50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.140500 0.000000 0.000000 }, { 2.301219 10.248005 0.000000 }, { 1.150606 5.123986 10.043474 }] Ni 9.425470 12.312970 5.086819 0.304974 Ni 4.204611 7.188967 4.956655 0.304965 H 8.140745 9.571630 3.776346 0.081964 H 3.046058 10.012294 4.419129 -0.015523 H 8.122277 8.546833 1.908260 0.143223 H 8.866002 13.127678 9.701996 0.226761 H 8.044572 2.654230 2.169390 0.071743 H 8.777290 12.297593 7.833910 0.191743 H 7.454860 1.731913 -0.020087 0.133843 H 8.027344 4.498864 6.247041 0.085769 H 8.545374 5.246965 8.215562 0.258373 H 2.919885 4.447624 6.267128 0.083322 H 5.965699 4.888289 5.624345 -0.014143 H 5.202634 13.670825 8.135214 0.144413 H 3.645145 8.003691 0.341478 0.227617 H 5.124930 7.778223 7.874084 0.071526 H 3.556432 7.173600 2.209564 0.193160 H 3.384610 1.731913 0.020087 0.134195 H 5.107704 9.622870 3.796433 0.086145 H 5.625735 10.370978 1.827912 0.256517 C 9.915225 14.566499 9.446892 0.228238 C 8.947873 10.080961 0.739200 0.068690 C 8.706989 10.146545 3.107451 0.080687 C 8.519253 9.437385 1.908260 -0.195035 C 7.257289 1.098585 0.851687 -0.189358 C 9.229333 13.404375 9.290213 -0.341746 C 7.384457 1.654025 2.103103 0.102213 C 2.860621 9.846274 5.441554 0.470360 C 8.118874 4.833970 8.273814 -0.457693 C 9.054010 12.804869 8.074953 -0.056356 C 7.969034 4.228315 7.080649 0.117998 C 4.694369 9.442511 0.596582 0.227673 C 3.727011 4.956945 9.304274 0.068722 C 3.486128 5.022536 6.936023 0.078904 C 3.298391 4.313372 8.135214 -0.195808 C 4.337646 6.222574 9.191787 -0.189960 C 4.008477 8.280387 0.753261 -0.342693 C 4.464814 6.778017 7.940371 0.101980 C 5.780262 4.722273 4.601920 0.469951 C 5.199236 9.957984 1.769660 -0.455085 C 3.833152 7.680877 1.968521 -0.058709 C 5.049395 9.352324 2.962825 0.116680 N 9.261025 11.348635 3.252077 -0.172965 N 9.600394 13.320345 6.952093 -0.158238 N 4.040164 6.224627 6.791397 -0.172121 N 4.379536 8.196349 3.091381 -0.156534 O 10.233539 10.640494 6.032110 -0.483791 O 3.345111 8.824547 5.961806 -0.495846 O 5.012681 5.516495 4.011364 -0.484769 O 6.264753 3.700548 4.081668 -0.495976 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 9.425470 12.312970 5.086819 0.304974 204.787057 0.39708433E+04 0.15113557E+06 26.048314 19.153682 0.403167 1.886504 0.998085 59.265286 171.792088 0.464482 0.346460 -1.196525 -0.027467 -0.014096 -0.005787 0.031411 -0.085750 0.064440 -0.087081 -0.235563 0.231571 -0.189386 -0.007920 0.197307 34.169047 19.856175 -8.341447 4.090590 41.403320 15.829488 41.247646 1.071665 2 Ni 4.204611 7.188967 4.956655 0.304965 204.687587 0.39692528E+04 0.15105720E+06 26.038908 19.149484 0.407004 1.887696 0.998092 59.254784 171.741474 0.464555 0.346447 -1.196558 -0.027729 -0.014739 0.006080 0.031986 -0.085089 -0.064881 0.086540 -0.236150 0.232701 -0.189654 -0.007235 0.196889 34.152528 19.851084 -8.342711 -4.088446 41.388206 -15.810781 41.218294 1.071128 3 H 8.140745 9.571630 3.776346 0.081964 1.890930 0.15992781E+02 0.18480322E+03 2.434886 2.266502 -1.244943 2.244221 0.995717 