166 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.865000 0.000000 0.000000 }, { 0.000000 14.983000 0.000000 }, { 0.000000 -7.491500 12.975659 }] Sm 11.148750 -0.000000 8.650353 1.973234 Sm 11.148750 7.491500 4.325306 1.973234 Sm 3.716250 7.491500 4.325306 1.973232 Sm 3.716250 -0.000000 8.650353 1.973232 Cu 0.000000 3.745750 6.487830 0.978532 Cu 0.000000 -3.745750 6.487830 0.978542 Cu 0.000000 7.491500 0.000000 0.978544 Cu 7.432500 -3.745750 6.487830 0.978541 Cu 7.432500 3.745750 6.487830 0.978538 Cu 7.432500 7.491500 0.000000 0.978542 H 12.473222 3.556215 10.257258 0.116693 H 11.337536 4.002708 9.265918 0.108269 H 12.473222 -0.386561 4.767257 0.116694 H 11.337536 -1.468334 4.876253 0.108273 H 12.473222 -3.169654 10.926802 0.116688 H 11.337536 -2.534374 11.809147 0.108270 H 12.473222 3.935285 2.718401 0.116692 H 11.337536 3.488792 3.709741 0.108269 H 12.473222 7.878061 8.208402 0.116694 H 11.337536 8.959834 8.099406 0.108273 H 12.473222 10.661154 2.048857 0.116688 H 11.337536 10.025874 1.166512 0.108270 H 9.824279 11.047715 2.718401 0.116693 H 10.959965 11.494208 3.709741 0.108268 H 9.824279 7.104939 8.208402 0.116693 H 10.959965 6.023166 8.099406 0.108273 H 9.824279 4.321846 2.048857 0.116688 H 10.959965 4.957126 1.166512 0.108270 H 9.824279 -3.556215 10.257258 0.116693 H 10.959965 -4.002708 9.265918 0.108268 H 9.824279 0.386561 4.767257 0.116693 H 10.959965 1.468334 4.876253 0.108273 H 9.824279 3.169654 10.926802 0.116688 H 10.959965 2.534374 11.809147 0.108270 H 2.391779 3.935285 2.718401 0.116693 H 3.527465 3.488792 3.709741 0.108269 H 2.391779 7.878061 8.208402 0.116694 H 3.527465 8.959834 8.099406 0.108273 H 2.391779 10.661154 2.048857 0.116689 H 3.527465 10.025874 1.166512 0.108270 H 2.391779 3.556215 10.257258 0.116693 H 3.527465 4.002708 9.265918 0.108269 H 2.391779 -0.386561 4.767257 0.116694 H 3.527465 -1.468334 4.876253 0.108273 H 2.391779 -3.169654 10.926802 0.116688 H 3.527465 -2.534374 11.809147 0.108270 H 5.040722 -3.556215 10.257258 0.116693 H 3.905036 -4.002708 9.265918 0.108268 H 5.040722 0.386561 4.767257 0.116694 H 3.905036 1.468334 4.876253 0.108273 H 5.040722 3.169654 10.926802 0.116688 H 3.905036 2.534374 11.809147 0.108270 H 5.040722 11.047715 2.718401 0.116693 H 3.905036 11.494208 3.709741 0.108268 H 5.040722 7.104939 8.208402 0.116694 H 3.905036 6.023166 8.099406 0.108273 H 5.040722 4.321846 2.048857 0.116688 H 3.905036 4.957126 1.166512 0.108270 C 12.783900 2.880482 8.349837 0.668301 C 11.917271 3.265545 9.517646 -0.151062 C 12.783900 -1.700571 6.306170 0.668293 C 11.917271 -0.881750 5.388791 -0.151066 C 12.783900 -1.179911 11.295311 0.668303 C 11.917271 -2.383795 11.044881 -0.151057 C 12.783900 4.611018 4.625822 0.668301 C 11.917271 4.225955 3.458013 -0.151063 C 12.783900 9.192071 6.669489 0.668293 C 11.917271 8.373250 7.586868 -0.151066 C 12.783900 8.671411 1.680348 0.668303 C 11.917271 9.875295 1.930778 -0.151057 C 9.513600 10.371982 4.625822 0.668303 C 10.380230 10.757045 3.458013 -0.151062 C 9.513600 5.790929 6.669489 0.668294 C 10.380230 6.609750 7.586868 -0.151066 C 9.513600 6.311589 1.680348 0.668300 C 10.380230 5.107705 1.930778 -0.151058 C 9.513600 -2.880482 8.349837 0.668303 C 10.380230 -3.265545 9.517646 -0.151062 C 9.513600 1.700570 6.306170 0.668293 C 10.380230 0.881750 5.388791 -0.151066 C 9.513600 1.179911 11.295311 0.668300 C 10.380230 2.383795 11.044881 -0.151058 C 2.081100 4.611018 4.625822 0.668301 C 2.947730 4.225955 3.458013 -0.151063 C 2.081100 9.192071 6.669489 0.668293 C 2.947730 8.373250 7.586868 -0.151067 C 2.081100 8.671411 1.680348 0.668303 C 2.947730 9.875295 1.930778 -0.151057 C 2.081100 2.880482 8.349837 0.668301 C 2.947730 3.265545 9.517646 -0.151063 C 2.081100 -1.700571 6.306170 0.668293 C 2.947730 -0.881750 5.388791 -0.151067 C 2.081100 -1.179911 11.295311 0.668303 C 2.947730 -2.383795 11.044881 -0.151057 C 5.351400 -2.880482 8.349837 0.668303 C 4.484771 -3.265545 9.517646 -0.151062 C 5.351400 1.700570 6.306170 0.668293 C 4.484771 0.881750 5.388791 -0.151066 C 5.351400 1.179911 11.295311 0.668300 C 4.484771 2.383795 11.044881 -0.151058 C 5.351400 10.371982 4.625822 0.668303 C 4.484771 10.757045 3.458013 -0.151062 C 5.351400 5.790929 6.669489 0.668293 C 4.484771 6.609750 7.586868 -0.151066 C 5.351400 6.311589 1.680348 0.668300 C 4.484771 5.107705 1.930778 -0.151058 O 13.491474 3.792197 7.881415 -0.564411 O 12.743765 1.693079 7.956674 -0.638310 