88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.493300 0.000000 0.000000 }, { -2.764966 13.785957 0.000000 }, { -2.764966 -2.479356 13.561173 }] Ni 2.855009 4.209429 7.984412 0.726773 Ni -0.891641 7.097172 5.576761 0.726814 Ni 3.746650 0.000000 0.000000 0.730030 Ni 0.000000 0.000000 0.000000 0.730017 H 3.335835 0.952093 4.994580 0.135106 H 3.677637 -0.299333 3.100084 0.089921 H 3.007054 4.191651 2.672907 0.134548 H 3.313369 2.838963 0.842149 0.096146 H 4.257266 1.730924 8.395722 0.104651 H 4.371341 -0.112413 9.882027 0.129033 H 2.374183 6.564690 11.726346 0.135101 H 2.032381 8.203231 13.298086 0.089918 H 2.702964 9.431130 8.957155 0.134544 H 2.396649 10.988761 10.617042 0.096142 H 1.452752 3.359074 10.348531 0.104651 H 1.338677 1.565487 11.894505 0.129035 H -1.372467 10.354508 8.566593 0.135117 H -1.714269 11.605934 10.461089 0.089924 H -1.043686 7.114950 10.888266 0.134559 H -1.350001 8.467638 12.719024 0.096150 H -2.293898 9.575677 5.165451 0.104645 H -2.407973 11.419014 3.679146 0.129038 H -0.410815 4.741911 1.834827 0.135112 H -0.069013 3.103370 0.263087 0.089921 H -0.739596 1.875471 4.604018 0.134555 H -0.433281 0.317840 2.944131 0.096146 H 0.510616 7.947527 3.212642 0.104645 H 0.624691 9.741114 1.666668 0.129039 C 3.336003 1.362244 4.159754 -0.154883 C 3.137220 2.732672 4.049095 0.045827 C 3.533483 0.615613 3.011258 0.071456 C 2.947107 3.601818 5.264176 0.563389 C 3.135746 3.276921 2.788448 -0.146296 C 3.326496 2.453962 1.687959 0.079607 C 3.707996 1.637869 9.139959 0.092502 C 3.749297 0.568512 10.006247 -0.144826 C 2.374015 7.459668 11.473024 -0.154885 C 2.572798 7.814989 10.144842 0.045825 C 2.176535 8.455158 12.414033 0.071454 C 2.762911 6.776033 9.071340 0.563389 C 2.574272 9.152962 9.836190 -0.146297 C 2.383522 10.087501 10.843650 0.079605 C 2.002022 2.610237 10.306220 0.092503 C 1.960721 1.565754 11.202343 -0.144827 C -1.372635 9.944357 9.401419 -0.154882 C -1.173852 8.573929 9.512078 0.045833 C -1.570115 10.690988 10.549915 0.071463 C -0.983739 7.704783 8.296997 0.563400 C -1.172378 8.029680 10.772725 -0.146293 C -1.363128 8.852639 11.873214 0.079613 C -1.744628 9.668732 4.421214 0.092512 C -1.785929 10.738089 3.554926 -0.144823 C -0.410647 3.846933 2.088149 -0.154883 C -0.609430 3.491612 3.416331 0.045830 C -0.213167 2.851443 1.147140 0.071461 C -0.799543 4.530568 4.489833 0.563400 C -0.610904 2.153639 3.724983 -0.146294 C -0.420154 1.219100 2.717523 0.079611 C -0.038654 8.696364 3.254953 0.092512 C 0.002647 9.740847 2.358830 -0.144823 C 2.855009 -0.639098 12.026862 0.575368 C 2.855009 0.517691 11.062391 0.015429 C -0.891641 11.945699 1.534311 0.575368 C -0.891641 10.788910 2.498782 0.015431 N 3.529495 1.137744 1.782616 -0.191912 N 2.180523 9.757670 12.121383 -0.191915 N -1.566127 10.168857 11.778557 -0.191908 N -0.217155 1.548931 1.439790 -0.191911 N 2.855009 2.657555 9.278283 -0.203486 N -0.891641 8.649046 4.282890 -0.203502 N -0.891641 -1.723832 12.931257 -0.520444 N -0.891641 -0.814764 12.173323 0.447071 N -0.891641 0.062912 11.441562 -0.349553 N 2.855009 13.030433 0.629916 -0.520446 N 2.855009 12.121365 1.387850 