4.211943 12.375280 0.440049 1.204535 -0.727091 -0.036232 -0.044271 0.013500 0.058779 0.014029 -0.005306 -0.004432 -0.024592 -0.005684 -0.018294 -0.002998 0.021291 2.491729 2.472336 0.465720 -0.458267 2.237873 -0.460738 2.764978 -0.000757 4 H 3.046058 10.012294 4.419129 -0.015523 2.006577 0.17400090E+02 0.20669968E+03 2.532698 2.348803 -1.521695 2.057147 0.993800 5.190714 15.797812 0.433655 1.188976 -0.724694 0.010282 0.007535 -0.062406 0.063695 0.000101 -0.004233 -0.004707 0.011145 0.035311 -0.012420 -0.001495 0.013914 2.636785 2.235912 -0.246173 -0.357896 2.036203 -0.175416 3.638241 -0.000615 5 H 8.122277 8.546833 1.908260 0.143223 1.068448 0.80128140E+01 0.77827971E+02 1.667816 1.613031 -0.858236 2.486306 0.999080 3.193578 8.576803 0.517874 1.217676 -0.725790 -0.016374 -0.037829 -0.002242 0.041281 0.013297 -0.000995 0.002096 -0.027174 0.013343 -0.021349 0.004365 0.016984 1.676293 1.593034 0.298507 0.010823 1.923931 0.045530 1.511914 0.000123 6 H 8.866002 13.127678 9.701996 0.226761 0.447760 0.25490840E+01 0.18704406E+02 0.946230 0.921869 -0.988470 2.495377 0.999962 2.390927 5.689562 0.667668 1.250219 -0.716784 -0.009195 -0.009336 -0.000028 0.013104 0.010525 -0.004126 -0.001679 -0.004792 -0.013037 -0.009646 -0.004163 0.013809 0.953397 0.921193 0.075673 -0.100896 0.879503 -0.016696 1.059495 -0.000170 7 H 8.044572 2.654230 2.169390 0.071743 2.698119 0.24712325E+02 0.31165665E+03 2.853438 2.635833 -1.344990 2.144652 0.994283 4.600299 13.169415 0.460670 1.054274 -0.767937 0.040451 0.063292 0.000366 0.075115 0.024249 -0.007459 -0.005108 -0.023492 0.004719 -0.028187 -0.000524 0.028711 2.954642 2.735962 0.800794 0.053746 3.732037 0.382362 2.395928 0.000113 8 H 8.777290 12.297593 7.833910 0.191743 0.507502 0.28783364E+01 0.21732543E+02 1.016867 0.971411 -0.998666 2.475758 0.999960 2.503665 6.008210 0.659843 1.229408 -0.721092 -0.000196 -0.009237 -0.010768 0.014189 0.006076 0.000744 0.007147 -0.007632 0.000860 -0.008610 -0.002592 0.011203 1.036279 0.941902 0.135852 0.029664 1.149926 0.143871 1.017010 -0.000761 9 H 7.454860 1.731913 -0.020087 0.133843 1.555279 0.12898142E+02 0.14016372E+03 2.093718 2.006068 -1.084780 2.346921 0.996962 3.641278 10.118530 0.481728 1.170026 -0.738028 0.003238 0.030854 -0.039147 0.049950 0.011005 -0.000568 -0.006384 -0.032332 0.049200 -0.027798 0.007138 0.020660 2.103700 1.771432 0.141570 -0.165393 2.023429 -0.351288 2.516240 0.000406 10 H 8.027344 4.498864 6.247041 0.085769 1.195502 0.85617868E+01 0.85393132E+02 1.846143 1.699219 -0.983631 2.395860 0.998577 3.612655 10.155862 0.485604 1.264636 -0.711852 -0.014966 0.005219 -0.044279 0.047031 0.007247 0.004716 -0.004150 -0.019727 0.052283 -0.021809 0.003135 0.018673 1.911157 1.609266 0.073272 0.028000 1.544521 -0.264868 2.579683 -0.000773 11 H 8.545374 5.246965 8.215562 0.258373 0.408479 0.22939850E+01 0.16500743E+02 0.919481 0.899318 -1.090292 2.462809 0.999941 2.335468 5.619714 0.644060 1.322108 -0.702290 0.004479 0.002849 -0.006483 0.008379 0.007019 -0.003172 -0.008318 -0.000829 0.003726 -0.009450 -0.003205 0.012655 0.928609 0.956002 0.124569 0.004766 0.903793 0.042251 0.926033 -0.000199 12 H 2.919885 4.447624 6.267128 0.083322 1.881888 0.15901133E+02 0.18350678E+03 2.428898 2.261405 -1.248289 2.243494 0.995684 4.201307 12.341852 0.440070 1.206035 -0.726760 -0.035627 -0.043814 -0.013424 0.058045 0.014054 0.005241 0.004453 -0.024393 -0.006744 -0.018061 -0.003327 0.021388 2.485428 2.466128 0.463749 0.456412 2.232438 0.458853 2.757718 -0.000750 13 H 5.965699 4.888289 5.624345 -0.014143 1.999892 0.17330236E+02 0.20568439E+03 2.528388 2.345113 -1.523644 2.056955 0.993800 5.181264 15.767318 0.433665 1.190020 -0.724459 0.010064 0.007587 0.061749 0.063022 0.000153 0.004228 0.004469 0.011086 0.035929 -0.012386 -0.001625 0.014011 2.632121 2.232273 -0.245436 0.357057 2.032950 0.174946 3.631138 -0.000614 14 H 5.202634 13.670825 8.135214 0.144413 1.064150 0.79745583E+01 0.77387149E+02 1.665970 1.611358 -0.872066 2.481838 0.998973 3.185721 8.560318 0.516934 1.220980 -0.725079 -0.016362 -0.037273 0.002164 0.040764 0.013177 0.001022 -0.002252 -0.027074 0.013684 -0.021297 0.004449 0.016848 1.674420 1.591373 0.297842 -0.010774 1.921416 -0.045422 1.510470 0.000125 15 H 3.645145 8.003691 0.341478 0.227617 0.447147 0.25446427E+01 0.18664133E+02 0.945412 0.921092 -0.988057 2.496037 0.999966 2.389047 5.684370 0.667905 1.250290 -0.716756 -0.008754 -0.009167 0.000412 0.012682 0.010453 0.004116 0.001732 -0.005011 -0.012773 -0.009617 -0.004120 0.013737 0.952567 0.920427 0.075576 0.100762 0.878785 0.016698 1.058489 -0.000169 16 H 5.124930 7.778223 7.874084 0.071526 2.700795 0.24741868E+02 0.31211989E+03 2.855184 2.637288 -1.349461 2.142955 0.994360 4.602695 13.177836 0.460578 1.054178 -0.767961 0.040544 0.063497 -0.000501 0.075339 0.024255 0.007483 0.005259 -0.023307 0.004677 -0.028129 -0.000637 0.028766 2.956537 2.737602 0.801538 -0.053826 3.734672 -0.382821 2.397337 0.000110 17 H 3.556432 7.173600 2.209564 0.193160 0.505776 0.28673374E+01 0.21635799E+02 1.016188 0.970848 -0.999077 2.476320 0.999959 2.499335 6.002276 0.658502 1.232693 -0.720377 -0.000562 -0.009398 0.010799 0.014327 0.006131 -0.000694 -0.006984 -0.007444 0.001238 -0.008624 -0.002400 0.011024 1.035566 0.941365 0.135572 -0.029504 1.148933 -0.143506 1.016401 -0.000761 18 H 3.384610 1.731913 0.020087 0.134195 1.552767 0.12872178E+02 0.13980670E+03 2.091083 2.003738 -1.082480 2.348025 0.996903 3.638617 10.107386 0.482135 1.169664 -0.738108 0.003137 0.030811 0.038832 0.049670 0.011063 0.000617 0.006505 -0.032160 0.048865 -0.027704 0.006997 0.020707 2.100986 1.769433 0.141237 0.164985 2.020926 0.350431 2.512597 0.000408 19 H 5.107704 9.622870 3.796433 0.086145 1.193410 0.85439351E+01 0.85163451E+02 1.843274 1.696903 -0.976748 2.398764 0.998637 3.609478 10.141064 0.486209 1.263826 -0.712026 -0.015046 0.005260 0.044257 0.047040 0.007367 -0.004659 0.004285 -0.019777 0.051639 -0.021797 0.003283 0.018515 1.908052 1.607179 0.073079 -0.028017 1.542416 0.264091 2.574562 -0.000774 20 H 5.625735 10.370978 1.827912 