O 13.491474 -2.562093 5.750812 -0.564407 O 12.743765 -1.447358 7.531072 -0.638298 O 13.491474 -1.230104 12.319091 -0.564415 O 12.743765 -0.245721 10.463571 -0.638333 O 13.491474 3.699303 5.094244 -0.564411 O 12.743765 5.798421 5.018985 -0.638311 O 13.491474 10.053593 7.224847 -0.564407 O 12.743765 8.938858 5.444587 -0.638298 O 13.491474 8.721604 0.656568 -0.564415 O 12.743765 7.737221 2.512088 -0.638333 O 8.806026 11.283697 5.094244 -0.564413 O 9.553736 9.184579 5.018985 -0.638312 O 8.806026 4.929407 7.224847 -0.564407 O 9.553736 6.044142 5.444587 -0.638297 O 8.806026 6.261396 0.656568 -0.564413 O 9.553736 7.245779 2.512088 -0.638332 O 8.806026 -3.792197 7.881415 -0.564413 O 9.553736 -1.693079 7.956674 -0.638311 O 8.806026 2.562093 5.750812 -0.564407 O 9.553736 1.447358 7.531072 -0.638297 O 8.806026 1.230104 12.319091 -0.564413 O 9.553736 0.245721 10.463571 -0.638332 O 1.373526 3.699303 5.094244 -0.564411 O 2.121236 5.798421 5.018985 -0.638310 O 1.373526 10.053593 7.224847 -0.564406 O 2.121236 8.938858 5.444587 -0.638297 O 1.373526 8.721604 0.656568 -0.564415 O 2.121236 7.737221 2.512088 -0.638333 O 1.373526 3.792197 7.881415 -0.564411 O 2.121236 1.693079 7.956674 -0.638310 O 1.373526 -2.562093 5.750812 -0.564406 O 2.121236 -1.447358 7.531072 -0.638297 O 1.373526 -1.230104 12.319091 -0.564415 O 2.121236 -0.245721 10.463571 -0.638333 O 6.058974 -3.792197 7.881415 -0.564413 O 5.311265 -1.693079 7.956674 -0.638311 O 6.058974 2.562093 5.750812 -0.564406 O 5.311265 1.447358 7.531072 -0.638297 O 6.058974 1.230104 12.319091 -0.564413 O 5.311265 0.245721 10.463571 -0.638332 O 6.058974 11.283697 5.094244 -0.564413 O 5.311265 9.184579 5.018985 -0.638311 O 6.058974 4.929407 7.224847 -0.564406 O 5.311265 6.044142 5.444587 -0.638297 O 6.058974 6.261396 0.656568 -0.564413 O 5.311265 7.245779 2.512088 -0.638332 O 11.148750 2.177404 9.907564 -0.225978 O 11.148750 -0.000000 6.136189 -0.225936 O 11.148750 -2.177404 9.907564 -0.225978 O 11.148750 5.314096 3.068095 -0.225978 O 11.148750 7.491500 6.839470 -0.225936 O 11.148750 9.668904 3.068095 -0.225978 O 3.716250 5.314096 3.068095 -0.225978 O 3.716250 7.491500 6.839470 -0.225936 O 3.716250 9.668904 3.068095 -0.225978 O 3.716250 2.177404 9.907564 -0.225978 O 3.716250 -0.000000 6.136189 -0.225936 O 3.716250 -2.177404 9.907564 -0.225978 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 Sm 11.148750 -0.000000 8.650353 1.973234 176.091415 0.46584860E+04 0.17464581E+06 19.886629 17.970219 2.808870 2.530227 0.999666 83.240639 200.054379 0.628492 0.259952 -1.358385 0.000000 0.000001 0.000209 0.000209 -0.000005 0.000001 0.000000 0.298879 -0.298666 -0.099662 -0.099555 0.199217 21.678915 17.576549 0.000194 0.000135 23.730272 -0.000074 23.729923 -0.000908 2 Sm 11.148750 7.491500 4.325306 1.973234 176.091407 0.46584855E+04 0.17464579E+06 19.886628 17.970217 2.808870 2.530227 0.999666 83.240637 200.054368 0.628492 0.259952 -1.358385 0.000000 -0.000001 -0.000209 0.000209 0.000005 -0.000001 0.000000 0.298879 -0.298666 -0.099662 -0.099555 0.199217 21.678913 17.576547 -0.000193 -0.000135 23.730271 -0.000073 23.729921 -0.000908 3 Sm 3.716250 7.491500 4.325306 1.973232 176.091626 0.46584928E+04 0.17464614E+06 19.886657 17.970243 2.808869 2.530227 0.999666 83.240671 200.054544 0.628491 0.259952 -1.358384 -0.000000 -0.000001 -0.000209 0.000209 -0.000005 0.000001 0.000000 0.298879 -0.298666 -0.099662 -0.099555 0.199217 21.678945 17.576572 0.000193 0.000134 23.730307 -0.000073 23.729957 -0.000908 4 Sm 3.716250 -0.000000 8.650353 1.973232 176.091623 0.46584929E+04 0.17464615E+06 19.886656 17.970243 2.808869 2.530227 0.999666 83.240672 200.054547 0.628491 0.259952 -1.358384 -0.000000 0.000001 0.000209 0.000209 0.000005 -0.000001 0.000000 0.298879 -0.298666 -0.099662 -0.099555 0.199217 21.678945 17.576572 -0.000194 -0.000135 23.730306 -0.000073 23.729956 -0.000908 5 Cu 0.000000 3.745750 6.487830 0.978532 52.360967 0.72658727E+03 0.18111007E+05 12.119439 9.271923 1.102897 2.311999 0.996743 37.618383 88.623497 0.553819 0.443694 -1.123297 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.042932 0.157205 0.216192 -0.124033 0.042570 0.081463 15.422646 22.556063 0.000000 -0.000000 8.458508 -4.427501 15.253367 0.745458 6 Cu 0.000000 -3.745750 6.487830 0.978542 52.355193 0.72650808E+03 0.18108482E+05 12.118389 9.271285 1.103073 2.312061 0.996744 37.617574 88.619324 0.553852 0.443681 -1.123309 