0.447071 N 2.855009 11.243689 2.119611 -0.349552 O 1.803971 -0.811411 12.689596 -0.531541 O 2.826724 4.839869 5.106188 -0.537555 O 2.926468 3.011780 6.383922 -0.545812 O 3.906047 -1.322017 12.077174 -0.531533 O 2.883294 7.154104 7.881889 -0.537558 O 2.783550 5.568429 9.450375 -0.545812 O 0.159397 12.118012 0.871577 -0.531541 O -0.863356 6.466732 8.454985 -0.537533 O -0.963100 8.294821 7.177251 -0.545809 O -1.942679 12.628618 1.483999 -0.531533 O -0.919926 4.152497 5.679284 -0.537535 O -0.820182 5.738172 4.110798 -0.545809 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 Ni 2.855009 4.209429 7.984412 0.726773 127.342136 0.25765529E+04 0.87763680E+05 19.402346 15.607975 0.435878 1.982773 0.998875 48.419191 131.535210 0.507160 0.354556 -1.193056 0.000000 0.110649 -0.092254 0.144062 -0.031553 -0.037845 0.051294 -0.084362 0.121960 -0.077588 -0.020894 0.098482 23.791941 11.305007 -0.363762 -0.436294 28.824455 6.623575 31.246362 1.597872 2 Ni -0.891641 7.097172 5.576761 0.726814 127.329454 0.25762480E+04 0.87750889E+05 19.401476 15.607384 0.435688 1.982753 0.998873 48.415620 131.524637 0.507152 0.354572 -1.193041 0.000000 -0.110647 0.092252 0.144059 -0.032690 -0.039221 0.051212 -0.083617 0.121028 -0.078152 -0.021069 0.099221 23.790754 11.304559 -0.363733 -0.436261 28.823002 6.622987 31.244703 1.597986 3 Ni 3.746650 0.000000 0.000000 0.730030 84.444580 0.15936856E+04 0.48621413E+05 16.035961 13.227993 0.781983 2.109926 0.992635 47.604790 126.421988 0.487601 0.411734 -1.137941 -0.000000 0.000000 0.000001 0.000001 0.009996 0.002670 -0.102531 -0.032619 -0.275762 -0.143379 0.029210 0.114169 19.611641 23.099614 0.621615 -0.928360 16.556765 2.825782 19.178546 1.545675 4 Ni 0.000000 0.000000 0.000000 0.730017 84.444669 0.15936879E+04 0.48621538E+05 16.036017 13.228037 0.781982 2.109923 0.992635 47.605014 126.422970 0.487598 0.411736 -1.137939 0.000000 -0.000000 -0.000000 0.000001 0.000833 0.010309 -0.123174 0.080307 0.063004 -0.143377 0.029213 0.114164 19.611714 23.099703 -1.025010 0.444514 18.093970 3.106844 17.641468 1.545676 5 H 3.335835 0.952093 4.994580 0.135106 1.025485 0.74568546E+01 0.70792650E+02 1.584240 1.526087 -0.954800 2.438690 0.998876 3.124591 8.165582 0.550858 1.171208 -0.736455 -0.000281 -0.015665 0.035073 0.038413 -0.002902 0.000381 -0.009466 -0.019666 0.012353 -0.012389 -0.003421 0.015810 1.590252 1.282268 -0.003137 -0.020695 1.439550 -0.200693 2.048939 0.000303 6 H 3.677637 -0.299333 3.100084 0.089921 1.243262 0.95245108E+01 0.97802970E+02 1.919941 1.812651 -1.143514 2.331464 0.995041 3.730743 10.728598 0.461084 1.293650 -0.706066 0.007213 -0.044253 0.008222 0.045585 -0.003373 -0.001808 -0.006873 -0.022117 0.025092 -0.016090 0.001528 0.014562 1.950067 1.599231 -0.121687 -0.004347 2.669481 0.105572 1.581489 0.000266 7 H 3.007054 4.191651 2.672907 0.134548 1.084905 0.82223023E+01 0.80269836E+02 1.670879 1.624089 -0.963635 2.432733 0.998786 3.234072 8.668862 0.521543 1.202977 -0.728993 -0.004090 0.039963 -0.004424 0.040414 -0.002335 -0.000185 -0.011364 -0.024980 0.004278 -0.013571 -0.005625 0.019196 1.666411 1.436361 -0.122190 