0.256517 0.409627 0.23027795E+01 0.16582654E+02 0.921896 0.901596 -1.089328 2.462390 0.999943 2.341017 5.639345 0.642542 1.323740 -0.701955 0.004639 0.003181 0.006457 0.008563 0.007086 0.003189 0.008451 -0.000960 0.004546 -0.009612 -0.003223 0.012835 0.931071 0.958665 0.125260 -0.004768 0.906195 -0.042400 0.928352 -0.000201 21 C 9.915225 14.566499 9.446892 0.228238 30.288741 0.34795870E+03 0.77061248E+04 8.596746 6.300413 0.137385 2.092651 0.999115 23.885925 65.768443 0.646482 0.427801 -1.061357 0.000402 -0.007812 -0.039083 0.039859 0.046532 -0.021104 -0.017061 -0.041882 0.035356 -0.058048 -0.001261 0.059309 10.519397 6.486958 2.163424 0.695394 8.284201 4.167392 16.787031 -0.017750 22 C 8.947873 10.080961 0.739200 0.068690 34.773640 0.43115135E+03 0.10044342E+05 9.346429 6.943615 0.160303 2.063505 0.999550 26.491875 74.089935 0.626963 0.419346 -1.069845 0.005872 0.019666 0.037549 0.042792 0.015814 -0.010628 0.006807 0.007761 0.014491 -0.023747 0.007518 0.016229 11.404875 6.644368 2.241181 0.855029 9.618269 4.230798 17.951989 -0.023558 23 C 8.706989 10.146545 3.107451 0.080687 28.216230 0.37161331E+03 0.84027927E+04 8.021620 6.390300 0.353945 2.114688 0.999777 26.817026 75.674477 0.657342 0.412081 -1.066702 0.035151 0.061060 -0.020195 0.073293 -0.019992 0.012855 -0.022973 0.040284 -0.064840 -0.039321 -0.006592 0.045912 8.951777 6.711912 3.037922 0.398468 9.733634 1.972554 10.409786 -0.013131 24 C 8.519253 9.437385 1.908260 -0.195035 32.317611 0.47178763E+03 0.11273431E+05 8.732653 7.186163 0.314304 2.074196 0.999624 29.699709 84.908983 0.624479 0.410468 -1.072521 -0.006400 0.004549 -0.012019 0.014357 0.007442 0.007390 0.008952 -0.009382 -0.091859 -0.033014 0.006616 0.026399 9.712424 6.595317 1.876697 -0.218780 8.283712 1.735304 14.258243 -0.002018 25 C 7.257289 1.098585 0.851687 -0.189358 35.698814 0.50989175E+03 0.12412613E+05 9.259640 7.420590 0.236160 2.033552 0.999842 30.575394 87.992280 0.621285 0.404977 -1.077023 -0.005115 -0.024386 -0.001924 0.024991 -0.008022 -0.020669 -0.020785 0.000991 0.056797 -0.033793 -0.001438 0.035232 10.421623 6.508122 2.330925 0.764514 10.416986 3.263945 14.339759 -0.002226 26 C 9.229333 13.404375 9.290213 -0.341746 25.512477 0.33549940E+03 0.74849256E+04 8.061037 6.533744 -0.188378 1.933421 0.999213 29.090893 84.833961 0.575369 0.477160 -1.015920 0.046881 -0.006915 -0.077081 0.090482 -0.010991 0.018744 -0.012742 -0.020761 0.018742 -0.025123 -0.004705 0.029828 9.035014 6.540780 2.280796 0.690813 8.701598 3.678441 11.862665 -0.003755 27 C 7.384457 1.654025 2.103103 0.102213 31.242546 0.40491166E+03 0.93395640E+04 8.616308 6.700069 0.159027 2.043598 0.999671 27.349025 77.547102 0.638720 0.415747 -1.066018 -0.046919 -0.035295 0.044968 0.073954 -0.019953 -0.004632 -0.004852 0.002745 -0.131379 -0.044758 0.002861 0.041897 9.796159 6.115154 2.155072 -0.223358 9.577694 2.608721 13.695629 -0.012311 28 C 2.860621 9.846274 5.441554 0.470360 25.690180 0.26136234E+03 0.55067902E+04 7.911609 5.654992 -0.011773 2.024098 0.999512 24.522983 