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.102307 0.054369 -0.092265 -0.124026 0.042562 0.081464 15.421114 22.553609 -0.000000 -0.000000 17.387288 -0.728493 6.322446 0.745459 7 Cu 0.000000 7.491500 0.000000 0.978544 52.360008 0.72657442E+03 0.18110603E+05 12.119277 9.271831 1.102981 2.312032 0.996743 37.618188 88.622786 0.553823 0.443693 -1.123298 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.059365 -0.020013 -0.315460 -0.124038 0.042570 0.081468 15.422371 22.555581 0.000000 0.000000 9.720244 5.155936 13.991289 0.745464 8 Cu 7.432500 -3.745750 6.487830 0.978541 52.360349 0.72657883E+03 0.18110749E+05 12.119367 9.271892 1.102935 2.312018 0.996743 37.618082 88.622767 0.553818 0.443696 -1.123295 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.042954 0.157182 0.216174 -0.124029 0.042562 0.081467 15.422506 22.555828 -0.000000 -0.000000 8.458450 4.427438 15.253239 0.745464 9 Cu 7.432500 3.745750 6.487830 0.978538 52.359527 0.72656668E+03 0.18110351E+05 12.119182 9.271760 1.102960 2.312022 0.996743 37.618124 88.622308 0.553828 0.443690 -1.123300 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.102307 0.054362 -0.092331 -0.124032 0.042570 0.081462 15.422280 22.555470 -0.000000 -0.000000 17.388589 0.728517 6.322780 0.745462 10 Cu 7.432500 7.491500 0.000000 0.978542 52.355926 0.72651844E+03 0.18108817E+05 12.118538 9.271379 1.103018 2.312043 0.996744 37.617664 88.619930 0.553846 0.443684 -1.123306 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.059361 -0.020012 -0.315428 -0.124026 0.042565 0.081461 15.421317 22.553912 0.000000 -0.000000 9.719689 -5.155554 13.990351 0.745459 11 H 12.473222 3.556215 10.257258 0.116693 1.251869 0.10065339E+02 0.10306646E+03 1.847410 1.799953 -0.764978 2.517525 0.999526 3.325233 9.044527 0.495555 1.207049 -0.730441 0.020767 0.001161 0.024711 0.032300 0.004948 0.004919 -0.006819 0.001540 -0.001675 -0.011289 0.004993 0.006296 1.847928 1.883533 0.175460 0.341316 1.555269 0.083570 2.104983 -0.000219 12 H 11.337536 4.002708 9.265918 0.108269 1.140513 0.86945744E+01 0.87005936E+02 1.799367 1.714090 -0.943057 2.420496 0.997402 3.602865 10.127714 0.483009 1.267215 -0.711864 -0.023330 0.014994 -0.011755 0.030121 0.002373 0.002546 -0.006539 0.009300 -0.017342 -0.011248 0.003042 0.008206 1.846935 1.737315 -0.417236 0.162564 2.144416 -0.427680 1.659072 -0.000153 13 H 12.473222 -0.386561 4.767257 0.116694 1.251811 0.10064705E+02 0.10305801E+03 1.847326 1.799874 -0.764966 2.517532 0.999526 3.325156 9.044137 0.495577 1.207020 -0.730448 0.020769 0.020818 -0.013364 0.032301 0.001787 -0.006747 0.003437 -0.004313 -0.019239 -0.011290 0.004997 0.006293 1.847844 1.883448 0.207848 -0.322591 1.895091 -0.279799 1.764992 -0.000219 14 H 11.337536 -1.468334 4.876253 0.108273 1.140517 0.86946194E+01 0.87006664E+02 1.799386 1.714106 -0.943070 2.420493 0.997402 3.602878 10.127829 0.483001 1.267232 -0.711861 -0.023328 -0.017679 -0.007109 0.030122 0.001019 -0.003327 0.005011 0.006652 -0.025287 -0.011249 0.003043 0.008206 1.846955 1.737329 0.349408 0.280061 2.150817 0.424013 1.652720 -0.000153 15 H 12.473222 -3.169654 10.926802 0.116688 1.251870 0.10065335E+02 0.10306629E+03 1.847402 1.799944 -0.764967 2.517526 0.999526 3.325238 9.044501 0.495560 1.207039 -0.730444 0.020769 -0.021979 -0.011351 0.032300 -0.006733 0.001820 0.003383 0.007503 0.016192 -0.011289 0.004993 0.006296 1.847920 1.883525 -0.383316 -0.018705 2.039916 0.196248 1.620318 -0.000219 16 H 11.337536 -2.534374 11.809147 0.108270 1.140534 0.86947923E+01 0.87008955E+02 1.799415 1.714132 -0.943057 2.420497 0.997402 3.602917 10.128020 0.482993 1.267245 -0.711858 -0.023330 0.002685 0.018864 0.030122 -0.003391 0.000782 0.001529 0.017980 0.008697 -0.011250 0.003043 0.008207 1.846987 1.737359 0.067837 -0.442637 1.410059 0.003679 2.393542 -0.000153 17 H 12.473222 3.935285 2.718401 0.116692 1.251869 0.10065340E+02 0.10306647E+03 1.847411 1.799953 -0.764978 2.517525 0.999526 3.325233 9.044527 0.495555 1.207050 -0.730441 0.020767 -0.001161 -0.024711 0.032300 -0.004948 -0.004919 -0.006819 0.001540 -0.001675 -0.011289 0.004993 0.006296 1.847929 1.883533 -0.175460 -0.341316 1.555269 0.083570 2.104983 -0.000219 18 H 11.337536 3.488792 3.709741 0.108269 1.140513 0.86945740E+01 0.87005934E+02 1.799367 1.714090 -0.943057 2.420496 0.997402 3.602865 10.127715 0.483009 1.267215 -0.711864 -0.023330 -0.014994 0.011755 0.030121 -0.002373 -0.002546 -0.006539 