0.000523 2.109576 0.015243 1.453295 0.000263 8 H 3.313369 2.838963 0.842149 0.096146 1.117128 0.83063784E+01 0.82642026E+02 1.804819 1.704480 -1.040854 2.382656 0.997019 3.637906 10.386161 0.469368 1.311607 -0.701796 -0.001393 0.022804 -0.041217 0.047126 -0.002426 0.003213 -0.008646 -0.031367 0.011879 -0.018178 -0.000954 0.019132 1.843228 1.521395 -0.003818 -0.068993 1.521415 -0.199513 2.486875 0.000233 9 H 4.257266 1.730924 8.395722 0.104651 1.206111 0.84149933E+01 0.82447394E+02 1.781174 1.628262 -0.902297 2.453581 0.998842 3.289904 8.771458 0.529123 1.181480 -0.733892 0.027132 0.008438 -0.039200 0.048415 -0.007318 -0.015496 -0.003677 0.004791 -0.000488 -0.018155 0.000968 0.017187 1.861283 1.740375 0.064207 -0.504902 1.504446 -0.273021 2.339028 0.000306 10 H 4.371341 -0.112413 9.882027 0.129033 1.161414 0.84899659E+01 0.83924263E+02 1.768358 1.661411 -1.164011 2.334154 0.996674 3.417971 9.355001 0.508212 1.219213 -0.723308 0.026432 -0.027832 -0.006774 0.038977 -0.009868 -0.014602 0.002169 -0.012400 -0.002265 -0.019675 0.001847 0.017828 1.807839 1.869159 -0.494886 -0.010453 2.031425 -0.098853 1.522933 0.000532 11 H 2.374183 6.564690 11.726346 0.135101 1.025488 0.74568832E+01 0.70792987E+02 1.584244 1.526091 -0.954807 2.438686 0.998876 3.124596 8.165598 0.550857 1.171209 -0.736455 0.000281 -0.037318 0.009102 0.038413 0.000897 -0.002786 -0.009501 -0.019478 0.012920 -0.012390 -0.003421 0.015810 1.590257 1.282271 -0.019794 -0.006808 2.100246 -0.079901 1.388253 0.000303 12 H 2.032381 8.203231 13.298086 0.089918 1.243265 0.95245383E+01 0.97803325E+02 1.919945 1.812654 -1.143518 2.331462 0.995041 3.730747 10.728614 0.461083 1.293651 -0.706066 -0.007213 -0.016047 0.042053 0.045585 -0.001172 -0.003643 -0.006165 -0.025988 0.013478 -0.016090 0.001528 0.014562 1.950071 1.599233 0.017608 -0.120486 1.579329 -0.093738 2.671652 0.000266 13 H 2.702964 9.431130 8.957155 0.134544 1.084909 0.82223464E+01 0.80270394E+02 1.670886 1.624095 -0.963641 2.432730 0.998786 3.234079 8.668895 0.521540 1.202980 -0.728992 0.004090 0.011539 -0.038516 0.040415 0.000238 -0.002330 -0.012460 -0.018985 0.022264 -0.013571 -0.005625 0.019196 1.666418 1.436367 0.022490 -0.120105 1.469135 -0.101849 2.093752 0.000263 14 H 2.396649 10.988761 10.617042 0.096142 1.117131 0.83064073E+01 0.82642411E+02 1.804825 1.704486 -1.040862 2.382652 0.997019 3.637918 10.386212 0.469366 1.311610 -0.701796 0.001393 0.044647 -0.015019 0.047126 0.003597 -0.001809 -0.009811 -0.024998 0.030988 -0.018178 -0.000954 0.019133 1.843234 1.521400 -0.067182 -0.016164 2.526249 -0.015803 1.482054 0.000233 15 H 1.452752 3.359074 10.348531 0.104651 1.206107 0.84149559E+01 0.82446936E+02 1.781170 1.628259 -0.902292 2.453584 0.998842 3.289898 8.771437 0.529123 1.181480 -0.733892 -0.027132 0.040078 -0.001250 0.048415 -0.013928 -0.009985 -0.003058 0.001408 -0.010637 -0.018155 0.000968 0.017187 1.861278 1.740371 -0.508215 -0.027645 2.408629 -0.107709 1.434834 0.000306 16 H 1.338677 1.565487 11.894505 0.129035 1.161409 0.84899206E+01 0.83923684E+02 1.768351 1.661405 -1.164007 2.334156 0.996674 3.417964 9.354968 0.508214 