 12.226594 0.139951 0.944946 0.68636680E+01 0.64963656E+02 1.601757 1.541692 -1.093064 2.383145 0.997478 3.312368 9.157247 0.498335 1.298584 -0.705108 0.005179 0.016304 -0.040014 0.043517 0.006725 -0.002820 -0.008757 -0.009818 0.021247 -0.012016 -0.003119 0.015135 1.612175 1.322606 -0.084632 -0.114494 1.531769 -0.177684 1.982150 0.000001 12 H 10.190071 5.490511 5.271715 0.131838 1.063178 0.79172125E+01 0.77570808E+02 1.732527 1.657550 -1.034965 2.405797 0.997477 3.386313 9.489682 0.480383 1.301345 -0.705533 -0.013538 -0.019991 -0.032533 0.040513 0.003308 0.009160 0.009625 0.007952 0.012244 -0.012200 -0.004105 0.016305 1.750406 1.636245 -0.002044 0.177301 1.591649 0.311119 2.023324 0.000002 13 H 6.764320 8.407885 0.642298 0.132911 0.905109 0.65266998E+01 0.61976512E+02 1.645151 1.570958 -1.292215 2.284456 0.994477 3.632261 10.592600 0.454890 1.417969 -0.678925 0.020620 0.035984 0.011475 0.043031 0.010354 0.002499 0.001466 0.001228 -0.025231 -0.008903 -0.006016 0.014920 1.672940 1.621944 0.394311 0.170788 1.818750 0.114949 1.578125 0.000001 14 H 5.084197 12.436387 5.058094 0.139951 0.944946 0.68636673E+01 0.64963648E+02 1.601757 1.541692 -1.093064 2.383145 0.997478 3.312368 9.157247 0.498335 1.298584 -0.705108 -0.005179 -0.016304 -0.040014 0.043517 0.006725 0.002820 0.008757 -0.009818 0.021247 -0.012016 -0.003119 0.015135 1.612175 1.322606 -0.084632 0.114494 1.531769 0.177684 1.982150 0.000001 15 H 4.759860 12.136010 1.896785 0.131837 1.063178 0.79172117E+01 0.77570797E+02 1.732527 1.657550 -1.034965 2.405797 0.997477 3.386313 9.489681 0.480383 1.301345 -0.705533 -0.013538 -0.019991 0.032533 0.040513 0.003308 -0.009160 -0.009625 0.007951 0.012244 -0.012200 -0.004105 0.016305 1.750406 1.636245 -0.002044 -0.177301 1.591649 -0.311119 2.023325 0.000002 16 H 1.341532 1.762386 6.526202 0.132911 0.905109 0.65267016E+01 0.61976538E+02 1.645152 1.570958 -1.292216 2.284456 0.994477 3.632261 10.592603 0.454889 1.417969 -0.678924 0.020620 0.035984 -0.011475 0.043031 0.010354 -0.002499 -0.001466 0.001228 -0.025231 -0.008903 -0.006016 0.014920 1.672941 1.621946 0.394311 -0.170788 1.818751 -0.114949 1.578126 0.000001 17 H 10.514408 5.790888 2.110406 0.139951 0.944946 0.68636744E+01 0.64963731E+02 1.601758 1.541692 -1.093065 2.383145 0.997478 3.312369 9.157250 0.498335 1.298584 -0.705108 -0.005179 -0.016304 0.040014 0.043517 0.006725 -0.002820 -0.008757 -0.009818 0.021247 -0.012016 -0.003119 0.015135 1.612176 1.322606 -0.084632 -0.114495 1.531769 -0.177684 1.982151 0.000001 18 H 0.655506 7.800487 9.065285 0.131838 1.063178 0.79172127E+01 0.77570809E+02 1.732526 1.657550 -1.034965 2.405797 0.997477 3.386313 9.489681 0.480383 1.301344 -0.705533 0.013538 0.019991 0.032533 0.040513 0.003308 0.009160 0.009625 0.007952 0.012244 -0.012200 -0.004105 0.016305 1.750406 1.636245 -0.002044 0.177301 1.591649 0.311119 2.023324 0.000002 19 H 4.081257 4.883113 13.694702 0.132911 0.905109 0.65266985E+01 0.61976502E+02 1.645152 1.570958 -1.292216 2.284456 0.994477 3.632261 10.592603 0.454889 1.417969 -0.678924 -0.020620 -0.035984 -0.011475 0.043031 0.010354 0.002499 0.001466 0.001228 -0.025231 -0.008903 -0.006016 0.014920 1.672940 1.621945 0.394311 0.170788 1.818751 0.114949 1.578126 0.000001 20 H 5.761380 0.854611 9.278906 0.139951 0.944946 0.68636725E+01 0.64963709E+02 1.601758 1.541692 -1.093065 2.383145 0.997478 3.312369 9.157250 0.498335 1.298584 -0.705108 0.005179 0.016304 0.040014 0.043517 0.006725 0.002820 0.008757 -0.009818 0.021247 -0.012016 -0.003119 0.015135 1.612176 1.322606 -0.084632 0.114494 1.531769 0.177684 1.982151 0.000001 21 C 8.174702 13.204607 13.382156 0.688565 22.910940 0.24162765E+03 0.50198256E+04 7.725438 5.719005 -0.583392 1.874780 0.997775 22.616158 65.924986 0.580816 0.507605 -0.989604 0.060711 0.007809 -0.017122 0.063561 -0.036949 0.067865 -0.057032 -0.040392 0.225771 -0.089277 -0.044250 0.133528 9.047789 11.280767 1.119127 -2.239901 9.372122 1.624088 6.490477 0.000001 22 C 6.752931 13.253783 13.929829 -0.020456 39.371885 0.46373872E+03 0.11022150E+05 10.121939 7.226036 -0.105424 1.976616 0.998549 27.532177 78.238272 0.610316 0.422239 -1.066066 -0.038949 0.001340 0.008080 0.039801 0.020894 0.015104 0.029557 -0.059347 -0.032007 -0.034161 -0.023279 0.057441 12.380045 17.750818 -3.061051 -1.857149 8.289648 -3.048401 11.099670 0.000001 23 C 6.368040 12.556006 0.749825 -0.040695 39.373061 0.45511060E+03 0.10734708E+05 10.013315 7.075954 0.148708 2.054168 0.999239 27.406470 76.840294 0.629431 0.412557 -1.075432 -0.040001 0.014647 -0.028384 0.051189 0.012647 -0.007577 0.011103 -0.014599 -0.014248 -0.021485 0.002702 0.018783 12.364684 16.653955 -4.303352 0.850034 8.979572 -4.106981 11.460525 0.000001 24 C 7.386471 11.803735 1.597142 0.677623 22.045129 0.23683630E+03 0.48543899E+04 7.381983 5.556722 -0.155324 2.026733 0.999110 21.568820 60.744339 0.611223 0.488900 -1.007439 0.057434 -0.037385 0.029212 0.074496 0.006773 -0.028555 0.090568 -0.086055 0.047421 -0.085422 -0.032322 0.117744 8.584749 10.217657 -1.530426 1.181396 7.268001 -3.470747 8.268590 0.000001 25 C 5.815737 0.691132 13.200076 -0.122923 36.059195 0.45003133E+03 0.10722818E+05 9.646929 7.198796 -0.078316 1.950037 0.999031 29.891572 87.863956 0.595294 0.431825 -1.049580 -0.005892 -0.010662 0.016049 0.020148 0.018563 -0.011263 0.009995 -0.055032 0.031959 -0.042110 0.011911 0.030199 11.390286 17.069836 -4.348463 -0.039208 8.036143 -2.317752 9.064880 0.000001 26 C 9.873302 13.015874 9.875326 0.678903 21.645084 0.23652480E+03 0.48469622E+04 7.271172 5.551405 -0.256612 1.990495 0.998841 21.620955 60.907272 0.611720 0.488608 -1.007475 -0.037119 -0.009733 0.066664 0.076920 -0.031451 0.051133 -0.004354 0.138865 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6.098826 8.413225 -2.833115 14.803680 0.000000 114 O 10.740675 2.908070 0.054481 -0.665720 41.579852 0.60947083E+03 0.15129108E+05 9.525908 7.656514 0.301000 2.113932 0.997233 29.469435 78.903882 0.684077 0.360695 -1.136818 -0.010392 0.016490 0.129021 0.130485 0.043759 -0.059728 0.038273 0.121245 -0.068129 -0.105183 0.000520 0.104663 10.833643 8.289412 3.718677 