0.009300 -0.017342 -0.011248 0.003042 0.008206 1.846935 1.737316 0.417236 -0.162564 2.144416 -0.427680 1.659073 -0.000153 19 H 12.473222 7.878061 8.208402 0.116694 1.251812 0.10064711E+02 0.10305810E+03 1.847328 1.799875 -0.764966 2.517531 0.999526 3.325156 9.044141 0.495576 1.207021 -0.730448 0.020769 -0.020818 0.013364 0.032301 -0.001787 0.006747 0.003437 -0.004313 -0.019239 -0.011290 0.004997 0.006293 1.847845 1.883450 -0.207849 0.322592 1.895093 -0.279799 1.764994 -0.000219 20 H 11.337536 8.959834 8.099406 0.108273 1.140517 0.86946195E+01 0.87006664E+02 1.799386 1.714106 -0.943070 2.420493 0.997402 3.602878 10.127829 0.483001 1.267232 -0.711861 -0.023328 0.017679 0.007109 0.030122 -0.001019 0.003327 0.005011 0.006652 -0.025287 -0.011249 0.003043 0.008206 1.846955 1.737329 -0.349408 -0.280061 2.150817 0.424013 1.652720 -0.000153 21 H 12.473222 10.661154 2.048857 0.116688 1.251870 0.10065334E+02 0.10306628E+03 1.847401 1.799944 -0.764967 2.517526 0.999526 3.325238 9.044500 0.495560 1.207038 -0.730444 0.020769 0.021979 0.011351 0.032300 0.006733 -0.001820 0.003383 0.007503 0.016192 -0.011290 0.004994 0.006296 1.847919 1.883525 0.383315 0.018705 2.039916 0.196247 1.620318 -0.000219 22 H 11.337536 10.025874 1.166512 0.108270 1.140534 0.86947884E+01 0.87008911E+02 1.799415 1.714132 -0.943057 2.420497 0.997402 3.602916 10.128019 0.482993 1.267246 -0.711858 -0.023330 -0.002685 -0.018864 0.030122 0.003391 -0.000782 0.001529 0.017980 0.008697 -0.011250 0.003043 0.008207 1.846987 1.737360 -0.067837 0.442637 1.410059 0.003679 2.393542 -0.000153 23 H 9.824279 11.047715 2.718401 0.116693 1.251844 0.10065071E+02 0.10306294E+03 1.847380 1.799924 -0.764962 2.517533 0.999526 3.325199 9.044377 0.495562 1.207043 -0.730443 -0.020768 0.001159 -0.024711 0.032300 -0.004943 0.004921 0.006821 0.001546 -0.001675 -0.011289 0.004993 0.006296 1.847898 1.883503 -0.175455 0.341309 1.555245 -0.083567 2.104945 -0.000219 24 H 10.959965 11.494208 3.709741 0.108268 1.140540 0.86948567E+01 0.87009709E+02 1.799417 1.714134 -0.943066 2.420491 0.997402 3.602927 10.128035 0.482995 1.267239 -0.711859 0.023330 0.014994 0.011755 0.030121 -0.002373 0.002546 0.006540 0.009301 -0.017342 -0.011249 0.003043 0.008207 1.846988 1.737360 0.417253 0.162569 2.144486 0.427700 1.659117 -0.000153 25 H 9.824279 7.104939 8.208402 0.116693 1.251859 0.10065232E+02 0.10306505E+03 1.847400 1.799942 -0.764967 2.517531 0.999526 3.325212 9.044447 0.495557 1.207048 -0.730441 -0.020769 0.020818 0.013364 0.032300 -0.001786 -0.006745 -0.003438 -0.004314 -0.019238 -0.011289 0.004995 0.006295 1.847918 1.883521 -0.207858 -0.322611 1.895168 0.279817 1.765063 -0.000219 26 H 10.959965 6.023166 8.099406 0.108273 1.140499 0.86944393E+01 0.87004281E+02 1.799357 1.714080 -0.943061 2.420498 0.997402 3.602836 10.127628 0.483009 1.267220 -0.711863 0.023329 -0.017679 0.007110 0.030122 -0.001019 -0.003327 -0.005011 0.006652 -0.025283 -0.011248 0.003042 0.008206 1.846925 1.737305 -0.349402 0.280054 2.150778 -0.424000 1.652691 -0.000153 27 H 9.824279 4.321846 2.048857 0.116688 1.251848 0.10065090E+02 0.10306293E+03 1.847360 1.799906 -0.764983 2.517518 0.999526 3.325218 9.044347 0.495573 1.207017 -0.730448 -0.020768 -0.021981 0.011349 0.032300 0.006736 0.001826 -0.003381 0.007497 0.016189 -0.011290 0.004996 0.006294 1.847878 1.883483 0.383303 -0.018706 2.039867 -0.196240 1.620284 -0.000219 28 H 10.959965 4.957126 1.166512 0.108270 1.140525 0.86946939E+01 0.87007614E+02 1.799395 1.714114 -0.943057 2.420497 0.997402 3.602898 10.127904 0.482999 1.267233 -0.711860 0.023330 0.002685 -0.018864 0.030122 0.003392 0.000782 -0.001529 0.017980 0.008696 -0.011249 0.003043 0.008207 1.846965 1.737339 -0.067835 -0.442628 1.410045 -0.003679 2.393511 -0.000153 29 H 9.824279 -3.556215 10.257258 0.116693 1.251845 0.10065080E+02 0.10306306E+03 1.847381 1.799925 -0.764962 2.517532 0.999526 3.325200 9.044382 0.495561 1.207043 -0.730443 -0.020768 -0.001159 0.024711 0.032300 0.004943 -0.004921 0.006821 0.001546 -0.001675 -0.011289 0.004993 0.006296 1.847899 1.883504 0.175455 -0.341309 1.555246 -0.083567 2.104946 -0.000219 30 H 10.959965 -4.002708 9.265918 0.108268 1.140540 0.86948568E+01 0.87009710E+02 1.799417 1.714134 -0.943066 2.420491 0.997402 3.602927 10.128035 0.482995 1.267239 -0.711859 0.023330 -0.014994 -0.011755 0.030121 0.002373 -0.002546 0.006541 0.009301 -0.017342 -0.011249 0.003043 0.008207 1.846988 