70.694761 0.633575 0.458831 -1.020564 -0.013429 -0.011857 0.079103 0.081106 0.099727 0.037409 0.025787 0.094394 -0.087579 -0.095791 -0.041518 0.137309 9.442443 7.723989 -5.089465 -0.731344 12.235295 -0.412566 8.368046 -0.004511 29 C 8.118874 4.833970 8.273814 -0.457693 31.054824 0.41643372E+03 0.98594400E+04 9.454151 7.499923 -0.486008 1.809145 0.998702 32.278550 98.695802 0.510741 0.506523 -0.995471 -0.082238 -0.043182 -0.003503 0.092952 -0.034583 0.020243 -0.023848 -0.093055 -0.104028 -0.052671 -0.029883 0.082554 10.833010 7.706263 1.682495 -0.239720 7.258797 2.462508 17.533972 -0.005673 30 C 9.054010 12.804869 8.074953 -0.056356 22.122298 0.27394580E+03 0.58529890E+04 7.585171 6.092270 -0.259491 1.946289 0.998690 26.511498 77.515230 0.564246 0.508072 -0.992705 0.041733 0.064301 0.067410 0.102080 -0.015761 -0.043500 -0.054793 0.034073 -0.044545 -0.084050 0.024696 0.059353 8.516773 5.330995 1.139416 -0.268781 7.584018 3.120687 12.635306 -0.009939 31 C 7.969034 4.228315 7.080649 0.117998 23.895396 0.29306151E+03 0.62901683E+04 7.361171 5.786472 0.280437 2.119878 0.999692 25.257715 71.108516 0.666043 0.428450 -1.048720 -0.004723 0.002266 0.058508 0.058742 0.012329 0.014537 -0.003835 -0.016849 -0.066490 -0.030436 0.004144 0.026293 8.363398 5.581069 1.737626 1.350958 6.959371 2.252403 12.549753 -0.006897 32 C 4.694369 9.442511 0.596582 0.227673 30.312177 0.34828231E+03 0.77144982E+04 8.598250 6.301303 0.140345 2.093503 0.999104 23.896002 65.785010 0.646799 0.427524 -1.061609 -0.000489 -0.008457 0.038681 0.039597 0.046682 0.020956 0.016896 -0.042052 0.034888 -0.058132 -0.001146 0.059279 10.521113 6.487710 2.163762 -0.695037 8.285250 -4.167815 16.790380 -0.017752 33 C 3.727011 4.956945 9.304274 0.068722 34.762088 0.43099340E+03 0.10039709E+05 9.343669 6.941929 0.158959 2.063299 0.999541 26.488876 74.077221 0.627097 0.419296 -1.069880 0.006986 0.019896 -0.036200 0.041894 0.015957 0.010888 -0.007306 0.007500 0.015357 -0.024325 0.008098 0.016227 11.400703 6.642437 2.240320 -0.854983 9.615185 -4.229297 17.944487 -0.023526 34 C 3.486128 5.022536 6.936023 0.078904 28.271918 0.37259907E+03 0.84302861E+04 8.030154 6.397462 0.349097 2.112582 0.999769 26.852565 75.787063 0.657205 0.411912 -1.066859 0.035618 0.060584 0.021766 0.073571 -0.020883 -0.012817 0.022448 0.041500 -0.066937 -0.039380 -0.007607 0.046987 8.961299 6.718108 3.040258 -0.401171 9.743422 -1.977649 10.422366 -0.013145 35 C 3.298391 4.313372 8.135214 -0.195808 32.366441 0.47274185E+03 0.11302673E+05 8.743080 7.194820 0.309873 2.072763 0.999629 29.728366 85.033160 0.623881 0.410627 -1.072347 -0.005825 0.006519 0.013645 0.016205 0.006555 -0.006870 -0.008200 -0.009442 -0.093580 -0.033243 0.007643 0.025601 9.723946 6.603637 1.878491 0.218435 8.291896 -1.737965 14.276304 -0.002016 36 C 4.337646 6.222574 9.191787 -0.189960 35.711732 0.51019425E+03 0.12422101E+05 9.262989 7.423952 0.235677 2.033360 0.999848 30.582862 88.027832 0.620984 0.405104 -1.076914 -0.005121 -0.024061 0.001454 0.024643 -0.008462 0.020536 