1.219210 -0.723309 -0.026432 0.001658 0.028597 0.038977 -0.012590 -0.012333 0.000731 -0.004537 0.021322 -0.019675 0.001847 0.017828 1.807831 1.869151 0.078720 -0.488693 1.574351 -0.182415 1.979992 0.000533 17 H -1.372467 10.354508 8.566593 0.135117 1.025488 0.74568835E+01 0.70792989E+02 1.584239 1.526086 -0.954801 2.438689 0.998876 3.124598 8.165602 0.550860 1.171203 -0.736456 0.000281 0.015664 -0.035072 0.038412 -0.002902 0.000381 -0.009466 -0.019667 0.012351 -0.012390 -0.003421 0.015810 1.590251 1.282268 -0.003137 -0.020695 1.439550 -0.200693 2.048936 0.000302 18 H -1.714269 11.605934 10.461089 0.089924 1.243261 0.95244968E+01 0.97802743E+02 1.919936 1.812645 -1.143509 2.331466 0.995041 3.730736 10.728556 0.461086 1.293645 -0.706067 -0.007213 0.044253 -0.008222 0.045585 -0.003373 -0.001808 -0.006873 -0.022116 0.025092 -0.016090 0.001528 0.014562 1.950062 1.599226 -0.121687 -0.004347 2.669474 0.105571 1.581485 0.000266 19 H -1.043686 7.114950 10.888266 0.134559 1.084895 0.82222070E+01 0.80268604E+02 1.670860 1.624071 -0.963633 2.432733 0.998786 3.234057 8.668781 0.521550 1.202965 -0.728995 0.004091 -0.039962 0.004424 0.040414 -0.002335 -0.000185 -0.011365 -0.024981 0.004278 -0.013572 -0.005625 0.019197 1.666392 1.436347 -0.122188 0.000523 2.109549 0.015243 1.453280 0.000261 20 H -1.350001 8.467638 12.719024 0.096150 1.117127 0.83063695E+01 0.82641895E+02 1.804815 1.704477 -1.040850 2.382658 0.997019 3.637903 10.386141 0.469369 1.311603 -0.701797 0.001393 -0.022804 0.041217 0.047126 -0.002426 0.003213 -0.008646 -0.031367 0.011879 -0.018178 -0.000955 0.019133 1.843224 1.521392 -0.003818 -0.068992 1.521412 -0.199512 2.486867 0.000233 21 H -2.293898 9.575677 5.165451 0.104645 1.206060 0.84145590E+01 0.82442099E+02 1.781131 1.628226 -0.902134 2.453655 0.998843 3.289835 8.771227 0.529126 1.181488 -0.733890 -0.027131 -0.008440 0.039197 0.048412 -0.007317 -0.015496 -0.003681 0.004777 -0.000502 -0.018159 0.000977 0.017181 1.861235 1.740333 0.064205 -0.504883 1.504411 -0.273010 2.338962 0.000307 22 H -2.407973 11.419014 3.679146 0.129038 1.161414 0.84899704E+01 0.83924346E+02 1.768358 1.661412 -1.164011 2.334154 0.996674 3.417977 9.355030 0.508212 1.219213 -0.723308 -0.026432 0.027832 0.006773 0.038977 -0.009868 -0.014602 0.002169 -0.012400 -0.002265 -0.019675 0.001846 0.017828 1.807839 1.869159 -0.494884 -0.010453 2.031424 -0.098852 1.522934 0.000530 23 H -0.410815 4.741911 1.834827 0.135112 1.025492 0.74569183E+01 0.70793405E+02 1.584245 1.526091 -0.954809 2.438685 0.998876 3.124604 8.165624 0.550858 1.171205 -0.736455 -0.000281 0.037317 -0.009102 0.038412 0.000897 -0.002786 -0.009501 -0.019477 0.012923 -0.012390 -0.003421 0.015811 1.590257 1.282272 -0.019794 -0.006808 2.100245 -0.079901 1.388254 0.000302 24 H -0.069013 3.103370 0.263087 0.089921 1.243264 0.95245221E+01 0.97803064E+02 1.919939 1.812648 -1.143514 2.331463 0.995041 3.730740 10.728570 0.461086 1.293645 -0.706067 0.007213 0.016047 -0.042053 0.045585 -0.001172 -0.003643 -0.006165 -0.025988 0.013478 -0.016090 0.001528 0.014562 1.950065 1.599229 0.017608 -0.120485 1.579324 -0.093739 