1.737361 -0.417253 -0.162569 2.144486 0.427700 1.659117 -0.000153 31 H 9.824279 0.386561 4.767257 0.116693 1.251860 0.10065235E+02 0.10306510E+03 1.847401 1.799943 -0.764967 2.517531 0.999526 3.325212 9.044449 0.495557 1.207049 -0.730441 -0.020769 -0.020818 -0.013364 0.032300 0.001786 0.006746 -0.003438 -0.004314 -0.019238 -0.011289 0.004995 0.006295 1.847918 1.883522 0.207858 0.322611 1.895169 0.279817 1.765064 -0.000219 32 H 10.959965 1.468334 4.876253 0.108273 1.140499 0.86944400E+01 0.87004295E+02 1.799358 1.714081 -0.943061 2.420498 0.997402 3.602836 10.127630 0.483009 1.267220 -0.711863 0.023329 0.017679 -0.007110 0.030122 0.001019 0.003327 -0.005011 0.006652 -0.025283 -0.011248 0.003042 0.008206 1.846925 1.737306 0.349403 -0.280055 2.150778 -0.424000 1.652692 -0.000153 33 H 9.824279 3.169654 10.926802 0.116688 1.251848 0.10065092E+02 0.10306297E+03 1.847361 1.799906 -0.764983 2.517518 0.999526 3.325218 9.044348 0.495573 1.207017 -0.730448 -0.020768 0.021981 -0.011349 0.032300 -0.006736 -0.001826 -0.003381 0.007497 0.016189 -0.011290 0.004996 0.006294 1.847878 1.883484 -0.383303 0.018706 2.039867 -0.196240 1.620284 -0.000219 34 H 10.959965 2.534374 11.809147 0.108270 1.140525 0.86946950E+01 0.87007629E+02 1.799395 1.714114 -0.943057 2.420497 0.997402 3.602898 10.127905 0.482999 1.267233 -0.711860 0.023330 -0.002685 0.018864 0.030122 -0.003392 -0.000782 -0.001529 0.017980 0.008696 -0.011249 0.003043 0.008207 1.846965 1.737339 0.067835 0.442628 1.410046 -0.003679 2.393512 -0.000153 35 H 2.391779 3.935285 2.718401 0.116693 1.251869 0.10065334E+02 0.10306640E+03 1.847410 1.799953 -0.764978 2.517525 0.999526 3.325232 9.044525 0.495555 1.207050 -0.730441 -0.020767 -0.001161 -0.024711 0.032300 0.004948 0.004919 -0.006819 0.001540 -0.001675 -0.011289 0.004993 0.006296 1.847928 1.883533 0.175460 0.341316 1.555269 0.083570 2.104982 -0.000219 36 H 3.527465 3.488792 3.709741 0.108269 1.140513 0.86945732E+01 0.87005929E+02 1.799367 1.714091 -0.943057 2.420496 0.997402 3.602865 10.127717 0.483009 1.267216 -0.711864 0.023330 -0.014994 0.011755 0.030121 0.002373 0.002546 -0.006539 0.009300 -0.017342 -0.011248 0.003042 0.008206 1.846935 1.737316 -0.417236 0.162565 2.144417 -0.427680 1.659073 -0.000153 37 H 2.391779 7.878061 8.208402 0.116694 1.251810 0.10064696E+02 0.10305790E+03 1.847326 1.799873 -0.764966 2.517532 0.999526 3.325155 9.044134 0.495577 1.207020 -0.730448 -0.020769 -0.020818 0.013364 0.032301 0.001787 -0.006747 0.003437 -0.004313 -0.019239 -0.011290 0.004997 0.006293 1.847843 1.883447 0.207848 -0.322591 1.895090 -0.279798 1.764992 -0.000219 38 H 3.527465 8.959834 8.099406 0.108273 1.140517 0.86946194E+01 0.87006664E+02 1.799386 1.714106 -0.943070 2.420493 0.997402 3.602878 10.127829 0.483001 1.267232 -0.711861 0.023328 0.017679 0.007109 0.030122 0.001019 -0.003327 0.005011 0.006652 -0.025287 -0.011249 0.003043 0.008206 1.846955 1.737329 0.349408 0.280061 2.150817 0.424013 1.652720 -0.000153 39 H 2.391779 10.661154 2.048857 0.116689 1.251869 0.10065324E+02 0.10306614E+03 1.847400 1.799943 -0.764967 2.517526 0.999526 3.325237 9.044496 0.495561 1.207038 -0.730444 -0.020769 0.021979 0.011351 0.032300 -0.006733 0.001820 0.003383 0.007503 0.016192 -0.011290 0.004994 0.006296 1.847918 1.883523 -0.383315 -0.018705 2.039914 0.196247 1.620317 -0.000219 40 H 3.527465 10.025874 1.166512 0.108270 1.140534 0.86947919E+01 0.87008952E+02 1.799415 1.714132 -0.943057 2.420497 0.997402 3.602917 10.128021 0.482993 1.267245 -0.711858 0.023330 -0.002685 -0.018864 0.030122 -0.003391 0.000782 0.001529 0.017980 0.008697 -0.011250 0.003043 0.008207 1.846987 1.737359 0.067837 -0.442637 1.410059 0.003679 2.393543 -0.000153 41 H 2.391779 3.556215 10.257258 0.116693 1.251869 0.10065335E+02 0.10306641E+03 1.847410 1.799953 -0.764978 2.517525 0.999526 3.325232 9.044526 0.495555 1.207050 -0.730441 -0.020767 0.001161 0.024711 0.032300 -0.004948 -0.004919 -0.006819 0.001540 -0.001675 -0.011289 0.004993 0.006296 1.847928 1.883533 -0.175460 -0.341316 1.555269 0.083570 2.104983 -0.000219 42 H 3.527465 4.002708 9.265918 0.108269 1.140513 0.86945742E+01 0.87005943E+02 1.799368 1.714091 -0.943057 2.420496 0.997402 3.602865 10.127718 0.483009 1.267216 -0.711864 0.023330 0.014994 -0.011755 0.030121 -0.002373 -0.002546 -0.006539 0.009300 -0.017342 -0.011248 0.003042 0.008206 1.846936 1.737316 0.417236 -0.162565 2.144417 -0.427680 1.659073 -0.000153 43 