2.319348 14.011572 4.871232 10.199943 0.000002 115 O 1.217851 5.571586 11.043791 -0.554499 32.857354 0.52124958E+03 0.12427862E+05 8.107815 7.080653 0.445084 2.201766 0.996059 27.320931 71.404649 0.712235 0.360688 -1.138219 -0.029846 0.060921 0.014425 0.069356 0.056762 0.024123 -0.048168 0.092788 0.055733 -0.105903 0.041830 0.064073 8.652290 6.102047 -0.496950 -1.597277 6.951526 -1.679499 12.903298 0.000001 116 O 1.436972 3.823820 12.345591 -0.755962 50.046120 0.85440602E+03 0.23112599E+05 10.862327 9.155251 -0.034484 1.970454 0.997851 32.325045 90.790130 0.615480 0.367881 -1.129544 0.058183 0.072785 0.092798 0.131508 -0.028870 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11.292490 8.370251 1.682394 -2.582996 7.918820 -0.455996 17.588400 0.000001 125 O 4.340646 2.935981 8.900410 -0.637412 42.328775 0.58038484E+03 0.14206489E+05 9.622928 7.448505 0.319983 2.148896 0.995585 28.226779 74.609415 0.698043 0.358471 -1.140626 0.083921 0.006905 -0.043375 0.094719 -0.011238 0.033987 -0.017937 0.121546 0.079877 -0.077432 0.002228 0.075204 11.128549 10.168743 -2.537482 -6.098825 8.413224 2.833113 14.803680 0.000000 126 O 5.535113 3.737429 7.222981 -0.665720 41.579843 0.60947045E+03 0.15129096E+05 9.525907 7.656511 0.301000 2.113933 0.997233 29.469432 78.903871 0.684077 0.360695 -1.136818 0.010392 -0.016490 0.129021 0.130485 0.043760 0.059728 -0.038273 0.121245 -0.068129 -0.105183 0.000520 0.104663 10.833642 8.289407 3.718674 -2.319348 14.011574 -4.871234 10.199944 0.000002 127 O 4.204938 1.073913 3.875291 -0.554499 32.857348 0.52124951E+03 0.12427859E+05 8.107813 7.080652 0.445085 2.201766 0.996059 27.320930 71.404644 0.712235 0.360688 -1.138219 0.029846 -0.060921 0.014425 0.069356 0.056762 -0.024123 0.048168 0.092788 0.055733 -0.105903 0.041830 0.064073 8.652289 6.102046 -0.496951 1.597277 6.951524 1.679498 12.903296 0.000001 128 O 3.985816 2.821679 5.177091 -0.755962 50.046122 0.85440624E+03 0.23112606E+05 10.862328 9.155252 -0.034484 1.970454 0.997851 32.325045 90.790130 0.615480 0.367881 -1.129544 -0.058183 -0.072785 0.092798 0.131508 -0.028870 -0.073590 0.017412 0.007313 -0.142001 -0.092522 0.003534 0.088989 12.178993 8.741575 -2.712920 1.284056 18.179599 -0.566482 9.615804 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000150 The total net atomic charge of the unit cell is -0.000006 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= 50140 The rms potential error without charges in kcal/mol is= 8.06311 The rms potential error with partial charges in kcal/mol is= 1.72473 The RRMSE value at monopole order= 0.21390 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.72581 The RRMSE value at monopole order with cloud penetration is= 0.21404 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.80328 The RRMSE value at dipole order= 0.09962 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.81311 The RRMSE value at dipole order with cloud penetration= 0.10084 ****************************************************** 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.