2.671643 0.000266 25 H -0.739596 1.875471 4.604018 0.134555 1.084902 0.82222685E+01 0.80269367E+02 1.670868 1.624079 -0.963640 2.432729 0.998786 3.234068 8.668824 0.521548 1.202967 -0.728995 -0.004091 -0.011539 0.038515 0.040414 0.000238 -0.002330 -0.012461 -0.018985 0.022264 -0.013572 -0.005625 0.019197 1.666400 1.436353 0.022490 -0.120103 1.469120 -0.101847 2.093727 0.000261 26 H -0.433281 0.317840 2.944131 0.096146 1.117130 0.83063988E+01 0.82642289E+02 1.804821 1.704483 -1.040859 2.382653 0.997019 3.637915 10.386194 0.469367 1.311607 -0.701796 -0.001393 -0.044647 0.015019 0.047126 0.003597 -0.001809 -0.009811 -0.024998 0.030988 -0.018178 -0.000955 0.019133 1.843230 1.521397 -0.067181 -0.016164 2.526243 -0.015804 1.482051 0.000233 27 H 0.510616 7.947527 3.212642 0.104645 1.206059 0.84145472E+01 0.82441947E+02 1.781128 1.628224 -0.902135 2.453655 0.998843 3.289834 8.771220 0.529127 1.181487 -0.733890 0.027131 -0.040076 0.001252 0.048412 -0.013927 -0.009985 -0.003065 0.001406 -0.010614 -0.018158 0.000977 0.017181 1.861233 1.740331 -0.508197 -0.027644 2.408563 -0.107704 1.434804 0.000308 28 H 0.624691 9.741114 1.666668 0.129039 1.161409 0.84899290E+01 0.83923822E+02 1.768353 1.661407 -1.164007 2.334156 0.996674 3.417970 9.355000 0.508213 1.219212 -0.723308 0.026432 -0.001657 -0.028597 0.038976 -0.012589 -0.012333 0.000731 -0.004537 0.021323 -0.019674 0.001846 0.017828 1.807833 1.869153 0.078720 -0.488692 1.574353 -0.182415 1.979993 0.000530 29 C 3.336003 1.362244 4.159754 -0.154883 29.659266 0.42694037E+03 0.99818301E+04 8.297799 6.894469 0.198419 2.039848 0.999744 29.061468 83.040045 0.627476 0.417509 -1.064586 -0.000138 0.012945 0.000148 0.012946 0.005884 0.007096 -0.016645 0.019333 0.006970 -0.024536 0.009434 0.015102 9.023403 4.996757 -0.974549 -0.860656 10.235160 3.065277 11.838291 0.002668 30 C 3.137220 2.732672 4.049095 0.045827 32.868852 0.43335247E+03 0.10148402E+05 9.113214 7.046860 -0.060312 2.000854 0.999227 26.696351 75.826698 0.608651 0.429716 -1.059149 0.008545 -0.019432 -0.028492 0.035531 0.010642 0.006868 -0.020577 0.042820 -0.067951 -0.039830 0.004515 0.035316 10.819823 5.455598 -1.158942 -1.122819 10.944237 4.704146 16.059635 -0.003631 31 C 3.533483 0.615613 3.011258 0.071456 24.824656 0.34319262E+03 0.76562685E+04 7.532848 6.284636 0.143970 2.060175 0.999454 26.647631 76.272585 0.636170 0.431572 -1.047708 -0.006185 0.032558 -0.033505 0.047126 0.001091 0.009791 -0.024298 0.013608 -0.092468 -0.043715 0.018252 0.025463 8.161041 4.696297 -0.690698 -0.557615 9.348936 2.219770 10.437890 -0.002337 32 C 2.947107 3.601818 5.264176 0.563389 23.781651 0.26834449E+03 0.56747548E+04 7.777326 5.889524 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3.707996 1.637869 9.139959 0.092502 27.651908 0.31468986E+03 0.68298947E+04 8.009823 5.949389 0.243884 2.100674 0.999808 25.467481 70.541410 0.669086 0.421787 -1.059899 -0.033161 0.024046 0.025058 0.048018 0.009366 0.002913 0.030814 0.063704 0.008435 -0.051476 0.016857 0.034620 9.459994 6.518982 -1.495336 -1.385977 11.266453 -4.884430 10.594547 -0.004197 36 C 3.749297 0.568512 