H 2.391779 -0.386561 4.767257 0.116694 1.251810 0.10064696E+02 0.10305790E+03 1.847326 1.799873 -0.764966 2.517532 0.999526 3.325155 9.044134 0.495577 1.207020 -0.730448 -0.020769 0.020818 -0.013364 0.032301 -0.001787 0.006747 0.003437 -0.004313 -0.019239 -0.011290 0.004997 0.006293 1.847843 1.883447 -0.207848 0.322591 1.895090 -0.279799 1.764992 -0.000219 44 H 3.527465 -1.468334 4.876253 0.108273 1.140517 0.86946191E+01 0.87006662E+02 1.799386 1.714106 -0.943070 2.420493 0.997402 3.602878 10.127830 0.483001 1.267232 -0.711861 0.023328 -0.017679 -0.007109 0.030122 -0.001019 0.003327 0.005011 0.006652 -0.025287 -0.011249 0.003043 0.008206 1.846955 1.737329 -0.349408 -0.280061 2.150817 0.424013 1.652720 -0.000153 45 H 2.391779 -3.169654 10.926802 0.116688 1.251869 0.10065327E+02 0.10306619E+03 1.847401 1.799944 -0.764967 2.517526 0.999526 3.325237 9.044497 0.495560 1.207039 -0.730444 -0.020769 -0.021979 -0.011351 0.032300 0.006733 -0.001820 0.003383 0.007503 0.016192 -0.011290 0.004994 0.006296 1.847919 1.883524 0.383315 0.018705 2.039915 0.196247 1.620317 -0.000219 46 H 3.527465 -2.534374 11.809147 0.108270 1.140534 0.86947870E+01 0.87008894E+02 1.799415 1.714132 -0.943057 2.420497 0.997402 3.602916 10.128019 0.482993 1.267246 -0.711858 0.023330 0.002685 0.018864 0.030122 0.003391 -0.000782 0.001529 0.017980 0.008697 -0.011250 0.003043 0.008207 1.846987 1.737359 -0.067837 0.442637 1.410059 0.003679 2.393543 -0.000153 47 H 5.040722 -3.556215 10.257258 0.116693 1.251844 0.10065067E+02 0.10306290E+03 1.847380 1.799924 -0.764962 2.517533 0.999526 3.325198 9.044376 0.495561 1.207043 -0.730442 0.020768 -0.001159 0.024711 0.032300 -0.004943 0.004921 0.006821 0.001546 -0.001675 -0.011289 0.004993 0.006296 1.847898 1.883503 -0.175455 0.341309 1.555245 -0.083567 2.104946 -0.000219 48 H 3.905036 -4.002708 9.265918 0.108268 1.140540 0.86948562E+01 0.87009705E+02 1.799417 1.714135 -0.943067 2.420491 0.997402 3.602927 10.128036 0.482994 1.267239 -0.711859 -0.023330 -0.014994 -0.011755 0.030121 -0.002373 0.002546 0.006540 0.009301 -0.017342 -0.011249 0.003043 0.008207 1.846988 1.737361 0.417253 0.162569 2.144486 0.427700 1.659117 -0.000153 49 H 5.040722 0.386561 4.767257 0.116694 1.251859 0.10065224E+02 0.10306496E+03 1.847399 1.799942 -0.764967 2.517532 0.999526 3.325211 9.044444 0.495557 1.207048 -0.730441 0.020769 -0.020818 -0.013364 0.032300 -0.001786 -0.006746 -0.003438 -0.004314 -0.019238 -0.011289 0.004995 0.006295 1.847917 1.883520 -0.207858 -0.322610 1.895168 0.279817 1.765063 -0.000219 50 H 3.905036 1.468334 4.876253 0.108273 1.140499 0.86944381E+01 0.87004273E+02 1.799357 1.714081 -0.943062 2.420498 0.997402 3.602836 10.127631 0.483008 1.267221 -0.711863 -0.023329 0.017679 -0.007110 0.030122 -0.001019 -0.003327 -0.005011 0.006652 -0.025283 -0.011248 0.003042 0.008206 1.846925 1.737306 -0.349402 0.280055 2.150778 -0.424000 1.652692 -0.000153 51 H 5.040722 3.169654 10.926802 0.116688 1.251847 0.10065085E+02 0.10306288E+03 1.847360 1.799906 -0.764982 2.517518 0.999526 3.325217 9.044345 0.495573 1.207017 -0.730448 0.020768 0.021981 -0.011349 0.032300 0.006736 0.001826 -0.003381 0.007497 0.016189 -0.011290 0.004996 0.006294 1.847878 1.883483 0.383303 -0.018706 2.039867 -0.196240 1.620283 -0.000219 52 H 3.905036 2.534374 11.809147 0.108270 1.140524 0.86946931E+01 0.87007608E+02 1.799395 1.714115 -0.943057 2.420497 0.997402 3.602898 10.127906 0.482999 1.267234 -0.711860 -0.023330 -0.002685 0.018864 0.030122 0.003392 0.000782 -0.001529 0.017980 0.008696 -0.011249 0.003043 0.008207 1.846965 1.737339 -0.067835 -0.442628 1.410046 -0.003679 2.393511 -0.000153 53 H 5.040722 11.047715 2.718401 0.116693 1.251844 0.10065068E+02 0.10306291E+03 1.847380 1.799924 -0.764962 2.517533 0.999526 3.325198 9.044377 0.495561 1.207044 -0.730442 0.020768 0.001159 -0.024711 0.032300 0.004943 -0.004921 0.006821 0.001546 -0.001675 -0.011289 0.004993 0.006296 1.847898 1.883504 0.175455 -0.341309 1.555245 -0.083567 2.104946 -0.000219 54 H 3.905036 11.494208 3.709741 0.108268 1.140540 0.86948568E+01 0.87009717E+02 1.799417 1.714135 -0.943067 2.420491 0.997402 3.602927 10.128038 0.482994 1.267240 -0.711859 -0.023330 0.014994 0.011755 0.030121 0.002373 -0.002546 0.006541 0.009301 -0.017342 -0.011249 0.003043 0.008207 1.846988 1.737361 -0.417253 -0.162569 2.144486 0.427700 1.659118 -0.000153 55 H 5.040722 7.104939 8.208402 0.116694 1.251859 0.10065225E+02 