0.020642 0.001997 0.058396 -0.034065 -0.001250 0.035316 10.424818 6.510994 2.332279 -0.765739 10.421864 -3.266796 14.341597 -0.002225 37 C 4.008477 8.280387 0.753261 -0.342693 25.513638 0.33550487E+03 0.74849345E+04 8.060514 6.533179 -0.188677 1.933270 0.999239 29.091101 84.828605 0.575487 0.477069 -1.015988 0.046211 -0.007767 0.077827 0.090845 -0.011316 -0.018999 0.012105 -0.019723 0.018417 -0.025070 -0.004485 0.029554 9.034415 6.540173 2.280490 -0.691250 8.701289 -3.678804 11.861782 -0.003749 38 C 4.464814 6.778017 7.940371 0.101980 31.252738 0.40509305E+03 0.93448797E+04 8.618432 6.701877 0.154098 2.042120 0.999724 27.355493 77.572464 0.638584 0.415786 -1.065984 -0.046516 -0.034777 -0.044846 0.073378 -0.019825 0.004685 0.004955 0.003139 -0.131513 -0.044830 0.003024 0.041806 9.798191 6.116893 2.156569 0.223057 9.581675 -2.609583 13.696004 -0.012320 39 C 5.780262 4.722273 4.601920 0.469951 25.675781 0.26120430E+03 0.55025179E+04 7.908711 5.653274 -0.015359 2.023233 0.999558 24.512431 70.653655 0.633686 0.458829 -1.020586 -0.014852 -0.012173 -0.081111 0.083353 0.099348 -0.036874 -0.026013 0.095362 -0.091313 -0.095081 -0.042429 0.137510 9.438919 7.721572 -5.087813 0.731039 12.231603 0.411781 8.363583 -0.004520 40 C 5.199236 9.957984 1.769660 -0.455085 30.979226 0.41523879E+03 0.98242707E+04 9.437611 7.487698 -0.483303 1.810398 0.998689 32.248738 98.576115 0.511298 0.506326 -0.995549 -0.081566 -0.042821 0.002944 0.092170 -0.033768 -0.020228 0.023887 -0.092910 -0.106541 -0.052787 -0.029591 0.082378 10.812506 7.694240 1.680980 0.240277 7.247346 -2.455176 17.495933 -0.005667 41 C 3.833152 7.680877 1.968521 -0.058709 22.189270 0.27500442E+03 0.58814570E+04 7.601592 6.104987 -0.262111 1.944905 0.998600 26.551518 77.678722 0.563508 0.508231 -0.992596 0.043437 0.065561 -0.068139 0.104058 -0.016493 0.043588 0.055644 0.035446 -0.046182 -0.085439 0.025832 0.059607 8.535729 5.342276 1.141220 0.270706 7.599775 -3.127799 12.665136 -0.009948 42 C 5.049395 9.352324 2.962825 0.116680 23.924187 0.29353310E+03 0.63030811E+04 7.369848 5.793634 0.275411 2.118175 0.999690 25.273149 71.177226 0.665172 0.428821 -1.048450 -0.003937 0.003107 -0.059572 0.059783 0.011981 -0.014607 0.003471 -0.017250 -0.067389 -0.030557 0.004257 0.026300 8.373260 5.588889 1.741160 -1.354017 6.969017 -2.257582 12.561872 -0.006899 43 N 9.261025 11.348635 3.252077 -0.172965 37.966092 0.51822503E+03 0.12585654E+05 9.653763 7.522933 -0.374538 1.907593 0.998160 28.106644 79.115364 0.615831 0.409531 -1.080933 -0.025910 -0.042111 -0.104113 0.115257 -0.011573 -0.001734 -0.029912 -0.014642 -0.111982 -0.049802 0.008467 0.041335 11.258109 6.794859 2.223184 0.225247 12.364642 3.133246 14.614827 0.012053 44 N 9.600394 13.320345 6.952093 -0.158238 32.738969 0.48547655E+03 0.11512956E+05 8.566050 7.099960 0.088327 2.072948 0.998225 26.593393 72.183189 0.663304 0.389381 -1.102879 0.009619 0.027014 0.136398 0.139379 0.020914 -0.027077 -0.062638 -0.063298 -0.110225 -0.073340 -0.018775 0.092115 9.703527 6.380559 1.978840 -0.337648 10.086835 2.427193 12.643186 0.013802 45 N 4.040164 6.224627 6.791397 -0.172121 37.898852 0.51720847E+03 0.12552820E+05 9.636216 7.510932 -0.369123 1.909533 0.998114 28.079123 78.971545 0.616989 0.409028 -1.081436 -0.026042 -0.042383 0.104502 0.115737 -0.011821 0.001552 0.030195 -0.014974 -0.111337 -0.049798 0.008074 0.041724 11.235382 6.783463 2.219314 -0.223733 12.340238 -3.123218 14.582444 0.012034 46 N 4.379536 8.196349 3.091381 -0.156534 32.657707 0.48397885E+03 0.11467543E+05 8.549152 7.086845 0.090861 2.074579 0.998318 26.552585 72.020144 0.664280 0.389144 -1.103147 0.009660 0.027817 -0.135955 0.139107 0.022055 0.027880 0.062964 -0.064737 -0.112943 -0.074230 -0.019510 0.093740 9.682471 6.369721 1.975596 0.338753 10.065939 -2.416145 12.611753 0.013806 47 O 10.233539 10.640494 6.032110 -0.483791 39.760734 0.52542659E+03 0.12613351E+05 9.396857 7.154111 0.045390 2.053007 0.997917 27.806766 74.084737 0.698485 0.365284 -1.129146 0.018316 -0.017596 -0.032642 0.041359 -0.049858 0.015889 0.043152 -0.013084 -0.256999 -0.104860 0.008835 0.096025 11.255238 9.896277 -6.586941 -1.889024 15.658067 3.205423 8.211368 0.028083 48 O 3.345111 8.824547 5.961806 -0.495846 44.632151 0.57371885E+03 0.14093396E+05 10.192169 7.526205 -0.068750 2.006984 0.998200 28.446331 76.926822 0.673450 0.370241 -1.124179 -0.022471 0.021584 -0.027631 0.041645 -0.021894 0.028943 0.007678 -0.063006 -0.282285 -0.102177 0.016755 0.085422 12.447693 9.241943 -6.780414 1.491083 19.348663 -4.112322 8.752473 0.025314 49 O 5.012681 5.516495 4.011364 -0.484769 39.817929 0.52630933E+03 0.12640110E+05 9.406226 7.160504 0.045038 2.052455 0.997949 27.826710 74.159276 0.698102 0.365323 -1.129092 0.018440 -0.017134 0.032227 0.040892 -0.049751 -0.015662 -0.043316 -0.012211 -0.256691 -0.104801 0.008954 0.095846 11.267283 9.906184 -6.595352 1.889867 15.677452 -3.207781 8.218213 0.028064 50 O 6.264753 3.700548 4.081668 -0.495976 44.651802 0.57401451E+03 0.14102623E+05 10.195543 7.528496 -0.070313 2.006559 0.998207 28.451131 76.947808 0.673293 0.370275 -1.124141 -0.022396 0.022201 0.027297 0.041709 -0.021590 -0.029012 -0.006959 -0.064116 -0.282850 -0.102305 0.016493 0.085811 12.452240 9.245662 -6.783974 -1.490650 19.357132 4.111978 8.753925 0.025321 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.092474 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= 25926 The rms potential error without charges in kcal/mol is= 4.51104 The rms potential error with partial charges in kcal/mol is= 1.36984 The RRMSE value at monopole order= 0.30366 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.37219 The RRMSE value at monopole order with cloud penetration is= 0.30419 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55063 The RRMSE value at dipole order= 0.12206 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54297 The RRMSE value at dipole order with cloud penetration= 0.12037 ****************************************************** 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.