10.006247 -0.144826 34.729287 0.43075835E+03 0.10119293E+05 9.293596 6.968845 -0.004302 1.972061 0.999581 29.429824 84.998276 0.616695 0.422785 -1.058548 -0.002268 0.012715 0.012004 0.017632 -0.005655 -0.001285 0.021209 0.000302 -0.038213 -0.026613 0.004706 0.021907 10.954975 8.039753 -1.432634 -1.752150 12.728628 -5.926823 12.096545 0.003680 37 C 2.374015 7.459668 11.473024 -0.154885 29.659265 0.42694000E+03 0.99818196E+04 8.297799 6.894465 0.198417 2.039847 0.999744 29.061468 83.040042 0.627477 0.417509 -1.064586 0.000137 0.002182 -0.012760 0.012946 0.005922 0.007064 -0.013242 0.000715 -0.048877 -0.024535 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8.009813 5.949384 0.243887 2.100675 0.999808 25.467454 70.541308 0.669086 0.421787 -1.059899 0.033162 -0.020324 -0.028160 0.048019 0.001181 0.009738 0.035202 0.039704 -0.063566 -0.051476 0.016856 0.034620 9.459978 6.518976 -1.094447 -1.720216 12.344501 -4.687314 9.516458 -0.004197 44 C 1.960721 1.565754 11.202343 -0.144827 34.729286 0.43075880E+03 0.10119306E+05 9.293598 6.968851 -0.004303 1.972060 0.999581 29.429834 84.998316 0.616694 0.422785 -1.058548 0.002268 -0.009522 -0.014666 0.017632 -0.000247 -0.005794 0.016483 0.026148 0.039327 -0.026613 0.004706 0.021907 10.954974 8.039756 -1.465928 -1.724391 14.214063 -5.655239 10.611105 0.003680 45 C -1.372635 9.944357 9.401419 -0.154882 29.659458 0.42694434E+03 0.99819494E+04 8.297841 6.894509 0.198404 2.039841 0.999744 29.061617 83.040673 0.627473 0.417510 -1.064585 0.000139 -0.012945 -0.000148 0.012946 0.005883 0.007094 -0.016645 0.019332 0.006969 -0.024534 0.009434 0.015100 9.023438 4.996783 -0.974553 -0.860656 10.235220 3.065274 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0.000000 0.108708 -0.090634 0.141534 -0.008296 -0.009950 0.065336 0.054406 -0.006622 -0.080573 0.022642 0.057931 10.327586 7.825999 -1.839092 -2.205808 12.296115 -3.925737 10.860644 0.044928 71 N -0.891641 -1.723832 12.931257 -0.520444 52.593789 0.84414324E+03 0.22963979E+05 11.590498 9.534947 -0.068216 1.941917 0.997411 33.524994 97.133421 0.557472 0.403879 -1.093978 -0.000002 0.048226 -0.040208 0.062789 0.007745 0.009287 -0.027484 0.009058 -0.029159 -0.035865 0.012620 0.023245 13.285142 17.249526 0.224294 0.269015 11.820318 -2.829826 10.785581 0.029803 72 N -0.891641 -0.814764 12.173323 0.447071 20.306049 0.21993592E+03 0.43415557E+04 6.141920 4.959071 0.008597 2.117176 0.998723 20.895404 54.256617 0.739982 0.419310 -1.067061 -0.000000 -0.030597 0.025510 0.039836 0.000348 0.000418 0.077110 0.106737 -0.050346 -0.109268 0.047488 0.061780 6.511076 5.311761 0.013322 0.015978 7.673687 -3.079157 6.547781 0.000169 73 N -0.891641 0.062912 11.441562 -0.349553 34.671655 0.49849997E+03 0.11794287E+05 8.432033 7.131572 1.057949 2.333164 0.999275 28.791463 75.809845 0.676648 0.382593 -1.117696 -0.000000 -0.066598 0.055526 0.086709 0.012258 0.014703 -0.007453 0.207090 -0.212541 -0.078744 -0.061908 0.140651 8.882852 8.103663 0.120734 0.144810 10.003298 -3.997500 8.541596 0.030311 74 N 2.855009 13.030433 0.629916 -0.520446 52.593851 0.84414460E+03 0.22964026E+05 11.590508 