0.10306497E+03 1.847399 1.799942 -0.764966 2.517532 0.999526 3.325211 9.044445 0.495557 1.207048 -0.730441 0.020769 0.020818 0.013364 0.032300 0.001786 0.006746 -0.003438 -0.004314 -0.019238 -0.011289 0.004995 0.006295 1.847917 1.883521 0.207858 0.322610 1.895168 0.279817 1.765063 -0.000219 56 H 3.905036 6.023166 8.099406 0.108273 1.140499 0.86944384E+01 0.87004274E+02 1.799357 1.714081 -0.943061 2.420498 0.997402 3.602836 10.127630 0.483009 1.267221 -0.711863 -0.023329 -0.017679 0.007110 0.030122 0.001019 0.003327 -0.005011 0.006652 -0.025283 -0.011248 0.003042 0.008206 1.846925 1.737306 0.349402 -0.280054 2.150778 -0.424000 1.652692 -0.000153 57 H 5.040722 4.321846 2.048857 0.116688 1.251848 0.10065089E+02 0.10306292E+03 1.847361 1.799907 -0.764983 2.517518 0.999526 3.325217 9.044347 0.495573 1.207018 -0.730448 0.020768 -0.021981 0.011349 0.032300 -0.006736 -0.001826 -0.003381 0.007497 0.016189 -0.011290 0.004996 0.006294 1.847879 1.883484 -0.383303 0.018706 2.039868 -0.196240 1.620284 -0.000219 58 H 3.905036 4.957126 1.166512 0.108270 1.140524 0.86946941E+01 0.87007623E+02 1.799395 1.714115 -0.943057 2.420497 0.997402 3.602898 10.127907 0.482999 1.267234 -0.711860 -0.023330 0.002685 -0.018864 0.030122 -0.003392 -0.000782 -0.001529 0.017980 0.008696 -0.011249 0.003043 0.008207 1.846966 1.737340 0.067835 0.442628 1.410046 -0.003679 2.393512 -0.000153 59 C 12.783900 2.880482 8.349837 0.668301 21.089960 0.22832724E+03 0.46286992E+04 7.127185 5.431241 0.006793 2.081128 0.999499 21.190069 58.988209 0.623639 0.484475 -1.011623 0.039327 -0.015205 -0.035774 0.055296 -0.047257 0.087980 -0.030262 0.084841 0.051154 -0.074674 -0.056070 0.130745 8.360486 8.162976 2.596865 -3.741697 9.031368 -1.295195 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0.041484 0.029870 0.003837 -0.042903 0.083146 0.048353 -0.078128 0.029436 0.048692 11.008710 13.042909 -1.990203 6.692730 6.157356 -1.862776 13.825865 0.054301 148 O 5.311265 0.245721 10.463571 -0.638332 36.284467 0.60803373E+03 0.15070307E+05 8.642390 7.663359 0.318948 2.129548 0.997882 28.945953 77.204623 0.682291 0.362195 -1.136712 0.054418 0.002307 0.026136 0.060413 0.061977 -0.075345 0.027317 -0.025076 0.079774 -0.117427 0.034015 0.083412 9.164496 7.213161 0.619258 2.134656 9.009128 3.370302 11.271197 0.000866 149 O 6.058974 11.283697 5.094244 -0.564413 38.232834 0.50824242E+03 0.12048261E+05 9.031435 6.939046 0.424138 2.174282 0.998930 27.668332 72.238785 0.727265 0.355271 -1.141886 -0.011655 -0.039656 0.003508 0.041482 0.018254 -0.023947 0.049929 0.070989 0.011873 -0.078133 0.029440 0.048693 11.009336 13.043721 4.801308 5.070289 10.296086 4.252204 9.688200 0.054300 150 O 5.311265 9.184579 5.018985 -0.638311 36.285368 0.60804740E+03 0.15070762E+05 8.642653 7.663542 0.318890 2.129541 0.997878 28.945783 77.204994 0.682269 0.362204 -1.136702 0.054390 0.023780 0.011050 0.060381 -0.034223 -0.091356 -0.001820 -0.069189 -0.052792 -0.117417 0.034022 0.083395 9.164833 7.213494 2.158609 0.531061 13.625019 -0.705656 6.655986 0.000866 151 O 6.058974 4.929407 7.224847 -0.564406 38.232225 0.50823277E+03 0.12047971E+05 9.031322 6.938960 0.424141 2.174285 0.998930 27.668195 72.238159 0.727273 0.355269 -1.141888 -0.011657 0.016789 -0.036096 0.041481 0.011612 0.027782 -0.007020 -0.003319 -0.211048 -0.078126 0.029434 0.048692 11.009195 13.043542 -6.791554 1.622895 13.522537 -2.389295 6.461506 0.054300 152 O 5.311265 6.044142 5.444587 -0.638297 36.285033 0.60804526E+03 0.15070713E+05 8.642645 7.663569 0.318756 2.129506 0.997877 28.945584 77.204771 0.682261 0.362208 -1.136698 0.054386 -0.021472 0.015057 0.060379 0.096212 0.016028 -0.025499 -0.021858 0.089166 -0.117398 0.034017 0.083381 9.164798 7.213519 -1.539256 1.603823 7.787221 -2.664810 12.493654 0.000866 153 O 6.058974 6.261396 0.656568 -0.564413 38.230556 0.50821032E+03 0.12047280E+05 9.030969 6.938735 0.424160 2.174287 0.998930 27.668009 72.236707 0.727298 0.355262 -1.141896 -0.011656 0.022870 0.032589 0.041484 -0.029870 -0.003837 -0.042902 0.083146 0.048353 -0.078128 0.029436 0.048692 11.008710 13.042908 1.990203 -6.692729 6.157356 -1.862776 13.825864 0.054301 154 O 5.311265 7.245779 2.512088 -0.638332 36.284466 0.60803370E+03 0.15070306E+05 8.642390 7.663359 0.318948 2.129548 0.997882 28.945953 77.204622 0.682291 0.362195 -1.136712 0.054418 -0.002307 -0.026136 0.060413 -0.061977 0.075345 0.027317 -0.025076 0.079774 -0.117427 