9.534956 -0.068217 1.941916 0.997411 33.525021 97.133531 0.557472 0.403879 -1.093977 0.000002 -0.048226 0.040208 0.062789 0.007744 0.009287 -0.027484 0.009059 -0.029159 -0.035865 0.012620 0.023244 13.285154 17.249552 0.224290 0.269010 11.820323 -2.829824 10.785586 0.029801 75 N 2.855009 12.121365 1.387850 0.447071 20.306026 0.21993573E+03 0.43415510E+04 6.141912 4.959067 0.008601 2.117177 0.998723 20.895401 54.256600 0.739983 0.419310 -1.067061 0.000000 0.030597 -0.025510 0.039836 0.000348 0.000417 0.077110 0.106737 -0.050346 -0.109268 0.047488 0.061780 6.511066 5.311757 0.013322 0.015977 7.673672 -3.079147 6.547770 0.000169 76 N 2.855009 11.243689 2.119611 -0.349552 34.671786 0.49850263E+03 0.11794368E+05 8.432068 7.131604 1.057943 2.333163 0.999275 28.791456 75.809949 0.676645 0.382594 -1.117695 0.000000 0.066597 -0.055525 0.086708 0.012257 0.014702 -0.007453 0.207090 -0.212541 -0.078744 -0.061908 0.140652 8.882887 8.103706 0.120734 0.144809 10.003331 -3.997509 8.541625 0.030313 77 O 1.803971 -0.811411 12.689596 -0.531541 46.112169 0.66221753E+03 0.16846252E+05 10.482374 8.170593 -0.259022 1.966352 0.994324 28.474991 78.133366 0.636892 0.378040 -1.119338 0.022115 -0.017939 0.008352 0.029675 0.036960 -0.024974 0.026251 0.040158 0.003813 -0.062471 0.018735 0.043736 12.622142 17.505975 3.580283 -5.756659 9.274296 -2.433223 11.086157 0.037686 78 O 2.826724 4.839869 5.106188 -0.537555 30.109602 0.51335221E+03 0.12214080E+05 7.639832 7.027413 0.743555 2.272240 0.998508 27.989662 73.490801 0.713599 0.360750 -1.136201 0.002404 -0.004061 0.003974 0.006169 0.003807 0.014870 -0.025470 0.027174 -0.375328 -0.129890 0.052508 0.077382 7.886231 5.906685 -0.760285 -0.001792 11.151984 1.015502 6.600025 0.018513 79 O 2.926468 3.011780 6.383922 -0.545812 39.497874 0.54614597E+03 0.13217712E+05 9.335196 7.248184 0.216481 2.106356 0.997830 28.147841 74.920254 0.701581 0.360729 -1.134443 -0.003900 0.039014 -0.036057 0.053267 0.007677 0.007796 -0.012329 0.055361 0.139879 -0.053802 0.004598 0.049204 11.252593 5.640750 -0.098358 -0.454952 7.071822 0.053991 21.045207 0.038312 80 O 3.906047 -1.322017 12.077174 -0.531533 46.111940 0.66221389E+03 0.16846132E+05 10.482331 8.170563 -0.259016 1.966355 0.994324 28.474914 78.133031 0.636894 0.378039 -1.119339 -0.022114 -0.011441 0.016144 0.029674 -0.031214 0.031866 0.028443 0.028172 -0.032147 -0.062472 0.018736 0.043736 12.622086 17.505894 -6.306667 2.486569 11.888445 -1.955258 8.471919 0.037687 81 O 2.883294 7.154104 7.881889 -0.537558 30.109708 0.51335459E+03 0.12214152E+05 7.639853 7.027432 0.743547 2.272237 0.998508 27.989702 73.490971 0.713597 0.360751 -1.136201 -0.002404 -0.004638 0.003280 0.006168 0.013943 0.006419 -0.054620 0.186610 0.102976 -0.129891 0.052508 0.077383 7.886254 5.906701 0.134971 -0.748213 6.387963 0.144508 11.364099 0.018513 82 O 2.783550 5.568429 9.450375 -0.545812 39.497854 0.54614551E+03 0.13217699E+05 9.335192 7.248180 0.216482 2.106356 0.997830 28.147841 74.920246 0.701581 0.360729 -1.134443 0.003900 0.042485 -0.031891 0.053265 0.006288 0.008954 0.005738 -0.043466 -0.156604 -0.053805 0.004598 0.049207 11.252588 5.640747 -0.429846 -0.178576 20.574128 2.522584 7.542889 0.038312 83 O 0.159397 12.118012 0.871577 -0.531541 46.112253 0.66221894E+03 0.16846297E+05 10.482386 8.170601 -0.259023 1.966351 0.994324 28.475023 78.133485 0.636892 0.378040 -1.119338 -0.022115 0.017940 -0.008351 0.029676 0.036960 -0.024973 0.026251 0.040157 0.003811 -0.062470 0.018735 0.043736 12.622155 17.506002 3.580286 -5.756661 9.274302 -2.433219 11.086160 0.037686 84 O -0.863356 6.466732 8.454985 -0.537533 30.109731 0.51335465E+03 0.12214147E+05 7.639822 7.027402 0.743585 2.272244 0.998508 27.989885 73.491309 0.713604 0.360748 -1.136204 -0.002397 0.004062 -0.003970 0.006165 0.003824 0.014867 -0.025477 0.027157 -0.375358 -0.129901 0.052520 0.077381 7.886224 5.906687 -0.760287 -0.001795 11.151981 1.015524 6.600002 0.018514 85 O -0.963100 8.294821 7.177251 -0.545809 39.496146 0.54612105E+03 0.13216924E+05 9.334814 7.247934 0.216786 2.106454 0.997831 28.147557 74.918335 0.701607 0.360720 -1.134453 0.003912 -0.039009 0.036062 0.053268 0.007722 0.007869 -0.012326 0.055361 0.139872 -0.053816 0.004594 0.049222 11.252072 5.640547 -0.098350 -0.454922 7.071548 0.053909 21.044122 0.038294 86 O -1.942679 12.628618 1.483999 -0.531533 46.112021 0.66221525E+03 0.16846176E+05 10.482342 8.170571 -0.259017 1.966355 0.994324 28.474945 78.133144 0.636894 0.378039 -1.119339 0.022114 0.011441 -0.016145 0.029675 -0.031213 0.031866 0.028443 0.028173 -0.032146 -0.062471 0.018735 0.043736 12.622097 17.505919 -6.306669 2.486572 11.888446 -1.955254 8.471926 0.037687 87 O -0.919926 4.152497 5.679284 -0.537535 30.109726 0.51335455E+03 0.12214144E+05 7.639821 7.027402 0.743585 2.272244 0.998508 27.989874 73.491275 0.713604 0.360748 -1.136204 0.002398 0.004636 -0.003282 0.006166 0.013937 0.006436 -0.054629 0.186610 0.103005 -0.129900 0.052519 0.077380 7.886224 5.906687 0.134969 -0.748213 6.387915 0.144523 11.364070 0.018514 88 O -0.820182 5.738172 4.110798 -0.545809 39.496137 0.54612077E+03 0.13216916E+05 9.334813 7.247932 0.216782 2.106452 0.997831 28.147554 74.918330 0.701607 0.360720 -1.134452 -0.003911 -0.042491 0.031888 0.053269 0.006353 0.009010 0.005742 -0.043459 -0.156583 -0.053814 0.004593 0.049221 11.252072 5.640546 -0.429818 -0.178563 20.573108 2.522368 7.542562 0.038294 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.011471 The total net atomic charge of the unit cell is -0.000001 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= 34996 The rms potential error without charges in kcal/mol is= 6.77825 The rms potential error with partial charges in kcal/mol is= 0.57783 The RRMSE value at monopole order= 0.08525 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59116 The RRMSE value at monopole order with cloud penetration is= 0.08721 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23677 The RRMSE value at dipole order= 0.03493 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23017 The RRMSE value at dipole order with cloud penetration= 0.03396 ****************************************************** 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.