0.034015 0.083412 9.164495 7.213161 -0.619258 -2.134656 9.009128 3.370302 11.271197 0.000866 155 O 11.148750 2.177404 9.907564 -0.225978 33.782164 0.45237882E+03 0.10448245E+05 8.528073 6.672219 -0.095623 2.051439 0.999255 24.310414 63.280115 0.718614 0.369037 -1.127627 0.000002 0.201354 0.116256 0.232506 0.071814 -0.124384 -0.039600 0.040843 0.050626 -0.118436 -0.051720 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-1.127627 0.000002 -0.201354 -0.116256 0.232506 -0.071814 0.124384 -0.039600 0.040843 0.050626 -0.118436 -0.051720 0.170156 10.293368 10.177986 -3.323280 5.756126 8.757541 -2.759911 11.944576 0.001871 159 O 11.148750 7.491500 6.839470 -0.225936 33.780862 0.45235702E+03 0.10447675E+05 8.528108 6.672256 -0.095545 2.051505 0.999254 24.309570 63.278896 0.718576 0.369059 -1.127604 0.000000 0.000000 0.232470 0.232470 0.143638 0.000000 -0.000001 -0.027754 -0.154976 -0.118477 -0.051659 0.170136 10.293394 10.177954 6.646555 -0.000010 13.537925 0.000004 7.164303 0.001871 160 O 11.148750 9.668904 3.068095 -0.225978 33.781757 0.45237237E+03 0.10448043E+05 8.527958 6.672136 -0.095617 2.051441 0.999255 24.310284 63.279323 0.718625 0.369033 -1.127631 -0.000002 0.201354 -0.116256 0.232506 -0.071814 -0.124384 0.039599 0.040848 0.050623 -0.118435 -0.051721 0.170156 10.293226 10.177825 -3.323222 -5.756041 8.757452 2.759859 11.944401 0.001871 161 O 3.716250 5.314096 3.068095 -0.225978 33.782162 0.45237878E+03 0.10448244E+05 8.528073 6.672219 -0.095623 2.051439 0.999255 24.310413 63.280114 0.718614 0.369037 -1.127627 -0.000002 -0.201354 -0.116256 0.232506 0.071814 -0.124384 -0.039600 0.040843 0.050626 -0.118436 -0.051720 0.170156 10.293367 10.177985 3.323281 -5.756125 8.757545 -2.759913 11.944572 0.001871 162 O 3.716250 7.491500 6.839470 -0.225936 33.780858 0.45235694E+03 0.10447673E+05 8.528108 6.672256 -0.095545 2.051505 0.999254 24.309568 63.278891 0.718576 0.369059 -1.127604 -0.000000 0.000000 0.232470 0.232470 -0.143638 -0.000000 -0.000001 -0.027754 -0.154976 -0.118477 -0.051659 0.170136 10.293394 10.177953 -6.646555 0.000009 13.537926 0.000008 7.164303 0.001871 163 O 3.716250 9.668904 3.068095 -0.225978 33.781756 0.45237234E+03 0.10448042E+05 8.527958 6.672136 -0.095617 2.051441 0.999255 24.310283 63.279322 0.718625 0.369033 -1.127631 0.000002 0.201354 -0.116256 0.232506 0.071814 0.124384 0.039599 0.040848 0.050623 -0.118435 -0.051721 0.170156 10.293226 10.177825 3.323222 5.756041 8.757449 2.759857 11.944405 0.001871 164 O 3.716250 2.177404 9.907564 -0.225978 33.782160 0.45237874E+03 0.10448242E+05 8.528073 6.672218 -0.095623 2.051439 0.999255 24.310412 63.280111 0.718614 0.369037 -1.127627 -0.000002 0.201354 0.116256 0.232506 -0.071814 0.124384 -0.039600 0.040843 0.050626 -0.118436 -0.051720 0.170156 10.293367 10.177985 -3.323281 5.756125 8.757545 -2.759913 11.944572 0.001871 165 O 3.716250 -0.000000 6.136189 -0.225936 33.780861 0.45235698E+03 0.10447674E+05 8.528108 6.672256 -0.095545 2.051505 0.999254 24.309569 63.278894 0.718576 0.369059 -1.127604 -0.000000 -0.000000 -0.232470 0.232470 0.143638 0.000000 -0.000001 -0.027754 -0.154976 -0.118477 -0.051659 0.170136 10.293395 10.177954 6.646556 -0.000009 13.537927 0.000009 7.164303 0.001871 166 O 3.716250 -2.177404 9.907564 -0.225978 33.781754 0.45237230E+03 0.10448042E+05 8.527958 6.672136 -0.095617 2.051441 0.999255 24.310282 63.279321 0.718625 0.369033 -1.127631 0.000002 -0.201354 0.116256 0.232506 -0.071814 -0.124384 0.039599 0.040848 0.050623 -0.118435 -0.051721 0.170156 10.293227 10.177826 -3.323222 -5.756042 8.757449 2.759857 11.944405 0.001871 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.999158 The total net atomic charge of the unit cell is -0.000007 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= 122066 The rms potential error without charges in kcal/mol is= 5.52717 The rms potential error with partial charges in kcal/mol is= 0.45079 The RRMSE value at monopole order= 0.08156 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.43679 The RRMSE value at monopole order with cloud penetration is= 0.07903 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64622 The RRMSE value at dipole order= 0.11692 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63263 The RRMSE value at dipole order with cloud penetration= 0.11446 ****************************************************** 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.